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

User:   hao@node042.cluster
Date:   Sat Oct 30 18:34:10 2021
Arch:   x86_64
Pid:    85436
Python: 3.6.12
gpaw:   /software/kemi/gpaw/19.8.1/gpaw
_gpaw:  /software/kemi/gpaw/19.8.1/bin/gpaw-python
ase:    /software/kemi/ase/3.19.0/ase (version 3.19.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
libxc:  4.2.3
units:  Angstrom and eV
cores:  80

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

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

Initialize ...

O-setup:
  name: Oxygen
  id: 08071ca1eed670e7821b24b7eb4d558c
  Z: 8
  valence: 6
  core: 2
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz
  compensation charges: gauss, rc=0.21, lmax=2
  cutoffs: 1.17(filt), 0.83(core),
  valence states:
                energy  radius
    2s(2.00)   -24.041   0.688
    2p(4.00)    -8.984   0.598
    *s           3.170   0.688
    *p          18.228   0.598
    *d           0.000   0.619

  Using partial waves for O as LCAO basis

Mo-setup:
  name: Molybdenum
  id: d3ae7a3aa3388db264b1440cb8947821
  Z: 42
  valence: 14
  core: 28
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/Mo.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.16(filt), 1.42(core),
  valence states:
                energy  radius
    4s(2.00)   -64.254   1.238
    5s(1.00)    -3.985   1.238
    4p(6.00)   -38.450   1.296
    5p(0.00)    -1.035   1.296
    4d(5.00)    -3.699   1.296
    *d          23.512   1.296

  Using partial waves for Mo as LCAO basis

N-setup:
  name: Nitrogen
  id: ee8436d228dc42b9589ef0e60c8ce05c
  Z: 7
  valence: 5
  core: 2
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/N.RPBE.gz
  compensation charges: gauss, rc=0.18, lmax=2
  cutoffs: 1.11(filt), 0.96(core),
  valence states:
                energy  radius
    2s(2.00)   -18.658   0.603
    2p(3.00)    -7.050   0.529
    *s           8.553   0.603
    *p          20.161   0.529
    *d           0.000   0.577

  Using partial waves for N as LCAO basis

Reference energy: -2746472.961551

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 2

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 146.56 MiB
  Calculator: 1182.99 MiB
    Density: 82.61 MiB
      Arrays: 17.70 MiB
      Localized functions: 58.17 MiB
      Mixer: 6.74 MiB
    Hamiltonian: 15.35 MiB
      Arrays: 11.57 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.78 MiB
    Wavefunctions: 1085.03 MiB
      Arrays psit_nG: 522.89 MiB
      Eigensolver: 552.61 MiB
      Projections: 1.62 MiB
      Projectors: 7.91 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.932806   26.647616    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.020620   27.625019    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.143675   25.143745    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:37:07  +0.96   +inf  -765.370059    2      1      
iter:   2  18:39:18  +0.15  -0.93  -723.950521    36     1      
iter:   3  18:41:29  +0.68  -0.99  -1191.731924    38     1      
iter:   4  18:43:40  +0.07  -0.73  -653.201005    4      1      
iter:   5  18:45:51  +0.14  -1.23  -650.870546    3      1      
iter:   6  18:48:01  -0.47  -1.27  -632.846209    38     1      
iter:   7  18:50:07  -0.44  -1.38  -632.113653    36     1      
iter:   8  18:52:18  -0.04  -1.41  -633.380544    36     1      
iter:   9  18:54:29  -1.16  -1.44  -636.685098    36     1      
iter:  10  18:56:38  -0.38  -1.42  -631.542751    34     1      
iter:  11  18:58:46  -0.62  -1.57  -630.756581    4      1      
iter:  12  19:00:56  -0.87  -1.66  -632.067296    3      1      
iter:  13  19:03:07  -1.53  -1.66  -630.507706    3      1      
iter:  14  19:05:13  -1.42  -1.71  -631.755866    4      1      
iter:  15  19:07:22  -1.31  -1.76  -631.385800    37     1      
iter:  16  19:09:32  -1.66  -1.86  -630.514968    4      1      
iter:  17  19:11:41  -1.82  -2.16  -630.449352    3      1      
iter:  18  19:13:50  -1.98  -2.25  -630.505327    4      1      
iter:  19  19:15:59  -2.05  -2.21  -630.383143    4      1      
iter:  20  19:18:08  -2.26  -2.43  -631.160835    4      1      
iter:  21  19:20:17  -2.53  -2.09  -630.253533    3      1      
iter:  22  19:22:27  -2.82  -2.45  -630.199054    3      1      
iter:  23  19:24:36  -3.17  -2.61  -630.186436    3      1      
iter:  24  19:26:45  -2.96  -2.66  -630.169593    3      1      
iter:  25  19:28:55  -2.82  -2.85  -630.183148    3      1      
iter:  26  19:31:05  -3.37  -2.93  -630.167812    3      1      
iter:  27  19:33:14  -3.50  -2.97  -630.178205    3      1      
iter:  28  19:35:24  -3.72  -3.03  -630.163029    3      1      
iter:  29  19:37:34  -4.05  -3.26  -630.166465    3      1      
iter:  30  19:39:44  -4.22  -3.37  -630.163374    2      1      
iter:  31  19:41:54  -4.55  -3.41  -630.167806    3      1      
iter:  32  19:44:03  -4.59  -3.46  -630.168148    3      1      
iter:  33  19:46:14  -4.61  -3.49  -630.164358    3      1      
iter:  34  19:48:23  -4.77  -3.66  -630.165272    2      1      
iter:  35  19:50:33  -5.12  -3.81  -630.166115    3      1      
iter:  36  19:52:43  -5.20  -3.78  -630.165219    2      1      
iter:  37  19:54:53  -5.56  -3.89  -630.165138    2      1      
iter:  38  19:57:03  -5.55  -3.91  -630.165528    2      1      
iter:  39  19:59:14  -5.72  -3.93  -630.164510    2      1      
iter:  40  20:01:23  -5.96  -3.90  -630.165152    2      1      
iter:  41  20:03:32  -5.92  -4.11  -630.165379    2      1      
iter:  42  20:05:41  -6.15  -4.19  -630.165518    2      1      
iter:  43  20:07:50  -6.02  -4.30  -630.165343    2      1      
iter:  44  20:09:59  -6.25  -4.49  -630.165677    2      1      
iter:  45  20:12:08  -6.36  -4.45  -630.165443    2      1      
iter:  46  20:14:16  -6.68  -4.72  -630.165282    2      1      
iter:  47  20:16:25  -6.91  -4.73  -630.165466    2      1      
iter:  48  20:18:32  -7.02  -4.78  -630.165326    2      1      
iter:  49  20:20:39  -7.16  -4.88  -630.165281    2      1      
iter:  50  20:22:47  -7.28  -4.85  -630.165350    2      1      
iter:  51  20:24:54  -7.55  -5.22  -630.165379    1      1      

Converged after 51 iterations.

Dipole moment: (-59.242030, -42.754262, 0.123955) |e|*Ang

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

Kinetic:       +235.719117
Potential:     -437.551419
External:        +0.000000
XC:            -440.577052
Entropy (-ST):   -1.401846
Local:          +12.944899
--------------------------
Free energy:   -630.866302
Extrapolated:  -630.165379

Fermi level: -4.73941

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.60999    0.04781
  0   319     -4.60542    0.04612
  0   320     -4.55248    0.02969
  0   321     -4.54893    0.02879

  1   318     -4.86826    0.34840
  1   319     -4.83741    0.32316
  1   320     -4.79871    0.28625
  1   321     -4.79618    0.28366



Forces in eV/Ang:
  0 O    -0.00000    0.00575    0.75249
  1 Mo    0.00000   -0.01665   -3.05074
  2 Mo    0.00000   -0.00245    2.35166
  3 O     2.47375    0.00083   -0.41201
  4 O    -2.47375    0.00083   -0.41201
  5 O     0.00000   -0.02189    2.31849
  6 O    -0.00000    0.00174   -3.03177
  7 Mo    0.00000   -0.17822   -0.17274
  8 Mo   -0.00000    0.06699   -0.20425
  9 O     2.62009    0.02195   -0.23174
 10 O    -2.62009    0.02195   -0.23174
 11 O     0.00000   -0.03617    2.20857
 12 O    -0.00000    0.07650    0.05222
 13 Mo    0.00000   -0.19893    0.04747
 14 Mo   -0.00000    0.03394   -0.03335
 15 O    -0.01990    0.01329    0.03413
 16 O     0.01990    0.01329    0.03413
 17 O     0.00000   -0.04444    0.49570
 18 O     0.00000   -0.00775   -0.01902
 19 Mo    0.00000   -0.03183    0.10591
 20 Mo   -0.00000    0.03969   -1.43251
 21 O    -0.11524    0.17597    0.19684
 22 O     0.11524    0.17597    0.19684
 23 O     0.00000   -0.11080    0.07727
 24 O     0.00000   -0.00225    0.74595
 25 Mo    0.00000   -0.00274   -3.08561
 26 Mo    0.00000   -0.00155    2.36071
 27 O     2.47919   -0.00063   -0.41260
 28 O    -2.47919   -0.00063   -0.41260
 29 O    -0.00000    0.00831    2.31470
 30 O     0.00000   -0.01621   -3.01209
 31 Mo   -0.00000    0.25900   -0.08937
 32 Mo    0.00000   -0.01627   -0.04827
 33 O     2.61515   -0.02752   -0.24859
 34 O    -2.61515   -0.02752   -0.24859
 35 O    -0.00000    0.03070    2.20594
 36 O     0.00000   -0.04776    0.14195
 37 Mo    0.00000   -0.06293   -0.01726
 38 Mo    0.00000    0.00146   -0.01789
 39 O    -0.00053   -0.01213    0.04739
 40 O     0.00053   -0.01213    0.04739
 41 O    -0.00000    0.16859    0.13399
 42 O     0.00000   -0.01758   -0.03179
 43 Mo   -0.00000    0.11066   -0.23974
 44 Mo    0.00000   -0.74526    0.30781
 45 O    -0.30037    0.10555    0.57205
 46 O     0.30037    0.10555    0.57205
 47 O     0.00000   -0.07828    0.07744
 48 O     0.00000   -0.00256    0.74307
 49 Mo   -0.00000    0.01386   -3.07316
 50 Mo   -0.00000    0.00411    2.34425
 51 O     2.47312   -0.00029   -0.41454
 52 O    -2.47312   -0.00029   -0.41454
 53 O    -0.00000    0.02027    2.30575
 54 O    -0.00000    0.00676   -3.00695
 55 Mo    0.00000   -0.03522    0.12997
 56 Mo    0.00000   -0.03251   -0.06823
 57 O     2.60482    0.02204   -0.25972
 58 O    -2.60482    0.02204   -0.25972
 59 O     0.00000   -0.07150    2.43168
 60 O     0.00000   -0.03022    0.04087
 61 Mo   -0.00000    0.18410    0.02698
 62 Mo    0.00000   -0.01705   -0.01793
 63 O     0.00612    0.00277    0.01966
 64 O    -0.00612    0.00277    0.01966
 65 O    -0.00000    0.06737   -0.19916
 66 O     0.00000    0.00114    0.02611
 67 Mo    0.00000   -0.15127   -0.29519
 68 Mo   -0.00000    0.06091    0.30023
 69 O    -0.08213   -0.26148    0.43881
 70 O     0.08213   -0.26148    0.43881
 71 O    -0.00000    0.18384    0.09491
 72 N     0.00000   -4.67674  -26.66184
 73 N    -0.00000    3.41989   29.06796
 74 O    -0.00000    1.75180   -4.53919

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.929917   26.640638    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.023034   27.636201    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.144188   25.140915    ( 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  20:29:57  -2.35   +inf  -631.684460    36     1      
iter:   2  20:32:06  -1.72  -2.14  -649.949900    36     1      
iter:   3  20:34:16  -1.93  -1.46  -632.720211    36     1      
iter:   4  20:36:25  -2.56  -1.99  -630.815882    4      1      
iter:   5  20:38:35  -3.08  -2.62  -630.731494    3      1      
iter:   6  20:40:44  -3.24  -2.83  -630.684098    3      1      
iter:   7  20:42:53  -3.34  -3.12  -630.675764    3      1      
iter:   8  20:45:02  -3.49  -3.24  -630.671274    3      1      
iter:   9  20:47:07  -3.13  -3.31  -630.661674    3      1      
iter:  10  20:49:16  -3.44  -3.36  -630.665469    2      1      
iter:  11  20:51:25  -3.66  -3.48  -630.661570    3      1      
iter:  12  20:53:34  -3.87  -3.19  -630.660563    2      1      
iter:  13  20:55:44  -4.06  -3.34  -630.661365    3      1      
iter:  14  20:57:52  -4.19  -3.53  -630.659822    2      1      
iter:  15  21:00:01  -4.39  -3.38  -630.660442    2      1      
iter:  16  21:02:10  -4.43  -3.71  -630.660438    2      1      
iter:  17  21:04:19  -4.57  -3.83  -630.663797    2      1      
iter:  18  21:06:28  -4.80  -3.65  -630.660897    2      1      
iter:  19  21:08:37  -4.83  -4.07  -630.660676    2      1      
iter:  20  21:10:45  -5.06  -4.11  -630.661560    2      1      
iter:  21  21:12:54  -5.14  -4.29  -630.661451    2      1      
iter:  22  21:15:03  -5.06  -4.40  -630.661272    2      1      
iter:  23  21:17:12  -5.59  -4.59  -630.661287    2      1      
iter:  24  21:19:22  -5.84  -4.58  -630.661172    2      1      
iter:  25  21:21:31  -6.03  -4.90  -630.661256    2      1      
iter:  26  21:23:41  -6.22  -4.85  -630.660992    2      1      
iter:  27  21:25:51  -6.29  -4.71  -630.661243    2      1      
iter:  28  21:28:00  -6.37  -5.03  -630.661204    2      1      
iter:  29  21:30:06  -6.37  -5.19  -630.661188    2      1      
iter:  30  21:32:16  -6.67  -5.23  -630.661161    2      1      
iter:  31  21:34:25  -6.84  -5.20  -630.661146    2      1      
iter:  32  21:36:35  -7.13  -5.14  -630.661212    2      1      
iter:  33  21:38:44  -7.14  -5.34  -630.661121    2      1      
iter:  34  21:40:54  -7.21  -5.05  -630.661183    2      1      
iter:  35  21:43:04  -7.52  -5.33  -630.661170    2      1      

Converged after 35 iterations.

Dipole moment: (-59.242241, -42.753476, 0.102286) |e|*Ang

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

Kinetic:       +230.671880
Potential:     -433.766274
External:        +0.000000
XC:            -439.811867
Entropy (-ST):   -1.400786
Local:          +12.945483
--------------------------
Free energy:   -631.361563
Extrapolated:  -630.661170

Fermi level: -4.76009

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.63077    0.04784
  0   319     -4.62654    0.04628
  0   320     -4.57309    0.02967
  0   321     -4.56868    0.02856

  1   318     -4.89096    0.34991
  1   319     -4.85816    0.32322
  1   320     -4.82015    0.28701
  1   321     -4.81653    0.28332



Forces in eV/Ang:
  0 O    -0.00000    0.00579    0.75298
  1 Mo    0.00000   -0.01662   -3.05109
  2 Mo    0.00000   -0.00247    2.35233
  3 O     2.47369    0.00082   -0.41153
  4 O    -2.47369    0.00082   -0.41153
  5 O     0.00000   -0.02180    2.31894
  6 O    -0.00000    0.00175   -3.03260
  7 Mo    0.00000   -0.17819   -0.17268
  8 Mo   -0.00000    0.06677   -0.20492
  9 O     2.62041    0.02196   -0.23166
 10 O    -2.62041    0.02196   -0.23166
 11 O     0.00000   -0.03621    2.20895
 12 O    -0.00000    0.07652    0.05287
 13 Mo    0.00000   -0.19925    0.04754
 14 Mo   -0.00000    0.03394   -0.03325
 15 O    -0.01990    0.01322    0.03433
 16 O     0.01990    0.01322    0.03433
 17 O     0.00000   -0.04510    0.49497
 18 O     0.00000   -0.00754   -0.01875
 19 Mo    0.00000   -0.03245    0.10911
 20 Mo   -0.00000    0.03995   -1.43353
 21 O    -0.11513    0.17611    0.19590
 22 O     0.11513    0.17611    0.19590
 23 O     0.00000   -0.11187    0.07516
 24 O     0.00000   -0.00224    0.74656
 25 Mo    0.00000   -0.00298   -3.08597
 26 Mo    0.00000   -0.00156    2.36143
 27 O     2.47916   -0.00061   -0.41214
 28 O    -2.47916   -0.00061   -0.41214
 29 O    -0.00000    0.00832    2.31485
 30 O     0.00000   -0.01625   -3.01305
 31 Mo   -0.00000    0.25892   -0.08921
 32 Mo    0.00000   -0.01636   -0.04810
 33 O     2.61535   -0.02754   -0.24853
 34 O    -2.61535   -0.02754   -0.24853
 35 O    -0.00000    0.03065    2.20644
 36 O     0.00000   -0.04786    0.14170
 37 Mo    0.00000   -0.06422   -0.01635
 38 Mo    0.00000    0.00120   -0.01673
 39 O    -0.00009   -0.01213    0.04760
 40 O     0.00009   -0.01213    0.04760
 41 O    -0.00000    0.17143    0.15788
 42 O     0.00000   -0.01715   -0.03324
 43 Mo   -0.00000    0.11086   -0.23831
 44 Mo    0.00000   -0.75516    0.24576
 45 O    -0.29600    0.10165    0.57441
 46 O     0.29600    0.10165    0.57441
 47 O     0.00000   -0.07767    0.07762
 48 O     0.00000   -0.00259    0.74358
 49 Mo   -0.00000    0.01407   -3.07354
 50 Mo   -0.00000    0.00414    2.34489
 51 O     2.47309   -0.00030   -0.41406
 52 O    -2.47309   -0.00030   -0.41406
 53 O    -0.00000    0.02016    2.30612
 54 O    -0.00000    0.00675   -3.00777
 55 Mo    0.00000   -0.03515    0.13006
 56 Mo    0.00000   -0.03234   -0.06899
 57 O     2.60499    0.02208   -0.25967
 58 O    -2.60499    0.02208   -0.25967
 59 O     0.00000   -0.07148    2.43234
 60 O     0.00000   -0.02990    0.04184
 61 Mo   -0.00000    0.18519    0.02691
 62 Mo    0.00000   -0.01655   -0.01809
 63 O     0.00655    0.00281    0.01987
 64 O    -0.00655    0.00281    0.01987
 65 O    -0.00000    0.06805   -0.19950
 66 O     0.00000    0.00068    0.02650
 67 Mo    0.00000   -0.14976   -0.29318
 68 Mo   -0.00000    0.05862    0.30174
 69 O    -0.07628   -0.25725    0.44048
 70 O     0.07628   -0.25725    0.44048
 71 O    -0.00000    0.18344    0.09374
 72 N     0.00000   -4.31824  -21.38538
 73 N    -0.00000    3.04440   23.62670
 74 O    -0.00000    1.77850   -4.30045

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.923010   26.606604    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.027393   27.670544    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.147916   25.134147    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:55:36  -1.02   +inf  -643.058723    38     1      
iter:   2  21:57:45  -0.73  -1.62  -804.988961    39     1      
iter:   3  21:59:55  -1.38  -0.95  -641.912611    34     1      
iter:   4  22:02:00  -1.40  -1.67  -635.255575    36     1      
iter:   5  22:04:09  -1.90  -1.88  -633.510105    3      1      
iter:   6  22:06:18  -2.14  -2.08  -633.845327    3      1      
iter:   7  22:08:27  -2.34  -2.00  -632.195117    34     1      
iter:   8  22:10:36  -2.18  -2.42  -631.985793    4      1      
iter:   9  22:12:45  -2.34  -2.39  -631.864263    3      1      
iter:  10  22:14:55  -2.33  -2.57  -631.823594    2      1      
iter:  11  22:17:04  -2.64  -2.77  -631.861750    3      1      
iter:  12  22:19:13  -2.46  -2.48  -631.756397    3      1      
iter:  13  22:21:23  -2.54  -2.74  -631.736553    3      1      
iter:  14  22:23:31  -2.76  -3.07  -631.738460    2      1      
iter:  15  22:25:41  -2.99  -2.86  -631.726229    3      1      
iter:  16  22:27:50  -2.81  -3.09  -631.742207    3      1      
iter:  17  22:29:59  -3.21  -3.01  -631.723088    3      1      
iter:  18  22:32:08  -3.36  -3.33  -631.726921    3      1      
iter:  19  22:34:17  -3.44  -3.49  -631.725937    3      1      
iter:  20  22:36:27  -3.61  -3.64  -631.728473    2      1      
iter:  21  22:38:35  -3.95  -3.54  -631.724755    3      1      
iter:  22  22:40:44  -4.24  -3.71  -631.728406    3      1      
iter:  23  22:42:53  -4.34  -3.62  -631.726473    2      1      
iter:  24  22:45:02  -4.43  -3.98  -631.726918    2      1      
iter:  25  22:47:12  -4.68  -3.96  -631.726585    2      1      
iter:  26  22:49:21  -4.83  -4.10  -631.724858    3      1      
iter:  27  22:51:31  -4.75  -3.75  -631.726280    2      1      
iter:  28  22:53:40  -5.13  -4.40  -631.726408    2      1      
iter:  29  22:55:50  -5.17  -4.43  -631.725764    2      1      
iter:  30  22:57:55  -5.15  -4.11  -631.725939    2      1      
iter:  31  23:00:04  -5.16  -4.32  -631.726429    2      1      
iter:  32  23:02:14  -5.31  -4.81  -631.726228    2      1      
iter:  33  23:04:23  -5.77  -4.74  -631.726228    2      1      
iter:  34  23:06:32  -5.94  -4.74  -631.726394    2      1      
iter:  35  23:08:41  -5.69  -5.03  -631.726363    2      1      
iter:  36  23:10:51  -6.16  -5.15  -631.726314    2      1      
iter:  37  23:13:00  -6.22  -5.06  -631.726478    2      1      
iter:  38  23:15:08  -6.23  -4.91  -631.726447    2      1      
iter:  39  23:17:15  -6.41  -5.10  -631.726438    2      1      
iter:  40  23:19:23  -6.31  -5.18  -631.726396    2      1      
iter:  41  23:21:30  -6.68  -5.55  -631.726408    2      1      
iter:  42  23:23:38  -6.81  -5.52  -631.726365    1      1      
iter:  43  23:25:45  -6.76  -5.54  -631.726411    2      1      
iter:  44  23:27:53  -6.88  -5.62  -631.726426    2      1      
iter:  45  23:29:56  -6.94  -5.45  -631.726412    2      1      
iter:  46  23:32:02  -7.07  -5.59  -631.726387    2      1      
iter:  47  23:34:10  -6.93  -5.95  -631.726401    2      1      
iter:  48  23:36:17  -7.10  -5.96  -631.726400    2      1      
iter:  49  23:38:25  -7.23  -6.00  -631.726389    2      1      
iter:  50  23:40:32  -7.29  -6.10  -631.726399    2      1      
iter:  51  23:42:39  -7.43  -6.24  -631.726391    2      1      

Converged after 51 iterations.

Dipole moment: (-59.242875, -42.750040, 0.057291) |e|*Ang

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

Kinetic:       +214.866416
Potential:     -421.501630
External:        +0.000000
XC:            -437.330938
Entropy (-ST):   -1.400035
Local:          +12.939779
--------------------------
Free energy:   -632.426408
Extrapolated:  -631.726391

Fermi level: -4.80336

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.67402    0.04784
  0   319     -4.67316    0.04752
  0   320     -4.61618    0.02963
  0   321     -4.60925    0.02789

  1   318     -4.93837    0.35295
  1   319     -4.90160    0.32337
  1   320     -4.87013    0.29377
  1   321     -4.85509    0.27844



Forces in eV/Ang:
  0 O    -0.00000    0.00603    0.75483
  1 Mo    0.00000   -0.01644   -3.05352
  2 Mo    0.00000   -0.00256    2.35177
  3 O     2.47321    0.00079   -0.41155
  4 O    -2.47321    0.00079   -0.41155
  5 O     0.00000   -0.02118    2.32008
  6 O    -0.00000    0.00181   -3.03309
  7 Mo    0.00000   -0.17800   -0.17242
  8 Mo   -0.00000    0.06615   -0.21035
  9 O     2.62046    0.02189   -0.23125
 10 O    -2.62046    0.02189   -0.23125
 11 O     0.00000   -0.03633    2.20847
 12 O    -0.00000    0.07830    0.05844
 13 Mo    0.00000   -0.20138    0.04645
 14 Mo   -0.00000    0.03473   -0.03378
 15 O    -0.02006    0.01282    0.03441
 16 O     0.02006    0.01282    0.03441
 17 O     0.00000   -0.05010    0.48373
 18 O     0.00000   -0.00678   -0.01667
 19 Mo    0.00000   -0.03294    0.11754
 20 Mo   -0.00000    0.04329   -1.43943
 21 O    -0.11107    0.17743    0.19169
 22 O     0.11107    0.17743    0.19169
 23 O     0.00000   -0.12084    0.07879
 24 O     0.00000   -0.00217    0.74904
 25 Mo    0.00000   -0.00440   -3.08869
 26 Mo    0.00000   -0.00163    2.36111
 27 O     2.47880   -0.00051   -0.41217
 28 O    -2.47880   -0.00051   -0.41217
 29 O    -0.00000    0.00836    2.31490
 30 O     0.00000   -0.01638   -3.01415
 31 Mo   -0.00000    0.25849   -0.08816
 32 Mo    0.00000   -0.01695   -0.04911
 33 O     2.61520   -0.02753   -0.24841
 34 O    -2.61520   -0.02753   -0.24841
 35 O    -0.00000    0.03054    2.20607
 36 O     0.00000   -0.04869    0.14353
 37 Mo    0.00000   -0.07725   -0.01493
 38 Mo    0.00000    0.00007   -0.01131
 39 O     0.00208   -0.01236    0.04839
 40 O    -0.00208   -0.01236    0.04839
 41 O    -0.00000    0.17457    0.29012
 42 O     0.00000   -0.01523   -0.04211
 43 Mo   -0.00000    0.10942   -0.25301
 44 Mo    0.00000   -0.78039   -0.28665
 45 O    -0.25980    0.07748    0.60514
 46 O     0.25980    0.07748    0.60514
 47 O     0.00000   -0.08017    0.08943
 48 O     0.00000   -0.00278    0.74559
 49 Mo   -0.00000    0.01531   -3.07624
 50 Mo   -0.00000    0.00430    2.34424
 51 O     2.47273   -0.00038   -0.41410
 52 O    -2.47273   -0.00038   -0.41410
 53 O    -0.00000    0.01953    2.30688
 54 O    -0.00000    0.00666   -3.00803
 55 Mo    0.00000   -0.03480    0.13052
 56 Mo    0.00000   -0.03194   -0.07537
 57 O     2.60460    0.02229   -0.25945
 58 O    -2.60460    0.02229   -0.25945
 59 O     0.00000   -0.07144    2.43331
 60 O     0.00000   -0.03091    0.04937
 61 Mo   -0.00000    0.20255    0.02441
 62 Mo    0.00000   -0.01509   -0.02052
 63 O     0.00835    0.00297    0.02081
 64 O    -0.00835    0.00297    0.02081
 65 O    -0.00000    0.07272   -0.20939
 66 O     0.00000   -0.00161    0.02964
 67 Mo    0.00000   -0.14167   -0.31500
 68 Mo   -0.00000    0.04754    0.31084
 69 O    -0.03946   -0.23261    0.46734
 70 O     0.03946   -0.23261    0.46734
 71 O    -0.00000    0.19129    0.09880
 72 N     0.00000   -3.10807   -7.53788
 73 N    -0.00000    1.82882    8.42345
 74 O    -0.00000    1.78596   -2.74582

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.918013   26.579499    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.028598   27.688031    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.153783   25.129883    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:47:42  -1.51   +inf  -636.319235    36     1      
iter:   2  23:49:51  -1.20  -1.82  -695.607726    38     1      
iter:   3  23:52:00  -1.55  -1.22  -635.387654    36     1      
iter:   4  23:54:09  -2.04  -1.82  -632.841845    35     1      
iter:   5  23:56:18  -2.39  -2.12  -632.400651    4      1      
iter:   6  23:58:28  -2.57  -2.40  -632.085313    4      1      
iter:   7  00:00:36  -3.05  -2.65  -632.098089    3      1      
iter:   8  00:02:41  -3.00  -2.55  -632.008952    2      1      
iter:   9  00:04:50  -3.10  -2.99  -632.002628    2      1      
iter:  10  00:06:59  -3.08  -3.10  -631.986628    3      1      
iter:  11  00:09:09  -3.19  -3.07  -631.988135    3      1      
iter:  12  00:11:18  -3.60  -2.90  -631.984416    2      1      
iter:  13  00:13:27  -3.87  -3.07  -631.996404    2      1      
iter:  14  00:15:36  -3.96  -2.80  -632.001764    3      1      
iter:  15  00:17:45  -3.78  -2.76  -631.986492    3      1      
iter:  16  00:19:54  -4.34  -2.95  -631.982913    3      1      
iter:  17  00:22:03  -3.92  -3.01  -631.978373    3      1      
iter:  18  00:24:13  -3.98  -3.63  -631.979444    3      1      
iter:  19  00:26:22  -4.41  -3.71  -631.977612    2      1      
iter:  20  00:28:30  -4.62  -4.07  -631.978192    2      1      
iter:  21  00:30:39  -4.89  -3.95  -631.976873    2      1      
iter:  22  00:32:48  -4.99  -4.12  -631.976777    2      1      
iter:  23  00:34:57  -5.31  -4.05  -631.977789    2      1      
iter:  24  00:37:06  -5.28  -4.12  -631.977403    2      1      
iter:  25  00:39:14  -5.65  -4.37  -631.977465    2      1      
iter:  26  00:41:21  -5.72  -4.49  -631.977865    2      1      
iter:  27  00:43:29  -5.77  -4.37  -631.976844    2      1      
iter:  28  00:45:32  -5.89  -4.05  -631.977244    2      1      
iter:  29  00:47:39  -5.70  -4.44  -631.977339    2      1      
iter:  30  00:49:46  -5.76  -4.61  -631.977519    2      1      
iter:  31  00:51:53  -6.15  -5.16  -631.977461    2      1      
iter:  32  00:54:01  -6.20  -5.01  -631.977575    2      1      
iter:  33  00:56:07  -6.21  -5.13  -631.977574    2      1      
iter:  34  00:58:14  -6.12  -5.19  -631.977549    2      1      
iter:  35  01:00:21  -6.21  -5.40  -631.977529    2      1      
iter:  36  01:02:29  -6.57  -5.42  -631.977561    2      1      
iter:  37  01:04:36  -6.60  -5.46  -631.977518    2      1      
iter:  38  01:06:43  -6.55  -5.50  -631.977543    2      1      
iter:  39  01:08:50  -6.84  -5.69  -631.977552    2      1      
iter:  40  01:10:58  -6.94  -5.71  -631.977549    2      1      
iter:  41  01:13:05  -6.87  -5.80  -631.977556    1      1      
iter:  42  01:15:13  -6.89  -5.95  -631.977554    2      1      
iter:  43  01:17:20  -7.08  -6.01  -631.977526    2      1      
iter:  44  01:19:27  -7.31  -5.59  -631.977554    2      1      
iter:  45  01:21:34  -7.43  -6.09  -631.977554    2      1      

Converged after 45 iterations.

Dipole moment: (-59.243384, -42.747604, 0.027452) |e|*Ang

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

Kinetic:       +206.649195
Potential:     -414.871911
External:        +0.000000
XC:            -435.990018
Entropy (-ST):   -1.396166
Local:          +12.933264
--------------------------
Free energy:   -632.675637
Extrapolated:  -631.977554

Fermi level: -4.83200

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.70455    0.04855
  0   319     -4.70260    0.04782
  0   320     -4.64467    0.02959
  0   321     -4.63319    0.02677

  1   318     -4.97014    0.35521
  1   319     -4.93048    0.32359
  1   320     -4.90390    0.29884
  1   321     -4.88110    0.27571



Forces in eV/Ang:
  0 O    -0.00000    0.00624    0.75614
  1 Mo    0.00000   -0.01645   -3.05518
  2 Mo    0.00000   -0.00265    2.35160
  3 O     2.47295    0.00075   -0.41141
  4 O    -2.47295    0.00075   -0.41141
  5 O     0.00000   -0.02059    2.32101
  6 O    -0.00000    0.00185   -3.03352
  7 Mo    0.00000   -0.17784   -0.17236
  8 Mo   -0.00000    0.06553   -0.21441
  9 O     2.62054    0.02172   -0.23103
 10 O    -2.62054    0.02172   -0.23103
 11 O     0.00000   -0.03641    2.20816
 12 O    -0.00000    0.07859    0.06262
 13 Mo    0.00000   -0.20227    0.04449
 14 Mo   -0.00000    0.03495   -0.03437
 15 O    -0.02019    0.01256    0.03446
 16 O     0.02019    0.01256    0.03446
 17 O     0.00000   -0.05619    0.47585
 18 O     0.00000   -0.00610   -0.01447
 19 Mo    0.00000   -0.03374    0.12327
 20 Mo   -0.00000    0.04993   -1.44458
 21 O    -0.10770    0.17859    0.18804
 22 O     0.10770    0.17859    0.18804
 23 O     0.00000   -0.12752    0.08291
 24 O     0.00000   -0.00215    0.75083
 25 Mo    0.00000   -0.00552   -3.09061
 26 Mo    0.00000   -0.00169    2.36121
 27 O     2.47862   -0.00041   -0.41207
 28 O    -2.47862   -0.00041   -0.41207
 29 O    -0.00000    0.00835    2.31473
 30 O     0.00000   -0.01648   -3.01515
 31 Mo   -0.00000    0.25809   -0.08744
 32 Mo    0.00000   -0.01742   -0.04924
 33 O     2.61507   -0.02757   -0.24846
 34 O    -2.61507   -0.02757   -0.24846
 35 O    -0.00000    0.03045    2.20584
 36 O     0.00000   -0.04937    0.14405
 37 Mo    0.00000   -0.08417   -0.01431
 38 Mo    0.00000   -0.00070   -0.00634
 39 O     0.00399   -0.01264    0.04888
 40 O    -0.00399   -0.01264    0.04888
 41 O    -0.00000    0.16976    0.40633
 42 O     0.00000   -0.01355   -0.04918
 43 Mo   -0.00000    0.10796   -0.26360
 44 Mo    0.00000   -0.78283   -0.67256
 45 O    -0.22545    0.05383    0.62749
 46 O     0.22545    0.05383    0.62749
 47 O     0.00000   -0.08144    0.10020
 48 O     0.00000   -0.00292    0.74692
 49 Mo   -0.00000    0.01640   -3.07806
 50 Mo   -0.00000    0.00445    2.34398
 51 O     2.47256   -0.00044   -0.41398
 52 O    -2.47256   -0.00044   -0.41398
 53 O    -0.00000    0.01900    2.30765
 54 O    -0.00000    0.00653   -3.00827
 55 Mo    0.00000   -0.03446    0.13069
 56 Mo    0.00000   -0.03138   -0.08075
 57 O     2.60427    0.02249   -0.25943
 58 O    -2.60427    0.02249   -0.25943
 59 O     0.00000   -0.07140    2.43415
 60 O     0.00000   -0.03171    0.05585
 61 Mo   -0.00000    0.21687    0.02171
 62 Mo    0.00000   -0.01375   -0.02288
 63 O     0.00999    0.00314    0.02143
 64 O    -0.00999    0.00314    0.02143
 65 O    -0.00000    0.07660   -0.21696
 66 O     0.00000   -0.00367    0.03322
 67 Mo    0.00000   -0.13432   -0.33368
 68 Mo   -0.00000    0.03547    0.31788
 69 O    -0.00700   -0.20842    0.48673
 70 O     0.00700   -0.20842    0.48673
 71 O    -0.00000    0.19725    0.10468
 72 N     0.00000   -2.48285   -2.20254
 73 N    -0.00000    1.25111    1.92400
 74 O    -0.00000    1.71353   -1.48026

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.914198   26.562747    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.026531   27.681920    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.162999   25.129745    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:26:36  -2.79   +inf  -632.125503    4      1      
iter:   2  01:28:45  -2.77  -2.67  -633.964926    4      1      
iter:   3  01:30:55  -3.07  -1.94  -632.150686    3      1      
iter:   4  01:33:04  -3.75  -2.59  -632.035251    3      1      
iter:   5  01:35:14  -4.15  -3.42  -632.029688    3      1      
iter:   6  01:37:24  -4.03  -3.23  -632.029963    3      1      
iter:   7  01:39:33  -4.16  -3.46  -632.025337    3      1      
iter:   8  01:41:42  -4.39  -3.56  -632.024220    3      1      
iter:   9  01:43:52  -4.74  -3.25  -632.026683    2      1      
iter:  10  01:46:01  -4.60  -3.52  -632.031552    3      1      
iter:  11  01:48:10  -4.87  -3.39  -632.025815    3      1      
iter:  12  01:50:19  -5.03  -4.01  -632.024517    2      1      
iter:  13  01:52:29  -5.54  -3.99  -632.025930    2      1      
iter:  14  01:54:38  -5.80  -4.11  -632.025080    2      1      
iter:  15  01:56:47  -6.10  -4.34  -632.025219    2      1      
iter:  16  01:58:56  -6.27  -4.41  -632.025531    2      1      
iter:  17  02:01:05  -6.34  -4.35  -632.025677    2      1      
iter:  18  02:03:14  -6.34  -4.40  -632.025207    2      1      
iter:  19  02:05:23  -6.45  -4.43  -632.025610    2      1      
iter:  20  02:07:28  -6.78  -4.75  -632.025565    2      1      
iter:  21  02:09:37  -6.91  -4.94  -632.025460    2      1      
iter:  22  02:11:46  -7.03  -5.09  -632.025596    2      1      
iter:  23  02:13:55  -7.47  -4.90  -632.025557    2      1      

Converged after 23 iterations.

Dipole moment: (-59.243531, -42.748353, 0.033977) |e|*Ang

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

Kinetic:       +204.807135
Potential:     -413.289363
External:        +0.000000
XC:            -435.779881
Entropy (-ST):   -1.390828
Local:          +12.931965
--------------------------
Free energy:   -632.720971
Extrapolated:  -632.025557

Fermi level: -4.82583

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.69985    0.04911
  0   319     -4.69627    0.04776
  0   320     -4.63848    0.02959
  0   321     -4.62286    0.02580

  1   318     -4.96615    0.35675
  1   319     -4.92443    0.32369
  1   320     -4.90058    0.30161
  1   321     -4.87409    0.27482



Forces in eV/Ang:
  0 O    -0.00000    0.00638    0.75624
  1 Mo    0.00000   -0.01653   -3.05577
  2 Mo    0.00000   -0.00269    2.35107
  3 O     2.47258    0.00073   -0.41157
  4 O    -2.47258    0.00073   -0.41157
  5 O     0.00000   -0.02019    2.32132
  6 O    -0.00000    0.00189   -3.03342
  7 Mo    0.00000   -0.17772   -0.17213
  8 Mo   -0.00000    0.06508   -0.21649
  9 O     2.62038    0.02157   -0.23082
 10 O    -2.62038    0.02157   -0.23082
 11 O     0.00000   -0.03639    2.20816
 12 O    -0.00000    0.07805    0.06478
 13 Mo    0.00000   -0.20261    0.04240
 14 Mo   -0.00000    0.03490   -0.03522
 15 O    -0.02022    0.01241    0.03443
 16 O     0.02022    0.01241    0.03443
 17 O     0.00000   -0.06103    0.47124
 18 O     0.00000   -0.00574   -0.01279
 19 Mo    0.00000   -0.03547    0.12313
 20 Mo   -0.00000    0.05469   -1.45100
 21 O    -0.10454    0.17948    0.18620
 22 O     0.10454    0.17948    0.18620
 23 O     0.00000   -0.13165    0.09125
 24 O     0.00000   -0.00214    0.75122
 25 Mo    0.00000   -0.00616   -3.09134
 26 Mo    0.00000   -0.00172    2.36088
 27 O     2.47830   -0.00036   -0.41225
 28 O    -2.47830   -0.00036   -0.41225
 29 O    -0.00000    0.00831    2.31425
 30 O     0.00000   -0.01650   -3.01544
 31 Mo   -0.00000    0.25775   -0.08683
 32 Mo    0.00000   -0.01771   -0.04892
 33 O     2.61475   -0.02762   -0.24842
 34 O    -2.61475   -0.02762   -0.24842
 35 O    -0.00000    0.03044    2.20570
 36 O     0.00000   -0.04982    0.14379
 37 Mo    0.00000   -0.08598   -0.01442
 38 Mo    0.00000   -0.00122   -0.00375
 39 O     0.00530   -0.01271    0.04901
 40 O    -0.00530   -0.01271    0.04901
 41 O    -0.00000    0.16430    0.48142
 42 O     0.00000   -0.01265   -0.05318
 43 Mo   -0.00000    0.10785   -0.27334
 44 Mo    0.00000   -0.77973   -0.89428
 45 O    -0.19848    0.03717    0.64184
 46 O     0.19848    0.03717    0.64184
 47 O     0.00000   -0.08390    0.11093
 48 O     0.00000   -0.00301    0.74699
 49 Mo   -0.00000    0.01709   -3.07870
 50 Mo   -0.00000    0.00452    2.34340
 51 O     2.47224   -0.00047   -0.41416
 52 O    -2.47224   -0.00047   -0.41416
 53 O    -0.00000    0.01866    2.30791
 54 O    -0.00000    0.00639   -3.00805
 55 Mo    0.00000   -0.03420    0.13094
 56 Mo    0.00000   -0.03092   -0.08391
 57 O     2.60381    0.02265   -0.25935
 58 O    -2.60381    0.02265   -0.25935
 59 O     0.00000   -0.07142    2.43457
 60 O     0.00000   -0.03185    0.05983
 61 Mo   -0.00000    0.22556    0.01880
 62 Mo    0.00000   -0.01282   -0.02498
 63 O     0.01113    0.00310    0.02176
 64 O    -0.01113    0.00310    0.02176
 65 O    -0.00000    0.07936   -0.22164
 66 O     0.00000   -0.00500    0.03653
 67 Mo    0.00000   -0.12850   -0.35352
 68 Mo   -0.00000    0.02571    0.32132
 69 O     0.01784   -0.19090    0.49814
 70 O    -0.01784   -0.19090    0.49814
 71 O    -0.00000    0.20276    0.11261
 72 N     0.00000   -2.25037   -1.54178
 73 N    -0.00000    1.12812    0.76173
 74 O    -0.00000    1.64033   -0.79443

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.910734   26.557266    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.025073   27.667708    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.170896   25.132209    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:48:04  -2.90   +inf  -632.490601    4      1      
iter:   2  02:50:14  -1.97  -2.29  -643.823718    3      1      
iter:   3  02:52:23  -2.29  -1.58  -632.643431    4      1      
iter:   4  02:54:32  -3.01  -2.15  -632.195849    3      1      
iter:   5  02:56:41  -3.29  -2.49  -632.088308    4      1      
iter:   6  02:58:50  -3.80  -2.85  -632.044254    3      1      
iter:   7  02:01:00  -4.17  -3.36  -632.043268    3      1      
iter:   8  02:03:09  -4.19  -3.37  -632.051356    3      1      
iter:   9  02:05:18  -4.25  -3.17  -632.036778    3      1      
iter:  10  02:07:27  -4.63  -3.50  -632.048529    2      1      
iter:  11  02:09:36  -4.72  -3.23  -632.039951    2      1      
iter:  12  02:11:45  -4.72  -3.62  -632.037902    2      1      
iter:  13  02:13:54  -4.92  -3.91  -632.038475    3      1      
iter:  14  02:16:03  -5.20  -3.84  -632.037869    2      1      
iter:  15  02:18:12  -5.40  -4.00  -632.037332    2      1      
iter:  16  02:20:22  -5.68  -4.21  -632.037298    2      1      
iter:  17  02:22:31  -5.69  -4.30  -632.035852    2      1      
iter:  18  02:24:41  -5.98  -3.93  -632.036901    2      1      
iter:  19  02:26:50  -6.15  -4.51  -632.037128    2      1      
iter:  20  02:28:55  -6.30  -4.68  -632.037152    2      1      
iter:  21  02:31:03  -6.42  -4.78  -632.037207    2      1      
iter:  22  02:33:12  -6.48  -5.01  -632.037144    2      1      
iter:  23  02:35:21  -6.72  -4.97  -632.037354    2      1      
iter:  24  02:37:30  -6.67  -4.84  -632.037070    2      1      
iter:  25  02:39:39  -7.00  -4.81  -632.037160    2      1      
iter:  26  02:41:48  -7.02  -5.20  -632.037172    2      1      
iter:  27  02:43:57  -7.11  -5.27  -632.037218    2      1      
iter:  28  02:46:06  -7.13  -5.29  -632.037197    2      1      
iter:  29  02:48:15  -7.35  -5.52  -632.037214    2      1      
iter:  30  02:50:24  -7.35  -5.50  -632.037131    2      1      
iter:  31  02:52:33  -7.62  -5.23  -632.037211    2      1      

Converged after 31 iterations.

Dipole moment: (-59.243561, -42.750988, 0.053197) |e|*Ang

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

Kinetic:       +205.964375
Potential:     -414.147403
External:        +0.000000
XC:            -436.092726
Entropy (-ST):   -1.387039
Local:          +12.932063
--------------------------
Free energy:   -632.730731
Extrapolated:  -632.037211

Fermi level: -4.80738

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.68182    0.04927
  0   319     -4.67796    0.04781
  0   320     -4.62010    0.02960
  0   321     -4.60246    0.02536

  1   318     -4.94828    0.35716
  1   319     -4.90613    0.32382
  1   320     -4.88276    0.30223
  1   321     -4.85572    0.27491



Forces in eV/Ang:
  0 O    -0.00000    0.00642    0.75505
  1 Mo    0.00000   -0.01656   -3.05503
  2 Mo    0.00000   -0.00271    2.35102
  3 O     2.47322    0.00072   -0.41148
  4 O    -2.47322    0.00072   -0.41148
  5 O     0.00000   -0.02003    2.32218
  6 O    -0.00000    0.00190   -3.03335
  7 Mo    0.00000   -0.17770   -0.17225
  8 Mo   -0.00000    0.06488   -0.21757
  9 O     2.62070    0.02153   -0.23097
 10 O    -2.62070    0.02153   -0.23097
 11 O     0.00000   -0.03638    2.20803
 12 O    -0.00000    0.07748    0.06521
 13 Mo    0.00000   -0.20258    0.04192
 14 Mo   -0.00000    0.03439   -0.03514
 15 O    -0.02059    0.01235    0.03484
 16 O     0.02059    0.01235    0.03484
 17 O     0.00000   -0.06316    0.46974
 18 O     0.00000   -0.00542   -0.01196
 19 Mo    0.00000   -0.03642    0.12152
 20 Mo   -0.00000    0.05740   -1.45390
 21 O    -0.10297    0.17985    0.18596
 22 O     0.10297    0.17985    0.18596
 23 O     0.00000   -0.13307    0.09848
 24 O     0.00000   -0.00214    0.75015
 25 Mo    0.00000   -0.00638   -3.09066
 26 Mo    0.00000   -0.00175    2.36093
 27 O     2.47896   -0.00035   -0.41217
 28 O    -2.47896   -0.00035   -0.41217
 29 O    -0.00000    0.00831    2.31467
 30 O     0.00000   -0.01652   -3.01552
 31 Mo   -0.00000    0.25764   -0.08692
 32 Mo    0.00000   -0.01778   -0.04910
 33 O     2.61493   -0.02766   -0.24860
 34 O    -2.61493   -0.02766   -0.24860
 35 O    -0.00000    0.03045    2.20561
 36 O     0.00000   -0.05004    0.14316
 37 Mo    0.00000   -0.08508   -0.01353
 38 Mo    0.00000   -0.00124   -0.00253
 39 O     0.00561   -0.01281    0.04930
 40 O    -0.00561   -0.01281    0.04930
 41 O    -0.00000    0.16207    0.51310
 42 O     0.00000   -0.01202   -0.05414
 43 Mo   -0.00000    0.10809   -0.27959
 44 Mo    0.00000   -0.77661   -0.94724
 45 O    -0.18923    0.03095    0.64687
 46 O     0.18923    0.03095    0.64687
 47 O     0.00000   -0.08521    0.11831
 48 O     0.00000   -0.00304    0.74578
 49 Mo   -0.00000    0.01734   -3.07796
 50 Mo   -0.00000    0.00458    2.34334
 51 O     2.47289   -0.00047   -0.41408
 52 O    -2.47289   -0.00047   -0.41408
 53 O    -0.00000    0.01849    2.30873
 54 O    -0.00000    0.00636   -3.00795
 55 Mo    0.00000   -0.03413    0.13078
 56 Mo    0.00000   -0.03074   -0.08551
 57 O     2.60394    0.02270   -0.25952
 58 O    -2.60394    0.02270   -0.25952
 59 O     0.00000   -0.07138    2.43467
 60 O     0.00000   -0.03157    0.06121
 61 Mo   -0.00000    0.22815    0.01770
 62 Mo    0.00000   -0.01209   -0.02544
 63 O     0.01151    0.00316    0.02220
 64 O    -0.01151    0.00316    0.02220
 65 O    -0.00000    0.08083   -0.22373
 66 O     0.00000   -0.00573    0.03796
 67 Mo    0.00000   -0.12598   -0.36533
 68 Mo   -0.00000    0.01970    0.32457
 69 O     0.02809   -0.18367    0.50102
 70 O    -0.02809   -0.18367    0.50102
 71 O    -0.00000    0.20525    0.11913
 72 N     0.00000   -2.34771   -2.76671
 73 N    -0.00000    1.27144    1.92578
 74 O    -0.00000    1.62290   -0.63716

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.903737   26.548687    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.026015   27.655058    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.180857   25.136226    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:14:38  -2.93   +inf  -632.211810    4      1      
iter:   2  03:16:47  -2.47  -2.53  -635.853942    3      1      
iter:   3  03:18:57  -2.67  -1.81  -632.527116    3      1      
iter:   4  03:21:06  -3.42  -2.21  -632.142346    3      1      
iter:   5  03:23:16  -3.56  -2.66  -632.101275    3      1      
iter:   6  03:25:25  -4.40  -3.00  -632.075878    3      1      
iter:   7  03:27:35  -4.95  -3.49  -632.075793    2      1      
iter:   8  03:29:44  -4.66  -3.49  -632.076611    3      1      
iter:   9  03:31:54  -4.67  -3.50  -632.069477    3      1      
iter:  10  03:34:04  -4.93  -3.42  -632.074759    2      1      
iter:  11  03:36:12  -5.15  -3.58  -632.072722    2      1      
iter:  12  03:38:22  -5.13  -3.78  -632.069385    2      1      
iter:  13  03:40:31  -5.49  -3.66  -632.071357    3      1      
iter:  14  03:42:41  -5.79  -4.17  -632.071115    2      1      
iter:  15  03:44:51  -5.90  -4.37  -632.071586    2      1      
iter:  16  03:47:00  -6.18  -4.24  -632.070845    2      1      
iter:  17  03:49:09  -6.44  -4.30  -632.070849    2      1      
iter:  18  03:51:18  -6.81  -4.44  -632.071119    2      1      
iter:  19  03:53:28  -6.74  -4.66  -632.071281    2      1      
iter:  20  03:55:37  -6.88  -4.70  -632.071294    2      1      
iter:  21  03:57:47  -6.96  -4.82  -632.071610    2      1      
iter:  22  03:59:56  -6.98  -4.49  -632.071234    2      1      
iter:  23  04:02:06  -7.38  -4.95  -632.071246    2      1      
iter:  24  04:04:15  -7.36  -5.05  -632.071233    2      1      
iter:  25  04:06:25  -7.45  -5.09  -632.071287    2      1      

Converged after 25 iterations.

Dipole moment: (-59.243623, -42.753772, 0.059065) |e|*Ang

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

Kinetic:       +206.288288
Potential:     -414.332291
External:        +0.000000
XC:            -436.270693
Entropy (-ST):   -1.381385
Local:          +12.934101
--------------------------
Free energy:   -632.761979
Extrapolated:  -632.071287

Fermi level: -4.80168

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.67672    0.04951
  0   319     -4.67223    0.04780
  0   320     -4.61435    0.02959
  0   321     -4.59429    0.02481

  1   318     -4.94356    0.35784
  1   319     -4.90057    0.32394
  1   320     -4.87806    0.30319
  1   321     -4.85025    0.27515



Forces in eV/Ang:
  0 O    -0.00000    0.00649    0.75551
  1 Mo    0.00000   -0.01668   -3.05550
  2 Mo    0.00000   -0.00274    2.35100
  3 O     2.47331    0.00071   -0.41167
  4 O    -2.47331    0.00071   -0.41167
  5 O     0.00000   -0.01974    2.32211
  6 O    -0.00000    0.00192   -3.03333
  7 Mo    0.00000   -0.17766   -0.17198
  8 Mo   -0.00000    0.06447   -0.21778
  9 O     2.62083    0.02137   -0.23065
 10 O    -2.62083    0.02137   -0.23065
 11 O     0.00000   -0.03634    2.20814
 12 O    -0.00000    0.07614    0.06583
 13 Mo    0.00000   -0.20209    0.04004
 14 Mo   -0.00000    0.03386   -0.03516
 15 O    -0.02092    0.01223    0.03508
 16 O     0.02092    0.01223    0.03508
 17 O     0.00000   -0.06658    0.46842
 18 O     0.00000   -0.00479   -0.01091
 19 Mo    0.00000   -0.03791    0.12177
 20 Mo   -0.00000    0.06050   -1.45670
 21 O    -0.10091    0.18029    0.18500
 22 O     0.10091    0.18029    0.18500
 23 O     0.00000   -0.13505    0.10420
 24 O     0.00000   -0.00214    0.75079
 25 Mo    0.00000   -0.00673   -3.09121
 26 Mo    0.00000   -0.00177    2.36105
 27 O     2.47907   -0.00033   -0.41239
 28 O    -2.47907   -0.00033   -0.41239
 29 O    -0.00000    0.00827    2.31394
 30 O     0.00000   -0.01653   -3.01582
 31 Mo   -0.00000    0.25743   -0.08650
 32 Mo    0.00000   -0.01790   -0.04787
 33 O     2.61487   -0.02769   -0.24836
 34 O    -2.61487   -0.02769   -0.24836
 35 O    -0.00000    0.03045    2.20583
 36 O     0.00000   -0.05030    0.14181
 37 Mo    0.00000   -0.08275   -0.01395
 38 Mo    0.00000   -0.00161   -0.00081
 39 O     0.00632   -0.01270    0.04961
 40 O    -0.00632   -0.01270    0.04961
 41 O    -0.00000    0.15677    0.56235
 42 O     0.00000   -0.01200   -0.05622
 43 Mo   -0.00000    0.10912   -0.28456
 44 Mo    0.00000   -0.76610   -1.02249
 45 O    -0.17145    0.02184    0.65453
 46 O     0.17145    0.02184    0.65453
 47 O     0.00000   -0.08569    0.12535
 48 O     0.00000   -0.00309    0.74616
 49 Mo   -0.00000    0.01778   -3.07841
 50 Mo   -0.00000    0.00463    2.34329
 51 O     2.47299   -0.00049   -0.41429
 52 O    -2.47299   -0.00049   -0.41429
 53 O    -0.00000    0.01825    2.30869
 54 O    -0.00000    0.00626   -3.00790
 55 Mo    0.00000   -0.03396    0.13104
 56 Mo    0.00000   -0.03028   -0.08662
 57 O     2.60382    0.02278   -0.25926
 58 O    -2.60382    0.02278   -0.25926
 59 O     0.00000   -0.07138    2.43506
 60 O     0.00000   -0.03107    0.06325
 61 Mo   -0.00000    0.23138    0.01574
 62 Mo    0.00000   -0.01109   -0.02678
 63 O     0.01224    0.00305    0.02253
 64 O    -0.01224    0.00305    0.02253
 65 O    -0.00000    0.08231   -0.22523
 66 O     0.00000   -0.00631    0.04041
 67 Mo    0.00000   -0.12293   -0.37622
 68 Mo   -0.00000    0.01220    0.32677
 69 O     0.04429   -0.17364    0.50414
 70 O    -0.04429   -0.17364    0.50414
 71 O    -0.00000    0.20795    0.12427
 72 N     0.00000   -2.27923   -3.54143
 73 N    -0.00000    1.32483    2.39556
 74 O    -0.00000    1.52284   -0.36778

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.894030   26.529491    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.030310   27.656988    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.190226   25.138965    ( 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  04:24:28  -2.31   +inf  -632.922890    31     1      
iter:   2  04:26:37  -1.98  -2.21  -644.626739    36     1      
iter:   3  04:28:45  -2.08  -1.55  -634.103639    36     1      
iter:   4  04:30:54  -2.68  -2.00  -632.258394    4      1      
iter:   5  04:33:04  -3.24  -2.74  -632.191836    3      1      
iter:   6  04:35:10  -3.24  -3.01  -632.186169    3      1      
iter:   7  04:37:17  -3.70  -3.08  -632.172148    3      1      
iter:   8  04:39:26  -3.56  -3.26  -632.166802    3      1      
iter:   9  04:41:34  -3.94  -3.18  -632.169887    3      1      
iter:  10  04:43:43  -4.11  -3.27  -632.165559    2      1      
iter:  11  04:45:52  -4.08  -3.11  -632.176796    3      1      
iter:  12  04:48:01  -4.42  -3.23  -632.165114    3      1      
iter:  13  04:50:10  -4.47  -3.55  -632.164591    3      1      
iter:  14  04:52:19  -4.90  -3.77  -632.166097    2      1      
iter:  15  04:54:27  -5.07  -3.92  -632.164607    2      1      
iter:  16  04:56:36  -5.20  -3.98  -632.165869    2      1      
iter:  17  04:58:46  -5.40  -4.12  -632.165928    2      1      
iter:  18  05:00:54  -5.77  -4.22  -632.165514    2      1      
iter:  19  05:03:02  -5.97  -4.39  -632.165939    2      1      
iter:  20  05:05:11  -6.02  -4.27  -632.165611    2      1      
iter:  21  05:07:19  -6.02  -4.62  -632.165371    2      1      
iter:  22  05:09:29  -5.94  -4.51  -632.165895    2      1      
iter:  23  05:11:37  -6.28  -4.60  -632.165941    2      1      
iter:  24  05:13:46  -6.62  -4.54  -632.165709    2      1      
iter:  25  05:15:54  -6.85  -4.96  -632.165863    2      1      
iter:  26  05:18:01  -6.93  -4.75  -632.165812    2      1      
iter:  27  05:20:11  -7.13  -4.80  -632.165768    2      1      
iter:  28  05:22:19  -7.07  -4.98  -632.165663    2      1      
iter:  29  05:24:27  -7.26  -5.30  -632.165706    2      1      
iter:  30  05:26:34  -7.31  -5.22  -632.165630    2      1      
iter:  31  05:28:41  -7.60  -5.29  -632.165643    2      1      

Converged after 31 iterations.

Dipole moment: (-59.244041, -42.752909, 0.024181) |e|*Ang

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

Kinetic:       +202.585506
Potential:     -411.268941
External:        +0.000000
XC:            -435.728819
Entropy (-ST):   -1.375085
Local:          +12.934153
--------------------------
Free energy:   -632.853186
Extrapolated:  -632.165643

Fermi level: -4.83515

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.71164    0.05006
  0   319     -4.70582    0.04784
  0   320     -4.64755    0.02952
  0   321     -4.62483    0.02417

  1   318     -4.97940    0.35948
  1   319     -4.93424    0.32412
  1   320     -4.91375    0.30532
  1   321     -4.88317    0.27457



Forces in eV/Ang:
  0 O    -0.00000    0.00663    0.75622
  1 Mo    0.00000   -0.01701   -3.05667
  2 Mo    0.00000   -0.00282    2.35096
  3 O     2.47289    0.00067   -0.41116
  4 O    -2.47289    0.00067   -0.41116
  5 O     0.00000   -0.01924    2.32304
  6 O    -0.00000    0.00191   -3.03378
  7 Mo    0.00000   -0.17756   -0.17186
  8 Mo   -0.00000    0.06380   -0.21915
  9 O     2.62095    0.02106   -0.23069
 10 O    -2.62095    0.02106   -0.23069
 11 O     0.00000   -0.03637    2.20804
 12 O    -0.00000    0.07352    0.06728
 13 Mo    0.00000   -0.20069    0.03690
 14 Mo   -0.00000    0.03316   -0.03541
 15 O    -0.02117    0.01210    0.03529
 16 O     0.02117    0.01210    0.03529
 17 O     0.00000   -0.07280    0.46686
 18 O     0.00000   -0.00421   -0.01002
 19 Mo    0.00000   -0.03802    0.12713
 20 Mo   -0.00000    0.07065   -1.45698
 21 O    -0.09921    0.18074    0.18233
 22 O     0.09921    0.18074    0.18233
 23 O     0.00000   -0.13910    0.10340
 24 O     0.00000   -0.00218    0.75170
 25 Mo    0.00000   -0.00727   -3.09255
 26 Mo    0.00000   -0.00182    2.36122
 27 O     2.47865   -0.00027   -0.41192
 28 O    -2.47865   -0.00027   -0.41192
 29 O    -0.00000    0.00814    2.31377
 30 O     0.00000   -0.01660   -3.01662
 31 Mo   -0.00000    0.25716   -0.08597
 32 Mo    0.00000   -0.01808   -0.04658
 33 O     2.61465   -0.02777   -0.24859
 34 O    -2.61465   -0.02777   -0.24859
 35 O    -0.00000    0.03040    2.20581
 36 O     0.00000   -0.05069    0.13972
 37 Mo    0.00000   -0.07816   -0.01642
 38 Mo    0.00000   -0.00186    0.00326
 39 O     0.00752   -0.01299    0.04986
 40 O    -0.00752   -0.01299    0.04986
 41 O    -0.00000    0.13769    0.64296
 42 O     0.00000   -0.01065   -0.06159
 43 Mo   -0.00000    0.10745   -0.28805
 44 Mo    0.00000   -0.72299   -1.17675
 45 O    -0.14219    0.00394    0.66554
 46 O     0.14219    0.00394    0.66554
 47 O     0.00000   -0.08407    0.12831
 48 O     0.00000   -0.00319    0.74661
 49 Mo   -0.00000    0.01858   -3.07955
 50 Mo   -0.00000    0.00475    2.34316
 51 O     2.47261   -0.00052   -0.41378
 52 O    -2.47261   -0.00052   -0.41378
 53 O    -0.00000    0.01791    2.30991
 54 O    -0.00000    0.00620   -3.00822
 55 Mo    0.00000   -0.03376    0.13112
 56 Mo    0.00000   -0.02945   -0.08985
 57 O     2.60357    0.02295   -0.25944
 58 O    -2.60357    0.02295   -0.25944
 59 O     0.00000   -0.07125    2.43567
 60 O     0.00000   -0.03110    0.06728
 61 Mo   -0.00000    0.23790    0.01248
 62 Mo    0.00000   -0.01003   -0.02841
 63 O     0.01304    0.00330    0.02297
 64 O    -0.01304    0.00330    0.02297
 65 O    -0.00000    0.08453   -0.22912
 66 O     0.00000   -0.00760    0.04311
 67 Mo    0.00000   -0.11746   -0.38397
 68 Mo    0.00000    0.00087    0.33279
 69 O     0.06749   -0.15553    0.51448
 70 O    -0.06749   -0.15553    0.51448
 71 O    -0.00000    0.20998    0.12508
 72 N     0.00000   -1.85753   -1.80315
 73 N    -0.00000    1.00996   -0.00893
 74 O    -0.00000    1.32125    0.31101

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.883280   26.520075    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.034820   27.641783    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.200553   25.146478    ( 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  05:33:56  -2.70   +inf  -632.401307    4      1      
iter:   2  05:36:06  -2.38  -2.48  -636.425218    4      1      
iter:   3  05:38:14  -2.60  -1.79  -632.726808    3      1      
iter:   4  05:40:24  -3.27  -2.19  -632.302851    3      1      
iter:   5  05:42:32  -3.45  -2.63  -632.254821    3      1      
iter:   6  05:44:42  -4.27  -2.98  -632.227881    3      1      
iter:   7  05:46:50  -4.72  -3.42  -632.227291    2      1      
iter:   8  05:48:59  -4.46  -3.43  -632.227546    3      1      
iter:   9  05:51:09  -4.52  -3.51  -632.220533    3      1      
iter:  10  05:53:18  -4.88  -3.50  -632.228796    2      1      
iter:  11  05:55:27  -4.98  -3.41  -632.222897    2      1      
iter:  12  05:57:36  -5.01  -3.92  -632.221490    2      1      
iter:  13  05:59:46  -5.41  -3.99  -632.223150    3      1      
iter:  14  06:01:54  -5.65  -3.97  -632.222016    2      1      
iter:  15  06:04:03  -5.90  -4.32  -632.222636    2      1      
iter:  16  06:06:12  -6.14  -4.25  -632.221347    2      1      
iter:  17  06:08:21  -6.35  -4.08  -632.221971    2      1      
iter:  18  06:10:29  -6.55  -4.50  -632.222223    2      1      
iter:  19  06:12:38  -6.68  -4.65  -632.222352    2      1      
iter:  20  06:14:47  -6.89  -4.59  -632.222562    2      1      
iter:  21  06:16:55  -7.06  -4.58  -632.222316    2      1      
iter:  22  06:19:04  -7.47  -4.96  -632.222413    2      1      

Converged after 22 iterations.

Dipole moment: (-59.244125, -42.756195, 0.020229) |e|*Ang

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

Kinetic:       +203.081262
Potential:     -411.599715
External:        +0.000000
XC:            -435.956478
Entropy (-ST):   -1.370112
Local:          +12.937574
--------------------------
Free energy:   -632.907469
Extrapolated:  -632.222413

Fermi level: -4.83910

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.71599    0.05022
  0   319     -4.70939    0.04770
  0   320     -4.65134    0.02948
  0   321     -4.62753    0.02391

  1   318     -4.98446    0.36025
  1   319     -4.93812    0.32406
  1   320     -4.91852    0.30610
  1   321     -4.88731    0.27478



Forces in eV/Ang:
  0 O    -0.00000    0.00671    0.75787
  1 Mo    0.00000   -0.01725   -3.05678
  2 Mo    0.00000   -0.00283    2.35103
  3 O     2.47211    0.00066   -0.41122
  4 O    -2.47211    0.00066   -0.41122
  5 O     0.00000   -0.01891    2.32216
  6 O    -0.00000    0.00194   -3.03465
  7 Mo    0.00000   -0.17747   -0.17252
  8 Mo   -0.00000    0.06339   -0.21977
  9 O     2.62092    0.02084   -0.23081
 10 O    -2.62092    0.02084   -0.23081
 11 O     0.00000   -0.03629    2.20812
 12 O    -0.00000    0.07154    0.06762
 13 Mo    0.00000   -0.19969    0.03378
 14 Mo   -0.00000    0.03264   -0.03586
 15 O    -0.02135    0.01195    0.03528
 16 O     0.02135    0.01195    0.03528
 17 O     0.00000   -0.07606    0.46704
 18 O     0.00000   -0.00326   -0.00998
 19 Mo    0.00000   -0.03936    0.12845
 20 Mo   -0.00000    0.07423   -1.45758
 21 O    -0.09781    0.18127    0.18065
 22 O     0.09781    0.18127    0.18065
 23 O     0.00000   -0.14084    0.10889
 24 O     0.00000   -0.00221    0.75348
 25 Mo    0.00000   -0.00754   -3.09273
 26 Mo    0.00000   -0.00183    2.36145
 27 O     2.47788   -0.00025   -0.41202
 28 O    -2.47788   -0.00025   -0.41202
 29 O    -0.00000    0.00805    2.31229
 30 O     0.00000   -0.01653   -3.01780
 31 Mo   -0.00000    0.25693   -0.08652
 32 Mo    0.00000   -0.01814   -0.04601
 33 O     2.61442   -0.02778   -0.24880
 34 O    -2.61442   -0.02778   -0.24880
 35 O    -0.00000    0.03043    2.20597
 36 O     0.00000   -0.05093    0.13796
 37 Mo    0.00000   -0.07348   -0.01949
 38 Mo    0.00000   -0.00215    0.00437
 39 O     0.00831   -0.01283    0.05016
 40 O    -0.00831   -0.01283    0.05016
 41 O    -0.00000    0.12608    0.68596
 42 O     0.00000   -0.01065   -0.06345
 43 Mo   -0.00000    0.10874   -0.29359
 44 Mo    0.00000   -0.69133   -1.22849
 45 O    -0.12302   -0.00329    0.67279
 46 O     0.12302   -0.00329    0.67279
 47 O     0.00000   -0.08410    0.13276
 48 O     0.00000   -0.00324    0.74808
 49 Mo   -0.00000    0.01903   -3.07960
 50 Mo   -0.00000    0.00480    2.34322
 51 O     2.47183   -0.00053   -0.41386
 52 O    -2.47183   -0.00053   -0.41386
 53 O    -0.00000    0.01768    2.30923
 54 O    -0.00000    0.00605   -3.00908
 55 Mo    0.00000   -0.03365    0.13029
 56 Mo    0.00000   -0.02890   -0.09162
 57 O     2.60335    0.02302   -0.25966
 58 O    -2.60335    0.02302   -0.25966
 59 O     0.00000   -0.07126    2.43598
 60 O     0.00000   -0.03063    0.06917
 61 Mo   -0.00000    0.23996    0.00974
 62 Mo    0.00000   -0.00936   -0.03006
 63 O     0.01386    0.00322    0.02329
 64 O    -0.01386    0.00322    0.02329
 65 O    -0.00000    0.08577   -0.23021
 66 O     0.00000   -0.00808    0.04538
 67 Mo    0.00000   -0.11458   -0.39351
 68 Mo    0.00000   -0.00630    0.33560
 69 O     0.08313   -0.14806    0.51799
 70 O    -0.08313   -0.14806    0.51799
 71 O    -0.00000    0.21200    0.12884
 72 N     0.00000   -1.66515   -2.45920
 73 N    -0.00000    0.94613    0.65992
 74 O    -0.00000    1.17253    0.42882

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.868935   26.499978    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.041589   27.632149    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.213348   25.156214    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:46:01  -2.37   +inf  -632.347042    3      1      
iter:   2  06:48:10  -2.94  -2.88  -632.375173    4      1      
iter:   3  06:50:19  -3.24  -2.66  -632.320076    3      1      
iter:   4  06:52:28  -3.33  -3.03  -632.416032    3      1      
iter:   5  06:54:36  -3.53  -2.64  -632.318817    3      1      
iter:   6  06:56:45  -3.75  -2.88  -632.314586    3      1      
iter:   7  06:58:53  -4.05  -3.41  -632.309138    3      1      
iter:   8  07:01:02  -4.37  -3.60  -632.310188    3      1      
iter:   9  07:03:10  -4.47  -3.37  -632.306520    2      1      
iter:  10  07:05:19  -4.34  -3.56  -632.307677    2      1      
iter:  11  07:07:23  -4.97  -3.94  -632.310069    2      1      
iter:  12  07:09:33  -5.51  -3.94  -632.308707    2      1      
iter:  13  07:11:41  -5.86  -4.40  -632.308590    2      1      
iter:  14  07:13:50  -5.85  -4.34  -632.309045    2      1      
iter:  15  07:15:59  -5.76  -4.10  -632.308900    2      1      
iter:  16  07:18:07  -6.42  -4.47  -632.308378    2      1      
iter:  17  07:20:15  -6.52  -4.43  -632.309026    2      1      
iter:  18  07:22:24  -6.62  -4.53  -632.308835    2      1      
iter:  19  07:24:33  -6.95  -4.74  -632.308586    2      1      
iter:  20  07:26:42  -7.14  -4.95  -632.308781    2      1      
iter:  21  07:28:50  -7.26  -4.88  -632.308754    2      1      
iter:  22  07:30:58  -7.48  -4.99  -632.308736    2      1      

Converged after 22 iterations.

Dipole moment: (-59.244533, -42.756939, -0.013885) |e|*Ang

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

Kinetic:       +201.255697
Potential:     -410.034007
External:        +0.000000
XC:            -435.790307
Entropy (-ST):   -1.365729
Local:          +12.942745
--------------------------
Free energy:   -632.991600
Extrapolated:  -632.308736

Fermi level: -4.87188

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.75001    0.05070
  0   319     -4.74241    0.04779
  0   320     -4.68382    0.02940
  0   321     -4.65884    0.02359

  1   318     -5.01957    0.36182
  1   319     -4.97111    0.32424
  1   320     -4.95283    0.30755
  1   321     -4.91918    0.27382



Forces in eV/Ang:
  0 O    -0.00000    0.00681    0.75810
  1 Mo    0.00000   -0.01772   -3.05872
  2 Mo    0.00000   -0.00290    2.35021
  3 O     2.47263    0.00063   -0.41125
  4 O    -2.47263    0.00063   -0.41125
  5 O     0.00000   -0.01844    2.32341
  6 O    -0.00000    0.00190   -3.03382
  7 Mo    0.00000   -0.17749   -0.17176
  8 Mo   -0.00000    0.06278   -0.22000
  9 O     2.62101    0.02043   -0.23077
 10 O    -2.62101    0.02043   -0.23077
 11 O     0.00000   -0.03630    2.20779
 12 O    -0.00000    0.06813    0.06834
 13 Mo    0.00000   -0.19802    0.03080
 14 Mo   -0.00000    0.03181   -0.03563
 15 O    -0.02144    0.01171    0.03569
 16 O     0.02144    0.01171    0.03569
 17 O     0.00000   -0.08043    0.46777
 18 O     0.00000   -0.00257   -0.00923
 19 Mo    0.00000   -0.03822    0.13211
 20 Mo   -0.00000    0.08419   -1.45699
 21 O    -0.09658    0.18115    0.17788
 22 O     0.09658    0.18115    0.17788
 23 O     0.00000   -0.14504    0.10767
 24 O     0.00000   -0.00227    0.75378
 25 Mo    0.00000   -0.00783   -3.09482
 26 Mo    0.00000   -0.00185    2.36080
 27 O     2.47838   -0.00020   -0.41209
 28 O    -2.47838   -0.00020   -0.41209
 29 O    -0.00000    0.00783    2.31252
 30 O     0.00000   -0.01656   -3.01722
 31 Mo   -0.00000    0.25685   -0.08529
 32 Mo    0.00000   -0.01819   -0.04409
 33 O     2.61417   -0.02780   -0.24891
 34 O    -2.61417   -0.02780   -0.24891
 35 O    -0.00000    0.03040    2.20586
 36 O     0.00000   -0.05119    0.13510
 37 Mo    0.00000   -0.06523   -0.02288
 38 Mo    0.00000   -0.00233    0.00813
 39 O     0.00950   -0.01307    0.05067
 40 O    -0.00950   -0.01307    0.05067
 41 O    -0.00000    0.09777    0.75474
 42 O     0.00000   -0.00986   -0.06822
 43 Mo   -0.00000    0.10704   -0.30072
 44 Mo    0.00000   -0.61452   -1.34226
 45 O    -0.09485   -0.01703    0.68222
 46 O     0.09485   -0.01703    0.68222
 47 O     0.00000   -0.08277    0.13644
 48 O     0.00000   -0.00333    0.74796
 49 Mo   -0.00000    0.01969   -3.08147
 50 Mo   -0.00000    0.00490    2.34231
 51 O     2.47238   -0.00056   -0.41387
 52 O    -2.47238   -0.00056   -0.41387
 53 O    -0.00000    0.01743    2.31099
 54 O    -0.00000    0.00604   -3.00817
 55 Mo    0.00000   -0.03358    0.13107
 56 Mo    0.00000   -0.02801   -0.09392
 57 O     2.60315    0.02316   -0.25971
 58 O    -2.60315    0.02316   -0.25971
 59 O     0.00000   -0.07108    2.43640
 60 O     0.00000   -0.03082    0.07252
 61 Mo   -0.00000    0.24409    0.00716
 62 Mo    0.00000   -0.00863   -0.03107
 63 O     0.01449    0.00366    0.02371
 64 O    -0.01449    0.00366    0.02371
 65 O    -0.00000    0.08777   -0.23394
 66 O     0.00000   -0.00812    0.04718
 67 Mo    0.00000   -0.10993   -0.40101
 68 Mo    0.00000   -0.01649    0.34187
 69 O     0.10255   -0.13445    0.53165
 70 O    -0.10255   -0.13445    0.53165
 71 O    -0.00000    0.21383    0.12838
 72 N     0.00000   -1.12407   -1.57691
 73 N    -0.00000    0.66391   -0.53678
 74 O    -0.00000    0.87005    0.77419

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.854653   26.479684    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.049038   27.613267    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.226795   25.170288    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:51:40  -2.31   +inf  -632.535321    4      1      
iter:   2  07:53:50  -2.33  -2.51  -636.413576    4      1      
iter:   3  07:55:59  -2.63  -1.80  -632.644101    3      1      
iter:   4  07:58:08  -3.15  -2.32  -632.464799    3      1      
iter:   5  08:00:17  -3.42  -2.63  -632.420447    3      1      
iter:   6  08:02:26  -3.95  -3.01  -632.397163    3      1      
iter:   7  08:04:35  -3.95  -3.35  -632.390980    3      1      
iter:   8  08:06:44  -4.03  -3.40  -632.392416    2      1      
iter:   9  08:08:52  -4.34  -3.61  -632.391005    3      1      
iter:  10  08:11:02  -4.57  -3.69  -632.387999    2      1      
iter:  11  08:13:11  -4.67  -3.29  -632.396515    2      1      
iter:  12  08:15:20  -4.91  -3.44  -632.391739    2      1      
iter:  13  08:17:29  -4.96  -3.86  -632.388579    2      1      
iter:  14  08:19:38  -5.34  -3.75  -632.389679    3      1      
iter:  15  08:21:46  -5.81  -4.07  -632.390378    2      1      
iter:  16  08:23:51  -6.18  -4.30  -632.389665    2      1      
iter:  17  08:26:00  -6.13  -4.25  -632.390319    2      1      
iter:  18  08:28:09  -6.17  -4.51  -632.390666    2      1      
iter:  19  08:30:18  -6.54  -4.39  -632.390167    2      1      
iter:  20  08:32:27  -6.84  -4.55  -632.390146    2      1      
iter:  21  08:34:36  -7.16  -4.70  -632.390487    2      1      
iter:  22  08:36:45  -7.26  -4.63  -632.390226    2      1      
iter:  23  08:38:54  -7.28  -5.05  -632.390099    2      1      
iter:  24  08:41:03  -7.45  -4.88  -632.390340    2      1      

Converged after 24 iterations.

Dipole moment: (-59.244775, -42.758718, -0.032779) |e|*Ang

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

Kinetic:       +201.121021
Potential:     -409.816882
External:        +0.000000
XC:            -435.960433
Entropy (-ST):   -1.363186
Local:          +12.947547
--------------------------
Free energy:   -633.071933
Extrapolated:  -632.390340

Fermi level: -4.88992

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.76917    0.05114
  0   319     -4.76036    0.04775
  0   320     -4.70163    0.02935
  0   321     -4.67606    0.02342

  1   318     -5.04024    0.36358
  1   319     -4.98927    0.32434
  1   320     -4.97231    0.30891
  1   321     -4.93601    0.27254



Forces in eV/Ang:
  0 O    -0.00000    0.00690    0.75953
  1 Mo    0.00000   -0.01820   -3.05885
  2 Mo    0.00000   -0.00295    2.35110
  3 O     2.47215    0.00061   -0.41084
  4 O    -2.47215    0.00061   -0.41084
  5 O     0.00000   -0.01801    2.32292
  6 O    -0.00000    0.00188   -3.03429
  7 Mo    0.00000   -0.17734   -0.17205
  8 Mo   -0.00000    0.06232   -0.22034
  9 O     2.62074    0.02005   -0.23089
 10 O    -2.62074    0.02005   -0.23089
 11 O     0.00000   -0.03631    2.20721
 12 O    -0.00000    0.06503    0.06903
 13 Mo    0.00000   -0.19656    0.02689
 14 Mo   -0.00000    0.03141   -0.03617
 15 O    -0.02130    0.01173    0.03535
 16 O     0.02130    0.01173    0.03535
 17 O     0.00000   -0.08326    0.46717
 18 O     0.00000   -0.00184   -0.00938
 19 Mo    0.00000   -0.03779    0.13322
 20 Mo   -0.00000    0.09149   -1.45140
 21 O    -0.09495    0.18114    0.17542
 22 O     0.09495    0.18114    0.17542
 23 O     0.00000   -0.14867    0.11330
 24 O     0.00000   -0.00235    0.75524
 25 Mo    0.00000   -0.00804   -3.09509
 26 Mo    0.00000   -0.00185    2.36183
 27 O     2.47790   -0.00016   -0.41174
 28 O    -2.47790   -0.00016   -0.41174
 29 O    -0.00000    0.00759    2.31134
 30 O     0.00000   -0.01647   -3.01796
 31 Mo   -0.00000    0.25659   -0.08515
 32 Mo    0.00000   -0.01821   -0.04283
 33 O     2.61368   -0.02781   -0.24917
 34 O    -2.61368   -0.02781   -0.24917
 35 O    -0.00000    0.03043    2.20511
 36 O     0.00000   -0.05140    0.13296
 37 Mo    0.00000   -0.05711   -0.02876
 38 Mo    0.00000   -0.00251    0.01063
 39 O     0.01058   -0.01334    0.05074
 40 O    -0.01058   -0.01334    0.05074
 41 O    -0.00000    0.06976    0.80600
 42 O     0.00000   -0.00979   -0.07194
 43 Mo   -0.00000    0.10708   -0.31311
 44 Mo    0.00000   -0.53387   -1.45184
 45 O    -0.06780   -0.02632    0.69604
 46 O     0.06780   -0.02632    0.69604
 47 O     0.00000   -0.08489    0.14395
 48 O     0.00000   -0.00341    0.74901
 49 Mo   -0.00000    0.02029   -3.08153
 50 Mo   -0.00000    0.00496    2.34318
 51 O     2.47191   -0.00059   -0.41347
 52 O    -2.47191   -0.00059   -0.41347
 53 O    -0.00000    0.01724    2.31106
 54 O    -0.00000    0.00594   -3.00861
 55 Mo    0.00000   -0.03353    0.13067
 56 Mo    0.00000   -0.02720   -0.09628
 57 O     2.60275    0.02328   -0.25994
 58 O    -2.60275    0.02328   -0.25994
 59 O     0.00000   -0.07095    2.43612
 60 O     0.00000   -0.03118    0.07550
 61 Mo   -0.00000    0.24703    0.00472
 62 Mo    0.00000   -0.00857   -0.03211
 63 O     0.01525    0.00397    0.02326
 64 O    -0.01525    0.00397    0.02326
 65 O    -0.00000    0.08904   -0.23770
 66 O     0.00000   -0.00762    0.04876
 67 Mo    0.00000   -0.10507   -0.41597
 68 Mo    0.00000   -0.02342    0.34514
 69 O     0.12003   -0.12612    0.54493
 70 O    -0.12003   -0.12612    0.54493
 71 O    -0.00000    0.21797    0.13291
 72 N     0.00000   -0.58191   -1.45830
 73 N    -0.00000    0.35060   -0.74449
 74 O    -0.00000    0.56523    0.75512

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.842972   26.454693    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.055058   27.592090    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.239444   25.184817    ( 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  08:51:54  -2.24   +inf  -632.740432    4      1      
iter:   2  08:54:02  -2.09  -2.37  -640.470966    4      1      
iter:   3  08:56:12  -2.39  -1.65  -632.757384    3      1      
iter:   4  08:58:21  -3.01  -2.29  -632.556910    3      1      
iter:   5  09:00:29  -3.39  -2.59  -632.473994    3      1      
iter:   6  09:02:34  -3.68  -3.13  -632.464742    3      1      
iter:   7  09:04:42  -3.81  -3.05  -632.458939    3      1      
iter:   8  09:06:52  -3.89  -3.38  -632.471310    3      1      
iter:   9  09:09:00  -4.28  -3.15  -632.455640    3      1      
iter:  10  09:11:10  -4.44  -3.35  -632.458879    3      1      
iter:  11  09:13:18  -4.52  -3.54  -632.461111    3      1      
iter:  12  09:15:28  -4.56  -3.34  -632.460541    3      1      
iter:  13  09:17:36  -4.69  -3.58  -632.455207    3      1      
iter:  14  09:19:45  -5.16  -3.79  -632.457597    2      1      
iter:  15  09:21:55  -5.57  -3.98  -632.456394    2      1      
iter:  16  09:24:04  -5.82  -4.28  -632.456101    2      1      
iter:  17  09:26:13  -6.02  -4.24  -632.457244    2      1      
iter:  18  09:28:22  -6.20  -4.21  -632.457100    2      1      
iter:  19  09:30:32  -6.52  -4.26  -632.456597    2      1      
iter:  20  09:32:40  -6.81  -4.43  -632.456857    2      1      
iter:  21  09:34:50  -6.55  -4.58  -632.457096    2      1      
iter:  22  09:36:58  -6.84  -4.46  -632.456592    2      1      
iter:  23  09:39:07  -7.41  -4.76  -632.456791    2      1      

Converged after 23 iterations.

Dipole moment: (-59.244859, -42.759199, -0.048701) |e|*Ang

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

Kinetic:       +201.403399
Potential:     -409.931080
External:        +0.000000
XC:            -436.201687
Entropy (-ST):   -1.362724
Local:          +12.953939
--------------------------
Free energy:   -633.138153
Extrapolated:  -632.456791

Fermi level: -4.90484

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.78547    0.05169
  0   319     -4.77532    0.04777
  0   320     -4.71642    0.02931
  0   321     -4.69058    0.02334

  1   318     -5.05830    0.36564
  1   319     -5.00460    0.32471
  1   320     -4.98872    0.31032
  1   321     -4.94899    0.27050



Forces in eV/Ang:
  0 O    -0.00000    0.00696    0.76179
  1 Mo    0.00000   -0.01873   -3.05918
  2 Mo    0.00000   -0.00300    2.35150
  3 O     2.47193    0.00058   -0.41068
  4 O    -2.47193    0.00058   -0.41068
  5 O     0.00000   -0.01765    2.32232
  6 O    -0.00000    0.00185   -3.03478
  7 Mo    0.00000   -0.17712   -0.17174
  8 Mo   -0.00000    0.06185   -0.21980
  9 O     2.62096    0.01964   -0.23048
 10 O    -2.62096    0.01964   -0.23048
 11 O     0.00000   -0.03640    2.20760
 12 O    -0.00000    0.06193    0.07044
 13 Mo    0.00000   -0.19532    0.02437
 14 Mo   -0.00000    0.03125   -0.03565
 15 O    -0.02124    0.01170    0.03556
 16 O     0.02124    0.01170    0.03556
 17 O     0.00000   -0.08411    0.46695
 18 O     0.00000   -0.00081   -0.00931
 19 Mo    0.00000   -0.03676    0.13273
 20 Mo   -0.00000    0.09834   -1.44707
 21 O    -0.09396    0.18108    0.17323
 22 O     0.09396    0.18108    0.17323
 23 O     0.00000   -0.15244    0.11956
 24 O     0.00000   -0.00243    0.75744
 25 Mo    0.00000   -0.00812   -3.09554
 26 Mo    0.00000   -0.00184    2.36232
 27 O     2.47768   -0.00011   -0.41163
 28 O    -2.47768   -0.00011   -0.41163
 29 O    -0.00000    0.00734    2.31025
 30 O     0.00000   -0.01637   -3.01873
 31 Mo   -0.00000    0.25624   -0.08438
 32 Mo    0.00000   -0.01822   -0.04087
 33 O     2.61379   -0.02779   -0.24892
 34 O    -2.61379   -0.02779   -0.24892
 35 O    -0.00000    0.03050    2.20540
 36 O     0.00000   -0.05148    0.13168
 37 Mo    0.00000   -0.04872   -0.03343
 38 Mo    0.00000   -0.00285    0.01439
 39 O     0.01140   -0.01365    0.05149
 40 O    -0.01140   -0.01365    0.05149
 41 O    -0.00000    0.03835    0.85061
 42 O     0.00000   -0.01021   -0.07495
 43 Mo   -0.00000    0.10699   -0.33049
 44 Mo    0.00000   -0.44368   -1.59744
 45 O    -0.04179   -0.03392    0.70955
 46 O     0.04179   -0.03392    0.70955
 47 O     0.00000   -0.08935    0.15315
 48 O     0.00000   -0.00346    0.75088
 49 Mo   -0.00000    0.02080   -3.08179
 50 Mo   -0.00000    0.00502    2.34355
 51 O     2.47172   -0.00063   -0.41331
 52 O    -2.47172   -0.00063   -0.41331
 53 O    -0.00000    0.01713    2.31110
 54 O    -0.00000    0.00589   -3.00914
 55 Mo    0.00000   -0.03348    0.13086
 56 Mo    0.00000   -0.02632   -0.09776
 57 O     2.60294    0.02338   -0.25965
 58 O    -2.60294    0.02338   -0.25965
 59 O     0.00000   -0.07077    2.43695
 60 O     0.00000   -0.03190    0.07914
 61 Mo   -0.00000    0.24945    0.00452
 62 Mo    0.00000   -0.00870   -0.03154
 63 O     0.01557    0.00443    0.02320
 64 O    -0.01557    0.00443    0.02320
 65 O    -0.00000    0.08945   -0.24150
 66 O     0.00000   -0.00629    0.04915
 67 Mo    0.00000   -0.09939   -0.43631
 68 Mo    0.00000   -0.02828    0.34464
 69 O     0.13304   -0.12083    0.56156
 70 O    -0.13304   -0.12083    0.56156
 71 O    -0.00000    0.22327    0.13836
 72 N     0.00000    0.00005   -0.88150
 73 N    -0.00000    0.07068   -0.92605
 74 O    -0.00000    0.21325    0.50288

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.836717   26.430233    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.059206   27.569056    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.249412   25.196837    ( 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  09:50:53  -2.29   +inf  -632.973656    4      1      
iter:   2  09:53:02  -1.96  -2.28  -644.226125    33     1      
iter:   3  09:55:11  -2.27  -1.57  -632.910283    3      1      
iter:   4  09:57:20  -2.92  -2.24  -632.628396    3      1      
iter:   5  09:59:30  -3.34  -2.57  -632.525229    3      1      
iter:   6  10:01:39  -3.50  -2.88  -632.512562    3      1      
iter:   7  10:03:48  -3.83  -2.84  -632.503290    3      1      
iter:   8  10:05:56  -3.90  -3.30  -632.534794    2      1      
iter:   9  10:08:05  -4.28  -2.88  -632.497590    2      1      
iter:  10  10:10:14  -4.35  -3.45  -632.498117    3      1      
iter:  11  10:12:23  -4.45  -3.42  -632.499528    3      1      
iter:  12  10:14:32  -4.56  -3.44  -632.500590    3      1      
iter:  13  10:16:41  -4.55  -3.44  -632.494724    3      1      
iter:  14  10:18:50  -4.73  -3.75  -632.497729    2      1      
iter:  15  10:20:59  -5.11  -3.74  -632.495251    2      1      
iter:  16  10:23:07  -5.53  -4.13  -632.494273    2      1      
iter:  17  10:25:16  -5.96  -4.04  -632.495028    2      1      
iter:  18  10:27:26  -6.09  -4.22  -632.495168    2      1      
iter:  19  10:29:30  -6.31  -4.32  -632.494462    2      1      
iter:  20  10:31:38  -6.53  -4.19  -632.494945    2      1      
iter:  21  10:33:48  -6.61  -4.46  -632.495569    2      1      
iter:  22  10:35:57  -6.77  -4.49  -632.494930    2      1      
iter:  23  10:38:06  -7.02  -4.48  -632.495121    2      1      
iter:  24  10:40:15  -7.10  -4.69  -632.495388    2      1      
iter:  25  10:42:23  -7.32  -4.77  -632.495298    2      1      
iter:  26  10:44:33  -7.48  -5.10  -632.495163    2      1      

Converged after 26 iterations.

Dipole moment: (-59.245070, -42.758441, -0.051154) |e|*Ang

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

Kinetic:       +202.413724
Potential:     -410.608580
External:        +0.000000
XC:            -436.574677
Entropy (-ST):   -1.363984
Local:          +12.956362
--------------------------
Free energy:   -633.177155
Extrapolated:  -632.495163

Fermi level: -4.90704

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.78904    0.05223
  0   319     -4.77800    0.04795
  0   320     -4.71867    0.02933
  0   321     -4.69269    0.02332

  1   318     -5.06335    0.36747
  1   319     -5.00732    0.32516
  1   320     -4.99212    0.31144
  1   321     -4.94897    0.26814



Forces in eV/Ang:
  0 O    -0.00000    0.00700    0.76102
  1 Mo    0.00000   -0.01917   -3.05948
  2 Mo    0.00000   -0.00305    2.35157
  3 O     2.47310    0.00056   -0.41048
  4 O    -2.47310    0.00056   -0.41048
  5 O     0.00000   -0.01741    2.32313
  6 O    -0.00000    0.00183   -3.03422
  7 Mo    0.00000   -0.17701   -0.17109
  8 Mo   -0.00000    0.06158   -0.22000
  9 O     2.62125    0.01932   -0.23046
 10 O    -2.62125    0.01932   -0.23046
 11 O     0.00000   -0.03648    2.20790
 12 O    -0.00000    0.05964    0.07197
 13 Mo    0.00000   -0.19482    0.02286
 14 Mo   -0.00000    0.03122   -0.03576
 15 O    -0.02100    0.01178    0.03555
 16 O     0.02100    0.01178    0.03555
 17 O     0.00000   -0.08408    0.46580
 18 O     0.00000   -0.00022   -0.00936
 19 Mo    0.00000   -0.03498    0.13050
 20 Mo   -0.00000    0.10230   -1.43843
 21 O    -0.09255    0.18069    0.17304
 22 O     0.09255    0.18069    0.17304
 23 O     0.00000   -0.15502    0.12883
 24 O     0.00000   -0.00250    0.75656
 25 Mo    0.00000   -0.00811   -3.09597
 26 Mo    0.00000   -0.00183    2.36243
 27 O     2.47884   -0.00006   -0.41147
 28 O    -2.47884   -0.00006   -0.41147
 29 O    -0.00000    0.00711    2.31067
 30 O     0.00000   -0.01631   -3.01828
 31 Mo   -0.00000    0.25606   -0.08334
 32 Mo    0.00000   -0.01822   -0.04010
 33 O     2.61401   -0.02779   -0.24904
 34 O    -2.61401   -0.02779   -0.24904
 35 O    -0.00000    0.03052    2.20516
 36 O     0.00000   -0.05154    0.13108
 37 Mo    0.00000   -0.04216   -0.03756
 38 Mo    0.00000   -0.00266    0.01707
 39 O     0.01214   -0.01414    0.05195
 40 O    -0.01214   -0.01414    0.05195
 41 O    -0.00000    0.01155    0.87651
 42 O     0.00000   -0.00961   -0.07707
 43 Mo   -0.00000    0.10519   -0.34712
 44 Mo    0.00000   -0.36739   -1.72019
 45 O    -0.02157   -0.03916    0.72176
 46 O     0.02157   -0.03916    0.72176
 47 O     0.00000   -0.09471    0.16685
 48 O     0.00000   -0.00351    0.74976
 49 Mo   -0.00000    0.02114   -3.08205
 50 Mo   -0.00000    0.00508    2.34359
 51 O     2.47289   -0.00066   -0.41310
 52 O    -2.47289   -0.00066   -0.41310
 53 O    -0.00000    0.01712    2.31247
 54 O    -0.00000    0.00586   -3.00858
 55 Mo    0.00000   -0.03349    0.13144
 56 Mo    0.00000   -0.02570   -0.09949
 57 O     2.60323    0.02348   -0.25973
 58 O    -2.60323    0.02348   -0.25973
 59 O     0.00000   -0.07056    2.43722
 60 O     0.00000   -0.03283    0.08229
 61 Mo   -0.00000    0.25157    0.00438
 62 Mo    0.00000   -0.00942   -0.03115
 63 O     0.01608    0.00498    0.02288
 64 O    -0.01608    0.00498    0.02288
 65 O    -0.00000    0.08985   -0.24573
 66 O     0.00000   -0.00548    0.04975
 67 Mo    0.00000   -0.09279   -0.45749
 68 Mo    0.00000   -0.02835    0.34681
 69 O     0.14217   -0.11748    0.57906
 70 O    -0.14217   -0.11748    0.57906
 71 O    -0.00000    0.22785    0.14620
 72 N    -0.00000    0.25847   -0.17708
 73 N     0.00000   -0.20563   -0.94995
 74 O    -0.00000    0.07306   -0.07264

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.834287   26.410965    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.059395   27.546295    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.257870   25.200156    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:49:41  -2.51   +inf  -632.803119    4      1      
iter:   2  10:51:51  -2.34  -2.41  -637.219034    36     1      
iter:   3  10:54:00  -2.57  -1.79  -632.974975    3      1      
iter:   4  10:56:09  -3.10  -2.21  -632.578314    3      1      
iter:   5  10:58:18  -3.42  -2.76  -632.546766    3      1      
iter:   6  11:00:27  -3.91  -2.95  -632.516231    3      1      
iter:   7  11:02:32  -4.05  -3.38  -632.517023    3      1      
iter:   8  11:04:41  -4.40  -3.62  -632.527671    3      1      
iter:   9  11:06:50  -4.48  -3.20  -632.516565    3      1      
iter:  10  11:08:59  -4.70  -3.65  -632.514335    3      1      
iter:  11  11:11:09  -4.90  -3.66  -632.516264    3      1      
iter:  12  11:13:18  -4.97  -3.65  -632.516744    3      1      
iter:  13  11:15:28  -4.87  -3.71  -632.512147    2      1      
iter:  14  11:17:36  -5.22  -3.66  -632.513682    2      1      
iter:  15  11:19:46  -5.55  -4.13  -632.514394    2      1      
iter:  16  11:21:54  -6.05  -4.37  -632.513595    2      1      
iter:  17  11:24:03  -6.39  -4.22  -632.514139    2      1      
iter:  18  11:26:11  -6.64  -4.47  -632.514585    2      1      
iter:  19  11:28:20  -6.61  -4.42  -632.514462    2      1      
iter:  20  11:30:29  -6.82  -4.57  -632.514234    2      1      
iter:  21  11:32:38  -6.90  -4.79  -632.514670    2      1      
iter:  22  11:34:47  -7.22  -4.53  -632.514201    2      1      
iter:  23  11:36:56  -7.62  -4.95  -632.514166    2      1      

Converged after 23 iterations.

Dipole moment: (-59.245103, -42.758781, -0.042466) |e|*Ang

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

Kinetic:       +203.968075
Potential:     -411.772863
External:        +0.000000
XC:            -436.982308
Entropy (-ST):   -1.364380
Local:          +12.955120
--------------------------
Free energy:   -633.196356
Extrapolated:  -632.514166

Fermi level: -4.89874

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.78133    0.05247
  0   319     -4.76974    0.04797
  0   320     -4.71044    0.02934
  0   321     -4.68440    0.02332

  1   318     -5.05653    0.36840
  1   319     -4.99917    0.32529
  1   320     -4.98439    0.31197
  1   321     -4.93955    0.26695



Forces in eV/Ang:
  0 O    -0.00000    0.00702    0.76044
  1 Mo    0.00000   -0.01942   -3.05908
  2 Mo    0.00000   -0.00307    2.35156
  3 O     2.47317    0.00056   -0.41035
  4 O    -2.47317    0.00056   -0.41035
  5 O     0.00000   -0.01728    2.32318
  6 O    -0.00000    0.00181   -3.03388
  7 Mo    0.00000   -0.17694   -0.17095
  8 Mo   -0.00000    0.06144   -0.22000
  9 O     2.62119    0.01918   -0.23029
 10 O    -2.62119    0.01918   -0.23029
 11 O     0.00000   -0.03649    2.20793
 12 O    -0.00000    0.05818    0.07257
 13 Mo    0.00000   -0.19477    0.02233
 14 Mo   -0.00000    0.03127   -0.03603
 15 O    -0.02073    0.01189    0.03592
 16 O     0.02073    0.01189    0.03592
 17 O     0.00000   -0.08388    0.46521
 18 O     0.00000   -0.00003   -0.00932
 19 Mo    0.00000   -0.03446    0.12821
 20 Mo   -0.00000    0.10312   -1.43610
 21 O    -0.09208    0.18065    0.17318
 22 O     0.09208    0.18065    0.17318
 23 O     0.00000   -0.15646    0.13811
 24 O     0.00000   -0.00253    0.75588
 25 Mo    0.00000   -0.00804   -3.09560
 26 Mo    0.00000   -0.00181    2.36247
 27 O     2.47890   -0.00005   -0.41135
 28 O    -2.47890   -0.00005   -0.41135
 29 O    -0.00000    0.00700    2.31052
 30 O     0.00000   -0.01621   -3.01798
 31 Mo   -0.00000    0.25594   -0.08301
 32 Mo    0.00000   -0.01821   -0.03972
 33 O     2.61385   -0.02780   -0.24891
 34 O    -2.61385   -0.02780   -0.24891
 35 O    -0.00000    0.03058    2.20498
 36 O     0.00000   -0.05161    0.13081
 37 Mo    0.00000   -0.03715   -0.04026
 38 Mo    0.00000   -0.00247    0.01833
 39 O     0.01243   -0.01441    0.05248
 40 O    -0.01243   -0.01441    0.05248
 41 O     0.00000   -0.00338    0.88744
 42 O     0.00000   -0.00911   -0.07775
 43 Mo   -0.00000    0.10447   -0.35844
 44 Mo    0.00000   -0.32264   -1.79665
 45 O    -0.00957   -0.04159    0.72906
 46 O     0.00957   -0.04159    0.72906
 47 O     0.00000   -0.09941    0.17639
 48 O     0.00000   -0.00353    0.74901
 49 Mo   -0.00000    0.02126   -3.08157
 50 Mo   -0.00000    0.00509    2.34360
 51 O     2.47296   -0.00068   -0.41296
 52 O    -2.47296   -0.00068   -0.41296
 53 O    -0.00000    0.01711    2.31285
 54 O    -0.00000    0.00581   -3.00823
 55 Mo    0.00000   -0.03349    0.13150
 56 Mo    0.00000   -0.02536   -0.10032
 57 O     2.60314    0.02352   -0.25959
 58 O    -2.60314    0.02352   -0.25959
 59 O     0.00000   -0.07050    2.43734
 60 O     0.00000   -0.03295    0.08381
 61 Mo   -0.00000    0.25108    0.00445
 62 Mo    0.00000   -0.00998   -0.03063
 63 O     0.01629    0.00527    0.02312
 64 O    -0.01629    0.00527    0.02312
 65 O    -0.00000    0.09065   -0.24830
 66 O     0.00000   -0.00548    0.05033
 67 Mo    0.00000   -0.08773   -0.47373
 68 Mo    0.00000   -0.02854    0.34623
 69 O     0.14817   -0.11587    0.58874
 70 O    -0.14817   -0.11587    0.58874
 71 O    -0.00000    0.23113    0.15373
 72 N    -0.00000    0.42486   -0.08939
 73 N     0.00000   -0.34578   -0.56429
 74 O    -0.00000    0.03533   -0.62735

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.837308   26.389497    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.055137   27.523819    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.266641   25.191291    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:48:23  -2.53   +inf  -632.681061    4      1      
iter:   2  11:50:32  -2.66  -2.57  -634.531512    4      1      
iter:   3  11:52:41  -2.84  -1.98  -632.849658    3      1      
iter:   4  11:54:51  -3.29  -2.28  -632.568675    3      1      
iter:   5  11:57:00  -3.53  -2.85  -632.578122    3      1      
iter:   6  11:59:08  -4.24  -2.86  -632.537906    3      1      
iter:   7  12:01:17  -4.52  -3.65  -632.539997    3      1      
iter:   8  12:03:26  -4.54  -3.48  -632.537136    2      1      
iter:   9  12:05:34  -4.66  -3.72  -632.535850    2      1      
iter:  10  12:07:43  -4.87  -3.86  -632.533791    2      1      
iter:  11  12:09:52  -5.34  -3.81  -632.537352    2      1      
iter:  12  12:12:01  -5.30  -3.75  -632.534302    2      1      
iter:  13  12:14:10  -5.70  -4.14  -632.535973    2      1      
iter:  14  12:16:15  -5.78  -4.00  -632.533982    2      1      
iter:  15  12:18:23  -6.09  -4.13  -632.535239    2      1      
iter:  16  12:20:32  -6.47  -4.31  -632.534291    2      1      
iter:  17  12:22:41  -6.53  -4.30  -632.534553    2      1      
iter:  18  12:24:50  -6.64  -4.55  -632.534842    2      1      
iter:  19  12:26:59  -6.98  -4.85  -632.534789    2      1      
iter:  20  12:29:07  -7.12  -4.83  -632.534877    2      1      
iter:  21  12:31:16  -7.43  -5.12  -632.534789    2      1      

Converged after 21 iterations.

Dipole moment: (-59.245045, -42.757798, -0.028678) |e|*Ang

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

Kinetic:       +205.119071
Potential:     -412.651319
External:        +0.000000
XC:            -437.273597
Entropy (-ST):   -1.363888
Local:          +12.953001
--------------------------
Free energy:   -633.216733
Extrapolated:  -632.534789

Fermi level: -4.88542

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.76822    0.05255
  0   319     -4.75625    0.04790
  0   320     -4.69719    0.02936
  0   321     -4.67100    0.02331

  1   318     -5.04381    0.36878
  1   319     -4.98577    0.32522
  1   320     -4.97124    0.31212
  1   321     -4.92578    0.26646



Forces in eV/Ang:
  0 O    -0.00000    0.00702    0.76037
  1 Mo    0.00000   -0.01959   -3.05785
  2 Mo    0.00000   -0.00307    2.35194
  3 O     2.47328    0.00055   -0.41017
  4 O    -2.47328    0.00055   -0.41017
  5 O     0.00000   -0.01719    2.32296
  6 O    -0.00000    0.00182   -3.03351
  7 Mo    0.00000   -0.17688   -0.17142
  8 Mo   -0.00000    0.06123   -0.22011
  9 O     2.62098    0.01909   -0.23072
 10 O    -2.62098    0.01909   -0.23072
 11 O     0.00000   -0.03648    2.20749
 12 O    -0.00000    0.05656    0.07194
 13 Mo    0.00000   -0.19470    0.02153
 14 Mo   -0.00000    0.03115   -0.03645
 15 O    -0.02048    0.01197    0.03572
 16 O     0.02048    0.01197    0.03572
 17 O     0.00000   -0.08358    0.46500
 18 O     0.00000    0.00010   -0.00906
 19 Mo    0.00000   -0.03432    0.12316
 20 Mo   -0.00000    0.10263   -1.43770
 21 O    -0.09122    0.18080    0.17299
 22 O     0.09122    0.18080    0.17299
 23 O     0.00000   -0.15691    0.14463
 24 O     0.00000   -0.00256    0.75575
 25 Mo    0.00000   -0.00790   -3.09435
 26 Mo    0.00000   -0.00180    2.36287
 27 O     2.47899   -0.00004   -0.41119
 28 O    -2.47899   -0.00004   -0.41119
 29 O    -0.00000    0.00691    2.31009
 30 O     0.00000   -0.01614   -3.01760
 31 Mo   -0.00000    0.25585   -0.08342
 32 Mo    0.00000   -0.01817   -0.03973
 33 O     2.61352   -0.02780   -0.24931
 34 O    -2.61352   -0.02780   -0.24931
 35 O    -0.00000    0.03065    2.20429
 36 O     0.00000   -0.05161    0.12955
 37 Mo    0.00000   -0.03115   -0.04259
 38 Mo    0.00000   -0.00241    0.01860
 39 O     0.01263   -0.01447    0.05231
 40 O    -0.01263   -0.01447    0.05231
 41 O     0.00000   -0.01303    0.89017
 42 O     0.00000   -0.00893   -0.07751
 43 Mo   -0.00000    0.10461   -0.36798
 44 Mo    0.00000   -0.29387   -1.86037
 45 O    -0.00093   -0.04378    0.73201
 46 O     0.00093   -0.04378    0.73201
 47 O     0.00000   -0.10419    0.18428
 48 O     0.00000   -0.00355    0.74881
 49 Mo   -0.00000    0.02128   -3.08027
 50 Mo   -0.00000    0.00509    2.34400
 51 O     2.47305   -0.00069   -0.41279
 52 O    -2.47305   -0.00069   -0.41279
 53 O    -0.00000    0.01710    2.31283
 54 O    -0.00000    0.00575   -3.00786
 55 Mo    0.00000   -0.03349    0.13093
 56 Mo    0.00000   -0.02502   -0.10092
 57 O     2.60286    0.02353   -0.26001
 58 O    -2.60286    0.02353   -0.26001
 59 O     0.00000   -0.07050    2.43671
 60 O     0.00000   -0.03234    0.08378
 61 Mo   -0.00000    0.24778    0.00408
 62 Mo    0.00000   -0.01019   -0.03053
 63 O     0.01649    0.00538    0.02273
 64 O    -0.01649    0.00538    0.02273
 65 O    -0.00000    0.09119   -0.24958
 66 O     0.00000   -0.00542    0.05076
 67 Mo    0.00000   -0.08388   -0.48890
 68 Mo    0.00000   -0.02870    0.34246
 69 O     0.15336   -0.11360    0.59186
 70 O    -0.15336   -0.11360    0.59186
 71 O    -0.00000    0.23403    0.15954
 72 N    -0.00000    0.34056   -0.01716
 73 N     0.00000   -0.31190   -0.27745
 74 O    -0.00000    0.05943   -0.93215

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.844142   26.368405    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.047691   27.503324    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.275084   25.170040    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:49:16  -2.42   +inf  -632.612916    4      1      
iter:   2  12:51:25  -2.90  -2.78  -633.273750    3      1      
iter:   3  12:53:34  -3.08  -2.21  -632.757986    3      1      
iter:   4  12:55:42  -3.44  -2.38  -632.582581    3      1      
iter:   5  12:57:52  -3.60  -2.92  -632.582380    3      1      
iter:   6  13:00:00  -4.38  -3.12  -632.566883    3      1      
iter:   7  13:02:10  -4.38  -3.72  -632.568415    2      1      
iter:   8  13:04:19  -4.46  -3.50  -632.561285    3      1      
iter:   9  13:06:28  -4.76  -3.44  -632.565095    3      1      
iter:  10  13:08:37  -5.20  -3.90  -632.566422    2      1      
iter:  11  13:10:47  -5.37  -3.69  -632.565357    3      1      
iter:  12  13:12:55  -5.34  -3.72  -632.563163    3      1      
iter:  13  13:15:05  -5.46  -4.12  -632.564629    2      1      
iter:  14  13:17:14  -5.87  -4.10  -632.563505    2      1      
iter:  15  13:19:23  -6.36  -4.58  -632.563312    2      1      
iter:  16  13:21:32  -6.58  -4.47  -632.563804    2      1      
iter:  17  13:23:41  -6.75  -4.58  -632.563543    2      1      
iter:  18  13:25:51  -6.83  -4.51  -632.563430    2      1      
iter:  19  13:28:00  -7.24  -4.57  -632.563677    2      1      
iter:  20  13:30:10  -7.46  -4.89  -632.563848    2      1      

Converged after 20 iterations.

Dipole moment: (-59.244997, -42.755867, -0.013812) |e|*Ang

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

Kinetic:       +205.527439
Potential:     -412.978177
External:        +0.000000
XC:            -437.381065
Entropy (-ST):   -1.362283
Local:          +12.949096
--------------------------
Free energy:   -633.244989
Extrapolated:  -632.563848

Fermi level: -4.87184

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.75426    0.05240
  0   319     -4.74228    0.04776
  0   320     -4.68361    0.02936
  0   321     -4.65743    0.02331

  1   318     -5.02959    0.36838
  1   319     -4.97190    0.32497
  1   320     -4.95737    0.31185
  1   321     -4.91279    0.26710



Forces in eV/Ang:
  0 O    -0.00000    0.00702    0.75944
  1 Mo    0.00000   -0.01967   -3.05913
  2 Mo    0.00000   -0.00307    2.35029
  3 O     2.47245    0.00056   -0.41063
  4 O    -2.47245    0.00056   -0.41063
  5 O     0.00000   -0.01713    2.32241
  6 O    -0.00000    0.00181   -3.03389
  7 Mo    0.00000   -0.17704   -0.17186
  8 Mo   -0.00000    0.06094   -0.21968
  9 O     2.62092    0.01909   -0.23108
 10 O    -2.62092    0.01909   -0.23108
 11 O     0.00000   -0.03638    2.20741
 12 O    -0.00000    0.05482    0.07045
 13 Mo    0.00000   -0.19442    0.02092
 14 Mo   -0.00000    0.03065   -0.03727
 15 O    -0.02043    0.01209    0.03554
 16 O     0.02043    0.01209    0.03554
 17 O     0.00000   -0.08391    0.46535
 18 O     0.00000   -0.00002   -0.00973
 19 Mo    0.00000   -0.03432    0.12136
 20 Mo   -0.00000    0.10040   -1.43938
 21 O    -0.09075    0.18076    0.17434
 22 O     0.09075    0.18076    0.17434
 23 O     0.00000   -0.15622    0.14874
 24 O     0.00000   -0.00258    0.75477
 25 Mo    0.00000   -0.00775   -3.09558
 26 Mo    0.00000   -0.00179    2.36124
 27 O     2.47815   -0.00005   -0.41165
 28 O    -2.47815   -0.00005   -0.41165
 29 O    -0.00000    0.00687    2.30926
 30 O     0.00000   -0.01610   -3.01796
 31 Mo   -0.00000    0.25599   -0.08395
 32 Mo    0.00000   -0.01809   -0.03938
 33 O     2.61327   -0.02782   -0.24960
 34 O    -2.61327   -0.02782   -0.24960
 35 O    -0.00000    0.03070    2.20424
 36 O     0.00000   -0.05147    0.12768
 37 Mo    0.00000   -0.02455   -0.04426
 38 Mo    0.00000   -0.00221    0.01698
 39 O     0.01257   -0.01441    0.05211
 40 O    -0.01257   -0.01441    0.05211
 41 O     0.00000   -0.01556    0.88559
 42 O     0.00000   -0.00848   -0.07633
 43 Mo   -0.00000    0.10457   -0.36806
 44 Mo    0.00000   -0.28798   -1.89392
 45 O     0.00237   -0.04521    0.73068
 46 O    -0.00237   -0.04521    0.73068
 47 O     0.00000   -0.10678    0.18987
 48 O     0.00000   -0.00355    0.74783
 49 Mo   -0.00000    0.02121   -3.08145
 50 Mo   -0.00000    0.00508    2.34240
 51 O     2.47219   -0.00068   -0.41325
 52 O    -2.47219   -0.00068   -0.41325
 53 O    -0.00000    0.01706    2.31237
 54 O    -0.00000    0.00573   -3.00827
 55 Mo    0.00000   -0.03347    0.13059
 56 Mo    0.00000   -0.02472   -0.10052
 57 O     2.60266    0.02352   -0.26029
 58 O    -2.60266    0.02352   -0.26029
 59 O     0.00000   -0.07057    2.43649
 60 O     0.00000   -0.03095    0.08242
 61 Mo   -0.00000    0.24159    0.00290
 62 Mo    0.00000   -0.01008   -0.03176
 63 O     0.01664    0.00528    0.02246
 64 O    -0.01664    0.00528    0.02246
 65 O    -0.00000    0.09208   -0.24960
 66 O     0.00000   -0.00578    0.05165
 67 Mo    0.00000   -0.08167   -0.49416
 68 Mo    0.00000   -0.02818    0.33930
 69 O     0.15872   -0.10987    0.58733
 70 O    -0.15872   -0.10987    0.58733
 71 O    -0.00000    0.23396    0.16341
 72 N    -0.00000    0.21670   -0.18839
 73 N     0.00000   -0.20113   -0.12377
 74 O    -0.00000    0.08379   -0.80216

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.852319   26.345822    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.039639   27.483649    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.283171   25.145876    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:54:18  -2.38   +inf  -632.660972    3      1      
iter:   2  13:56:28  -2.56  -2.61  -635.382989    4      1      
iter:   3  13:58:37  -2.86  -1.89  -632.626233    3      1      
iter:   4  14:00:46  -3.36  -2.69  -632.633742    3      1      
iter:   5  14:02:56  -3.75  -2.85  -632.605777    3      1      
iter:   6  14:05:05  -4.12  -3.29  -632.595245    3      1      
iter:   7  14:07:13  -4.21  -3.75  -632.593832    2      1      
iter:   8  14:09:23  -4.54  -3.76  -632.600247    3      1      
iter:   9  14:11:32  -4.80  -3.47  -632.593008    3      1      
iter:  10  14:13:41  -5.06  -3.73  -632.594603    2      1      
iter:  11  14:15:51  -5.17  -4.14  -632.595956    2      1      
iter:  12  14:18:00  -5.50  -4.00  -632.593673    2      1      
iter:  13  14:20:04  -5.90  -4.00  -632.593778    2      1      
iter:  14  14:22:13  -6.33  -4.11  -632.594365    2      1      
iter:  15  14:24:21  -6.53  -4.35  -632.594490    2      1      
iter:  16  14:26:30  -6.51  -4.58  -632.594309    2      1      
iter:  17  14:28:39  -6.71  -4.46  -632.594989    2      1      
iter:  18  14:30:48  -7.13  -4.57  -632.594815    2      1      
iter:  19  14:32:57  -7.11  -4.85  -632.594766    2      1      
iter:  20  14:35:06  -7.31  -4.76  -632.594795    2      1      
iter:  21  14:37:14  -7.64  -5.08  -632.594876    2      1      

Converged after 21 iterations.

Dipole moment: (-59.244858, -42.753295, -0.001928) |e|*Ang

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

Kinetic:       +205.743525
Potential:     -413.166445
External:        +0.000000
XC:            -437.439370
Entropy (-ST):   -1.360988
Local:          +12.947908
--------------------------
Free energy:   -633.275369
Extrapolated:  -632.594876

Fermi level: -4.86017

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.74230    0.05229
  0   319     -4.73061    0.04776
  0   320     -4.67199    0.02937
  0   321     -4.64578    0.02331

  1   318     -5.01690    0.36773
  1   319     -4.96015    0.32490
  1   320     -4.94519    0.31139
  1   321     -4.90159    0.26760



Forces in eV/Ang:
  0 O    -0.00000    0.00698    0.75956
  1 Mo    0.00000   -0.01976   -3.05830
  2 Mo    0.00000   -0.00306    2.35125
  3 O     2.47289    0.00056   -0.41055
  4 O    -2.47289    0.00056   -0.41055
  5 O     0.00000   -0.01710    2.32231
  6 O    -0.00000    0.00182   -3.03356
  7 Mo    0.00000   -0.17698   -0.17179
  8 Mo   -0.00000    0.06064   -0.21827
  9 O     2.62097    0.01908   -0.23096
 10 O    -2.62097    0.01908   -0.23096
 11 O     0.00000   -0.03637    2.20756
 12 O    -0.00000    0.05292    0.06893
 13 Mo    0.00000   -0.19403    0.02057
 14 Mo   -0.00000    0.03014   -0.03709
 15 O    -0.02064    0.01210    0.03572
 16 O     0.02064    0.01210    0.03572
 17 O     0.00000   -0.08319    0.46691
 18 O     0.00000    0.00027   -0.00954
 19 Mo    0.00000   -0.03481    0.11783
 20 Mo   -0.00000    0.09757   -1.44340
 21 O    -0.08993    0.18054    0.17496
 22 O     0.08993    0.18054    0.17496
 23 O     0.00000   -0.15522    0.15092
 24 O     0.00000   -0.00260    0.75489
 25 Mo    0.00000   -0.00759   -3.09468
 26 Mo    0.00000   -0.00180    2.36219
 27 O     2.47856   -0.00006   -0.41158
 28 O    -2.47856   -0.00006   -0.41158
 29 O    -0.00000    0.00683    2.30889
 30 O     0.00000   -0.01608   -3.01766
 31 Mo   -0.00000    0.25587   -0.08403
 32 Mo    0.00000   -0.01803   -0.03823
 33 O     2.61316   -0.02784   -0.24943
 34 O    -2.61316   -0.02784   -0.24943
 35 O    -0.00000    0.03074    2.20431
 36 O     0.00000   -0.05137    0.12546
 37 Mo    0.00000   -0.01694   -0.04475
 38 Mo    0.00000   -0.00233    0.01709
 39 O     0.01231   -0.01425    0.05204
 40 O    -0.01231   -0.01425    0.05204
 41 O     0.00000   -0.01828    0.87762
 42 O     0.00000   -0.00910   -0.07551
 43 Mo   -0.00000    0.10489   -0.37052
 44 Mo    0.00000   -0.28109   -1.93391
 45 O     0.00491   -0.04578    0.72759
 46 O    -0.00491   -0.04578    0.72759
 47 O     0.00000   -0.10956    0.19368
 48 O     0.00000   -0.00353    0.74787
 49 Mo   -0.00000    0.02114   -3.08052
 50 Mo   -0.00000    0.00508    2.34335
 51 O     2.47262   -0.00068   -0.41319
 52 O    -2.47262   -0.00068   -0.41319
 53 O    -0.00000    0.01706    2.31235
 54 O    -0.00000    0.00569   -3.00798
 55 Mo    0.00000   -0.03341    0.13049
 56 Mo    0.00000   -0.02438   -0.09919
 57 O     2.60259    0.02352   -0.26011
 58 O    -2.60259    0.02352   -0.26011
 59 O     0.00000   -0.07060    2.43630
 60 O     0.00000   -0.02935    0.08117
 61 Mo   -0.00000    0.23428    0.00291
 62 Mo    0.00000   -0.00961   -0.03138
 63 O     0.01642    0.00524    0.02216
 64 O    -0.01642    0.00524    0.02216
 65 O    -0.00000    0.09203   -0.24814
 66 O     0.00000   -0.00571    0.05203
 67 Mo    0.00000   -0.07835   -0.50113
 68 Mo    0.00000   -0.02787    0.33310
 69 O     0.16194   -0.10704    0.58138
 70 O    -0.16194   -0.10704    0.58138
 71 O    -0.00000    0.23435    0.16647
 72 N    -0.00000    0.11651   -0.07413
 73 N     0.00000   -0.14177   -0.21870
 74 O    -0.00000    0.17997   -0.72567

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.861284   26.323693    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.030838   27.462205    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.292658   25.119517    ( 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  14:53:08  -2.32   +inf  -632.708864    4      1      
iter:   2  14:55:17  -2.51  -2.58  -635.597866    4      1      
iter:   3  14:57:27  -2.78  -1.88  -632.695414    3      1      
iter:   4  14:59:33  -3.22  -2.56  -632.677639    3      1      
iter:   5  15:01:42  -3.56  -2.75  -632.640787    3      1      
iter:   6  15:03:51  -4.01  -3.14  -632.623965    3      1      
iter:   7  15:06:00  -4.03  -3.68  -632.620702    2      1      
iter:   8  15:08:08  -4.35  -3.62  -632.630073    3      1      
iter:   9  15:10:17  -4.69  -3.36  -632.620748    3      1      
iter:  10  15:12:26  -4.90  -3.79  -632.621465    3      1      
iter:  11  15:14:35  -5.08  -3.69  -632.622620    3      1      
iter:  12  15:16:44  -5.35  -3.92  -632.622861    3      1      
iter:  13  15:18:54  -5.47  -4.07  -632.620610    2      1      
iter:  14  15:21:03  -5.96  -3.94  -632.621462    2      1      
iter:  15  15:23:12  -6.29  -4.28  -632.621724    2      1      
iter:  16  15:25:20  -6.39  -4.49  -632.621565    2      1      
iter:  17  15:27:29  -6.47  -4.38  -632.622372    2      1      
iter:  18  15:29:38  -6.97  -4.51  -632.622245    2      1      
iter:  19  15:31:47  -7.26  -4.64  -632.622162    2      1      
iter:  20  15:33:56  -7.22  -4.81  -632.622203    2      1      
iter:  21  15:36:05  -7.26  -5.01  -632.622312    2      1      
iter:  22  15:38:14  -7.49  -4.86  -632.622030    2      1      

Converged after 22 iterations.

Dipole moment: (-59.244694, -42.751082, 0.012990) |e|*Ang

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

Kinetic:       +206.159535
Potential:     -413.521999
External:        +0.000000
XC:            -437.526500
Entropy (-ST):   -1.359819
Local:          +12.946844
--------------------------
Free energy:   -633.301939
Extrapolated:  -632.622030

Fermi level: -4.84529

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.72705    0.05214
  0   319     -4.71618    0.04793
  0   320     -4.65721    0.02940
  0   321     -4.63103    0.02334

  1   318     -5.00033    0.36665
  1   319     -4.94537    0.32498
  1   320     -4.92946    0.31059
  1   321     -4.88727    0.26819



Forces in eV/Ang:
  0 O    -0.00000    0.00693    0.75871
  1 Mo    0.00000   -0.01982   -3.05682
  2 Mo    0.00000   -0.00306    2.35231
  3 O     2.47404    0.00056   -0.41043
  4 O    -2.47404    0.00056   -0.41043
  5 O     0.00000   -0.01711    2.32298
  6 O    -0.00000    0.00182   -3.03256
  7 Mo    0.00000   -0.17692   -0.17099
  8 Mo   -0.00000    0.06035   -0.21613
  9 O     2.62129    0.01908   -0.23060
 10 O    -2.62129    0.01908   -0.23060
 11 O     0.00000   -0.03636    2.20808
 12 O    -0.00000    0.05097    0.06784
 13 Mo    0.00000   -0.19353    0.02124
 14 Mo   -0.00000    0.02944   -0.03633
 15 O    -0.02120    0.01211    0.03615
 16 O     0.02120    0.01211    0.03615
 17 O     0.00000   -0.08238    0.46938
 18 O     0.00000    0.00056   -0.00937
 19 Mo    0.00000   -0.03514    0.11534
 20 Mo   -0.00000    0.09452   -1.44656
 21 O    -0.08994    0.18007    0.17627
 22 O     0.08994    0.18007    0.17627
 23 O     0.00000   -0.15392    0.15345
 24 O     0.00000   -0.00261    0.75403
 25 Mo    0.00000   -0.00742   -3.09313
 26 Mo    0.00000   -0.00177    2.36328
 27 O     2.47970   -0.00009   -0.41145
 28 O    -2.47970   -0.00009   -0.41145
 29 O    -0.00000    0.00682    2.30922
 30 O     0.00000   -0.01610   -3.01660
 31 Mo   -0.00000    0.25576   -0.08340
 32 Mo    0.00000   -0.01795   -0.03651
 33 O     2.61331   -0.02790   -0.24898
 34 O    -2.61331   -0.02790   -0.24898
 35 O    -0.00000    0.03073    2.20470
 36 O     0.00000   -0.05123    0.12372
 37 Mo    0.00000   -0.00939   -0.04454
 38 Mo    0.00000   -0.00229    0.01786
 39 O     0.01162   -0.01415    0.05201
 40 O    -0.01162   -0.01415    0.05201
 41 O     0.00000   -0.01927    0.86694
 42 O     0.00000   -0.00933   -0.07456
 43 Mo   -0.00000    0.10501   -0.37125
 44 Mo    0.00000   -0.28030   -1.97978
 45 O     0.00539   -0.04514    0.72302
 46 O    -0.00539   -0.04514    0.72302
 47 O     0.00000   -0.11172    0.19777
 48 O     0.00000   -0.00349    0.74697
 49 Mo   -0.00000    0.02105   -3.07894
 50 Mo   -0.00000    0.00506    2.34441
 51 O     2.47375   -0.00065   -0.41306
 52 O    -2.47375   -0.00065   -0.41306
 53 O    -0.00000    0.01706    2.31308
 54 O    -0.00000    0.00572   -3.00700
 55 Mo    0.00000   -0.03337    0.13110
 56 Mo    0.00000   -0.02406   -0.09711
 57 O     2.60277    0.02354   -0.25967
 58 O    -2.60277    0.02354   -0.25967
 59 O     0.00000   -0.07061    2.43645
 60 O     0.00000   -0.02759    0.08028
 61 Mo   -0.00000    0.22630    0.00361
 62 Mo    0.00000   -0.00903   -0.03017
 63 O     0.01574    0.00530    0.02199
 64 O    -0.01574    0.00530    0.02199
 65 O    -0.00000    0.09213   -0.24569
 66 O     0.00000   -0.00600    0.05247
 67 Mo    0.00000   -0.07464   -0.50642
 68 Mo    0.00000   -0.02793    0.32597
 69 O     0.16477   -0.10456    0.57182
 70 O    -0.16477   -0.10456    0.57182
 71 O    -0.00000    0.23351    0.16979
 72 N     0.00000   -0.16291   -0.28902
 73 N    -0.00000    0.02020    0.02739
 74 O    -0.00000    0.25138   -0.61151

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.867776   26.301861    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.023186   27.444025    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.302434   25.093641    ( 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  15:49:53  -2.37   +inf  -632.695691    3      1      
iter:   2  15:52:02  -2.87  -2.83  -633.595073    3      1      
iter:   3  15:54:11  -3.27  -2.06  -632.647738    3      1      
iter:   4  15:56:20  -3.57  -3.26  -632.652986    3      1      
iter:   5  15:58:29  -3.62  -3.26  -632.663210    3      1      
iter:   6  16:00:38  -3.95  -3.11  -632.645321    3      1      
iter:   7  16:02:47  -4.68  -3.89  -632.647530    2      1      
iter:   8  16:04:51  -4.83  -3.71  -632.643389    3      1      
iter:   9  16:07:01  -4.91  -3.87  -632.644149    2      1      
iter:  10  16:09:10  -5.01  -4.11  -632.644915    3      1      
iter:  11  16:11:19  -5.61  -4.30  -632.645379    2      1      
iter:  12  16:13:29  -6.14  -4.17  -632.643766    2      1      
iter:  13  16:15:38  -6.41  -4.10  -632.644887    2      1      
iter:  14  16:17:48  -6.70  -4.53  -632.644733    2      1      
iter:  15  16:19:57  -6.64  -4.66  -632.644291    2      1      
iter:  16  16:22:07  -6.41  -4.48  -632.644832    2      1      
iter:  17  16:24:17  -6.88  -4.69  -632.644572    2      1      
iter:  18  16:26:22  -7.16  -4.89  -632.644590    2      1      
iter:  19  16:28:31  -7.40  -5.02  -632.644559    2      1      

Converged after 19 iterations.

Dipole moment: (-59.244735, -42.748405, 0.013630) |e|*Ang

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

Kinetic:       +205.989971
Potential:     -413.411894
External:        +0.000000
XC:            -437.493696
Entropy (-ST):   -1.357963
Local:          +12.950041
--------------------------
Free energy:   -633.323541
Extrapolated:  -632.644559

Fermi level: -4.84547

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.72648    0.05184
  0   319     -4.71612    0.04784
  0   320     -4.65733    0.02938
  0   321     -4.63147    0.02339

  1   318     -4.99883    0.36557
  1   319     -4.94525    0.32472
  1   320     -4.92875    0.30975
  1   321     -4.88859    0.26940



Forces in eV/Ang:
  0 O    -0.00000    0.00692    0.75728
  1 Mo    0.00000   -0.01987   -3.05827
  2 Mo    0.00000   -0.00306    2.34978
  3 O     2.47320    0.00056   -0.41085
  4 O    -2.47320    0.00056   -0.41085
  5 O     0.00000   -0.01707    2.32328
  6 O    -0.00000    0.00181   -3.03291
  7 Mo    0.00000   -0.17711   -0.17102
  8 Mo   -0.00000    0.06010   -0.21598
  9 O     2.62154    0.01910   -0.23135
 10 O    -2.62154    0.01910   -0.23135
 11 O     0.00000   -0.03627    2.20806
 12 O    -0.00000    0.04895    0.06616
 13 Mo    0.00000   -0.19307    0.02161
 14 Mo   -0.00000    0.02848   -0.03620
 15 O    -0.02140    0.01224    0.03630
 16 O     0.02140    0.01224    0.03630
 17 O     0.00000   -0.08182    0.47235
 18 O     0.00000    0.00043   -0.00909
 19 Mo    0.00000   -0.03401    0.11507
 20 Mo   -0.00000    0.09256   -1.44859
 21 O    -0.08989    0.17963    0.17725
 22 O     0.08989    0.17963    0.17725
 23 O     0.00000   -0.15262    0.15206
 24 O     0.00000   -0.00262    0.75257
 25 Mo    0.00000   -0.00727   -3.09451
 26 Mo    0.00000   -0.00179    2.36077
 27 O     2.47883   -0.00011   -0.41187
 28 O    -2.47883   -0.00011   -0.41187
 29 O    -0.00000    0.00681    2.30919
 30 O     0.00000   -0.01608   -3.01685
 31 Mo   -0.00000    0.25598   -0.08367
 32 Mo    0.00000   -0.01784   -0.03670
 33 O     2.61329   -0.02792   -0.24966
 34 O    -2.61329   -0.02792   -0.24966
 35 O    -0.00000    0.03077    2.20510
 36 O     0.00000   -0.05105    0.12150
 37 Mo    0.00000   -0.00205   -0.04479
 38 Mo    0.00000   -0.00170    0.01677
 39 O     0.01132   -0.01407    0.05193
 40 O    -0.01132   -0.01407    0.05193
 41 O     0.00000   -0.02021    0.85700
 42 O     0.00000   -0.00851   -0.07294
 43 Mo   -0.00000    0.10330   -0.36660
 44 Mo    0.00000   -0.27722   -2.01470
 45 O     0.00381   -0.04573    0.71708
 46 O    -0.00381   -0.04573    0.71708
 47 O     0.00000   -0.11256    0.19884
 48 O     0.00000   -0.00350    0.74551
 49 Mo   -0.00000    0.02096   -3.08028
 50 Mo   -0.00000    0.00507    2.34192
 51 O     2.47288   -0.00063   -0.41347
 52 O    -2.47288   -0.00063   -0.41347
 53 O    -0.00000    0.01702    2.31344
 54 O    -0.00000    0.00569   -3.00738
 55 Mo    0.00000   -0.03340    0.13117
 56 Mo    0.00000   -0.02383   -0.09681
 57 O     2.60278    0.02352   -0.26034
 58 O    -2.60278    0.02352   -0.26034
 59 O     0.00000   -0.07067    2.43655
 60 O     0.00000   -0.02575    0.07864
 61 Mo   -0.00000    0.21826    0.00398
 62 Mo    0.00000   -0.00876   -0.03058
 63 O     0.01552    0.00521    0.02192
 64 O    -0.01552    0.00521    0.02192
 65 O    -0.00000    0.09276   -0.24341
 66 O     0.00000   -0.00682    0.05357
 67 Mo    0.00000   -0.07107   -0.50436
 68 Mo    0.00000   -0.02975    0.32143
 69 O     0.16709   -0.10032    0.56061
 70 O    -0.16709   -0.10032    0.56061
 71 O    -0.00000    0.23043    0.16953
 72 N     0.00000   -0.38524   -0.21888
 73 N    -0.00000    0.10455   -0.28260
 74 O    -0.00000    0.36145   -0.38374

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.870828   26.279520    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.016580   27.422055    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.314275   25.070989    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:44:11  -2.38   +inf  -632.682432    3      1      
iter:   2  16:46:21  -2.99  -2.94  -633.071289    3      1      
iter:   3  16:48:30  -3.23  -2.33  -632.742290    3      1      
iter:   4  16:50:40  -3.52  -2.55  -632.681793    3      1      
iter:   5  16:52:49  -3.70  -2.95  -632.679735    3      1      
iter:   6  16:54:58  -4.36  -3.23  -632.666651    3      1      
iter:   7  16:57:07  -4.22  -3.81  -632.667102    2      1      
iter:   8  16:59:16  -4.61  -3.76  -632.664786    2      1      
iter:   9  17:01:25  -4.90  -3.85  -632.669545    3      1      
iter:  10  17:03:34  -5.22  -3.58  -632.668190    3      1      
iter:  11  17:05:44  -5.19  -3.58  -632.666635    3      1      
iter:  12  17:07:53  -5.24  -3.64  -632.665300    3      1      
iter:  13  17:10:03  -5.62  -4.29  -632.665673    2      1      
iter:  14  17:12:12  -5.98  -4.39  -632.664724    2      1      
iter:  15  17:14:22  -6.51  -4.24  -632.665227    2      1      
iter:  16  17:16:31  -6.46  -4.62  -632.665280    2      1      
iter:  17  17:18:41  -6.76  -4.76  -632.665223    2      1      
iter:  18  17:20:50  -7.00  -4.67  -632.665661    2      1      
iter:  19  17:22:59  -7.13  -4.75  -632.665754    2      1      
iter:  20  17:25:08  -7.54  -4.65  -632.665379    2      1      

Converged after 20 iterations.

Dipole moment: (-59.244636, -42.746809, 0.011054) |e|*Ang

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

Kinetic:       +206.444618
Potential:     -413.812824
External:        +0.000000
XC:            -437.572650
Entropy (-ST):   -1.356021
Local:          +12.953488
--------------------------
Free energy:   -633.343389
Extrapolated:  -632.665379

Fermi level: -4.84745

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.72770    0.05154
  0   319     -4.71829    0.04791
  0   320     -4.65930    0.02938
  0   321     -4.63365    0.02344

  1   318     -4.99874    0.36422
  1   319     -4.94698    0.32450
  1   320     -4.92945    0.30854
  1   321     -4.89160    0.27049



Forces in eV/Ang:
  0 O    -0.00000    0.00687    0.75760
  1 Mo    0.00000   -0.01993   -3.05677
  2 Mo    0.00000   -0.00306    2.35204
  3 O     2.47388    0.00058   -0.41022
  4 O    -2.47388    0.00058   -0.41022
  5 O     0.00000   -0.01702    2.32356
  6 O    -0.00000    0.00181   -3.03187
  7 Mo    0.00000   -0.17712   -0.17102
  8 Mo   -0.00000    0.05982   -0.21374
  9 O     2.62129    0.01910   -0.23105
 10 O    -2.62129    0.01910   -0.23105
 11 O     0.00000   -0.03615    2.20808
 12 O    -0.00000    0.04701    0.06419
 13 Mo    0.00000   -0.19246    0.02023
 14 Mo   -0.00000    0.02772   -0.03682
 15 O    -0.02182    0.01222    0.03611
 16 O     0.02182    0.01222    0.03611
 17 O     0.00000   -0.08060    0.47496
 18 O     0.00000    0.00059   -0.01083
 19 Mo    0.00000   -0.03476    0.11520
 20 Mo   -0.00000    0.08590   -1.45052
 21 O    -0.09067    0.17907    0.17833
 22 O     0.09067    0.17907    0.17833
 23 O     0.00000   -0.15075    0.15115
 24 O     0.00000   -0.00263    0.75290
 25 Mo    0.00000   -0.00714   -3.09293
 26 Mo    0.00000   -0.00175    2.36306
 27 O     2.47949   -0.00015   -0.41125
 28 O    -2.47949   -0.00015   -0.41125
 29 O    -0.00000    0.00678    2.30911
 30 O     0.00000   -0.01612   -3.01575
 31 Mo   -0.00000    0.25598   -0.08381
 32 Mo    0.00000   -0.01773   -0.03481
 33 O     2.61282   -0.02798   -0.24922
 34 O    -2.61282   -0.02798   -0.24922
 35 O    -0.00000    0.03076    2.20511
 36 O     0.00000   -0.05088    0.11910
 37 Mo   -0.00000    0.00520   -0.04725
 38 Mo    0.00000   -0.00168    0.01522
 39 O     0.01062   -0.01377    0.05144
 40 O    -0.01062   -0.01377    0.05144
 41 O     0.00000   -0.02207    0.84549
 42 O     0.00000   -0.00893   -0.07216
 43 Mo   -0.00000    0.10492   -0.36139
 44 Mo    0.00000   -0.26871   -2.05270
 45 O     0.00354   -0.04349    0.71220
 46 O    -0.00354   -0.04349    0.71220
 47 O     0.00000   -0.11308    0.20027
 48 O     0.00000   -0.00348    0.74575
 49 Mo   -0.00000    0.02089   -3.07868
 50 Mo   -0.00000    0.00503    2.34421
 51 O     2.47352   -0.00061   -0.41286
 52 O    -2.47352   -0.00061   -0.41286
 53 O    -0.00000    0.01699    2.31383
 54 O    -0.00000    0.00574   -3.00636
 55 Mo    0.00000   -0.03337    0.13102
 56 Mo    0.00000   -0.02353   -0.09470
 57 O     2.60239    0.02354   -0.25993
 58 O    -2.60239    0.02354   -0.25993
 59 O     0.00000   -0.07077    2.43610
 60 O     0.00000   -0.02398    0.07681
 61 Mo   -0.00000    0.21005    0.00281
 62 Mo    0.00000   -0.00824   -0.03119
 63 O     0.01499    0.00511    0.02122
 64 O    -0.01499    0.00511    0.02122
 65 O    -0.00000    0.09345   -0.24120
 66 O     0.00000   -0.00693    0.05382
 67 Mo    0.00000   -0.06854   -0.50007
 68 Mo    0.00000   -0.02859    0.31438
 69 O     0.17184   -0.09787    0.54812
 70 O    -0.17184   -0.09787    0.54812
 71 O    -0.00000    0.22715    0.16910
 72 N     0.00000   -0.50354   -0.25293
 73 N    -0.00000    0.15464   -0.15940
 74 O    -0.00000    0.41542   -0.37986

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.870518   26.256068    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.010628   27.398986    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.328957   25.048408    ( 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  17:42:54  -2.32   +inf  -632.717884    4      1      
iter:   2  17:45:02  -2.99  -2.91  -632.750577    3      1      
iter:   3  17:47:10  -3.32  -2.63  -632.802894    3      1      
iter:   4  17:49:19  -3.56  -2.64  -632.702570    3      1      
iter:   5  17:51:29  -3.62  -2.87  -632.703274    3      1      
iter:   6  17:53:39  -4.21  -3.26  -632.691540    3      1      
iter:   7  17:55:48  -4.15  -3.58  -632.690991    2      1      
iter:   8  17:57:57  -4.73  -3.98  -632.690554    2      1      
iter:   9  18:00:06  -4.88  -3.88  -632.704316    2      1      
iter:  10  18:02:16  -4.80  -3.21  -632.688224    3      1      
iter:  11  18:04:24  -4.88  -3.47  -632.692279    3      1      
iter:  12  18:06:33  -5.58  -3.87  -632.690813    2      1      
iter:  13  18:08:42  -5.76  -4.29  -632.690339    2      1      
iter:  14  18:10:52  -6.30  -4.56  -632.690165    2      1      
iter:  15  18:13:01  -6.49  -4.63  -632.690990    2      1      
iter:  16  18:15:10  -6.65  -4.33  -632.690418    2      1      
iter:  17  18:17:15  -6.96  -4.71  -632.690061    2      1      
iter:  18  18:19:24  -7.23  -4.52  -632.690177    2      1      
iter:  19  18:21:33  -7.01  -4.69  -632.690431    2      1      
iter:  20  18:23:41  -7.45  -5.19  -632.690299    2      1      

Converged after 20 iterations.

Dipole moment: (-59.244595, -42.745675, -0.003369) |e|*Ang

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

Kinetic:       +206.797292
Potential:     -414.139618
External:        +0.000000
XC:            -437.628001
Entropy (-ST):   -1.353224
Local:          +12.956640
--------------------------
Free energy:   -633.366911
Extrapolated:  -632.690299

Fermi level: -4.86158

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.74064    0.05107
  0   319     -4.73230    0.04786
  0   320     -4.67332    0.02935
  0   321     -4.64843    0.02357

  1   318     -5.01032    0.36253
  1   319     -4.96088    0.32431
  1   320     -4.94182    0.30688
  1   321     -4.90721    0.27206



Forces in eV/Ang:
  0 O    -0.00000    0.00683    0.75779
  1 Mo    0.00000   -0.02000   -3.05788
  2 Mo    0.00000   -0.00306    2.35097
  3 O     2.47344    0.00059   -0.41059
  4 O    -2.47344    0.00059   -0.41059
  5 O     0.00000   -0.01696    2.32339
  6 O    -0.00000    0.00179   -3.03249
  7 Mo    0.00000   -0.17717   -0.17096
  8 Mo   -0.00000    0.05954   -0.21236
  9 O     2.62160    0.01908   -0.23141
 10 O    -2.62160    0.01908   -0.23141
 11 O     0.00000   -0.03604    2.20808
 12 O    -0.00000    0.04471    0.06171
 13 Mo    0.00000   -0.19200    0.01987
 14 Mo   -0.00000    0.02653   -0.03574
 15 O    -0.02229    0.01217    0.03644
 16 O     0.02229    0.01217    0.03644
 17 O     0.00000   -0.07823    0.47922
 18 O     0.00000    0.00101   -0.01139
 19 Mo    0.00000   -0.03363    0.11639
 20 Mo   -0.00000    0.07966   -1.45126
 21 O    -0.09141    0.17803    0.17923
 22 O     0.09141    0.17803    0.17923
 23 O     0.00000   -0.14857    0.14552
 24 O     0.00000   -0.00265    0.75314
 25 Mo    0.00000   -0.00703   -3.09395
 26 Mo    0.00000   -0.00176    2.36200
 27 O     2.47901   -0.00019   -0.41162
 28 O    -2.47901   -0.00019   -0.41162
 29 O    -0.00000    0.00676    2.30864
 30 O     0.00000   -0.01610   -3.01635
 31 Mo   -0.00000    0.25601   -0.08405
 32 Mo    0.00000   -0.01756   -0.03384
 33 O     2.61287   -0.02804   -0.24949
 34 O    -2.61287   -0.02804   -0.24949
 35 O    -0.00000    0.03075    2.20553
 36 O     0.00000   -0.05064    0.11611
 37 Mo   -0.00000    0.01297   -0.04819
 38 Mo    0.00000   -0.00131    0.01435
 39 O     0.01000   -0.01335    0.05147
 40 O    -0.01000   -0.01335    0.05147
 41 O     0.00000   -0.02435    0.83173
 42 O     0.00000   -0.00937   -0.07132
 43 Mo   -0.00000    0.10358   -0.35444
 44 Mo    0.00000   -0.24544   -2.05033
 45 O    -0.00063   -0.04048    0.70518
 46 O     0.00063   -0.04048    0.70518
 47 O     0.00000   -0.11336    0.19769
 48 O     0.00000   -0.00347    0.74589
 49 Mo   -0.00000    0.02085   -3.07968
 50 Mo   -0.00000    0.00504    2.34314
 51 O     2.47304   -0.00058   -0.41322
 52 O    -2.47304   -0.00058   -0.41322
 53 O    -0.00000    0.01695    2.31374
 54 O    -0.00000    0.00574   -3.00703
 55 Mo    0.00000   -0.03334    0.13101
 56 Mo    0.00000   -0.02324   -0.09327
 57 O     2.60252    0.02357   -0.26019
 58 O    -2.60252    0.02357   -0.26019
 59 O     0.00000   -0.07084    2.43601
 60 O     0.00000   -0.02191    0.07453
 61 Mo   -0.00000    0.20089    0.00359
 62 Mo    0.00000   -0.00765   -0.03067
 63 O     0.01427    0.00496    0.02102
 64 O    -0.01427    0.00496    0.02102
 65 O    -0.00000    0.09399   -0.23750
 66 O     0.00000   -0.00702    0.05372
 67 Mo    0.00000   -0.06380   -0.49190
 68 Mo    0.00000   -0.03101    0.30897
 69 O     0.17414   -0.09552    0.53229
 70 O    -0.17414   -0.09552    0.53229
 71 O    -0.00000    0.22205    0.16555
 72 N     0.00000   -0.76164   -0.14775
 73 N    -0.00000    0.21524   -0.12820
 74 O    -0.00000    0.47899   -0.51692

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.867105   26.233560    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.005303   27.375886    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.344553   25.025351    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:33:04  -2.29   +inf  -632.743925    3      1      
iter:   2  18:35:14  -2.98  -3.03  -632.799107    3      1      
iter:   3  18:37:23  -3.36  -2.54  -632.767521    3      1      
iter:   4  18:39:32  -3.58  -2.88  -632.728068    3      1      
iter:   5  18:41:40  -3.53  -3.08  -632.741686    3      1      
iter:   6  18:43:50  -4.13  -3.07  -632.719540    3      1      
iter:   7  18:45:59  -4.24  -3.62  -632.725848    2      1      
iter:   8  18:48:08  -4.58  -3.43  -632.717732    3      1      
iter:   9  18:50:17  -4.69  -3.66  -632.719368    2      1      
iter:  10  18:52:26  -4.82  -4.03  -632.720757    2      1      
iter:  11  18:54:35  -5.31  -4.03  -632.720122    2      1      
iter:  12  18:56:44  -5.86  -4.17  -632.719452    2      1      
iter:  13  18:58:53  -6.26  -4.45  -632.720126    2      1      
iter:  14  19:01:02  -6.15  -4.28  -632.719620    2      1      
iter:  15  19:03:12  -6.38  -4.73  -632.719568    2      1      
iter:  16  19:05:21  -6.68  -4.63  -632.719878    2      1      
iter:  17  19:07:30  -6.81  -4.69  -632.719516    2      1      
iter:  18  19:09:39  -7.11  -4.75  -632.719897    2      1      
iter:  19  19:11:48  -7.52  -4.71  -632.719769    2      1      

Converged after 19 iterations.

Dipole moment: (-59.244571, -42.745078, -0.026235) |e|*Ang

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

Kinetic:       +207.156679
Potential:     -414.489289
External:        +0.000000
XC:            -437.665746
Entropy (-ST):   -1.348848
Local:          +12.953011
--------------------------
Free energy:   -633.394193
Extrapolated:  -632.719769

Fermi level: -4.88426

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.76153    0.05037
  0   319     -4.75442    0.04765
  0   320     -4.69581    0.02931
  0   321     -4.67186    0.02373

  1   318     -5.02990    0.36044
  1   319     -4.98301    0.32382
  1   320     -4.96209    0.30458
  1   321     -4.93212    0.27441



Forces in eV/Ang:
  0 O    -0.00000    0.00679    0.75859
  1 Mo    0.00000   -0.02002   -3.06003
  2 Mo    0.00000   -0.00305    2.34898
  3 O     2.47211    0.00060   -0.41112
  4 O    -2.47211    0.00060   -0.41112
  5 O     0.00000   -0.01686    2.32293
  6 O    -0.00000    0.00180   -3.03350
  7 Mo    0.00000   -0.17733   -0.17167
  8 Mo   -0.00000    0.05929   -0.21139
  9 O     2.62173    0.01908   -0.23211
 10 O    -2.62173    0.01908   -0.23211
 11 O     0.00000   -0.03587    2.20823
 12 O    -0.00000    0.04236    0.05894
 13 Mo    0.00000   -0.19130    0.01877
 14 Mo   -0.00000    0.02503   -0.03553
 15 O    -0.02260    0.01227    0.03642
 16 O     0.02260    0.01227    0.03642
 17 O     0.00000   -0.07557    0.48488
 18 O     0.00000    0.00143   -0.01213
 19 Mo    0.00000   -0.03316    0.11915
 20 Mo   -0.00000    0.07226   -1.45125
 21 O    -0.09274    0.17716    0.17957
 22 O     0.09274    0.17716    0.17957
 23 O     0.00000   -0.14536    0.13770
 24 O     0.00000   -0.00267    0.75402
 25 Mo    0.00000   -0.00697   -3.09601
 26 Mo    0.00000   -0.00176    2.36005
 27 O     2.47764   -0.00025   -0.41215
 28 O    -2.47764   -0.00025   -0.41215
 29 O    -0.00000    0.00675    2.30785
 30 O     0.00000   -0.01605   -3.01730
 31 Mo   -0.00000    0.25619   -0.08517
 32 Mo    0.00000   -0.01733   -0.03337
 33 O     2.61269   -0.02809   -0.25008
 34 O    -2.61269   -0.02809   -0.25008
 35 O    -0.00000    0.03076    2.20631
 36 O     0.00000   -0.05033    0.11306
 37 Mo   -0.00000    0.02031   -0.05016
 38 Mo    0.00000   -0.00074    0.01169
 39 O     0.00943   -0.01280    0.05136
 40 O    -0.00943   -0.01280    0.05136
 41 O     0.00000   -0.02427    0.81385
 42 O     0.00000   -0.00977   -0.06903
 43 Mo   -0.00000    0.10349   -0.34179
 44 Mo    0.00000   -0.22437   -2.02200
 45 O    -0.00787   -0.03645    0.69618
 46 O     0.00787   -0.03645    0.69618
 47 O     0.00000   -0.11233    0.19174
 48 O     0.00000   -0.00346    0.74666
 49 Mo   -0.00000    0.02082   -3.08171
 50 Mo   -0.00000    0.00503    2.34120
 51 O     2.47168   -0.00053   -0.41375
 52 O    -2.47168   -0.00053   -0.41375
 53 O    -0.00000    0.01687    2.31335
 54 O    -0.00000    0.00570   -3.00810
 55 Mo    0.00000   -0.03333    0.13022
 56 Mo    0.00000   -0.02304   -0.09209
 57 O     2.60241    0.02359   -0.26077
 58 O    -2.60241    0.02359   -0.26077
 59 O     0.00000   -0.07096    2.43601
 60 O     0.00000   -0.01950    0.07177
 61 Mo   -0.00000    0.19088    0.00358
 62 Mo    0.00000   -0.00705   -0.03136
 63 O     0.01383    0.00454    0.02089
 64 O    -0.01383    0.00454    0.02089
 65 O    -0.00000    0.09489   -0.23202
 66 O     0.00000   -0.00740    0.05475
 67 Mo    0.00000   -0.05933   -0.47718
 68 Mo    0.00000   -0.03366    0.30193
 69 O     0.17786   -0.09290    0.50886
 70 O    -0.17786   -0.09290    0.50886
 71 O    -0.00000    0.21465    0.15881
 72 N     0.00000   -0.94955   -0.05716
 73 N    -0.00000    0.37210   -0.02495
 74 O    -0.00000    0.58440   -0.64736

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.859015   26.212943    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.002680   27.353784    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.362905   25.001227    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:23:24  -2.20   +inf  -632.791117    3      1      
iter:   2  19:25:33  -2.80  -2.90  -633.108806    3      1      
iter:   3  19:27:42  -3.11  -2.37  -632.787159    3      1      
iter:   4  19:29:48  -3.34  -2.78  -632.787796    3      1      
iter:   5  19:31:56  -3.50  -2.96  -632.763567    3      1      
iter:   6  19:34:05  -3.63  -3.20  -632.765159    3      1      
iter:   7  19:36:15  -4.31  -3.55  -632.762082    2      1      
iter:   8  19:38:24  -4.43  -3.70  -632.776850    2      1      
iter:   9  19:40:33  -4.79  -3.16  -632.763533    2      1      
iter:  10  19:42:42  -4.68  -3.62  -632.760303    3      1      
iter:  11  19:44:52  -4.89  -3.87  -632.760415    2      1      
iter:  12  19:47:01  -5.08  -4.06  -632.760367    2      1      
iter:  13  19:49:09  -5.57  -4.13  -632.760659    2      1      
iter:  14  19:51:19  -5.83  -4.32  -632.763511    2      1      
iter:  15  19:53:27  -6.09  -3.81  -632.760902    2      1      
iter:  16  19:55:36  -6.52  -4.51  -632.761196    2      1      
iter:  17  19:57:41  -6.39  -4.59  -632.761399    2      1      
iter:  18  19:59:50  -6.64  -4.66  -632.761214    2      1      
iter:  19  20:02:00  -6.96  -4.84  -632.760955    2      1      
iter:  20  20:04:09  -7.11  -4.74  -632.761764    2      1      
iter:  21  20:06:18  -7.10  -4.38  -632.760951    2      1      
iter:  22  20:08:27  -7.54  -4.79  -632.761080    2      1      

Converged after 22 iterations.

Dipole moment: (-59.244530, -42.745621, -0.068934) |e|*Ang

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

Kinetic:       +207.339306
Potential:     -414.754045
External:        +0.000000
XC:            -437.631513
Entropy (-ST):   -1.342808
Local:          +12.956576
--------------------------
Free energy:   -633.432484
Extrapolated:  -632.761080

Fermi level: -4.92482

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.79959    0.04940
  0   319     -4.79527    0.04776
  0   320     -4.73617    0.02925
  0   321     -4.71340    0.02394

  1   318     -5.06581    0.35722
  1   319     -5.02329    0.32357
  1   320     -4.99819    0.30027
  1   321     -4.97528    0.27712



Forces in eV/Ang:
  0 O    -0.00000    0.00671    0.75972
  1 Mo    0.00000   -0.01999   -3.06030
  2 Mo    0.00000   -0.00304    2.35010
  3 O     2.47270    0.00063   -0.41066
  4 O    -2.47270    0.00063   -0.41066
  5 O     0.00000   -0.01680    2.32360
  6 O    -0.00000    0.00178   -3.03321
  7 Mo    0.00000   -0.17747   -0.17114
  8 Mo   -0.00000    0.05905   -0.20822
  9 O     2.62209    0.01911   -0.23204
 10 O    -2.62209    0.01911   -0.23204
 11 O     0.00000   -0.03565    2.20833
 12 O    -0.00000    0.04011    0.05523
 13 Mo    0.00000   -0.19027    0.01782
 14 Mo   -0.00000    0.02285   -0.03419
 15 O    -0.02369    0.01210    0.03673
 16 O     0.02369    0.01210    0.03673
 17 O     0.00000   -0.07189    0.49307
 18 O     0.00000    0.00199   -0.01433
 19 Mo    0.00000   -0.03182    0.12547
 20 Mo   -0.00000    0.06024   -1.45033
 21 O    -0.09570    0.17536    0.18081
 22 O     0.09570    0.17536    0.18081
 23 O     0.00000   -0.14032    0.12175
 24 O     0.00000   -0.00267    0.75531
 25 Mo    0.00000   -0.00694   -3.09613
 26 Mo    0.00000   -0.00174    2.36122
 27 O     2.47817   -0.00034   -0.41169
 28 O    -2.47817   -0.00034   -0.41169
 29 O    -0.00000    0.00678    2.30813
 30 O     0.00000   -0.01615   -3.01689
 31 Mo   -0.00000    0.25637   -0.08518
 32 Mo    0.00000   -0.01702   -0.03094
 33 O     2.61269   -0.02822   -0.24983
 34 O    -2.61269   -0.02822   -0.24983
 35 O    -0.00000    0.03068    2.20730
 36 O     0.00000   -0.04992    0.10892
 37 Mo   -0.00000    0.02748   -0.05122
 38 Mo    0.00000   -0.00020    0.00900
 39 O     0.00801   -0.01192    0.05113
 40 O    -0.00801   -0.01192    0.05113
 41 O     0.00000   -0.02121    0.79205
 42 O     0.00000   -0.01073   -0.06712
 43 Mo   -0.00000    0.10323   -0.31898
 44 Mo    0.00000   -0.19044   -1.88383
 45 O    -0.02207   -0.02889    0.68114
 46 O     0.02207   -0.02889    0.68114
 47 O     0.00000   -0.10763    0.17938
 48 O     0.00000   -0.00343    0.74776
 49 Mo   -0.00000    0.02075   -3.08186
 50 Mo   -0.00000    0.00500    2.34233
 51 O     2.47221   -0.00046   -0.41329
 52 O    -2.47221   -0.00046   -0.41329
 53 O    -0.00000    0.01679    2.31404
 54 O    -0.00000    0.00582   -3.00790
 55 Mo    0.00000   -0.03331    0.13060
 56 Mo    0.00000   -0.02288   -0.08864
 57 O     2.60248    0.02366   -0.26053
 58 O    -2.60248    0.02366   -0.26053
 59 O     0.00000   -0.07110    2.43594
 60 O     0.00000   -0.01690    0.06794
 61 Mo   -0.00000    0.17900    0.00443
 62 Mo    0.00000   -0.00575   -0.03119
 63 O     0.01243    0.00418    0.02047
 64 O    -0.01243    0.00418    0.02047
 65 O    -0.00000    0.09596   -0.22384
 66 O     0.00000   -0.00749    0.05427
 67 Mo    0.00000   -0.05516   -0.44627
 68 Mo    0.00000   -0.03699    0.29320
 69 O     0.18058   -0.09080    0.47502
 70 O    -0.18058   -0.09080    0.47502
 71 O    -0.00000    0.20167    0.14521
 72 N     0.00000   -1.20807    0.09774
 73 N    -0.00000    0.47418   -0.11621
 74 O    -0.00000    0.78494   -0.78808

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.844972   26.194229    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.002368   27.331522    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.385286   24.976261    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:13:35  -2.04   +inf  -632.958034    3      1      
iter:   2  20:15:45  -2.64  -2.73  -633.997086    4      1      
iter:   3  20:17:53  -2.69  -2.02  -633.381012    3      1      
iter:   4  20:20:03  -3.11  -2.26  -632.859434    3      1      
iter:   5  20:22:12  -3.36  -3.09  -632.842751    3      1      
iter:   6  20:24:21  -3.45  -3.10  -632.846332    3      1      
iter:   7  20:26:29  -3.74  -3.06  -632.827686    3      1      
iter:   8  20:28:39  -4.03  -3.39  -632.832127    3      1      
iter:   9  20:30:47  -4.21  -3.51  -632.829273    2      1      
iter:  10  20:32:56  -4.33  -3.60  -632.828057    3      1      
iter:  11  20:35:05  -4.52  -3.81  -632.827867    2      1      
iter:  12  20:37:15  -5.02  -3.76  -632.825188    2      1      
iter:  13  20:39:24  -5.47  -4.03  -632.827182    2      1      
iter:  14  20:41:33  -5.41  -3.96  -632.824830    2      1      
iter:  15  20:43:42  -5.70  -3.97  -632.825993    2      1      
iter:  16  20:45:51  -6.16  -4.34  -632.825767    2      1      
iter:  17  20:48:00  -6.24  -4.40  -632.826473    2      1      
iter:  18  20:50:09  -6.56  -4.35  -632.825780    2      1      
iter:  19  20:52:18  -6.82  -4.55  -632.825834    2      1      
iter:  20  20:54:28  -6.86  -4.68  -632.826012    2      1      
iter:  21  20:56:37  -6.97  -4.67  -632.825672    2      1      
iter:  22  20:58:46  -7.18  -4.57  -632.825758    2      1      
iter:  23  21:00:53  -7.00  -4.67  -632.826591    2      1      
iter:  24  21:03:00  -7.15  -4.37  -632.825977    2      1      
iter:  25  21:05:07  -7.47  -5.15  -632.825927    2      1      

Converged after 25 iterations.

Dipole moment: (-59.244517, -42.747391, -0.132265) |e|*Ang

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

Kinetic:       +207.475919
Potential:     -415.040533
External:        +0.000000
XC:            -437.552030
Entropy (-ST):   -1.332922
Local:          +12.957178
--------------------------
Free energy:   -633.492388
Extrapolated:  -632.825927

Fermi level: -4.98570

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.85664    0.04794
  0   319     -4.85604    0.04772
  0   320     -4.79668    0.02916
  0   321     -4.77551    0.02420

  1   318     -5.12132    0.35339
  1   319     -5.08363    0.32310
  1   320     -5.05225    0.29356
  1   321     -5.03958    0.28068



Forces in eV/Ang:
  0 O    -0.00000    0.00661    0.76165
  1 Mo    0.00000   -0.01990   -3.06252
  2 Mo    0.00000   -0.00304    2.34996
  3 O     2.47227    0.00067   -0.41047
  4 O    -2.47227    0.00067   -0.41047
  5 O     0.00000   -0.01670    2.32404
  6 O    -0.00000    0.00176   -3.03329
  7 Mo    0.00000   -0.17771   -0.17092
  8 Mo   -0.00000    0.05883   -0.20469
  9 O     2.62238    0.01916   -0.23226
 10 O    -2.62238    0.01916   -0.23226
 11 O     0.00000   -0.03534    2.20805
 12 O    -0.00000    0.03776    0.05024
 13 Mo    0.00000   -0.18899    0.01574
 14 Mo   -0.00000    0.01984   -0.03272
 15 O    -0.02484    0.01197    0.03684
 16 O     0.02484    0.01197    0.03684
 17 O     0.00000   -0.06703    0.50449
 18 O     0.00000    0.00243   -0.01717
 19 Mo    0.00000   -0.02984    0.13312
 20 Mo   -0.00000    0.04605   -1.44750
 21 O    -0.09915    0.17314    0.18077
 22 O     0.09915    0.17314    0.18077
 23 O     0.00000   -0.13278    0.09917
 24 O     0.00000   -0.00266    0.75743
 25 Mo    0.00000   -0.00697   -3.09817
 26 Mo    0.00000   -0.00173    2.36113
 27 O     2.47765   -0.00046   -0.41150
 28 O    -2.47765   -0.00046   -0.41150
 29 O    -0.00000    0.00683    2.30809
 30 O     0.00000   -0.01626   -3.01678
 31 Mo   -0.00000    0.25667   -0.08568
 32 Mo    0.00000   -0.01659   -0.02830
 33 O     2.61257   -0.02844   -0.24986
 34 O    -2.61257   -0.02844   -0.24986
 35 O    -0.00000    0.03061    2.20868
 36 O     0.00000   -0.04934    0.10355
 37 Mo   -0.00000    0.03409   -0.05330
 38 Mo    0.00000    0.00058    0.00443
 39 O     0.00614   -0.01075    0.05049
 40 O    -0.00614   -0.01075    0.05049
 41 O     0.00000   -0.01491    0.75913
 42 O     0.00000   -0.01195   -0.06432
 43 Mo   -0.00000    0.10219   -0.28561
 44 Mo    0.00000   -0.13111   -1.61338
 45 O    -0.04295   -0.02011    0.65889
 46 O     0.04295   -0.02011    0.65889
 47 O     0.00000   -0.10092    0.16078
 48 O     0.00000   -0.00339    0.74970
 49 Mo   -0.00000    0.02068   -3.08394
 50 Mo   -0.00000    0.00496    2.34223
 51 O     2.47170   -0.00036   -0.41309
 52 O    -2.47170   -0.00036   -0.41309
 53 O    -0.00000    0.01669    2.31447
 54 O    -0.00000    0.00593   -3.00808
 55 Mo    0.00000   -0.03327    0.13073
 56 Mo    0.00000   -0.02283   -0.08464
 57 O     2.60243    0.02377   -0.26057
 58 O    -2.60243    0.02377   -0.26057
 59 O     0.00000   -0.07133    2.43571
 60 O     0.00000   -0.01375    0.06262
 61 Mo   -0.00000    0.16507    0.00499
 62 Mo    0.00000   -0.00401   -0.03143
 63 O     0.01071    0.00359    0.01974
 64 O    -0.01071    0.00359    0.01974
 65 O    -0.00000    0.09786   -0.21213
 66 O     0.00000   -0.00731    0.05351
 67 Mo    0.00000   -0.04890   -0.39935
 68 Mo    0.00000   -0.04472    0.28389
 69 O     0.18496   -0.08727    0.42547
 70 O    -0.18496   -0.08727    0.42547
 71 O    -0.00000    0.18259    0.12506
 72 N     0.00000   -1.62053    0.51216
 73 N    -0.00000    0.58100    0.04845
 74 O    -0.00000    0.97009   -1.33036

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.828222   26.178359    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.002788   27.310871    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.408654   24.948884    ( 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  21:09:57  -1.94   +inf  -633.114317    3      1      
iter:   2  21:12:07  -2.54  -2.65  -634.378982    3      1      
iter:   3  21:14:13  -2.50  -1.97  -634.014647    3      1      
iter:   4  21:16:22  -2.93  -2.11  -632.972703    3      1      
iter:   5  21:18:30  -3.28  -3.07  -632.960564    3      1      
iter:   6  21:20:40  -3.32  -3.01  -632.933679    3      1      
iter:   7  21:22:49  -3.65  -3.13  -632.933211    3      1      
iter:   8  21:24:58  -3.81  -3.20  -632.931373    3      1      
iter:   9  21:27:07  -4.02  -3.45  -632.929016    3      1      
iter:  10  21:29:16  -4.16  -3.51  -632.925738    3      1      
iter:  11  21:31:25  -4.21  -3.74  -632.933280    2      1      
iter:  12  21:33:34  -4.62  -3.36  -632.924173    3      1      
iter:  13  21:35:44  -5.11  -3.77  -632.926012    3      1      
iter:  14  21:37:53  -5.25  -3.92  -632.924781    2      1      
iter:  15  21:40:03  -5.32  -4.04  -632.925146    2      1      
iter:  16  21:42:12  -5.64  -4.28  -632.924963    2      1      
iter:  17  21:44:22  -5.88  -4.24  -632.927929    2      1      
iter:  18  21:46:31  -6.03  -3.76  -632.925629    2      1      
iter:  19  21:48:41  -6.21  -4.36  -632.925121    2      1      
iter:  20  21:50:49  -6.51  -4.48  -632.925416    2      1      
iter:  21  21:52:59  -6.69  -4.59  -632.925340    2      1      
iter:  22  21:55:02  -6.79  -4.55  -632.924968    2      1      
iter:  23  21:57:09  -6.90  -4.59  -632.925254    2      1      
iter:  24  21:59:17  -7.35  -5.04  -632.925223    2      1      
iter:  25  22:01:24  -7.89  -5.12  -632.925241    2      1      

Converged after 25 iterations.

Dipole moment: (-59.244459, -42.749467, -0.206011) |e|*Ang

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

Kinetic:       +207.617754
Potential:     -415.401789
External:        +0.000000
XC:            -437.438165
Entropy (-ST):   -1.319371
Local:          +12.956645
--------------------------
Free energy:   -633.584926
Extrapolated:  -632.925241

Fermi level: -5.05667

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.92692    0.04769
  0   319     -4.92242    0.04602
  0   320     -4.86724    0.02906
  0   321     -4.84778    0.02448

  1   318     -5.18705    0.34954
  1   319     -5.15405    0.32261
  1   320     -5.11419    0.28442
  1   321     -5.11400    0.28423



Forces in eV/Ang:
  0 O    -0.00000    0.00652    0.76430
  1 Mo    0.00000   -0.01979   -3.06553
  2 Mo    0.00000   -0.00303    2.34950
  3 O     2.47146    0.00072   -0.41053
  4 O    -2.47146    0.00072   -0.41053
  5 O     0.00000   -0.01662    2.32394
  6 O    -0.00000    0.00174   -3.03424
  7 Mo    0.00000   -0.17809   -0.17107
  8 Mo   -0.00000    0.05861   -0.20056
  9 O     2.62289    0.01923   -0.23295
 10 O    -2.62289    0.01923   -0.23295
 11 O     0.00000   -0.03486    2.20715
 12 O    -0.00000    0.03569    0.04382
 13 Mo    0.00000   -0.18752    0.01270
 14 Mo   -0.00000    0.01612   -0.03041
 15 O    -0.02580    0.01188    0.03694
 16 O     0.02580    0.01188    0.03694
 17 O     0.00000   -0.06148    0.51846
 18 O     0.00000    0.00283   -0.02098
 19 Mo    0.00000   -0.02693    0.14142
 20 Mo   -0.00000    0.02838   -1.44361
 21 O    -0.10343    0.17046    0.18227
 22 O     0.10343    0.17046    0.18227
 23 O     0.00000   -0.12270    0.07181
 24 O     0.00000   -0.00264    0.76026
 25 Mo    0.00000   -0.00699   -3.10099
 26 Mo    0.00000   -0.00174    2.36072
 27 O     2.47672   -0.00059   -0.41156
 28 O    -2.47672   -0.00059   -0.41156
 29 O    -0.00000    0.00692    2.30764
 30 O     0.00000   -0.01640   -3.01748
 31 Mo   -0.00000    0.25713   -0.08662
 32 Mo    0.00000   -0.01600   -0.02490
 33 O     2.61266   -0.02874   -0.25038
 34 O    -2.61266   -0.02874   -0.25038
 35 O    -0.00000    0.03058    2.21014
 36 O     0.00000   -0.04861    0.09671
 37 Mo   -0.00000    0.04037   -0.05542
 38 Mo    0.00000    0.00126   -0.00099
 39 O     0.00396   -0.00937    0.04969
 40 O    -0.00396   -0.00937    0.04969
 41 O     0.00000   -0.00566    0.71619
 42 O     0.00000   -0.01342   -0.05987
 43 Mo   -0.00000    0.09985   -0.24292
 44 Mo    0.00000   -0.04335   -1.21383
 45 O    -0.06683   -0.01337    0.62842
 46 O     0.06683   -0.01337    0.62842
 47 O     0.00000   -0.09217    0.13677
 48 O     0.00000   -0.00332    0.75237
 49 Mo   -0.00000    0.02050   -3.08679
 50 Mo   -0.00000    0.00489    2.34182
 51 O     2.47079   -0.00024   -0.41314
 52 O    -2.47079   -0.00024   -0.41314
 53 O    -0.00000    0.01659    2.31432
 54 O    -0.00000    0.00604   -3.00917
 55 Mo    0.00000   -0.03317    0.13059
 56 Mo    0.00000   -0.02281   -0.07985
 57 O     2.60258    0.02392   -0.26113
 58 O    -2.60258    0.02392   -0.26113
 59 O     0.00000   -0.07172    2.43504
 60 O     0.00000   -0.01050    0.05572
 61 Mo   -0.00000    0.14902    0.00588
 62 Mo    0.00000   -0.00177   -0.03168
 63 O     0.00901    0.00290    0.01874
 64 O    -0.00901    0.00290    0.01874
 65 O    -0.00000    0.10042   -0.19835
 66 O     0.00000   -0.00680    0.05227
 67 Mo    0.00000   -0.04045   -0.33954
 68 Mo    0.00000   -0.05586    0.27473
 69 O     0.19201   -0.07944    0.36369
 70 O    -0.19201   -0.07944    0.36369
 71 O    -0.00000    0.15757    0.10006
 72 N     0.00000   -2.18137    0.92908
 73 N    -0.00000    0.73491    0.01303
 74 O    -0.00000    1.21690   -2.11679

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.810570   26.162975    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.003479   27.290182    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.432192   24.920367    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:06:13  -1.93   +inf  -633.199999    3      1      
iter:   2  22:08:23  -2.55  -2.79  -633.496439    3      1      
iter:   3  22:10:32  -2.55  -2.23  -634.359789    3      1      
iter:   4  22:12:42  -2.90  -2.06  -633.095096    3      1      
iter:   5  22:14:51  -3.23  -3.07  -633.081118    3      1      
iter:   6  22:17:00  -3.38  -3.11  -633.071079    3      1      
iter:   7  22:19:10  -3.69  -3.03  -633.063141    3      1      
iter:   8  22:21:18  -3.81  -3.27  -633.063207    3      1      
iter:   9  22:23:27  -4.08  -3.53  -633.058820    3      1      
iter:  10  22:25:36  -4.25  -3.36  -633.072430    3      1      
iter:  11  22:27:45  -4.13  -3.22  -633.064064    3      1      
iter:  12  22:29:54  -4.57  -3.51  -633.059855    2      1      
iter:  13  22:32:03  -5.05  -3.94  -633.059150    2      1      
iter:  14  22:34:11  -5.28  -4.05  -633.058293    2      1      
iter:  15  22:36:20  -5.60  -4.15  -633.059214    2      1      
iter:  16  22:38:29  -5.79  -4.30  -633.058767    2      1      
iter:  17  22:40:38  -6.19  -4.46  -633.058985    2      1      
iter:  18  22:42:48  -6.48  -4.56  -633.058840    2      1      
iter:  19  22:44:56  -6.61  -4.61  -633.058888    2      1      
iter:  20  22:47:05  -6.65  -4.49  -633.058926    2      1      
iter:  21  22:49:14  -6.74  -4.59  -633.058446    2      1      
iter:  22  22:51:24  -7.20  -4.55  -633.058871    2      1      
iter:  23  22:53:31  -7.22  -4.76  -633.058881    2      1      
iter:  24  22:55:39  -7.06  -4.92  -633.058951    2      1      
iter:  25  22:57:46  -7.25  -4.84  -633.058754    2      1      
iter:  26  22:59:53  -7.51  -5.20  -633.058854    2      1      

Converged after 26 iterations.

Dipole moment: (-59.244309, -42.751180, -0.280471) |e|*Ang

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

Kinetic:       +207.953804
Potential:     -415.967303
External:        +0.000000
XC:            -437.351426
Entropy (-ST):   -1.303740
Local:          +12.957942
--------------------------
Free energy:   -633.710724
Extrapolated:  -633.058854

Fermi level: -5.12836

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.99838    0.04760
  0   319     -4.98822    0.04391
  0   320     -4.93857    0.02896
  0   321     -4.92065    0.02474

  1   318     -5.25456    0.34639
  1   319     -5.22515    0.32209
  1   320     -5.18908    0.28769
  1   321     -5.17569    0.27385



Forces in eV/Ang:
  0 O    -0.00000    0.00647    0.76696
  1 Mo    0.00000   -0.01972   -3.06848
  2 Mo    0.00000   -0.00302    2.34925
  3 O     2.47088    0.00079   -0.41030
  4 O    -2.47088    0.00079   -0.41030
  5 O     0.00000   -0.01651    2.32399
  6 O    -0.00000    0.00171   -3.03474
  7 Mo    0.00000   -0.17850   -0.17154
  8 Mo   -0.00000    0.05834   -0.19634
  9 O     2.62299    0.01926   -0.23365
 10 O    -2.62299    0.01926   -0.23365
 11 O     0.00000   -0.03446    2.20616
 12 O    -0.00000    0.03376    0.03729
 13 Mo    0.00000   -0.18595    0.00877
 14 Mo   -0.00000    0.01218   -0.02835
 15 O    -0.02631    0.01197    0.03669
 16 O     0.02631    0.01197    0.03669
 17 O     0.00000   -0.05524    0.53396
 18 O     0.00000    0.00299   -0.02452
 19 Mo    0.00000   -0.02216    0.14639
 20 Mo    0.00000    0.01313   -1.43950
 21 O    -0.10789    0.16773    0.18253
 22 O     0.10789    0.16773    0.18253
 23 O     0.00000   -0.11062    0.04386
 24 O     0.00000   -0.00263    0.76302
 25 Mo    0.00000   -0.00695   -3.10373
 26 Mo    0.00000   -0.00180    2.36048
 27 O     2.47596   -0.00069   -0.41136
 28 O    -2.47596   -0.00069   -0.41136
 29 O    -0.00000    0.00696    2.30735
 30 O     0.00000   -0.01659   -3.01763
 31 Mo   -0.00000    0.25764   -0.08789
 32 Mo    0.00000   -0.01531   -0.02109
 33 O     2.61238   -0.02911   -0.25100
 34 O    -2.61238   -0.02911   -0.25100
 35 O    -0.00000    0.03062    2.21163
 36 O     0.00000   -0.04771    0.08931
 37 Mo   -0.00000    0.04641   -0.05826
 38 Mo    0.00000    0.00208   -0.00656
 39 O     0.00166   -0.00805    0.04847
 40 O    -0.00166   -0.00805    0.04847
 41 O     0.00000    0.00274    0.66609
 42 O     0.00000   -0.01476   -0.05515
 43 Mo   -0.00000    0.09391   -0.19731
 44 Mo   -0.00000    0.07631   -0.76670
 45 O    -0.09310   -0.01154    0.59336
 46 O     0.09310   -0.01154    0.59336
 47 O     0.00000   -0.08516    0.11321
 48 O     0.00000   -0.00324    0.75502
 49 Mo   -0.00000    0.02024   -3.08956
 50 Mo   -0.00000    0.00481    2.34161
 51 O     2.47008   -0.00013   -0.41292
 52 O    -2.47008   -0.00013   -0.41292
 53 O    -0.00000    0.01652    2.31442
 54 O    -0.00000    0.00617   -3.00977
 55 Mo    0.00000   -0.03301    0.13020
 56 Mo    0.00000   -0.02276   -0.07508
 57 O     2.60235    0.02414   -0.26178
 58 O    -2.60235    0.02414   -0.26178
 59 O     0.00000   -0.07211    2.43436
 60 O     0.00000   -0.00745    0.04865
 61 Mo   -0.00000    0.13216    0.00714
 62 Mo    0.00000    0.00029   -0.03179
 63 O     0.00710    0.00224    0.01721
 64 O    -0.00710    0.00224    0.01721
 65 O    -0.00000    0.10356   -0.18334
 66 O     0.00000   -0.00621    0.05029
 67 Mo    0.00000   -0.02707   -0.27704
 68 Mo    0.00000   -0.07131    0.26161
 69 O     0.20076   -0.06542    0.29290
 70 O    -0.20076   -0.06542    0.29290
 71 O    -0.00000    0.13005    0.07451
 72 N     0.00000   -2.67757    1.65816
 73 N    -0.00000    0.84237    0.03699
 74 O    -0.00000    1.46012   -2.94091

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.790495   26.150941    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.004984   27.271020    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.456939   24.890847    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:04:43  -1.90   +inf  -633.353917    3      1      
iter:   2  23:06:52  -2.51  -2.92  -633.320161    4      1      
iter:   3  23:09:02  -2.67  -2.81  -634.287241    3      1      
iter:   4  23:11:10  -2.86  -2.05  -633.292241    3      1      
iter:   5  23:13:19  -3.17  -2.88  -633.265958    3      1      
iter:   6  23:15:28  -3.26  -2.91  -633.256024    3      1      
iter:   7  23:17:32  -3.74  -3.16  -633.248481    3      1      
iter:   8  23:19:42  -4.05  -3.47  -633.254833    3      1      
iter:   9  23:21:51  -4.09  -3.21  -633.244437    3      1      
iter:  10  23:24:00  -4.23  -3.07  -633.244514    3      1      
iter:  11  23:26:10  -4.21  -3.80  -633.242745    3      1      
iter:  12  23:28:19  -4.77  -3.72  -633.246195    3      1      
iter:  13  23:30:28  -5.06  -3.57  -633.241968    3      1      
iter:  14  23:32:37  -5.33  -4.00  -633.243765    2      1      
iter:  15  23:34:46  -5.55  -3.89  -633.242199    2      1      
iter:  16  23:36:55  -5.77  -4.18  -633.242380    2      1      
iter:  17  23:39:04  -5.90  -4.29  -633.242779    2      1      
iter:  18  23:41:13  -5.98  -4.41  -633.242217    2      1      
iter:  19  23:43:22  -6.37  -4.36  -633.242724    2      1      
iter:  20  23:45:32  -6.83  -4.59  -633.242580    2      1      
iter:  21  23:47:41  -6.96  -4.77  -633.242187    2      1      
iter:  22  23:49:50  -7.22  -4.50  -633.242435    2      1      
iter:  23  23:51:58  -7.41  -4.95  -633.242463    2      1      

Converged after 23 iterations.

Dipole moment: (-59.244118, -42.753014, -0.358543) |e|*Ang

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

Kinetic:       +208.365529
Potential:     -416.652651
External:        +0.000000
XC:            -437.273711
Entropy (-ST):   -1.286755
Local:          +12.961748
--------------------------
Free energy:   -633.885840
Extrapolated:  -633.242463

Fermi level: -5.20313

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.07328    0.04765
  0   319     -5.05629    0.04159
  0   320     -5.01306    0.02889
  0   321     -4.99683    0.02505

  1   318     -5.32599    0.34381
  1   319     -5.29969    0.32188
  1   320     -5.26663    0.29049
  1   321     -5.24008    0.26281



Forces in eV/Ang:
  0 O    -0.00000    0.00641    0.76999
  1 Mo    0.00000   -0.01971   -3.07095
  2 Mo    0.00000   -0.00305    2.34902
  3 O     2.47093    0.00086   -0.41000
  4 O    -2.47093    0.00086   -0.41000
  5 O     0.00000   -0.01649    2.32415
  6 O    -0.00000    0.00166   -3.03559
  7 Mo    0.00000   -0.17886   -0.17152
  8 Mo   -0.00000    0.05805   -0.19125
  9 O     2.62375    0.01928   -0.23414
 10 O    -2.62375    0.01928   -0.23414
 11 O     0.00000   -0.03395    2.20539
 12 O    -0.00000    0.03235    0.03109
 13 Mo    0.00000   -0.18427    0.00493
 14 Mo   -0.00000    0.00826   -0.02495
 15 O    -0.02650    0.01216    0.03712
 16 O     0.02650    0.01216    0.03712
 17 O     0.00000   -0.04797    0.55101
 18 O     0.00000    0.00266   -0.02919
 19 Mo    0.00000   -0.01689    0.15129
 20 Mo    0.00000   -0.00554   -1.43043
 21 O    -0.11266    0.16419    0.18523
 22 O     0.11266    0.16419    0.18523
 23 O     0.00000   -0.09608    0.01298
 24 O     0.00000   -0.00259    0.76599
 25 Mo    0.00000   -0.00685   -3.10601
 26 Mo    0.00000   -0.00184    2.36027
 27 O     2.47584   -0.00078   -0.41110
 28 O    -2.47584   -0.00078   -0.41110
 29 O    -0.00000    0.00702    2.30717
 30 O     0.00000   -0.01680   -3.01805
 31 Mo   -0.00000    0.25807   -0.08842
 32 Mo    0.00000   -0.01450   -0.01593
 33 O     2.61284   -0.02959   -0.25154
 34 O    -2.61284   -0.02959   -0.25154
 35 O    -0.00000    0.03065    2.21361
 36 O     0.00000   -0.04666    0.08147
 37 Mo   -0.00000    0.05193   -0.06073
 38 Mo    0.00000    0.00309   -0.01019
 39 O    -0.00086   -0.00703    0.04769
 40 O     0.00086   -0.00703    0.04769
 41 O    -0.00000    0.01107    0.60775
 42 O     0.00000   -0.01600   -0.04986
 43 Mo   -0.00000    0.08626   -0.14456
 44 Mo   -0.00000    0.25026   -0.20579
 45 O    -0.12150   -0.01353    0.55230
 46 O     0.12150   -0.01353    0.55230
 47 O     0.00000   -0.07701    0.08558
 48 O     0.00000   -0.00312    0.75800
 49 Mo   -0.00000    0.01989   -3.09186
 50 Mo   -0.00000    0.00472    2.34139
 51 O     2.47001   -0.00001   -0.41261
 52 O    -2.47001   -0.00001   -0.41261
 53 O    -0.00000    0.01655    2.31477
 54 O    -0.00000    0.00627   -3.01066
 55 Mo    0.00000   -0.03273    0.13039
 56 Mo    0.00000   -0.02266   -0.06969
 57 O     2.60287    0.02441   -0.26236
 58 O    -2.60287    0.02441   -0.26236
 59 O     0.00000   -0.07259    2.43417
 60 O     0.00000   -0.00496    0.04213
 61 Mo   -0.00000    0.11436    0.01040
 62 Mo    0.00000    0.00203   -0.03029
 63 O     0.00545    0.00193    0.01577
 64 O    -0.00545    0.00193    0.01577
 65 O    -0.00000    0.10699   -0.16805
 66 O     0.00000   -0.00491    0.04746
 67 Mo    0.00000   -0.01009   -0.20402
 68 Mo    0.00000   -0.09123    0.25028
 69 O     0.21158   -0.04583    0.21078
 70 O    -0.21158   -0.04583    0.21078
 71 O    -0.00000    0.09738    0.04479
 72 N     0.00000   -3.13769    2.47080
 73 N    -0.00000    0.85089   -0.02305
 74 O    -0.00000    1.75463   -4.00451

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.770402   26.140215    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.006000   27.252353    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.482046   24.860126    ( 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  23:56:47  -1.92   +inf  -633.552869    3      1      
iter:   2  23:58:57  -2.51  -3.02  -633.526886    3      1      
iter:   3  00:01:07  -2.69  -2.95  -634.116256    3      1      
iter:   4  00:03:16  -2.91  -2.16  -633.503655    3      1      
iter:   5  00:05:26  -3.08  -2.99  -633.520385    3      1      
iter:   6  00:07:34  -3.35  -2.86  -633.481380    3      1      
iter:   7  00:09:44  -3.78  -3.41  -633.480464    3      1      
iter:   8  00:11:52  -4.09  -3.45  -633.482817    3      1      
iter:   9  00:14:01  -3.77  -3.34  -633.490801    2      1      
iter:  10  00:16:10  -4.14  -2.85  -633.478976    2      1      
iter:  11  00:18:20  -4.55  -3.58  -633.476836    3      1      
iter:  12  00:20:28  -4.86  -3.78  -633.474634    3      1      
iter:  13  00:22:37  -5.41  -3.88  -633.475584    3      1      
iter:  14  00:24:46  -5.66  -4.08  -633.475449    2      1      
iter:  15  00:26:55  -5.62  -4.25  -633.474733    2      1      
iter:  16  00:29:04  -5.92  -4.10  -633.475748    2      1      
iter:  17  00:31:13  -6.23  -4.22  -633.475447    2      1      
iter:  18  00:33:23  -6.26  -4.44  -633.474990    2      1      
iter:  19  00:35:32  -6.69  -4.61  -633.475329    2      1      
iter:  20  00:37:41  -7.05  -4.64  -633.475120    2      1      
iter:  21  00:39:50  -7.51  -4.87  -633.475116    2      1      

Converged after 21 iterations.

Dipole moment: (-59.243738, -42.754445, -0.425931) |e|*Ang

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

Kinetic:       +208.983777
Potential:     -417.545576
External:        +0.000000
XC:            -437.245831
Entropy (-ST):   -1.271768
Local:          +12.968398
--------------------------
Free energy:   -634.111000
Extrapolated:  -633.475116

Fermi level: -5.26777

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.13820    0.04775
  0   319     -5.11412    0.03934
  0   320     -5.07758    0.02887
  0   321     -5.06306    0.02541

  1   318     -5.38824    0.34194
  1   319     -5.36409    0.32168
  1   320     -5.33354    0.29278
  1   321     -5.29638    0.25381



Forces in eV/Ang:
  0 O    -0.00000    0.00638    0.77199
  1 Mo    0.00000   -0.01977   -3.07407
  2 Mo    0.00000   -0.00310    2.34877
  3 O     2.47110    0.00094   -0.40977
  4 O    -2.47110    0.00094   -0.40977
  5 O     0.00000   -0.01648    2.32441
  6 O     0.00000    0.00160   -3.03533
  7 Mo    0.00000   -0.17921   -0.17111
  8 Mo   -0.00000    0.05760   -0.18566
  9 O     2.62401    0.01927   -0.23394
 10 O    -2.62401    0.01927   -0.23394
 11 O     0.00000   -0.03351    2.20445
 12 O    -0.00000    0.03141    0.02574
 13 Mo    0.00000   -0.18277   -0.00053
 14 Mo    0.00000    0.00493   -0.02282
 15 O    -0.02631    0.01251    0.03655
 16 O     0.02631    0.01251    0.03655
 17 O     0.00000   -0.04038    0.56534
 18 O     0.00000    0.00183   -0.03472
 19 Mo    0.00000   -0.01133    0.15240
 20 Mo    0.00000   -0.02431   -1.41809
 21 O    -0.11671    0.16092    0.18933
 22 O     0.11671    0.16092    0.18933
 23 O     0.00000   -0.08032   -0.01372
 24 O     0.00000   -0.00257    0.76780
 25 Mo    0.00000   -0.00668   -3.10893
 26 Mo    0.00000   -0.00190    2.35999
 27 O     2.47586   -0.00084   -0.41092
 28 O    -2.47586   -0.00084   -0.41092
 29 O    -0.00000    0.00701    2.30715
 30 O     0.00000   -0.01705   -3.01731
 31 Mo   -0.00000    0.25846   -0.08831
 32 Mo    0.00000   -0.01368   -0.00966
 33 O     2.61288   -0.03010   -0.25145
 34 O    -2.61288   -0.03010   -0.25145
 35 O    -0.00000    0.03074    2.21491
 36 O     0.00000   -0.04562    0.07390
 37 Mo   -0.00000    0.05602   -0.06587
 38 Mo    0.00000    0.00412   -0.01439
 39 O    -0.00325   -0.00639    0.04612
 40 O     0.00325   -0.00639    0.04612
 41 O    -0.00000    0.01653    0.54738
 42 O     0.00000   -0.01719   -0.04488
 43 Mo   -0.00000    0.07671   -0.09272
 44 Mo   -0.00000    0.46999    0.35213
 45 O    -0.15108   -0.01930    0.51344
 46 O     0.15108   -0.01930    0.51344
 47 O     0.00000   -0.07177    0.06252
 48 O     0.00000   -0.00298    0.75991
 49 Mo   -0.00000    0.01948   -3.09481
 50 Mo   -0.00000    0.00464    2.34114
 51 O     2.47008    0.00009   -0.41239
 52 O    -2.47008    0.00009   -0.41239
 53 O    -0.00000    0.01664    2.31533
 54 O    -0.00000    0.00637   -3.01046
 55 Mo    0.00000   -0.03236    0.13107
 56 Mo    0.00000   -0.02240   -0.06412
 57 O     2.60301    0.02471   -0.26232
 58 O    -2.60301    0.02471   -0.26232
 59 O     0.00000   -0.07308    2.43366
 60 O     0.00000   -0.00320    0.03651
 61 Mo   -0.00000    0.09831    0.01253
 62 Mo    0.00000    0.00319   -0.02937
 63 O     0.00414    0.00184    0.01319
 64 O    -0.00414    0.00184    0.01319
 65 O    -0.00000    0.11078   -0.15676
 66 O     0.00000   -0.00314    0.04344
 67 Mo   -0.00000    0.00914   -0.13275
 68 Mo    0.00000   -0.11495    0.24181
 69 O     0.22151   -0.02119    0.12891
 70 O    -0.22151   -0.02119    0.12891
 71 O    -0.00000    0.06481    0.01780
 72 N     0.00000   -3.57455    3.18359
 73 N    -0.00000    0.88895   -0.04613
 74 O    -0.00000    1.97969   -4.99982

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.750720   26.129542    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.006975   27.233957    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.506637   24.829495    ( 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  00:48:20  -1.99   +inf  -633.789118    3      1      
iter:   2  00:50:30  -2.57  -2.87  -633.887848    3      1      
iter:   3  00:52:39  -2.78  -2.54  -633.997160    3      1      
iter:   4  00:54:49  -2.98  -2.35  -633.786020    3      1      
iter:   5  00:56:59  -3.18  -2.74  -633.743845    3      1      
iter:   6  00:59:08  -3.36  -3.31  -633.734047    3      1      
iter:   7  01:01:17  -3.53  -3.31  -633.735054    3      1      
iter:   8  01:03:26  -4.00  -3.50  -633.733815    3      1      
iter:   9  01:05:35  -4.13  -3.57  -633.731167    3      1      
iter:  10  01:07:44  -4.33  -3.37  -633.735183    3      1      
iter:  11  01:09:49  -4.56  -3.53  -633.730734    3      1      
iter:  12  01:11:59  -4.88  -3.75  -633.731431    3      1      
iter:  13  01:14:08  -5.38  -4.08  -633.731223    2      1      
iter:  14  01:16:18  -5.69  -4.13  -633.731154    2      1      
iter:  15  01:18:27  -5.82  -4.21  -633.731760    2      1      
iter:  16  01:20:37  -5.98  -4.22  -633.731296    2      1      
iter:  17  01:22:47  -6.27  -4.40  -633.731791    2      1      
iter:  18  01:24:56  -6.48  -4.26  -633.731512    2      1      
iter:  19  01:27:05  -6.43  -4.51  -633.731361    2      1      
iter:  20  01:29:14  -6.91  -4.63  -633.731457    2      1      
iter:  21  01:31:23  -7.06  -4.69  -633.731240    2      1      
iter:  22  01:33:32  -7.13  -4.65  -633.731465    2      1      
iter:  23  01:35:40  -7.23  -4.85  -633.731312    2      1      
iter:  24  01:37:47  -7.41  -4.95  -633.731390    2      1      

Converged after 24 iterations.

Dipole moment: (-59.243236, -42.755455, -0.479000) |e|*Ang

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

Kinetic:       +209.752376
Potential:     -418.559101
External:        +0.000000
XC:            -437.267553
Entropy (-ST):   -1.261811
Local:          +12.973793
--------------------------
Free energy:   -634.362295
Extrapolated:  -633.731390

Fermi level: -5.31858

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.18879    0.04767
  0   319     -5.15887    0.03742
  0   320     -5.12845    0.02888
  0   321     -5.11614    0.02593

  1   318     -5.43773    0.34090
  1   319     -5.41474    0.32153
  1   320     -5.38644    0.29486
  1   321     -5.34136    0.24743



Forces in eV/Ang:
  0 O    -0.00000    0.00640    0.77515
  1 Mo    0.00000   -0.01989   -3.07605
  2 Mo    0.00000   -0.00314    2.34885
  3 O     2.47014    0.00101   -0.40975
  4 O    -2.47014    0.00101   -0.40975
  5 O     0.00000   -0.01646    2.32308
  6 O     0.00000    0.00158   -3.03674
  7 Mo    0.00000   -0.17944   -0.17251
  8 Mo   -0.00000    0.05715   -0.18316
  9 O     2.62443    0.01921   -0.23455
 10 O    -2.62443    0.01921   -0.23455
 11 O     0.00000   -0.03311    2.20415
 12 O    -0.00000    0.03081    0.02208
 13 Mo    0.00000   -0.18152   -0.00447
 14 Mo    0.00000    0.00276   -0.01986
 15 O    -0.02500    0.01286    0.03693
 16 O     0.02500    0.01286    0.03693
 17 O     0.00000   -0.03337    0.58030
 18 O     0.00000    0.00070   -0.03814
 19 Mo    0.00000   -0.00698    0.14600
 20 Mo    0.00000   -0.04045   -1.41089
 21 O    -0.12071    0.15860    0.18934
 22 O     0.12071    0.15860    0.18934
 23 O     0.00000   -0.06571   -0.03742
 24 O     0.00000   -0.00257    0.77074
 25 Mo    0.00000   -0.00647   -3.11075
 26 Mo    0.00000   -0.00195    2.36003
 27 O     2.47477   -0.00085   -0.41096
 28 O    -2.47477   -0.00085   -0.41096
 29 O    -0.00000    0.00696    2.30579
 30 O     0.00000   -0.01713   -3.01830
 31 Mo   -0.00000    0.25862   -0.08993
 32 Mo    0.00000   -0.01297   -0.00591
 33 O     2.61319   -0.03051   -0.25229
 34 O    -2.61319   -0.03051   -0.25229
 35 O    -0.00000    0.03086    2.21580
 36 O     0.00000   -0.04465    0.06764
 37 Mo   -0.00000    0.05799   -0.07139
 38 Mo    0.00000    0.00532   -0.01589
 39 O    -0.00444   -0.00602    0.04575
 40 O     0.00444   -0.00602    0.04575
 41 O    -0.00000    0.01912    0.49360
 42 O     0.00000   -0.01787   -0.04061
 43 Mo   -0.00000    0.06796   -0.05247
 44 Mo   -0.00000    0.68559    0.77339
 45 O    -0.18237   -0.02267    0.47859
 46 O     0.18237   -0.02267    0.47859
 47 O     0.00000   -0.06991    0.04360
 48 O     0.00000   -0.00288    0.76299
 49 Mo   -0.00000    0.01912   -3.09663
 50 Mo   -0.00000    0.00456    2.34123
 51 O     2.46906    0.00015   -0.41241
 52 O    -2.46906    0.00015   -0.41241
 53 O    -0.00000    0.01672    2.31435
 54 O    -0.00000    0.00628   -3.01184
 55 Mo    0.00000   -0.03188    0.12974
 56 Mo    0.00000   -0.02206   -0.06187
 57 O     2.60342    0.02499   -0.26319
 58 O    -2.60342    0.02499   -0.26319
 59 O     0.00000   -0.07354    2.43349
 60 O     0.00000   -0.00214    0.03294
 61 Mo   -0.00000    0.08596    0.01586
 62 Mo    0.00000    0.00320   -0.02651
 63 O     0.00389    0.00184    0.01222
 64 O    -0.00389    0.00184    0.01222
 65 O    -0.00000    0.11419   -0.14423
 66 O     0.00000   -0.00138    0.04054
 67 Mo   -0.00000    0.02801   -0.07794
 68 Mo    0.00000   -0.13570    0.22095
 69 O     0.23145    0.00207    0.04196
 70 O    -0.23145    0.00207    0.04196
 71 O    -0.00000    0.03735   -0.00812
 72 N     0.00000   -3.86814    3.83010
 73 N    -0.00000    0.89311   -0.11117
 74 O    -0.00000    1.94959   -5.74543

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.724734   26.121596    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.010345   27.216729    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.532030   24.798589    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:42:36  -1.96   +inf  -634.108203    3      1      
iter:   2  01:44:46  -2.48  -2.76  -634.731383    3      1      
iter:   3  01:46:55  -2.76  -2.20  -634.099446    3      1      
iter:   4  01:49:05  -2.98  -2.70  -634.085242    3      1      
iter:   5  01:51:14  -3.18  -2.84  -634.056270    3      1      
iter:   6  01:53:24  -3.36  -3.23  -634.048187    3      1      
iter:   7  01:55:33  -3.39  -3.20  -634.047940    3      1      
iter:   8  01:57:42  -3.91  -3.54  -634.045164    3      1      
iter:   9  01:59:51  -4.00  -3.27  -634.049078    3      1      
iter:  10  02:02:00  -4.31  -3.49  -634.044630    3      1      
iter:  11  02:04:09  -4.71  -3.58  -634.044624    2      1      
iter:  12  02:06:18  -4.99  -3.87  -634.044832    3      1      
iter:  13  02:08:28  -5.40  -4.04  -634.044834    2      1      
iter:  14  02:10:37  -5.58  -4.18  -634.045113    2      1      
iter:  15  02:12:46  -5.79  -4.33  -634.044637    2      1      
iter:  16  02:14:56  -5.98  -4.18  -634.045678    2      1      
iter:  17  02:17:05  -6.25  -4.04  -634.044816    2      1      
iter:  18  02:19:14  -6.36  -4.42  -634.044952    2      1      
iter:  19  02:21:23  -6.56  -4.69  -634.044869    2      1      
iter:  20  02:23:32  -6.83  -4.52  -634.044876    2      1      
iter:  21  02:25:41  -7.10  -4.77  -634.044989    2      1      
iter:  22  02:27:49  -7.47  -5.07  -634.044907    2      1      

Converged after 22 iterations.

Dipole moment: (-59.242810, -42.756836, -0.530148) |e|*Ang

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

Kinetic:       +210.084514
Potential:     -419.235826
External:        +0.000000
XC:            -437.244157
Entropy (-ST):   -1.256281
Local:          +12.978702
--------------------------
Free energy:   -634.673048
Extrapolated:  -634.044907

Fermi level: -5.36736

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.23795    0.04781
  0   319     -5.20192    0.03567
  0   320     -5.17738    0.02892
  0   321     -5.16785    0.02660

  1   318     -5.48538    0.34000
  1   319     -5.46353    0.32154
  1   320     -5.43667    0.29630
  1   321     -5.38579    0.24265



Forces in eV/Ang:
  0 O    -0.00000    0.00642    0.77709
  1 Mo    0.00000   -0.02000   -3.07785
  2 Mo    0.00000   -0.00318    2.34914
  3 O     2.47064    0.00108   -0.40939
  4 O    -2.47064    0.00108   -0.40939
  5 O     0.00000   -0.01651    2.32283
  6 O     0.00000    0.00153   -3.03650
  7 Mo    0.00000   -0.17963   -0.17202
  8 Mo   -0.00000    0.05667   -0.17922
  9 O     2.62452    0.01915   -0.23422
 10 O    -2.62452    0.01915   -0.23422
 11 O     0.00000   -0.03277    2.20361
 12 O    -0.00000    0.03088    0.01969
 13 Mo    0.00000   -0.18034   -0.01049
 14 Mo    0.00000    0.00124   -0.01886
 15 O    -0.02391    0.01318    0.03646
 16 O     0.02391    0.01318    0.03646
 17 O     0.00000   -0.02626    0.59154
 18 O     0.00000   -0.00056   -0.04279
 19 Mo    0.00000   -0.00210    0.14524
 20 Mo    0.00000   -0.05936   -1.39136
 21 O    -0.12435    0.15602    0.19453
 22 O     0.12435    0.15602    0.19453
 23 O     0.00000   -0.05183   -0.05690
 24 O     0.00000   -0.00257    0.77241
 25 Mo    0.00000   -0.00628   -3.11242
 26 Mo    0.00000   -0.00200    2.36019
 27 O     2.47517   -0.00084   -0.41065
 28 O    -2.47517   -0.00084   -0.41065
 29 O    -0.00000    0.00691    2.30549
 30 O     0.00000   -0.01731   -3.01756
 31 Mo   -0.00000    0.25874   -0.08939
 32 Mo    0.00000   -0.01231   -0.00040
 33 O     2.61330   -0.03087   -0.25216
 34 O    -2.61330   -0.03087   -0.25216
 35 O    -0.00000    0.03092    2.21659
 36 O     0.00000   -0.04379    0.06214
 37 Mo   -0.00000    0.05837   -0.07957
 38 Mo    0.00000    0.00632   -0.01823
 39 O    -0.00598   -0.00585    0.04464
 40 O     0.00598   -0.00585    0.04464
 41 O    -0.00000    0.02002    0.43908
 42 O     0.00000   -0.01872   -0.03690
 43 Mo   -0.00000    0.05831   -0.01249
 44 Mo   -0.00000    0.94302    1.20403
 45 O    -0.21568   -0.02635    0.44926
 46 O     0.21568   -0.02635    0.44926
 47 O     0.00000   -0.06776    0.02675
 48 O     0.00000   -0.00276    0.76485
 49 Mo   -0.00000    0.01880   -3.09831
 50 Mo   -0.00000    0.00447    2.34147
 51 O     2.46949    0.00018   -0.41205
 52 O    -2.46949    0.00018   -0.41205
 53 O    -0.00000    0.01683    2.31453
 54 O    -0.00000    0.00630   -3.01155
 55 Mo    0.00000   -0.03144    0.13037
 56 Mo    0.00000   -0.02171   -0.05846
 57 O     2.60362    0.02523   -0.26310
 58 O    -2.60362    0.02523   -0.26310
 59 O     0.00000   -0.07392    2.43350
 60 O     0.00000   -0.00183    0.03057
 61 Mo   -0.00000    0.07550    0.01699
 62 Mo    0.00000    0.00301   -0.02518
 63 O     0.00318    0.00195    0.01008
 64 O    -0.00318    0.00195    0.01008
 65 O    -0.00000    0.11780   -0.13820
 66 O     0.00000    0.00123    0.03611
 67 Mo   -0.00000    0.04374   -0.01862
 68 Mo    0.00000   -0.16028    0.21765
 69 O     0.23708    0.02760   -0.03746
 70 O    -0.23708    0.02760   -0.03746
 71 O    -0.00000    0.01091   -0.03062
 72 N     0.00000   -3.92123    4.53350
 73 N    -0.00000    0.66137   -0.33667
 74 O    -0.00000    1.93014   -6.38524

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.697098   26.114447    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.013141   27.199422    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.557631   24.767855    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:35:10  -1.99   +inf  -634.427687    4      1      
iter:   2  02:37:15  -2.53  -2.80  -634.764655    4      1      
iter:   3  02:39:24  -2.83  -2.32  -634.428521    3      1      
iter:   4  02:41:33  -3.07  -2.67  -634.398182    3      1      
iter:   5  02:43:43  -3.22  -3.07  -634.385067    3      1      
iter:   6  02:45:51  -3.30  -3.41  -634.376750    3      1      
iter:   7  02:48:01  -3.39  -3.33  -634.378368    2      1      
iter:   8  02:50:09  -3.92  -3.52  -634.375076    2      1      
iter:   9  02:52:18  -4.14  -3.41  -634.376642    3      1      
iter:  10  02:54:27  -4.35  -3.76  -634.375040    3      1      
iter:  11  02:56:36  -4.78  -3.68  -634.375138    3      1      
iter:  12  02:58:46  -5.11  -3.88  -634.375109    3      1      
iter:  13  03:00:55  -5.37  -4.10  -634.375186    2      1      
iter:  14  03:03:04  -5.67  -4.32  -634.375269    2      1      
iter:  15  03:05:13  -5.87  -4.43  -634.375189    2      1      
iter:  16  03:07:20  -6.03  -4.46  -634.376149    2      1      
iter:  17  03:09:27  -6.29  -3.99  -634.374930    2      1      
iter:  18  03:11:35  -6.46  -4.23  -634.375216    2      1      
iter:  19  03:13:44  -6.66  -4.54  -634.375169    2      1      
iter:  20  03:15:53  -7.01  -4.62  -634.375081    2      1      
iter:  21  03:18:02  -6.95  -4.58  -634.375192    2      1      
iter:  22  03:20:11  -7.13  -4.87  -634.375134    2      1      
iter:  23  03:22:20  -7.09  -4.79  -634.375371    2      1      
iter:  24  03:24:27  -7.56  -4.70  -634.375266    2      1      

Converged after 24 iterations.

Dipole moment: (-59.242457, -42.758782, -0.565031) |e|*Ang

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

Kinetic:       +210.481050
Potential:     -419.949444
External:        +0.000000
XC:            -437.258843
Entropy (-ST):   -1.253451
Local:          +12.978697
--------------------------
Free energy:   -635.001991
Extrapolated:  -634.375266

Fermi level: -5.40109

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.27145    0.04773
  0   319     -5.23064    0.03420
  0   320     -5.21121    0.02894
  0   321     -5.20509    0.02744

  1   318     -5.51849    0.33949
  1   319     -5.49707    0.32137
  1   320     -5.47189    0.29776
  1   321     -5.41690    0.23975



Forces in eV/Ang:
  0 O    -0.00000    0.00647    0.77904
  1 Mo    0.00000   -0.02007   -3.08031
  2 Mo    0.00000   -0.00323    2.34823
  3 O     2.46978    0.00113   -0.40969
  4 O    -2.46978    0.00113   -0.40969
  5 O     0.00000   -0.01650    2.32195
  6 O     0.00000    0.00149   -3.03757
  7 Mo    0.00000   -0.17984   -0.17320
  8 Mo   -0.00000    0.05620   -0.17809
  9 O     2.62461    0.01913   -0.23453
 10 O    -2.62461    0.01913   -0.23453
 11 O     0.00000   -0.03251    2.20326
 12 O    -0.00000    0.03128    0.01859
 13 Mo    0.00000   -0.17947   -0.01537
 14 Mo    0.00000    0.00025   -0.01694
 15 O    -0.02232    0.01347    0.03644
 16 O     0.02232    0.01347    0.03644
 17 O     0.00000   -0.02074    0.60276
 18 O     0.00000   -0.00171   -0.04498
 19 Mo    0.00000    0.00245    0.13758
 20 Mo    0.00000   -0.07722   -1.38391
 21 O    -0.12689    0.15455    0.19554
 22 O     0.12689    0.15455    0.19554
 23 O     0.00000   -0.04137   -0.07283
 24 O     0.00000   -0.00256    0.77413
 25 Mo    0.00000   -0.00618   -3.11482
 26 Mo    0.00000   -0.00207    2.35909
 27 O     2.47425   -0.00082   -0.41100
 28 O    -2.47425   -0.00082   -0.41100
 29 O    -0.00000    0.00686    2.30459
 30 O     0.00000   -0.01737   -3.01821
 31 Mo   -0.00000    0.25884   -0.09050
 32 Mo    0.00000   -0.01176    0.00245
 33 O     2.61353   -0.03113   -0.25273
 34 O    -2.61353   -0.03113   -0.25273
 35 O    -0.00000    0.03102    2.21739
 36 O     0.00000   -0.04298    0.05818
 37 Mo   -0.00000    0.05697   -0.08712
 38 Mo    0.00000    0.00737   -0.01897
 39 O    -0.00693   -0.00570    0.04442
 40 O     0.00693   -0.00570    0.04442
 41 O    -0.00000    0.02148    0.39394
 42 O     0.00000   -0.01909   -0.03289
 43 Mo   -0.00000    0.04988    0.01091
 44 Mo   -0.00000    1.16379    1.46354
 45 O    -0.24504   -0.02892    0.42367
 46 O     0.24504   -0.02892    0.42367
 47 O     0.00000   -0.06710    0.01140
 48 O     0.00000   -0.00270    0.76677
 49 Mo   -0.00000    0.01858   -3.10077
 50 Mo   -0.00000    0.00443    2.34053
 51 O     2.46860    0.00020   -0.41237
 52 O    -2.46860    0.00020   -0.41237
 53 O    -0.00000    0.01686    2.31395
 54 O    -0.00000    0.00622   -3.01256
 55 Mo    0.00000   -0.03102    0.12931
 56 Mo    0.00000   -0.02138   -0.05763
 57 O     2.60400    0.02539   -0.26371
 58 O    -2.60400    0.02539   -0.26371
 59 O     0.00000   -0.07418    2.43374
 60 O     0.00000   -0.00197    0.02959
 61 Mo   -0.00000    0.06778    0.01936
 62 Mo    0.00000    0.00237   -0.02330
 63 O     0.00313    0.00197    0.00927
 64 O    -0.00313    0.00197    0.00927
 65 O    -0.00000    0.12174   -0.13145
 66 O     0.00000    0.00338    0.03387
 67 Mo   -0.00000    0.05632    0.01766
 68 Mo    0.00000   -0.17962    0.20151
 69 O     0.24941    0.05301   -0.12040
 70 O    -0.24941    0.05301   -0.12040
 71 O     0.00000   -0.00899   -0.05170
 72 N     0.00000   -3.77330    4.85877
 73 N    -0.00000    0.50025   -0.57250
 74 O    -0.00000    1.75514   -6.58806

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.668070   26.106520    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.016594   27.181710    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.583353   24.737601    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:33:13  -2.02   +inf  -634.789651    3      1      
iter:   2  03:35:22  -2.37  -2.60  -636.672085    3      1      
iter:   3  03:37:31  -2.74  -1.96  -634.710336    3      1      
iter:   4  03:39:41  -3.10  -3.13  -634.708383    3      1      
iter:   5  03:41:49  -3.21  -3.29  -634.704584    3      1      
iter:   6  03:43:59  -3.34  -3.03  -634.699669    3      1      
iter:   7  03:46:07  -3.51  -3.38  -634.697654    3      1      
iter:   8  03:48:17  -3.88  -3.56  -634.694863    2      1      
iter:   9  03:50:25  -4.21  -3.47  -634.703870    3      1      
iter:  10  03:52:33  -4.57  -3.23  -634.695808    3      1      
iter:  11  03:54:39  -4.46  -3.87  -634.694626    3      1      
iter:  12  03:56:48  -4.83  -3.74  -634.694782    3      1      
iter:  13  03:58:57  -5.30  -3.92  -634.695059    3      1      
iter:  14  04:01:06  -5.44  -4.26  -634.694537    2      1      
iter:  15  04:03:15  -5.70  -4.09  -634.695366    2      1      
iter:  16  04:05:25  -6.13  -4.17  -634.695056    2      1      
iter:  17  04:07:34  -6.31  -4.44  -634.695018    2      1      
iter:  18  04:09:44  -6.32  -4.60  -634.695133    2      1      
iter:  19  04:11:52  -6.46  -4.47  -634.694907    2      1      
iter:  20  04:14:02  -6.84  -4.59  -634.694952    2      1      
iter:  21  04:16:10  -7.14  -4.84  -634.694907    2      1      
iter:  22  04:18:13  -7.36  -4.83  -634.695065    2      1      
iter:  23  04:20:20  -7.55  -4.86  -634.694992    2      1      

Converged after 23 iterations.

Dipole moment: (-59.242238, -42.760850, -0.587755) |e|*Ang

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

Kinetic:       +210.547386
Potential:     -420.338427
External:        +0.000000
XC:            -437.251314
Entropy (-ST):   -1.252190
Local:          +12.973458
--------------------------
Free energy:   -635.321087
Extrapolated:  -634.694992

Fermi level: -5.42274

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.29326    0.04779
  0   319     -5.24818    0.03302
  0   320     -5.23290    0.02895
  0   321     -5.23020    0.02828

  1   318     -5.53955    0.33903
  1   319     -5.51871    0.32137
  1   320     -5.49428    0.29849
  1   321     -5.43869    0.23991



Forces in eV/Ang:
  0 O    -0.00000    0.00651    0.78033
  1 Mo    0.00000   -0.02005   -3.08121
  2 Mo    0.00000   -0.00326    2.34836
  3 O     2.46998    0.00119   -0.40952
  4 O    -2.46998    0.00119   -0.40952
  5 O     0.00000   -0.01654    2.32167
  6 O     0.00000    0.00143   -3.03746
  7 Mo    0.00000   -0.17993   -0.17317
  8 Mo   -0.00000    0.05579   -0.17635
  9 O     2.62450    0.01912   -0.23438
 10 O    -2.62450    0.01912   -0.23438
 11 O     0.00000   -0.03230    2.20221
 12 O    -0.00000    0.03206    0.01792
 13 Mo    0.00000   -0.17875   -0.02084
 14 Mo    0.00000   -0.00052   -0.01607
 15 O    -0.02119    0.01362    0.03608
 16 O     0.02119    0.01362    0.03608
 17 O     0.00000   -0.01628    0.60987
 18 O     0.00000   -0.00246   -0.04773
 19 Mo   -0.00000    0.00685    0.13434
 20 Mo    0.00000   -0.09416   -1.36967
 21 O    -0.12848    0.15285    0.19914
 22 O     0.12848    0.15285    0.19914
 23 O     0.00000   -0.03283   -0.08190
 24 O     0.00000   -0.00255    0.77526
 25 Mo    0.00000   -0.00620   -3.11567
 26 Mo    0.00000   -0.00213    2.35906
 27 O     2.47441   -0.00081   -0.41087
 28 O    -2.47441   -0.00081   -0.41087
 29 O    -0.00000    0.00683    2.30439
 30 O     0.00000   -0.01749   -3.01766
 31 Mo   -0.00000    0.25888   -0.09032
 32 Mo    0.00000   -0.01128    0.00575
 33 O     2.61366   -0.03134   -0.25280
 34 O    -2.61366   -0.03134   -0.25280
 35 O    -0.00000    0.03104    2.21739
 36 O     0.00000   -0.04238    0.05499
 37 Mo   -0.00000    0.05444   -0.09437
 38 Mo    0.00000    0.00791   -0.01960
 39 O    -0.00790   -0.00564    0.04367
 40 O     0.00790   -0.00564    0.04367
 41 O    -0.00000    0.02260    0.35305
 42 O     0.00000   -0.01987   -0.03076
 43 Mo   -0.00000    0.04277    0.02889
 44 Mo   -0.00000    1.35856    1.59592
 45 O    -0.26873   -0.03411    0.40745
 46 O     0.26873   -0.03411    0.40745
 47 O     0.00000   -0.06784    0.00355
 48 O     0.00000   -0.00263    0.76808
 49 Mo   -0.00000    0.01842   -3.10169
 50 Mo   -0.00000    0.00439    2.34060
 51 O     2.46878    0.00022   -0.41221
 52 O    -2.46878    0.00022   -0.41221
 53 O    -0.00000    0.01689    2.31391
 54 O    -0.00000    0.00624   -3.01241
 55 Mo    0.00000   -0.03072    0.12933
 56 Mo    0.00000   -0.02116   -0.05620
 57 O     2.60423    0.02552   -0.26381
 58 O    -2.60423    0.02552   -0.26381
 59 O     0.00000   -0.07436    2.43351
 60 O     0.00000   -0.00235    0.02874
 61 Mo   -0.00000    0.06202    0.02077
 62 Mo    0.00000    0.00222   -0.02219
 63 O     0.00255    0.00211    0.00769
 64 O    -0.00255    0.00211    0.00769
 65 O    -0.00000    0.12607   -0.12961
 66 O     0.00000    0.00610    0.03004
 67 Mo   -0.00000    0.06596    0.04760
 68 Mo    0.00000   -0.19919    0.19826
 69 O     0.26478    0.08094   -0.18887
 70 O    -0.26478    0.08094   -0.18887
 71 O     0.00000   -0.02430   -0.06418
 72 N     0.00000   -3.40320    5.26395
 73 N    -0.00000    0.26761   -0.92649
 74 O    -0.00000    1.49276   -6.48764

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.636099   26.100849    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.021190   27.164821    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.610102   24.707861    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:27:20  -2.02   +inf  -635.094010    3      1      
iter:   2  04:29:30  -2.38  -2.62  -636.782758    3      1      
iter:   3  04:31:39  -2.75  -1.99  -635.020142    3      1      
iter:   4  04:33:49  -3.11  -3.11  -635.020847    3      1      
iter:   5  04:35:58  -3.28  -3.26  -635.015410    3      1      
iter:   6  04:38:08  -3.37  -3.22  -635.010448    3      1      
iter:   7  04:40:17  -3.44  -3.50  -635.009374    3      1      
iter:   8  04:42:26  -3.77  -3.60  -635.007749    2      1      
iter:   9  04:44:35  -4.16  -3.80  -635.017314    3      1      
iter:  10  04:46:43  -4.49  -3.21  -635.007297    3      1      
iter:  11  04:48:52  -4.61  -3.64  -635.007513    3      1      
iter:  12  04:51:01  -4.98  -3.78  -635.007314    3      1      
iter:  13  04:53:09  -5.32  -4.07  -635.007417    3      1      
iter:  14  04:55:19  -5.47  -4.31  -635.007203    3      1      
iter:  15  04:57:24  -5.72  -4.33  -635.008186    2      1      
iter:  16  04:59:33  -6.06  -3.99  -635.007206    2      1      
iter:  17  05:01:41  -6.16  -4.42  -635.007309    2      1      
iter:  18  05:03:51  -6.38  -4.61  -635.007475    2      1      
iter:  19  05:06:00  -6.54  -4.55  -635.007291    2      1      
iter:  20  05:08:10  -6.92  -4.58  -635.007323    2      1      
iter:  21  05:10:19  -7.14  -4.86  -635.007500    2      1      
iter:  22  05:12:29  -7.10  -4.74  -635.007290    2      1      
iter:  23  05:14:38  -7.51  -4.88  -635.007363    2      1      

Converged after 23 iterations.

Dipole moment: (-59.242097, -42.763992, -0.598785) |e|*Ang

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

Kinetic:       +210.432052
Potential:     -420.563943
External:        +0.000000
XC:            -437.223349
Entropy (-ST):   -1.251368
Local:          +12.973561
--------------------------
Free energy:   -635.633047
Extrapolated:  -635.007363

Fermi level: -5.43319

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.30386    0.04785
  0   319     -5.25517    0.03206
  0   320     -5.24400    0.02912
  0   321     -5.24330    0.02894

  1   318     -5.54955    0.33866
  1   319     -5.52919    0.32139
  1   320     -5.50525    0.29900
  1   321     -5.44927    0.24005



Forces in eV/Ang:
  0 O    -0.00000    0.00654    0.78080
  1 Mo    0.00000   -0.01996   -3.08188
  2 Mo    0.00000   -0.00330    2.34835
  3 O     2.47005    0.00124   -0.40961
  4 O    -2.47005    0.00124   -0.40961
  5 O     0.00000   -0.01656    2.32119
  6 O     0.00000    0.00135   -3.03777
  7 Mo    0.00000   -0.18002   -0.17335
  8 Mo   -0.00000    0.05545   -0.17556
  9 O     2.62450    0.01915   -0.23438
 10 O    -2.62450    0.01915   -0.23438
 11 O     0.00000   -0.03212    2.20164
 12 O    -0.00000    0.03330    0.01849
 13 Mo    0.00000   -0.17804   -0.02549
 14 Mo    0.00000   -0.00112   -0.01514
 15 O    -0.02003    0.01375    0.03596
 16 O     0.02003    0.01375    0.03596
 17 O     0.00000   -0.01299    0.61620
 18 O     0.00000   -0.00337   -0.04939
 19 Mo   -0.00000    0.01057    0.12991
 20 Mo    0.00000   -0.11050   -1.36128
 21 O    -0.12905    0.15156    0.20153
 22 O     0.12905    0.15156    0.20153
 23 O     0.00000   -0.02682   -0.08822
 24 O     0.00000   -0.00251    0.77559
 25 Mo    0.00000   -0.00628   -3.11632
 26 Mo    0.00000   -0.00218    2.35887
 27 O     2.47446   -0.00080   -0.41100
 28 O    -2.47446   -0.00080   -0.41100
 29 O    -0.00000    0.00684    2.30399
 30 O     0.00000   -0.01759   -3.01757
 31 Mo   -0.00000    0.25893   -0.09024
 32 Mo    0.00000   -0.01081    0.00810
 33 O     2.61389   -0.03150   -0.25303
 34 O    -2.61389   -0.03150   -0.25303
 35 O    -0.00000    0.03107    2.21802
 36 O     0.00000   -0.04184    0.05303
 37 Mo   -0.00000    0.04990   -0.10065
 38 Mo   -0.00000    0.00846   -0.01960
 39 O    -0.00880   -0.00561    0.04321
 40 O     0.00880   -0.00561    0.04321
 41 O    -0.00000    0.02622    0.31975
 42 O     0.00000   -0.02034   -0.02891
 43 Mo   -0.00000    0.03659    0.04049
 44 Mo   -0.00000    1.50557    1.60838
 45 O    -0.28875   -0.04088    0.39403
 46 O     0.28875   -0.04088    0.39403
 47 O     0.00000   -0.06879   -0.00279
 48 O     0.00000   -0.00259    0.76861
 49 Mo   -0.00000    0.01829   -3.10245
 50 Mo   -0.00000    0.00437    2.34054
 51 O     2.46883    0.00024   -0.41231
 52 O    -2.46883    0.00024   -0.41231
 53 O    -0.00000    0.01687    2.31357
 54 O    -0.00000    0.00628   -3.01264
 55 Mo    0.00000   -0.03049    0.12918
 56 Mo    0.00000   -0.02108   -0.05542
 57 O     2.60459    0.02562   -0.26407
 58 O    -2.60459    0.02562   -0.26407
 59 O     0.00000   -0.07447    2.43384
 60 O     0.00000   -0.00306    0.02876
 61 Mo   -0.00000    0.05805    0.02322
 62 Mo    0.00000    0.00199   -0.02088
 63 O     0.00207    0.00221    0.00662
 64 O    -0.00207    0.00221    0.00662
 65 O    -0.00000    0.13090   -0.12828
 66 O    -0.00000    0.00839    0.02752
 67 Mo   -0.00000    0.07512    0.06712
 68 Mo    0.00000   -0.21593    0.18983
 69 O     0.28822    0.11161   -0.25862
 70 O    -0.28822    0.11161   -0.25862
 71 O     0.00000   -0.03659   -0.07457
 72 N     0.00000   -2.81398    5.47483
 73 N     0.00000   -0.10722   -1.33111
 74 O    -0.00000    1.14502   -6.13220

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.602863   26.095397    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.025478   27.148204    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.637871   24.679070    ( 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  05:21:58  -2.03   +inf  -635.338673    3      1      
iter:   2  05:24:08  -2.47  -2.72  -636.390005    3      1      
iter:   3  05:26:17  -2.84  -2.10  -635.294666    3      1      
iter:   4  05:28:27  -3.16  -3.12  -635.295535    3      1      
iter:   5  05:30:36  -3.34  -3.34  -635.291089    3      1      
iter:   6  05:32:45  -3.38  -3.36  -635.286034    3      1      
iter:   7  05:34:50  -3.48  -3.56  -635.285627    2      1      
iter:   8  05:36:59  -3.80  -3.67  -635.284048    2      1      
iter:   9  05:39:09  -4.14  -3.75  -635.291855    3      1      
iter:  10  05:41:17  -4.53  -3.29  -635.284637    3      1      
iter:  11  05:43:27  -4.60  -3.89  -635.284752    3      1      
iter:  12  05:45:36  -5.00  -3.84  -635.284339    3      1      
iter:  13  05:47:46  -5.32  -4.21  -635.284506    3      1      
iter:  14  05:49:54  -5.44  -4.25  -635.284159    2      1      
iter:  15  05:52:03  -5.80  -4.38  -635.284889    2      1      
iter:  16  05:54:13  -6.11  -4.09  -635.284278    2      1      
iter:  17  05:56:22  -6.17  -4.64  -635.284246    2      1      
iter:  18  05:58:32  -6.43  -4.68  -635.284369    2      1      
iter:  19  06:00:41  -6.69  -4.64  -635.284213    2      1      
iter:  20  06:02:50  -7.01  -4.63  -635.284243    2      1      
iter:  21  06:04:55  -7.04  -4.91  -635.284520    2      1      
iter:  22  06:07:04  -7.02  -4.55  -635.284274    2      1      
iter:  23  06:09:13  -7.37  -5.12  -635.284297    2      1      
iter:  24  06:11:21  -7.67  -5.27  -635.284310    2      1      

Converged after 24 iterations.

Dipole moment: (-59.242027, -42.767682, -0.597062) |e|*Ang

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

Kinetic:       +210.094379
Potential:     -420.554929
External:        +0.000000
XC:            -437.162260
Entropy (-ST):   -1.250709
Local:          +12.963855
--------------------------
Free energy:   -635.909665
Extrapolated:  -635.284310

Fermi level: -5.43155

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.30223    0.04784
  0   319     -5.25085    0.03133
  0   320     -5.24531    0.02987
  0   321     -5.24158    0.02892

  1   318     -5.54761    0.33841
  1   319     -5.52753    0.32137
  1   320     -5.50402    0.29939
  1   321     -5.44765    0.24007



Forces in eV/Ang:
  0 O    -0.00000    0.00659    0.78090
  1 Mo    0.00000   -0.01980   -3.08223
  2 Mo    0.00000   -0.00330    2.34808
  3 O     2.47019    0.00127   -0.40966
  4 O    -2.47019    0.00127   -0.40966
  5 O     0.00000   -0.01654    2.32093
  6 O     0.00000    0.00130   -3.03784
  7 Mo    0.00000   -0.18012   -0.17352
  8 Mo   -0.00000    0.05519   -0.17552
  9 O     2.62442    0.01919   -0.23430
 10 O    -2.62442    0.01919   -0.23430
 11 O     0.00000   -0.03196    2.20112
 12 O    -0.00000    0.03463    0.01947
 13 Mo    0.00000   -0.17754   -0.02918
 14 Mo    0.00000   -0.00153   -0.01434
 15 O    -0.01884    0.01383    0.03587
 16 O     0.01884    0.01383    0.03587
 17 O     0.00000   -0.01088    0.62070
 18 O     0.00000   -0.00422   -0.05033
 19 Mo   -0.00000    0.01334    0.12504
 20 Mo    0.00000   -0.12483   -1.35560
 21 O    -0.12842    0.15062    0.20307
 22 O     0.12842    0.15062    0.20307
 23 O     0.00000   -0.02263   -0.09037
 24 O     0.00000   -0.00246    0.77565
 25 Mo    0.00000   -0.00644   -3.11667
 26 Mo    0.00000   -0.00222    2.35844
 27 O     2.47454   -0.00072   -0.41107
 28 O    -2.47454   -0.00072   -0.41107
 29 O    -0.00000    0.00687    2.30381
 30 O     0.00000   -0.01765   -3.01736
 31 Mo   -0.00000    0.25899   -0.09014
 32 Mo    0.00000   -0.01035    0.00956
 33 O     2.61401   -0.03159   -0.25318
 34 O    -2.61401   -0.03159   -0.25318
 35 O    -0.00000    0.03110    2.21860
 36 O     0.00000   -0.04142    0.05188
 37 Mo   -0.00000    0.04439   -0.10498
 38 Mo   -0.00000    0.00895   -0.01897
 39 O    -0.00951   -0.00550    0.04287
 40 O     0.00951   -0.00550    0.04287
 41 O    -0.00000    0.03133    0.29438
 42 O     0.00000   -0.02070   -0.02768
 43 Mo   -0.00000    0.03261    0.04796
 44 Mo   -0.00000    1.60317    1.51605
 45 O    -0.30383   -0.04919    0.38477
 46 O     0.30383   -0.04919    0.38477
 47 O     0.00000   -0.07138   -0.00440
 48 O     0.00000   -0.00260    0.76884
 49 Mo   -0.00000    0.01819   -3.10296
 50 Mo   -0.00000    0.00432    2.34023
 51 O     2.46889    0.00020   -0.41235
 52 O    -2.46889    0.00020   -0.41235
 53 O    -0.00000    0.01679    2.31333
 54 O    -0.00000    0.00629   -3.01264
 55 Mo    0.00000   -0.03035    0.12902
 56 Mo    0.00000   -0.02115   -0.05513
 57 O     2.60486    0.02568   -0.26423
 58 O    -2.60486    0.02568   -0.26423
 59 O     0.00000   -0.07455    2.43417
 60 O     0.00000   -0.00369    0.02889
 61 Mo   -0.00000    0.05570    0.02707
 62 Mo    0.00000    0.00178   -0.01940
 63 O     0.00170    0.00218    0.00596
 64 O    -0.00170    0.00218    0.00596
 65 O    -0.00000    0.13614   -0.12855
 66 O    -0.00000    0.01050    0.02548
 67 Mo   -0.00000    0.08304    0.07792
 68 Mo    0.00000   -0.23224    0.18283
 69 O     0.31942    0.14323   -0.32612
 70 O    -0.31942    0.14323   -0.32612
 71 O     0.00000   -0.04561   -0.08112
 72 N     0.00000   -2.22310    5.70793
 73 N     0.00000   -0.50412   -1.96267
 74 O    -0.00000    0.83875   -5.60968

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.569719   26.090045    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.029189   27.130946    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.665968   24.650602    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:16:36  -2.04   +inf  -635.582123    3      1      
iter:   2  06:18:46  -2.44  -2.68  -636.947755    3      1      
iter:   3  06:20:55  -2.82  -2.04  -635.528315    3      1      
iter:   4  06:23:04  -3.17  -3.25  -635.528919    3      1      
iter:   5  06:25:13  -3.32  -3.39  -635.525305    3      1      
iter:   6  06:27:21  -3.42  -3.23  -635.522730    3      1      
iter:   7  06:29:31  -3.55  -3.50  -635.521321    3      1      
iter:   8  06:31:36  -3.87  -3.71  -635.520353    2      1      
iter:   9  06:33:45  -4.18  -3.90  -635.524816    2      1      
iter:  10  06:35:54  -4.47  -3.43  -635.519562    3      1      
iter:  11  06:38:03  -4.73  -3.59  -635.520202    3      1      
iter:  12  06:40:12  -4.98  -3.91  -635.520110    3      1      
iter:  13  06:42:22  -5.14  -4.09  -635.520322    3      1      
iter:  14  06:44:31  -5.45  -4.26  -635.520146    2      1      
iter:  15  06:46:40  -5.85  -4.44  -635.520440    2      1      
iter:  16  06:48:49  -6.07  -4.32  -635.519810    2      1      
iter:  17  06:50:59  -6.32  -4.24  -635.520150    2      1      
iter:  18  06:53:08  -6.53  -4.66  -635.520218    2      1      
iter:  19  06:55:17  -6.68  -4.64  -635.520068    2      1      
iter:  20  06:57:26  -7.10  -4.59  -635.520132    2      1      
iter:  21  06:59:35  -7.01  -4.96  -635.520169    2      1      
iter:  22  07:01:44  -7.14  -5.10  -635.520197    2      1      
iter:  23  07:03:53  -7.39  -5.10  -635.520121    2      1      
iter:  24  07:05:56  -7.56  -5.02  -635.520212    2      1      

Converged after 24 iterations.

Dipole moment: (-59.241954, -42.771867, -0.581692) |e|*Ang

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

Kinetic:       +209.841070
Potential:     -420.571064
External:        +0.000000
XC:            -437.117452
Entropy (-ST):   -1.250137
Local:          +12.952302
--------------------------
Free energy:   -636.145281
Extrapolated:  -635.520212

Fermi level: -5.41683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.28747    0.04783
  0   319     -5.23414    0.03080
  0   320     -5.23306    0.03052
  0   321     -5.22673    0.02889

  1   318     -5.53267    0.33824
  1   319     -5.51282    0.32137
  1   320     -5.48954    0.29963
  1   321     -5.43289    0.24003



Forces in eV/Ang:
  0 O    -0.00000    0.00662    0.78056
  1 Mo    0.00000   -0.01961   -3.08232
  2 Mo    0.00000   -0.00332    2.34758
  3 O     2.47013    0.00130   -0.40998
  4 O    -2.47013    0.00130   -0.40998
  5 O     0.00000   -0.01653    2.32037
  6 O     0.00000    0.00124   -3.03832
  7 Mo    0.00000   -0.18014   -0.17405
  8 Mo   -0.00000    0.05499   -0.17604
  9 O     2.62440    0.01925   -0.23434
 10 O    -2.62440    0.01925   -0.23434
 11 O     0.00000   -0.03179    2.20050
 12 O    -0.00000    0.03626    0.02072
 13 Mo    0.00000   -0.17701   -0.03221
 14 Mo    0.00000   -0.00191   -0.01357
 15 O    -0.01790    0.01389    0.03591
 16 O     0.01790    0.01389    0.03591
 17 O     0.00000   -0.00959    0.62341
 18 O     0.00000   -0.00473   -0.05074
 19 Mo   -0.00000    0.01543    0.11947
 20 Mo    0.00000   -0.13886   -1.35238
 21 O    -0.12712    0.14966    0.20486
 22 O     0.12712    0.14966    0.20486
 23 O     0.00000   -0.01926   -0.08920
 24 O     0.00000   -0.00240    0.77531
 25 Mo    0.00000   -0.00667   -3.11675
 26 Mo    0.00000   -0.00226    2.35784
 27 O     2.47446   -0.00069   -0.41142
 28 O    -2.47446   -0.00069   -0.41142
 29 O    -0.00000    0.00690    2.30338
 30 O     0.00000   -0.01769   -3.01758
 31 Mo   -0.00000    0.25899   -0.09040
 32 Mo    0.00000   -0.00992    0.01036
 33 O     2.61421   -0.03169   -0.25341
 34 O    -2.61421   -0.03169   -0.25341
 35 O    -0.00000    0.03111    2.21896
 36 O     0.00000   -0.04110    0.05133
 37 Mo   -0.00000    0.03782   -0.10828
 38 Mo   -0.00000    0.00933   -0.01830
 39 O    -0.01000   -0.00543    0.04269
 40 O     0.01000   -0.00543    0.04269
 41 O    -0.00000    0.03718    0.27660
 42 O     0.00000   -0.02131   -0.02661
 43 Mo   -0.00000    0.02968    0.05167
 44 Mo   -0.00000    1.65023    1.31782
 45 O    -0.31402   -0.06016    0.37833
 46 O     0.31402   -0.06016    0.37833
 47 O     0.00000   -0.07549   -0.00224
 48 O     0.00000   -0.00261    0.76864
 49 Mo   -0.00000    0.01815   -3.10320
 50 Mo   -0.00000    0.00430    2.33969
 51 O     2.46879    0.00018   -0.41268
 52 O    -2.46879    0.00018   -0.41268
 53 O    -0.00000    0.01673    2.31274
 54 O    -0.00000    0.00629   -3.01306
 55 Mo    0.00000   -0.03026    0.12845
 56 Mo    0.00000   -0.02130   -0.05523
 57 O     2.60520    0.02574   -0.26449
 58 O    -2.60520    0.02574   -0.26449
 59 O     0.00000   -0.07460    2.43429
 60 O     0.00000   -0.00452    0.02905
 61 Mo   -0.00000    0.05508    0.03103
 62 Mo    0.00000    0.00175   -0.01780
 63 O     0.00147    0.00216    0.00542
 64 O    -0.00147    0.00216    0.00542
 65 O    -0.00000    0.14163   -0.13062
 66 O    -0.00000    0.01258    0.02340
 67 Mo   -0.00000    0.09177    0.08070
 68 Mo    0.00000   -0.24711    0.17692
 69 O     0.35779    0.17832   -0.38934
 70 O    -0.35779    0.17832   -0.38934
 71 O     0.00000   -0.05238   -0.08347
 72 N     0.00000   -1.48603    5.92195
 73 N     0.00000   -0.95550   -2.45173
 74 O    -0.00000    0.50736   -4.89075

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.540612   26.087876    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.032469   27.118880    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.690329   24.629299    ( 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  07:11:15  -2.19   +inf  -635.695248    3      1      
iter:   2  07:13:24  -2.65  -2.86  -636.353055    3      1      
iter:   3  07:15:34  -3.01  -2.21  -635.681426    3      1      
iter:   4  07:17:43  -3.33  -3.49  -635.680346    3      1      
iter:   5  07:19:53  -3.49  -3.54  -635.680989    3      1      
iter:   6  07:22:02  -3.61  -3.39  -635.677404    3      1      
iter:   7  07:24:11  -3.70  -3.71  -635.676163    3      1      
iter:   8  07:26:20  -4.08  -3.94  -635.677345    2      1      
iter:   9  07:28:29  -4.36  -3.78  -635.675263    3      1      
iter:  10  07:30:38  -4.63  -3.70  -635.677154    2      1      
iter:  11  07:32:48  -4.84  -3.88  -635.676380    2      1      
iter:  12  07:34:57  -5.18  -4.05  -635.676033    3      1      
iter:  13  07:37:02  -5.41  -4.15  -635.676365    3      1      
iter:  14  07:39:11  -5.61  -4.34  -635.676115    2      1      
iter:  15  07:41:21  -5.83  -4.54  -635.676332    2      1      
iter:  16  07:43:30  -6.13  -4.50  -635.676086    2      1      
iter:  17  07:45:39  -6.41  -4.58  -635.676142    2      1      
iter:  18  07:47:48  -6.50  -4.61  -635.676325    2      1      
iter:  19  07:49:56  -6.71  -4.51  -635.676107    2      1      
iter:  20  07:52:06  -6.94  -4.71  -635.676222    2      1      
iter:  21  07:54:14  -7.05  -4.98  -635.676179    2      1      
iter:  22  07:56:23  -7.19  -5.05  -635.676288    2      1      
iter:  23  07:58:32  -7.37  -4.82  -635.676256    2      1      
iter:  24  08:00:40  -7.64  -4.91  -635.676182    2      1      

Converged after 24 iterations.

Dipole moment: (-59.241913, -42.776006, -0.564759) |e|*Ang

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

Kinetic:       +209.262593
Potential:     -420.253670
External:        +0.000000
XC:            -437.002627
Entropy (-ST):   -1.249936
Local:          +12.942490
--------------------------
Free energy:   -636.301150
Extrapolated:  -635.676182

Fermi level: -5.40028

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.27120    0.04793
  0   319     -5.21816    0.03095
  0   320     -5.21651    0.03052
  0   321     -5.21003    0.02885

  1   318     -5.51588    0.33804
  1   319     -5.49640    0.32149
  1   320     -5.47286    0.29950
  1   321     -5.41654    0.24025



Forces in eV/Ang:
  0 O    -0.00000    0.00663    0.77983
  1 Mo    0.00000   -0.01941   -3.08150
  2 Mo    0.00000   -0.00335    2.34831
  3 O     2.47077    0.00133   -0.40973
  4 O    -2.47077    0.00133   -0.40973
  5 O     0.00000   -0.01652    2.32086
  6 O     0.00000    0.00119   -3.03772
  7 Mo    0.00000   -0.18010   -0.17369
  8 Mo   -0.00000    0.05488   -0.17614
  9 O     2.62441    0.01931   -0.23393
 10 O    -2.62441    0.01931   -0.23393
 11 O     0.00000   -0.03170    2.20013
 12 O    -0.00000    0.03782    0.02222
 13 Mo    0.00000   -0.17651   -0.03374
 14 Mo    0.00000   -0.00218   -0.01255
 15 O    -0.01751    0.01387    0.03602
 16 O     0.01751    0.01387    0.03602
 17 O     0.00000   -0.00919    0.62491
 18 O     0.00000   -0.00496   -0.05068
 19 Mo   -0.00000    0.01737    0.11453
 20 Mo    0.00000   -0.15094   -1.35169
 21 O    -0.12593    0.14886    0.20572
 22 O     0.12593    0.14886    0.20572
 23 O     0.00000   -0.01723   -0.08803
 24 O     0.00000   -0.00236    0.77461
 25 Mo    0.00000   -0.00691   -3.11593
 26 Mo    0.00000   -0.00230    2.35852
 27 O     2.47511   -0.00069   -0.41118
 28 O    -2.47511   -0.00069   -0.41118
 29 O    -0.00000    0.00693    2.30401
 30 O     0.00000   -0.01776   -3.01680
 31 Mo   -0.00000    0.25894   -0.08979
 32 Mo    0.00000   -0.00959    0.01128
 33 O     2.61440   -0.03177   -0.25313
 34 O    -2.61440   -0.03177   -0.25313
 35 O    -0.00000    0.03108    2.21936
 36 O     0.00000   -0.04088    0.05150
 37 Mo   -0.00000    0.03153   -0.10992
 38 Mo   -0.00000    0.00954   -0.01696
 39 O    -0.01052   -0.00536    0.04263
 40 O     0.01052   -0.00536    0.04263
 41 O    -0.00000    0.04256    0.26967
 42 O     0.00000   -0.02204   -0.02634
 43 Mo   -0.00000    0.02771    0.05257
 44 Mo   -0.00000    1.66546    1.15174
 45 O    -0.31996   -0.06932    0.37424
 46 O     0.31996   -0.06932    0.37424
 47 O     0.00000   -0.07910   -0.00040
 48 O     0.00000   -0.00261    0.76805
 49 Mo   -0.00000    0.01815   -3.10254
 50 Mo   -0.00000    0.00431    2.34039
 51 O     2.46943    0.00019   -0.41242
 52 O    -2.46943    0.00019   -0.41242
 53 O    -0.00000    0.01668    2.31319
 54 O    -0.00000    0.00635   -3.01240
 55 Mo    0.00000   -0.03022    0.12876
 56 Mo    0.00000   -0.02149   -0.05496
 57 O     2.60552    0.02580   -0.26423
 58 O    -2.60552    0.02580   -0.26423
 59 O     0.00000   -0.07458    2.43462
 60 O     0.00000   -0.00544    0.02945
 61 Mo   -0.00000    0.05599    0.03511
 62 Mo    0.00000    0.00191   -0.01598
 63 O     0.00103    0.00219    0.00507
 64 O    -0.00103    0.00219    0.00507
 65 O    -0.00000    0.14639   -0.13271
 66 O    -0.00000    0.01430    0.02157
 67 Mo   -0.00000    0.09876    0.07926
 68 Mo    0.00000   -0.25857    0.17209
 69 O     0.39358    0.20666   -0.44254
 70 O    -0.39358    0.20666   -0.44254
 71 O     0.00000   -0.05687   -0.08530
 72 N     0.00000   -0.85003    6.21496
 73 N     0.00000   -1.38858   -3.04213
 74 O    -0.00000    0.20540   -4.30447

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.512212   26.086809    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.036101   27.108672    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.713298   24.610335    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:05:32  -2.24   +inf  -635.791825    3      1      
iter:   2  08:07:41  -2.85  -3.40  -635.793034    3      1      
iter:   3  08:09:51  -3.16  -3.25  -635.802194    3      1      
iter:   4  08:11:58  -3.42  -3.17  -635.792780    2      1      
iter:   5  08:14:05  -3.59  -3.53  -635.792344    3      1      
iter:   6  08:16:14  -3.60  -3.62  -635.789639    3      1      
iter:   7  08:18:22  -3.83  -3.95  -635.789389    3      1      
iter:   8  08:20:31  -4.13  -3.96  -635.789644    2      1      
iter:   9  08:22:39  -4.35  -4.11  -635.788624    3      1      
iter:  10  08:24:49  -4.70  -3.74  -635.790640    2      1      
iter:  11  08:26:58  -4.92  -3.86  -635.790347    3      1      
iter:  12  08:29:07  -5.20  -3.90  -635.789792    3      1      
iter:  13  08:31:15  -5.40  -4.36  -635.789712    2      1      
iter:  14  08:33:25  -5.57  -4.53  -635.789499    2      1      
iter:  15  08:35:33  -5.82  -4.41  -635.789742    2      1      
iter:  16  08:37:43  -6.06  -4.59  -635.789394    2      1      
iter:  17  08:39:51  -6.35  -4.41  -635.789553    2      1      
iter:  18  08:42:00  -6.46  -4.55  -635.789727    2      1      
iter:  19  08:44:09  -6.92  -4.76  -635.789670    2      1      
iter:  20  08:46:18  -7.05  -5.03  -635.789691    2      1      
iter:  21  08:48:27  -7.01  -5.03  -635.789557    2      1      
iter:  22  08:50:30  -7.24  -4.86  -635.789661    2      1      
iter:  23  08:52:38  -7.45  -5.05  -635.789638    2      1      

Converged after 23 iterations.

Dipole moment: (-59.241898, -42.779966, -0.545448) |e|*Ang

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

Kinetic:       +208.457167
Potential:     -419.719305
External:        +0.000000
XC:            -436.837421
Entropy (-ST):   -1.249676
Local:          +12.934758
--------------------------
Free energy:   -636.414477
Extrapolated:  -635.789638

Fermi level: -5.38172

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.25265    0.04794
  0   319     -5.20100    0.03133
  0   320     -5.19718    0.03031
  0   321     -5.19145    0.02884

  1   318     -5.49714    0.33790
  1   319     -5.47779    0.32144
  1   320     -5.45429    0.29949
  1   321     -5.39799    0.24026



Forces in eV/Ang:
  0 O    -0.00000    0.00663    0.77924
  1 Mo    0.00000   -0.01922   -3.08070
  2 Mo    0.00000   -0.00336    2.34850
  3 O     2.47099    0.00135   -0.40967
  4 O    -2.47099    0.00135   -0.40967
  5 O     0.00000   -0.01649    2.32094
  6 O     0.00000    0.00113   -3.03734
  7 Mo    0.00000   -0.18007   -0.17381
  8 Mo   -0.00000    0.05483   -0.17674
  9 O     2.62421    0.01937   -0.23394
 10 O    -2.62421    0.01937   -0.23394
 11 O     0.00000   -0.03158    2.19936
 12 O    -0.00000    0.03934    0.02337
 13 Mo    0.00000   -0.17592   -0.03612
 14 Mo    0.00000   -0.00236   -0.01290
 15 O    -0.01707    0.01388    0.03547
 16 O     0.01707    0.01388    0.03547
 17 O     0.00000   -0.00925    0.62470
 18 O     0.00000   -0.00523   -0.05131
 19 Mo   -0.00000    0.01827    0.11086
 20 Mo    0.00000   -0.16121   -1.35036
 21 O    -0.12411    0.14826    0.20658
 22 O     0.12411    0.14826    0.20658
 23 O     0.00000   -0.01569   -0.08506
 24 O     0.00000   -0.00231    0.77408
 25 Mo    0.00000   -0.00715   -3.11511
 26 Mo    0.00000   -0.00232    2.35864
 27 O     2.47532   -0.00068   -0.41114
 28 O    -2.47532   -0.00068   -0.41114
 29 O    -0.00000    0.00696    2.30424
 30 O     0.00000   -0.01778   -3.01629
 31 Mo   -0.00000    0.25890   -0.08970
 32 Mo    0.00000   -0.00928    0.01153
 33 O     2.61431   -0.03183   -0.25324
 34 O    -2.61431   -0.03183   -0.25324
 35 O    -0.00000    0.03106    2.21920
 36 O     0.00000   -0.04072    0.05155
 37 Mo   -0.00000    0.02491   -0.11238
 38 Mo   -0.00000    0.00982   -0.01729
 39 O    -0.01085   -0.00524    0.04206
 40 O     0.01085   -0.00524    0.04206
 41 O    -0.00000    0.04717    0.26757
 42 O     0.00000   -0.02269   -0.02652
 43 Mo   -0.00000    0.02714    0.05393
 44 Mo   -0.00000    1.66484    0.98275
 45 O    -0.32397   -0.07806    0.37199
 46 O     0.32397   -0.07806    0.37199
 47 O     0.00000   -0.08335    0.00358
 48 O     0.00000   -0.00263    0.76761
 49 Mo   -0.00000    0.01816   -3.10188
 50 Mo   -0.00000    0.00431    2.34054
 51 O     2.46962    0.00018   -0.41237
 52 O    -2.46962    0.00018   -0.41237
 53 O    -0.00000    0.01660    2.31318
 54 O    -0.00000    0.00638   -3.01198
 55 Mo    0.00000   -0.03021    0.12859
 56 Mo    0.00000   -0.02175   -0.05512
 57 O     2.60557    0.02584   -0.26436
 58 O    -2.60557    0.02584   -0.26436
 59 O     0.00000   -0.07457    2.43437
 60 O     0.00000   -0.00640    0.02947
 61 Mo   -0.00000    0.05810    0.03760
 62 Mo    0.00000    0.00192   -0.01557
 63 O     0.00085    0.00206    0.00435
 64 O    -0.00085    0.00206    0.00435
 65 O    -0.00000    0.15100   -0.13637
 66 O    -0.00000    0.01586    0.01962
 67 Mo   -0.00000    0.10490    0.07748
 68 Mo    0.00000   -0.26887    0.17060
 69 O     0.43004    0.23385   -0.48949
 70 O    -0.43004    0.23385   -0.48949
 71 O     0.00000   -0.06011   -0.08476
 72 N     0.00000   -0.10793    6.50823
 73 N     0.00000   -1.99115   -3.59813
 74 O     0.00000   -0.00794   -3.74516

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.489903   26.086978    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.036637   27.100204    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.732037   24.599211    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:57:31  -2.50   +inf  -635.855134    3      1      
iter:   2  08:59:40  -3.13  -3.69  -635.858267    3      1      
iter:   3  09:01:49  -3.46  -3.52  -635.855883    3      1      
iter:   4  09:03:58  -3.69  -3.44  -635.857256    3      1      
iter:   5  09:06:07  -3.86  -3.75  -635.856191    3      1      
iter:   6  09:08:16  -3.97  -3.71  -635.856084    3      1      
iter:   7  09:10:25  -4.37  -4.08  -635.855886    2      1      
iter:   8  09:12:34  -4.49  -4.18  -635.855964    2      1      
iter:   9  09:14:43  -4.67  -4.37  -635.855150    2      1      
iter:  10  09:16:53  -4.99  -3.84  -635.856889    3      1      
iter:  11  09:19:02  -5.26  -3.90  -635.856203    3      1      
iter:  12  09:21:11  -5.45  -4.41  -635.856064    2      1      
iter:  13  09:23:21  -5.75  -4.53  -635.855995    2      1      
iter:  14  09:25:28  -5.94  -4.69  -635.855968    2      1      
iter:  15  09:27:35  -6.15  -4.77  -635.856135    2      1      
iter:  16  09:29:44  -6.46  -4.67  -635.855739    2      1      
iter:  17  09:31:53  -6.62  -4.40  -635.856096    2      1      
iter:  18  09:34:02  -6.93  -4.86  -635.856013    2      1      
iter:  19  09:36:11  -6.97  -5.18  -635.856047    2      1      
iter:  20  09:38:20  -7.14  -5.00  -635.856030    2      1      
iter:  21  09:40:29  -7.42  -5.36  -635.856008    1      1      

Converged after 21 iterations.

Dipole moment: (-59.241898, -42.783762, -0.531219) |e|*Ang

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

Kinetic:       +207.836414
Potential:     -419.288309
External:        +0.000000
XC:            -436.712724
Entropy (-ST):   -1.249571
Local:          +12.933396
--------------------------
Free energy:   -636.480793
Extrapolated:  -635.856008

Fermi level: -5.36799

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.23890    0.04793
  0   319     -5.18815    0.03156
  0   320     -5.18310    0.03022
  0   321     -5.17781    0.02887

  1   318     -5.48334    0.33784
  1   319     -5.46408    0.32147
  1   320     -5.44051    0.29944
  1   321     -5.38424    0.24024



Forces in eV/Ang:
  0 O    -0.00000    0.00663    0.77876
  1 Mo    0.00000   -0.01906   -3.08032
  2 Mo    0.00000   -0.00337    2.34856
  3 O     2.47100    0.00137   -0.40973
  4 O    -2.47100    0.00137   -0.40973
  5 O     0.00000   -0.01647    2.32082
  6 O     0.00000    0.00110   -3.03746
  7 Mo    0.00000   -0.18005   -0.17390
  8 Mo   -0.00000    0.05484   -0.17749
  9 O     2.62427    0.01941   -0.23376
 10 O    -2.62427    0.01941   -0.23376
 11 O     0.00000   -0.03151    2.19925
 12 O    -0.00000    0.04065    0.02473
 13 Mo    0.00000   -0.17541   -0.03686
 14 Mo    0.00000   -0.00244   -0.01206
 15 O    -0.01682    0.01384    0.03565
 16 O     0.01682    0.01384    0.03565
 17 O     0.00000   -0.00942    0.62512
 18 O     0.00000   -0.00511   -0.05099
 19 Mo   -0.00000    0.01883    0.10834
 20 Mo    0.00000   -0.16999   -1.35088
 21 O    -0.12308    0.14776    0.20678
 22 O     0.12308    0.14776    0.20678
 23 O     0.00000   -0.01528   -0.08350
 24 O     0.00000   -0.00227    0.77366
 25 Mo    0.00000   -0.00737   -3.11473
 26 Mo    0.00000   -0.00233    2.35869
 27 O     2.47534   -0.00067   -0.41122
 28 O    -2.47534   -0.00067   -0.41122
 29 O    -0.00000    0.00699    2.30427
 30 O     0.00000   -0.01778   -3.01636
 31 Mo   -0.00000    0.25888   -0.08963
 32 Mo    0.00000   -0.00905    0.01138
 33 O     2.61446   -0.03186   -0.25313
 34 O    -2.61446   -0.03186   -0.25313
 35 O    -0.00000    0.03103    2.21958
 36 O     0.00000   -0.04058    0.05224
 37 Mo   -0.00000    0.01906   -0.11348
 38 Mo   -0.00000    0.00995   -0.01657
 39 O    -0.01091   -0.00512    0.04231
 40 O     0.01091   -0.00512    0.04231
 41 O    -0.00000    0.04984    0.27165
 42 O     0.00000   -0.02356   -0.02641
 43 Mo   -0.00000    0.02722    0.05281
 44 Mo   -0.00000    1.69495    0.93337
 45 O    -0.32714   -0.08312    0.37094
 46 O     0.32714   -0.08312    0.37094
 47 O     0.00000   -0.08573    0.00483
 48 O     0.00000   -0.00265    0.76723
 49 Mo   -0.00000    0.01821   -3.10162
 50 Mo   -0.00000    0.00431    2.34060
 51 O     2.46963    0.00018   -0.41243
 52 O    -2.46963    0.00018   -0.41243
 53 O    -0.00000    0.01655    2.31302
 54 O    -0.00000    0.00637   -3.01207
 55 Mo    0.00000   -0.03022    0.12846
 56 Mo    0.00000   -0.02201   -0.05553
 57 O     2.60583    0.02587   -0.26426
 58 O    -2.60583    0.02587   -0.26426
 59 O     0.00000   -0.07455    2.43467
 60 O     0.00000   -0.00737    0.03003
 61 Mo   -0.00000    0.06093    0.04011
 62 Mo    0.00000    0.00199   -0.01437
 63 O     0.00080    0.00199    0.00448
 64 O    -0.00080    0.00199    0.00448
 65 O    -0.00000    0.15484   -0.13909
 66 O    -0.00000    0.01721    0.01867
 67 Mo   -0.00000    0.10929    0.07572
 68 Mo    0.00000   -0.27877    0.17250
 69 O     0.45668    0.25208   -0.52270
 70 O    -0.45668    0.25208   -0.52270
 71 O     0.00000   -0.06239   -0.08549
 72 N    -0.00000    0.39195    6.56652
 73 N     0.00000   -2.29896   -3.87687
 74 O     0.00000   -0.19840   -3.41297

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.470392   26.086939    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.036480   27.092433    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.748405   24.591045    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:45:45  -2.64   +inf  -635.899418    3      1      
iter:   2  09:47:54  -3.27  -3.55  -635.903412    3      1      
iter:   3  09:50:03  -3.60  -3.07  -635.901830    3      1      
iter:   4  09:52:11  -3.86  -3.52  -635.899600    3      1      
iter:   5  09:54:20  -4.02  -3.86  -635.898917    3      1      
iter:   6  09:56:29  -4.16  -3.93  -635.898985    2      1      
iter:   7  09:58:38  -4.45  -4.04  -635.898307    2      1      
iter:   8  10:00:47  -4.60  -4.14  -635.898994    2      1      
iter:   9  10:02:56  -4.79  -4.11  -635.898316    2      1      
iter:  10  10:05:05  -5.15  -4.23  -635.898370    3      1      
iter:  11  10:07:13  -5.36  -4.05  -635.898672    2      1      
iter:  12  10:09:17  -5.58  -4.48  -635.898569    2      1      
iter:  13  10:11:27  -5.89  -4.77  -635.898531    2      1      
iter:  14  10:13:35  -6.13  -4.80  -635.898788    2      1      
iter:  15  10:15:44  -6.32  -4.53  -635.898348    2      1      
iter:  16  10:17:53  -6.55  -4.52  -635.898472    2      1      
iter:  17  10:20:02  -6.77  -4.73  -635.898610    2      1      
iter:  18  10:22:11  -6.95  -4.93  -635.898584    2      1      
iter:  19  10:24:20  -7.13  -5.30  -635.898557    1      1      
iter:  20  10:26:29  -7.29  -5.36  -635.898610    2      1      
iter:  21  10:28:37  -7.46  -5.25  -635.898555    2      1      

Converged after 21 iterations.

Dipole moment: (-59.241919, -42.787158, -0.519832) |e|*Ang

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

Kinetic:       +207.214778
Potential:     -418.831345
External:        +0.000000
XC:            -436.589008
Entropy (-ST):   -1.249579
Local:          +12.931809
--------------------------
Free energy:   -636.523345
Extrapolated:  -635.898555

Fermi level: -5.35694

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.22791    0.04796
  0   319     -5.17771    0.03173
  0   320     -5.17185    0.03017
  0   321     -5.16694    0.02891

  1   318     -5.47219    0.33776
  1   319     -5.45306    0.32149
  1   320     -5.42932    0.29931
  1   321     -5.37325    0.24031



Forces in eV/Ang:
  0 O    -0.00000    0.00663    0.77836
  1 Mo    0.00000   -0.01892   -3.07981
  2 Mo    0.00000   -0.00337    2.34891
  3 O     2.47130    0.00138   -0.40968
  4 O    -2.47130    0.00138   -0.40968
  5 O     0.00000   -0.01644    2.32100
  6 O     0.00000    0.00108   -3.03720
  7 Mo    0.00000   -0.18001   -0.17395
  8 Mo   -0.00000    0.05486   -0.17817
  9 O     2.62424    0.01945   -0.23368
 10 O    -2.62424    0.01945   -0.23368
 11 O     0.00000   -0.03145    2.19889
 12 O    -0.00000    0.04182    0.02572
 13 Mo    0.00000   -0.17492   -0.03751
 14 Mo    0.00000   -0.00247   -0.01174
 15 O    -0.01667    0.01379    0.03559
 16 O     0.01667    0.01379    0.03559
 17 O     0.00000   -0.00970    0.62500
 18 O     0.00000   -0.00510   -0.05119
 19 Mo   -0.00000    0.01920    0.10711
 20 Mo    0.00000   -0.17705   -1.35023
 21 O    -0.12222    0.14731    0.20675
 22 O     0.12222    0.14731    0.20675
 23 O     0.00000   -0.01511   -0.08208
 24 O     0.00000   -0.00224    0.77335
 25 Mo    0.00000   -0.00757   -3.11422
 26 Mo    0.00000   -0.00235    2.35902
 27 O     2.47563   -0.00067   -0.41118
 28 O    -2.47563   -0.00067   -0.41118
 29 O    -0.00000    0.00701    2.30456
 30 O     0.00000   -0.01779   -3.01608
 31 Mo   -0.00000    0.25886   -0.08953
 32 Mo    0.00000   -0.00885    0.01115
 33 O     2.61449   -0.03187   -0.25311
 34 O    -2.61449   -0.03187   -0.25311
 35 O    -0.00000    0.03099    2.21957
 36 O     0.00000   -0.04050    0.05270
 37 Mo   -0.00000    0.01381   -0.11438
 38 Mo   -0.00000    0.01010   -0.01616
 39 O    -0.01101   -0.00500    0.04231
 40 O     0.01101   -0.00500    0.04231
 41 O    -0.00000    0.05181    0.27830
 42 O     0.00000   -0.02418   -0.02689
 43 Mo   -0.00000    0.02780    0.05262
 44 Mo   -0.00000    1.72616    0.92397
 45 O    -0.33022   -0.08628    0.37078
 46 O     0.33022   -0.08628    0.37078
 47 O     0.00000   -0.08768    0.00623
 48 O     0.00000   -0.00267    0.76694
 49 Mo   -0.00000    0.01826   -3.10122
 50 Mo   -0.00000    0.00431    2.34094
 51 O     2.46992    0.00016   -0.41238
 52 O    -2.46992    0.00016   -0.41238
 53 O    -0.00000    0.01650    2.31314
 54 O    -0.00000    0.00639   -3.01179
 55 Mo    0.00000   -0.03024    0.12836
 56 Mo    0.00000   -0.02226   -0.05595
 57 O     2.60596    0.02589   -0.26425
 58 O    -2.60596    0.02589   -0.26425
 59 O     0.00000   -0.07451    2.43461
 60 O     0.00000   -0.00828    0.03030
 61 Mo   -0.00000    0.06392    0.04230
 62 Mo    0.00000    0.00200   -0.01359
 63 O     0.00070    0.00190    0.00442
 64 O    -0.00070    0.00190    0.00442
 65 O    -0.00000    0.15816   -0.14143
 66 O    -0.00000    0.01828    0.01762
 67 Mo   -0.00000    0.11239    0.07485
 68 Mo    0.00000   -0.28701    0.17536
 69 O     0.47995    0.26573   -0.55176
 70 O    -0.47995    0.26573   -0.55176
 71 O     0.00000   -0.06413   -0.08615
 72 N    -0.00000    0.78324    6.67356
 73 N     0.00000   -2.55763   -4.14877
 74 O     0.00000   -0.33318   -3.20969

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.452349   26.087256    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.036343   27.085421    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.763056   24.584570    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:35:39  -2.73   +inf  -635.936747    3      1      
iter:   2  10:37:49  -3.28  -3.21  -636.027017    3      1      
iter:   3  10:39:58  -3.60  -2.56  -635.930406    3      1      
iter:   4  10:42:08  -3.89  -3.48  -635.928932    3      1      
iter:   5  10:44:17  -4.10  -3.86  -635.927804    3      1      
iter:   6  10:46:31  -4.25  -3.89  -635.928217    3      1      
iter:   7  10:48:47  -4.52  -4.04  -635.927459    2      1      
iter:   8  10:51:03  -4.66  -4.06  -635.927990    2      1      
iter:   9  10:53:19  -4.82  -4.30  -635.927891    2      1      
iter:  10  10:55:35  -5.22  -4.28  -635.927455    3      1      
iter:  11  10:57:52  -5.36  -3.91  -635.927763    2      1      
iter:  12  11:00:07  -5.64  -4.69  -635.927650    2      1      
iter:  13  11:02:21  -5.84  -4.53  -635.927916    2      1      
iter:  14  11:04:36  -6.07  -4.61  -635.927746    2      1      
iter:  15  11:06:53  -6.35  -4.82  -635.927846    2      1      
iter:  16  11:09:08  -6.55  -4.88  -635.927896    2      1      
iter:  17  11:11:24  -6.70  -4.73  -635.927668    2      1      
iter:  18  11:13:41  -6.95  -4.62  -635.927836    2      1      
iter:  19  11:15:57  -7.25  -5.15  -635.927798    2      1      
iter:  20  11:18:11  -7.44  -5.38  -635.927809    2      1      

Converged after 20 iterations.

Dipole moment: (-59.241944, -42.790315, -0.510065) |e|*Ang

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

Kinetic:       +206.573153
Potential:     -418.347145
External:        +0.000000
XC:            -436.459965
Entropy (-ST):   -1.249550
Local:          +12.930924
--------------------------
Free energy:   -636.552584
Extrapolated:  -635.927809

Fermi level: -5.34759

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.21853    0.04795
  0   319     -5.16892    0.03188
  0   320     -5.16235    0.03013
  0   321     -5.15780    0.02896

  1   318     -5.46282    0.33774
  1   319     -5.44374    0.32152
  1   320     -5.41992    0.29926
  1   321     -5.36386    0.24025



Forces in eV/Ang:
  0 O    -0.00000    0.00662    0.77803
  1 Mo    0.00000   -0.01880   -3.07977
  2 Mo    0.00000   -0.00338    2.34870
  3 O     2.47120    0.00139   -0.40980
  4 O    -2.47120    0.00139   -0.40980
  5 O     0.00000   -0.01642    2.32093
  6 O     0.00000    0.00105   -3.03744
  7 Mo    0.00000   -0.17998   -0.17403
  8 Mo   -0.00000    0.05489   -0.17887
  9 O     2.62436    0.01947   -0.23367
 10 O    -2.62436    0.01947   -0.23367
 11 O     0.00000   -0.03140    2.19872
 12 O    -0.00000    0.04288    0.02668
 13 Mo    0.00000   -0.17444   -0.03802
 14 Mo    0.00000   -0.00249   -0.01120
 15 O    -0.01654    0.01376    0.03556
 16 O     0.01654    0.01376    0.03556
 17 O     0.00000   -0.01000    0.62478
 18 O     0.00000   -0.00500   -0.05117
 19 Mo   -0.00000    0.01954    0.10624
 20 Mo    0.00000   -0.18350   -1.34967
 21 O    -0.12136    0.14698    0.20667
 22 O     0.12136    0.14698    0.20667
 23 O     0.00000   -0.01512   -0.08109
 24 O     0.00000   -0.00222    0.77310
 25 Mo    0.00000   -0.00775   -3.11418
 26 Mo    0.00000   -0.00236    2.35880
 27 O     2.47554   -0.00067   -0.41131
 28 O    -2.47554   -0.00067   -0.41131
 29 O    -0.00000    0.00704    2.30462
 30 O     0.00000   -0.01778   -3.01631
 31 Mo   -0.00000    0.25883   -0.08949
 32 Mo    0.00000   -0.00868    0.01082
 33 O     2.61464   -0.03187   -0.25313
 34 O    -2.61464   -0.03187   -0.25313
 35 O    -0.00000    0.03094    2.21971
 36 O     0.00000   -0.04042    0.05321
 37 Mo   -0.00000    0.00897   -0.11517
 38 Mo   -0.00000    0.01021   -0.01570
 39 O    -0.01097   -0.00488    0.04243
 40 O     0.01097   -0.00488    0.04243
 41 O    -0.00000    0.05330    0.28543
 42 O     0.00000   -0.02486   -0.02717
 43 Mo   -0.00000    0.02853    0.05237
 44 Mo   -0.00000    1.75951    0.93625
 45 O    -0.33258   -0.08878    0.37088
 46 O     0.33258   -0.08878    0.37088
 47 O     0.00000   -0.08920    0.00730
 48 O     0.00000   -0.00269    0.76670
 49 Mo   -0.00000    0.01833   -3.10127
 50 Mo   -0.00000    0.00433    2.34071
 51 O     2.46981    0.00016   -0.41250
 52 O    -2.46981    0.00016   -0.41250
 53 O    -0.00000    0.01645    2.31302
 54 O    -0.00000    0.00639   -3.01202
 55 Mo    0.00000   -0.03026    0.12824
 56 Mo    0.00000   -0.02249   -0.05642
 57 O     2.60620    0.02591   -0.26428
 58 O    -2.60620    0.02591   -0.26428
 59 O     0.00000   -0.07447    2.43469
 60 O     0.00000   -0.00913    0.03063
 61 Mo   -0.00000    0.06697    0.04417
 62 Mo    0.00000    0.00201   -0.01279
 63 O     0.00072    0.00180    0.00449
 64 O    -0.00072    0.00180    0.00449
 65 O    -0.00000    0.16109   -0.14382
 66 O    -0.00000    0.01924    0.01686
 67 Mo   -0.00000    0.11487    0.07426
 68 Mo    0.00000   -0.29474    0.17899
 69 O     0.50049    0.27714   -0.57685
 70 O    -0.50049    0.27714   -0.57685
 71 O     0.00000   -0.06562   -0.08703
 72 N    -0.00000    1.12306    6.72303
 73 N     0.00000   -2.83204   -4.41709
 74 O     0.00000   -0.52625   -3.04070

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.434398   26.087546    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.036112   27.078391    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.777520   24.578115    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:23:16  -2.74   +inf  -635.959409    3      1      
iter:   2  11:25:32  -3.28  -3.17  -636.052105    3      1      
iter:   3  11:27:48  -3.61  -2.55  -635.954861    3      1      
iter:   4  11:30:04  -3.89  -3.29  -635.950363    3      1      
iter:   5  11:32:20  -4.09  -3.88  -635.949211    3      1      
iter:   6  11:34:36  -4.24  -3.90  -635.949670    3      1      
iter:   7  11:36:52  -4.52  -4.03  -635.948853    2      1      
iter:   8  11:39:08  -4.67  -4.01  -635.949469    2      1      
iter:   9  11:41:25  -4.78  -4.27  -635.949220    3      1      
iter:  10  11:43:37  -5.13  -4.51  -635.949308    2      1      
iter:  11  11:45:52  -5.46  -4.63  -635.949243    2      1      
iter:  12  11:48:09  -5.70  -4.73  -635.949332    2      1      
iter:  13  11:50:24  -5.98  -4.68  -635.949331    2      1      
iter:  14  11:52:41  -6.15  -4.67  -635.948913    2      1      
iter:  15  11:54:57  -6.31  -4.27  -635.949411    2      1      
iter:  16  11:57:13  -6.53  -4.69  -635.949265    2      1      
iter:  17  11:59:30  -6.79  -5.07  -635.949284    2      1      
iter:  18  12:01:46  -6.98  -5.29  -635.949267    2      1      
iter:  19  12:04:02  -7.10  -5.40  -635.949254    2      1      
iter:  20  12:06:19  -7.37  -5.28  -635.949324    2      1      
iter:  21  12:08:29  -7.54  -5.08  -635.949252    2      1      

Converged after 21 iterations.

Dipole moment: (-59.241977, -42.793390, -0.500066) |e|*Ang

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

Kinetic:       +205.923830
Potential:     -417.850119
External:        +0.000000
XC:            -436.327737
Entropy (-ST):   -1.249597
Local:          +12.929572
--------------------------
Free energy:   -636.574051
Extrapolated:  -635.949252

Fermi level: -5.33790

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.20891    0.04797
  0   319     -5.15973    0.03202
  0   320     -5.15254    0.03010
  0   321     -5.14836    0.02903

  1   318     -5.45303    0.33767
  1   319     -5.43404    0.32151
  1   320     -5.41008    0.29912
  1   321     -5.35422    0.24032



Forces in eV/Ang:
  0 O    -0.00000    0.00662    0.77760
  1 Mo    0.00000   -0.01868   -3.07918
  2 Mo    0.00000   -0.00338    2.34903
  3 O     2.47146    0.00140   -0.40971
  4 O    -2.47146    0.00140   -0.40971
  5 O     0.00000   -0.01639    2.32115
  6 O     0.00000    0.00104   -3.03708
  7 Mo    0.00000   -0.17994   -0.17395
  8 Mo   -0.00000    0.05492   -0.17936
  9 O     2.62426    0.01951   -0.23347
 10 O    -2.62426    0.01951   -0.23347
 11 O     0.00000   -0.03135    2.19862
 12 O    -0.00000    0.04386    0.02781
 13 Mo    0.00000   -0.17382   -0.03869
 14 Mo    0.00000   -0.00251   -0.01107
 15 O    -0.01647    0.01366    0.03560
 16 O     0.01647    0.01366    0.03560
 17 O     0.00000   -0.01049    0.62453
 18 O     0.00000   -0.00493   -0.05136
 19 Mo   -0.00000    0.01969    0.10539
 20 Mo    0.00000   -0.18990   -1.34875
 21 O    -0.12052    0.14671    0.20651
 22 O     0.12052    0.14671    0.20651
 23 O     0.00000   -0.01493   -0.07958
 24 O     0.00000   -0.00219    0.77275
 25 Mo    0.00000   -0.00793   -3.11358
 26 Mo    0.00000   -0.00237    2.35913
 27 O     2.47580   -0.00067   -0.41123
 28 O    -2.47580   -0.00067   -0.41123
 29 O    -0.00000    0.00706    2.30495
 30 O     0.00000   -0.01780   -3.01593
 31 Mo   -0.00000    0.25881   -0.08930
 32 Mo    0.00000   -0.00852    0.01067
 33 O     2.61460   -0.03188   -0.25298
 34 O    -2.61460   -0.03188   -0.25298
 35 O    -0.00000    0.03090    2.21988
 36 O     0.00000   -0.04031    0.05393
 37 Mo   -0.00000    0.00424   -0.11609
 38 Mo   -0.00000    0.01036   -0.01557
 39 O    -0.01107   -0.00476    0.04254
 40 O     0.01107   -0.00476    0.04254
 41 O    -0.00000    0.05458    0.29342
 42 O     0.00000   -0.02546   -0.02753
 43 Mo   -0.00000    0.02944    0.05213
 44 Mo   -0.00000    1.79082    0.94341
 45 O    -0.33473   -0.09097    0.37142
 46 O     0.33473   -0.09097    0.37142
 47 O     0.00000   -0.09089    0.00876
 48 O     0.00000   -0.00271    0.76636
 49 Mo   -0.00000    0.01838   -3.10077
 50 Mo   -0.00000    0.00433    2.34104
 51 O     2.47006    0.00016   -0.41241
 52 O    -2.47006    0.00016   -0.41241
 53 O    -0.00000    0.01640    2.31319
 54 O    -0.00000    0.00641   -3.01165
 55 Mo    0.00000   -0.03030    0.12826
 56 Mo    0.00000   -0.02272   -0.05669
 57 O     2.60625    0.02593   -0.26413
 58 O    -2.60625    0.02593   -0.26413
 59 O     0.00000   -0.07444    2.43489
 60 O     0.00000   -0.01000    0.03116
 61 Mo   -0.00000    0.07002    0.04585
 62 Mo    0.00000    0.00202   -0.01231
 63 O     0.00060    0.00174    0.00458
 64 O    -0.00060    0.00174    0.00458
 65 O    -0.00000    0.16403   -0.14617
 66 O    -0.00000    0.02016    0.01604
 67 Mo   -0.00000    0.11747    0.07356
 68 Mo    0.00000   -0.30162    0.18307
 69 O     0.52208    0.28824   -0.60202
 70 O    -0.52208    0.28824   -0.60202
 71 O     0.00000   -0.06711   -0.08726
 72 N    -0.00000    1.49011    6.79548
 73 N     0.00000   -3.12207   -4.62774
 74 O     0.00000   -0.64284   -2.86460

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.417034   26.089213    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.036570   27.072862    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.792431   24.573600    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:13:33  -2.77   +inf  -635.987844    3      1      
iter:   2  12:15:49  -3.11  -2.94  -636.372764    3      1      
iter:   3  12:18:05  -3.48  -2.27  -635.966203    3      1      
iter:   4  12:20:21  -3.80  -3.17  -635.959562    3      1      
iter:   5  12:22:38  -4.09  -3.77  -635.957885    3      1      
iter:   6  12:24:54  -4.24  -3.82  -635.958203    3      1      
iter:   7  12:27:11  -4.52  -4.04  -635.957520    2      1      
iter:   8  12:29:27  -4.59  -3.93  -635.957904    2      1      
iter:   9  12:31:43  -4.77  -4.33  -635.957910    3      1      
iter:  10  12:33:55  -5.06  -4.41  -635.958006    3      1      
iter:  11  12:36:12  -5.36  -4.41  -635.957728    2      1      
iter:  12  12:38:27  -5.61  -4.53  -635.957960    2      1      
iter:  13  12:40:44  -6.02  -4.61  -635.957747    2      1      
iter:  14  12:43:00  -6.14  -4.57  -635.958126    2      1      
iter:  15  12:45:16  -6.34  -4.36  -635.957913    2      1      
iter:  16  12:47:32  -6.57  -4.87  -635.957872    2      1      
iter:  17  12:49:48  -6.74  -4.94  -635.957917    2      1      
iter:  18  12:52:05  -7.00  -5.00  -635.957855    2      1      
iter:  19  12:54:19  -7.11  -5.24  -635.957926    2      1      
iter:  20  12:56:35  -7.31  -5.05  -635.957839    2      1      
iter:  21  12:58:49  -7.51  -5.12  -635.957898    2      1      

Converged after 21 iterations.

Dipole moment: (-59.242028, -42.796760, -0.492263) |e|*Ang

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

Kinetic:       +205.053907
Potential:     -417.167478
External:        +0.000000
XC:            -436.151115
Entropy (-ST):   -1.249576
Local:          +12.931576
--------------------------
Free energy:   -636.582686
Extrapolated:  -635.957898

Fermi level: -5.33057

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.20143    0.04791
  0   319     -5.15298    0.03218
  0   320     -5.14510    0.03007
  0   321     -5.14140    0.02912

  1   318     -5.44569    0.33766
  1   319     -5.42664    0.32145
  1   320     -5.40277    0.29913
  1   321     -5.34676    0.24017



Forces in eV/Ang:
  0 O    -0.00000    0.00661    0.77747
  1 Mo    0.00000   -0.01855   -3.07925
  2 Mo    0.00000   -0.00338    2.34866
  3 O     2.47115    0.00140   -0.40981
  4 O    -2.47115    0.00140   -0.40981
  5 O     0.00000   -0.01635    2.32105
  6 O     0.00000    0.00103   -3.03731
  7 Mo    0.00000   -0.17993   -0.17420
  8 Mo   -0.00000    0.05497   -0.18026
  9 O     2.62425    0.01953   -0.23356
 10 O    -2.62425    0.01953   -0.23356
 11 O     0.00000   -0.03129    2.19835
 12 O    -0.00000    0.04494    0.02878
 13 Mo    0.00000   -0.17325   -0.03946
 14 Mo    0.00000   -0.00250   -0.01086
 15 O    -0.01632    0.01360    0.03542
 16 O     0.01632    0.01360    0.03542
 17 O     0.00000   -0.01095    0.62402
 18 O     0.00000   -0.00477   -0.05157
 19 Mo   -0.00000    0.01990    0.10516
 20 Mo    0.00000   -0.19647   -1.34782
 21 O    -0.11960    0.14650    0.20596
 22 O     0.11960    0.14650    0.20596
 23 O     0.00000   -0.01508   -0.07872
 24 O     0.00000   -0.00217    0.77271
 25 Mo    0.00000   -0.00813   -3.11364
 26 Mo    0.00000   -0.00238    2.35875
 27 O     2.47550   -0.00067   -0.41134
 28 O    -2.47550   -0.00067   -0.41134
 29 O    -0.00000    0.00708    2.30500
 30 O     0.00000   -0.01777   -3.01618
 31 Mo   -0.00000    0.25880   -0.08946
 32 Mo    0.00000   -0.00835    0.01007
 33 O     2.61460   -0.03188   -0.25311
 34 O    -2.61460   -0.03188   -0.25311
 35 O    -0.00000    0.03086    2.21990
 36 O     0.00000   -0.04022    0.05458
 37 Mo    0.00000   -0.00096   -0.11730
 38 Mo   -0.00000    0.01050   -0.01570
 39 O    -0.01093   -0.00459    0.04260
 40 O     0.01093   -0.00459    0.04260
 41 O    -0.00000    0.05540    0.30362
 42 O     0.00000   -0.02616   -0.02795
 43 Mo   -0.00000    0.03057    0.05180
 44 Mo   -0.00000    1.84283    1.00643
 45 O    -0.33737   -0.09189    0.37199
 46 O     0.33737   -0.09189    0.37199
 47 O     0.00000   -0.09220    0.00915
 48 O     0.00000   -0.00273    0.76632
 49 Mo   -0.00000    0.01846   -3.10094
 50 Mo   -0.00000    0.00434    2.34066
 51 O     2.46975    0.00015   -0.41251
 52 O    -2.46975    0.00015   -0.41251
 53 O    -0.00000    0.01635    2.31305
 54 O    -0.00000    0.00639   -3.01190
 55 Mo    0.00000   -0.03033    0.12796
 56 Mo    0.00000   -0.02299   -0.05734
 57 O     2.60636    0.02594   -0.26426
 58 O    -2.60636    0.02594   -0.26426
 59 O     0.00000   -0.07440    2.43489
 60 O     0.00000   -0.01096    0.03151
 61 Mo   -0.00000    0.07376    0.04725
 62 Mo    0.00000    0.00197   -0.01206
 63 O     0.00071    0.00160    0.00463
 64 O    -0.00071    0.00160    0.00463
 65 O    -0.00000    0.16711   -0.14884
 66 O    -0.00000    0.02109    0.01532
 67 Mo   -0.00000    0.11926    0.07389
 68 Mo    0.00000   -0.30963    0.18943
 69 O     0.54223    0.29713   -0.62621
 70 O    -0.54223    0.29713   -0.62621
 71 O     0.00000   -0.06836   -0.08845
 72 N    -0.00000    1.90379    6.93209
 73 N     0.00000   -3.41775   -4.83755
 74 O     0.00000   -0.78935   -2.74824

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.399689   26.091086    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.037142   27.067287    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.807830   24.569119    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:03:51  -2.76   +inf  -635.972540    3      1      
iter:   2  13:06:08  -3.28  -3.12  -636.062996    3      1      
iter:   3  13:08:24  -3.61  -2.55  -635.972916    3      1      
iter:   4  13:10:41  -3.90  -3.11  -635.960185    3      1      
iter:   5  13:12:57  -4.11  -3.79  -635.958592    3      1      
iter:   6  13:15:14  -4.27  -3.76  -635.959125    3      1      
iter:   7  13:17:30  -4.56  -4.04  -635.958341    2      1      
iter:   8  13:19:46  -4.59  -3.90  -635.958871    2      1      
iter:   9  13:22:03  -4.85  -4.29  -635.958726    3      1      
iter:  10  13:24:19  -5.13  -4.37  -635.958608    3      1      
iter:  11  13:26:35  -5.41  -4.19  -635.958767    3      1      
iter:  12  13:28:52  -5.65  -4.35  -635.958666    2      1      
iter:  13  13:31:03  -5.96  -4.58  -635.959028    2      1      
iter:  14  13:33:17  -6.24  -4.42  -635.958619    2      1      
iter:  15  13:35:33  -6.40  -4.57  -635.958844    2      1      
iter:  16  13:37:50  -6.46  -4.78  -635.958788    2      1      
iter:  17  13:40:06  -6.89  -4.92  -635.958764    2      1      
iter:  18  13:42:23  -7.06  -4.91  -635.958836    2      1      
iter:  19  13:44:39  -7.20  -4.89  -635.958758    2      1      
iter:  20  13:46:54  -7.43  -5.22  -635.958819    2      1      

Converged after 20 iterations.

Dipole moment: (-59.242074, -42.800242, -0.484298) |e|*Ang

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

Kinetic:       +204.177537
Potential:     -416.475465
External:        +0.000000
XC:            -435.969885
Entropy (-ST):   -1.249622
Local:          +12.933805
--------------------------
Free energy:   -636.583630
Extrapolated:  -635.958819

Fermi level: -5.32300

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.19378    0.04789
  0   319     -5.14591    0.03232
  0   320     -5.13747    0.03006
  0   321     -5.13418    0.02921

  1   318     -5.43812    0.33766
  1   319     -5.41909    0.32148
  1   320     -5.39513    0.29907
  1   321     -5.33911    0.24009



Forces in eV/Ang:
  0 O    -0.00000    0.00661    0.77723
  1 Mo    0.00000   -0.01843   -3.07952
  2 Mo    0.00000   -0.00339    2.34833
  3 O     2.47095    0.00141   -0.41000
  4 O    -2.47095    0.00141   -0.41000
  5 O     0.00000   -0.01631    2.32085
  6 O     0.00000    0.00102   -3.03772
  7 Mo    0.00000   -0.17989   -0.17443
  8 Mo   -0.00000    0.05501   -0.18124
  9 O     2.62439    0.01956   -0.23351
 10 O    -2.62439    0.01956   -0.23351
 11 O     0.00000   -0.03125    2.19832
 12 O    -0.00000    0.04597    0.02986
 13 Mo    0.00000   -0.17258   -0.03981
 14 Mo    0.00000   -0.00245   -0.01014
 15 O    -0.01615    0.01351    0.03559
 16 O     0.01615    0.01351    0.03559
 17 O     0.00000   -0.01133    0.62395
 18 O     0.00000   -0.00449   -0.05152
 19 Mo   -0.00000    0.02021    0.10506
 20 Mo    0.00000   -0.20375   -1.34749
 21 O    -0.11905    0.14623    0.20560
 22 O     0.11905    0.14623    0.20560
 23 O     0.00000   -0.01552   -0.07818
 24 O     0.00000   -0.00215    0.77257
 25 Mo    0.00000   -0.00834   -3.11392
 26 Mo    0.00000   -0.00239    2.35843
 27 O     2.47530   -0.00067   -0.41154
 28 O    -2.47530   -0.00067   -0.41154
 29 O    -0.00000    0.00710    2.30495
 30 O     0.00000   -0.01775   -3.01661
 31 Mo   -0.00000    0.25877   -0.08961
 32 Mo    0.00000   -0.00818    0.00942
 33 O     2.61477   -0.03186   -0.25311
 34 O    -2.61477   -0.03186   -0.25311
 35 O    -0.00000    0.03080    2.22018
 36 O     0.00000   -0.04012    0.05534
 37 Mo    0.00000   -0.00613   -0.11800
 38 Mo   -0.00000    0.01060   -0.01506
 39 O    -0.01078   -0.00442    0.04296
 40 O     0.01078   -0.00442    0.04296
 41 O    -0.00000    0.05584    0.31494
 42 O     0.00000   -0.02701   -0.02849
 43 Mo   -0.00000    0.03185    0.05072
 44 Mo   -0.00000    1.90158    1.07089
 45 O    -0.33998   -0.09259    0.37265
 46 O     0.33998   -0.09259    0.37265
 47 O     0.00000   -0.09332    0.00932
 48 O     0.00000   -0.00276    0.76618
 49 Mo   -0.00000    0.01854   -3.10132
 50 Mo   -0.00000    0.00435    2.34033
 51 O     2.46954    0.00015   -0.41271
 52 O    -2.46954    0.00015   -0.41271
 53 O    -0.00000    0.01629    2.31280
 54 O    -0.00000    0.00637   -3.01230
 55 Mo    0.00000   -0.03036    0.12766
 56 Mo    0.00000   -0.02325   -0.05808
 57 O     2.60664    0.02595   -0.26425
 58 O    -2.60664    0.02595   -0.26425
 59 O     0.00000   -0.07435    2.43517
 60 O     0.00000   -0.01192    0.03201
 61 Mo   -0.00000    0.07762    0.04926
 62 Mo    0.00000    0.00195   -0.01118
 63 O     0.00077    0.00148    0.00499
 64 O    -0.00077    0.00148    0.00499
 65 O    -0.00000    0.17018   -0.15143
 66 O    -0.00000    0.02209    0.01460
 67 Mo   -0.00000    0.12117    0.07383
 68 Mo    0.00000   -0.31887    0.19710
 69 O     0.56215    0.30565   -0.65041
 70 O    -0.56215    0.30565   -0.65041
 71 O     0.00000   -0.06961   -0.08979
 72 N    -0.00000    2.30004    7.03108
 73 N     0.00000   -3.70090   -5.02692
 74 O     0.00000   -0.91453   -2.66175

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.382339   26.092953    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.037712   27.061712    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.823220   24.564646    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:51:58  -2.76   +inf  -635.970512    4      1      
iter:   2  13:54:14  -3.26  -3.04  -636.061424    4      1      
iter:   3  13:56:30  -3.57  -2.55  -635.984322    3      1      
iter:   4  13:58:45  -3.90  -2.92  -635.953171    3      1      
iter:   5  14:00:56  -4.11  -3.77  -635.951684    3      1      
iter:   6  14:03:12  -4.27  -3.76  -635.952138    3      1      
iter:   7  14:05:29  -4.57  -4.03  -635.951409    2      1      
iter:   8  14:07:44  -4.58  -3.90  -635.952367    2      1      
iter:   9  14:10:01  -4.95  -4.01  -635.951375    3      1      
iter:  10  14:12:17  -5.14  -3.92  -635.951830    2      1      
iter:  11  14:14:33  -5.37  -4.35  -635.951506    3      1      
iter:  12  14:16:49  -5.53  -4.30  -635.951619    2      1      
iter:  13  14:19:05  -5.90  -4.48  -635.951958    2      1      
iter:  14  14:21:18  -6.23  -4.51  -635.951732    2      1      
iter:  15  14:23:31  -6.36  -4.69  -635.951753    2      1      
iter:  16  14:25:46  -6.51  -4.80  -635.952023    2      1      
iter:  17  14:28:02  -6.74  -4.48  -635.951726    2      1      
iter:  18  14:30:18  -6.94  -4.85  -635.951815    2      1      
iter:  19  14:32:32  -7.29  -5.23  -635.951770    2      1      
iter:  20  14:34:45  -7.56  -5.39  -635.951807    2      1      

Converged after 20 iterations.

Dipole moment: (-59.242128, -42.803560, -0.477278) |e|*Ang

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

Kinetic:       +203.270000
Potential:     -415.752611
External:        +0.000000
XC:            -435.779711
Entropy (-ST):   -1.249790
Local:          +12.935410
--------------------------
Free energy:   -636.576702
Extrapolated:  -635.951807

Fermi level: -5.31611

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.18700    0.04792
  0   319     -5.13950    0.03245
  0   320     -5.13056    0.03005
  0   321     -5.12768    0.02931

  1   318     -5.43115    0.33759
  1   319     -5.41225    0.32151
  1   320     -5.38804    0.29886
  1   321     -5.33231    0.24018



Forces in eV/Ang:
  0 O    -0.00000    0.00661    0.77695
  1 Mo    0.00000   -0.01830   -3.07899
  2 Mo    0.00000   -0.00339    2.34874
  3 O     2.47125    0.00142   -0.40988
  4 O    -2.47125    0.00142   -0.40988
  5 O     0.00000   -0.01628    2.32114
  6 O     0.00000    0.00100   -3.03747
  7 Mo    0.00000   -0.17984   -0.17439
  8 Mo   -0.00000    0.05507   -0.18193
  9 O     2.62438    0.01958   -0.23339
 10 O    -2.62438    0.01958   -0.23339
 11 O     0.00000   -0.03122    2.19805
 12 O    -0.00000    0.04697    0.03090
 13 Mo    0.00000   -0.17181   -0.04010
 14 Mo    0.00000   -0.00245   -0.00949
 15 O    -0.01615    0.01341    0.03563
 16 O     0.01615    0.01341    0.03563
 17 O     0.00000   -0.01189    0.62367
 18 O     0.00000   -0.00427   -0.05167
 19 Mo   -0.00000    0.02054    0.10423
 20 Mo    0.00000   -0.21080   -1.34677
 21 O    -0.11839    0.14585    0.20483
 22 O     0.11839    0.14585    0.20483
 23 O     0.00000   -0.01580   -0.07816
 24 O     0.00000   -0.00213    0.77238
 25 Mo    0.00000   -0.00854   -3.11338
 26 Mo    0.00000   -0.00239    2.35885
 27 O     2.47561   -0.00067   -0.41143
 28 O    -2.47561   -0.00067   -0.41143
 29 O    -0.00000    0.00713    2.30536
 30 O     0.00000   -0.01777   -3.01636
 31 Mo   -0.00000    0.25875   -0.08945
 32 Mo    0.00000   -0.00800    0.00901
 33 O     2.61480   -0.03186   -0.25302
 34 O    -2.61480   -0.03186   -0.25302
 35 O    -0.00000    0.03075    2.22018
 36 O     0.00000   -0.03999    0.05604
 37 Mo    0.00000   -0.01126   -0.11875
 38 Mo   -0.00000    0.01070   -0.01447
 39 O    -0.01079   -0.00428    0.04313
 40 O     0.01079   -0.00428    0.04313
 41 O    -0.00000    0.05599    0.32547
 42 O     0.00000   -0.02783   -0.02919
 43 Mo   -0.00000    0.03291    0.04918
 44 Mo   -0.00000    1.96170    1.13667
 45 O    -0.34258   -0.09291    0.37324
 46 O     0.34258   -0.09291    0.37324
 47 O     0.00000   -0.09436    0.00875
 48 O     0.00000   -0.00278    0.76598
 49 Mo   -0.00000    0.01862   -3.10089
 50 Mo   -0.00000    0.00436    2.34072
 51 O     2.46984    0.00014   -0.41259
 52 O    -2.46984    0.00014   -0.41259
 53 O    -0.00000    0.01624    2.31306
 54 O    -0.00000    0.00640   -3.01204
 55 Mo    0.00000   -0.03041    0.12764
 56 Mo    0.00000   -0.02353   -0.05858
 57 O     2.60679    0.02596   -0.26417
 58 O    -2.60679    0.02596   -0.26417
 59 O     0.00000   -0.07429    2.43520
 60 O     0.00000   -0.01293    0.03243
 61 Mo   -0.00000    0.08154    0.05115
 62 Mo    0.00000    0.00199   -0.01039
 63 O     0.00068    0.00143    0.00512
 64 O    -0.00068    0.00143    0.00512
 65 O    -0.00000    0.17328   -0.15399
 66 O    -0.00000    0.02311    0.01374
 67 Mo   -0.00000    0.12338    0.07287
 68 Mo    0.00000   -0.32639    0.20326
 69 O     0.58395    0.31455   -0.67471
 70 O    -0.58395    0.31455   -0.67471
 71 O     0.00000   -0.07102   -0.09172
 72 N    -0.00000    2.72137    7.20089
 73 N     0.00000   -4.00491   -5.26219
 74 O     0.00000   -1.04821   -2.58871

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.364982   26.096999    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.037745   27.057302    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.839534   24.562894    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:39:49  -2.75   +inf  -635.983293    4      1      
iter:   2  14:42:04  -3.05  -2.87  -636.433041    3      1      
iter:   3  14:44:20  -3.44  -2.23  -635.962516    3      1      
iter:   4  14:46:36  -3.77  -2.95  -635.942727    3      1      
iter:   5  14:48:51  -4.08  -3.70  -635.940422    3      1      
iter:   6  14:51:07  -4.22  -3.73  -635.940829    3      1      
iter:   7  14:53:22  -4.60  -4.02  -635.940233    2      1      
iter:   8  14:55:35  -4.68  -3.89  -635.941395    2      1      
iter:   9  14:57:50  -4.90  -3.93  -635.940197    3      1      
iter:  10  15:00:05  -5.11  -3.95  -635.940599    2      1      
iter:  11  15:02:21  -5.42  -4.28  -635.940585    3      1      
iter:  12  15:04:37  -5.59  -4.39  -635.940334    2      1      
iter:  13  15:06:54  -5.87  -4.41  -635.940541    2      1      
iter:  14  15:09:10  -6.18  -4.56  -635.940355    2      1      
iter:  15  15:11:26  -6.37  -4.45  -635.940690    2      1      
iter:  16  15:13:41  -6.76  -4.62  -635.940480    2      1      
iter:  17  15:15:57  -6.81  -4.68  -635.940586    2      1      
iter:  18  15:18:07  -7.01  -4.83  -635.940588    2      1      
iter:  19  15:20:23  -7.24  -5.00  -635.940554    2      1      
iter:  20  15:22:39  -7.53  -5.11  -635.940569    2      1      

Converged after 20 iterations.

Dipole moment: (-59.242219, -42.807663, -0.472563) |e|*Ang

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

Kinetic:       +202.216618
Potential:     -414.905019
External:        +0.000000
XC:            -435.567105
Entropy (-ST):   -1.249976
Local:          +12.939925
--------------------------
Free energy:   -636.565557
Extrapolated:  -635.940569

Fermi level: -5.31158

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.18245    0.04792
  0   319     -5.13548    0.03259
  0   320     -5.12608    0.03007
  0   321     -5.12363    0.02943

  1   318     -5.42654    0.33753
  1   319     -5.40767    0.32147
  1   320     -5.38337    0.29873
  1   321     -5.32775    0.24015



Forces in eV/Ang:
  0 O    -0.00000    0.00659    0.77661
  1 Mo    0.00000   -0.01817   -3.07877
  2 Mo    0.00000   -0.00339    2.34886
  3 O     2.47129    0.00142   -0.40987
  4 O    -2.47129    0.00142   -0.40987
  5 O     0.00000   -0.01624    2.32115
  6 O     0.00000    0.00098   -3.03724
  7 Mo    0.00000   -0.17980   -0.17427
  8 Mo   -0.00000    0.05513   -0.18266
  9 O     2.62430    0.01961   -0.23328
 10 O    -2.62430    0.01961   -0.23328
 11 O     0.00000   -0.03118    2.19793
 12 O    -0.00000    0.04812    0.03207
 13 Mo    0.00000   -0.17097   -0.04088
 14 Mo    0.00000   -0.00235   -0.00918
 15 O    -0.01621    0.01327    0.03550
 16 O     0.01621    0.01327    0.03550
 17 O     0.00000   -0.01235    0.62294
 18 O     0.00000   -0.00397   -0.05201
 19 Mo   -0.00000    0.02053    0.10508
 20 Mo    0.00000   -0.21812   -1.34537
 21 O    -0.11779    0.14571    0.20416
 22 O     0.11779    0.14571    0.20416
 23 O     0.00000   -0.01643   -0.07746
 24 O     0.00000   -0.00209    0.77217
 25 Mo    0.00000   -0.00876   -3.11314
 26 Mo    0.00000   -0.00240    2.35896
 27 O     2.47565   -0.00067   -0.41143
 28 O    -2.47565   -0.00067   -0.41143
 29 O    -0.00000    0.00715    2.30555
 30 O     0.00000   -0.01777   -3.01618
 31 Mo   -0.00000    0.25873   -0.08921
 32 Mo    0.00000   -0.00782    0.00848
 33 O     2.61472   -0.03184   -0.25292
 34 O    -2.61472   -0.03184   -0.25292
 35 O    -0.00000    0.03066    2.22029
 36 O     0.00000   -0.03989    0.05700
 37 Mo    0.00000   -0.01709   -0.12003
 38 Mo   -0.00000    0.01080   -0.01435
 39 O    -0.01073   -0.00406    0.04325
 40 O     0.01073   -0.00406    0.04325
 41 O    -0.00000    0.05574    0.33947
 42 O     0.00000   -0.02882   -0.02992
 43 Mo   -0.00000    0.03480    0.04820
 44 Mo   -0.00000    2.05599    1.27900
 45 O    -0.34647   -0.09126    0.37484
 46 O     0.34647   -0.09126    0.37484
 47 O     0.00000   -0.09504    0.00822
 48 O     0.00000   -0.00281    0.76576
 49 Mo   -0.00000    0.01871   -3.10077
 50 Mo   -0.00000    0.00437    2.34083
 51 O     2.46988    0.00014   -0.41258
 52 O    -2.46988    0.00014   -0.41258
 53 O    -0.00000    0.01619    2.31303
 54 O    -0.00000    0.00642   -3.01184
 55 Mo    0.00000   -0.03046    0.12770
 56 Mo    0.00000   -0.02384   -0.05911
 57 O     2.60684    0.02597   -0.26407
 58 O    -2.60684    0.02597   -0.26407
 59 O     0.00000   -0.07423    2.43534
 60 O     0.00000   -0.01404    0.03296
 61 Mo   -0.00000    0.08616    0.05272
 62 Mo    0.00000    0.00195   -0.01004
 63 O     0.00059    0.00130    0.00524
 64 O    -0.00059    0.00130    0.00524
 65 O    -0.00000    0.17658   -0.15711
 66 O    -0.00000    0.02423    0.01312
 67 Mo   -0.00000    0.12435    0.07468
 68 Mo    0.00000   -0.33693    0.21506
 69 O     0.60286    0.31942   -0.69788
 70 O    -0.60286    0.31942   -0.69788
 71 O     0.00000   -0.07221   -0.09357
 72 N    -0.00000    3.00867    7.24890
 73 N     0.00000   -4.27670   -5.41979
 74 O     0.00000   -1.24683   -2.59436

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.347503   26.100822    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.037715   27.052690    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.855844   24.560909    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:30:21  -2.76   +inf  -635.956134    4      1      
iter:   2  15:32:38  -3.12  -2.92  -636.289422    3      1      
iter:   3  15:34:54  -3.50  -2.30  -635.940984    3      1      
iter:   4  15:37:10  -3.82  -2.98  -635.922889    3      1      
iter:   5  15:39:26  -4.12  -3.69  -635.920328    3      1      
iter:   6  15:41:43  -4.25  -3.69  -635.920839    3      1      
iter:   7  15:43:59  -4.67  -4.02  -635.920220    2      1      
iter:   8  15:46:16  -4.70  -3.87  -635.920992    2      1      
iter:   9  15:48:32  -4.96  -4.08  -635.920269    3      1      
iter:  10  15:50:49  -5.23  -4.06  -635.920679    2      1      
iter:  11  15:53:05  -5.49  -4.23  -635.920319    3      1      
iter:  12  15:55:22  -5.76  -4.31  -635.920254    2      1      
iter:  13  15:57:37  -6.04  -4.33  -635.920834    2      1      
iter:  14  15:59:52  -6.39  -4.30  -635.920422    2      1      
iter:  15  16:02:09  -6.65  -4.61  -635.920645    2      1      
iter:  16  16:04:26  -6.87  -4.65  -635.920434    2      1      
iter:  17  16:06:43  -6.90  -4.62  -635.920577    2      1      
iter:  18  16:08:59  -7.15  -4.88  -635.920570    2      1      
iter:  19  16:11:16  -7.34  -4.94  -635.920514    2      1      
iter:  20  16:13:33  -7.71  -5.17  -635.920549    2      1      

Converged after 20 iterations.

Dipole moment: (-59.242322, -42.811701, -0.467701) |e|*Ang

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

Kinetic:       +201.161543
Potential:     -414.052168
External:        +0.000000
XC:            -435.350570
Entropy (-ST):   -1.250207
Local:          +12.945749
--------------------------
Free energy:   -636.545652
Extrapolated:  -635.920549

Fermi level: -5.30692

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.17783    0.04793
  0   319     -5.13129    0.03272
  0   320     -5.12160    0.03011
  0   321     -5.11934    0.02953

  1   318     -5.42186    0.33751
  1   319     -5.40309    0.32154
  1   320     -5.37854    0.29856
  1   321     -5.32311    0.24017



Forces in eV/Ang:
  0 O    -0.00000    0.00658    0.77641
  1 Mo    0.00000   -0.01804   -3.07886
  2 Mo    0.00000   -0.00340    2.34864
  3 O     2.47132    0.00142   -0.40993
  4 O    -2.47132    0.00142   -0.40993
  5 O     0.00000   -0.01621    2.32138
  6 O     0.00000    0.00098   -3.03735
  7 Mo    0.00000   -0.17976   -0.17433
  8 Mo   -0.00000    0.05519   -0.18350
  9 O     2.62446    0.01962   -0.23317
 10 O    -2.62446    0.01962   -0.23317
 11 O     0.00000   -0.03116    2.19779
 12 O    -0.00000    0.04921    0.03327
 13 Mo    0.00000   -0.17004   -0.04110
 14 Mo    0.00000   -0.00230   -0.00824
 15 O    -0.01617    0.01314    0.03558
 16 O     0.01617    0.01314    0.03558
 17 O     0.00000   -0.01281    0.62242
 18 O     0.00000   -0.00361   -0.05227
 19 Mo   -0.00000    0.02077    0.10623
 20 Mo    0.00000   -0.22565   -1.34179
 21 O    -0.11751    0.14538    0.20347
 22 O     0.11751    0.14538    0.20347
 23 O     0.00000   -0.01672   -0.07727
 24 O     0.00000   -0.00207    0.77208
 25 Mo    0.00000   -0.00899   -3.11323
 26 Mo    0.00000   -0.00240    2.35876
 27 O     2.47569   -0.00067   -0.41150
 28 O    -2.47569   -0.00067   -0.41150
 29 O    -0.00000    0.00718    2.30591
 30 O     0.00000   -0.01776   -3.01632
 31 Mo   -0.00000    0.25873   -0.08917
 32 Mo    0.00000   -0.00764    0.00787
 33 O     2.61490   -0.03182   -0.25287
 34 O    -2.61490   -0.03182   -0.25287
 35 O    -0.00000    0.03059    2.22042
 36 O     0.00000   -0.03976    0.05793
 37 Mo    0.00000   -0.02267   -0.12076
 38 Mo   -0.00000    0.01091   -0.01349
 39 O    -0.01058   -0.00391    0.04356
 40 O     0.01058   -0.00391    0.04356
 41 O    -0.00000    0.05539    0.35336
 42 O     0.00000   -0.02975   -0.03098
 43 Mo   -0.00000    0.03682    0.04772
 44 Mo   -0.00000    2.14422    1.40690
 45 O    -0.34991   -0.08969    0.37715
 46 O     0.34991   -0.08969    0.37715
 47 O     0.00000   -0.09531    0.00798
 48 O     0.00000   -0.00284    0.76565
 49 Mo   -0.00000    0.01882   -3.10097
 50 Mo   -0.00000    0.00438    2.34061
 51 O     2.46991    0.00013   -0.41264
 52 O    -2.46991    0.00013   -0.41264
 53 O    -0.00000    0.01613    2.31323
 54 O    -0.00000    0.00641   -3.01194
 55 Mo    0.00000   -0.03052    0.12758
 56 Mo    0.00000   -0.02415   -0.05976
 57 O     2.60715    0.02597   -0.26400
 58 O    -2.60715    0.02597   -0.26400
 59 O     0.00000   -0.07415    2.43551
 60 O     0.00000   -0.01518    0.03355
 61 Mo   -0.00000    0.09068    0.05492
 62 Mo    0.00000    0.00192   -0.00915
 63 O     0.00060    0.00123    0.00553
 64 O    -0.00060    0.00123    0.00553
 65 O    -0.00000    0.17977   -0.16023
 66 O    -0.00000    0.02530    0.01221
 67 Mo   -0.00000    0.12547    0.07736
 68 Mo    0.00000   -0.34727    0.22821
 69 O     0.62207    0.32378   -0.72108
 70 O    -0.62207    0.32378   -0.72108
 71 O     0.00000   -0.07393   -0.09545
 72 N    -0.00000    3.39273    7.32742
 73 N     0.00000   -4.57478   -5.58024
 74 O     0.00000   -1.44556   -2.59067

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.328880   26.103462    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.036789   27.046682    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.872848   24.558196    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:20:33  -2.74   +inf  -635.953610    4      1      
iter:   2  16:22:50  -2.95  -2.79  -636.661046    4      1      
iter:   3  16:25:06  -3.36  -2.14  -635.921235    4      1      
iter:   4  16:27:23  -3.72  -2.88  -635.895470    3      1      
iter:   5  16:29:39  -4.09  -3.65  -635.892927    3      1      
iter:   6  16:31:55  -4.23  -3.73  -635.893135    3      1      
iter:   7  16:34:11  -4.67  -3.99  -635.892479    2      1      
iter:   8  16:36:24  -4.78  -3.88  -635.894211    2      1      
iter:   9  16:38:40  -4.94  -3.78  -635.892347    3      1      
iter:  10  16:40:55  -5.19  -3.89  -635.892757    2      1      
iter:  11  16:43:11  -5.68  -4.24  -635.892911    3      1      
iter:  12  16:45:28  -5.73  -4.24  -635.892622    2      1      
iter:  13  16:47:45  -6.00  -4.52  -635.892671    2      1      
iter:  14  16:50:00  -6.35  -4.59  -635.892654    2      1      
iter:  15  16:52:17  -6.51  -4.69  -635.893150    2      1      
iter:  16  16:54:31  -6.95  -4.29  -635.892631    2      1      
iter:  17  16:56:48  -7.12  -4.67  -635.892737    2      1      
iter:  18  16:59:05  -7.18  -4.90  -635.892749    2      1      
iter:  19  17:01:21  -7.44  -4.98  -635.892727    2      1      

Converged after 19 iterations.

Dipole moment: (-59.242407, -42.815684, -0.462549) |e|*Ang

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

Kinetic:       +200.124677
Potential:     -413.208865
External:        +0.000000
XC:            -435.133523
Entropy (-ST):   -1.250454
Local:          +12.950211
--------------------------
Free energy:   -636.517954
Extrapolated:  -635.892727

Fermi level: -5.30190

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.17281    0.04793
  0   319     -5.12683    0.03288
  0   320     -5.11681    0.03017
  0   321     -5.11470    0.02962

  1   318     -5.41673    0.33742
  1   319     -5.39797    0.32145
  1   320     -5.37338    0.29842
  1   321     -5.31808    0.24016



Forces in eV/Ang:
  0 O    -0.00000    0.00657    0.77624
  1 Mo    0.00000   -0.01789   -3.07829
  2 Mo    0.00000   -0.00339    2.34936
  3 O     2.47151    0.00143   -0.40966
  4 O    -2.47151    0.00143   -0.40966
  5 O     0.00000   -0.01615    2.32163
  6 O     0.00000    0.00098   -3.03684
  7 Mo    0.00000   -0.17973   -0.17414
  8 Mo   -0.00000    0.05525   -0.18423
  9 O     2.62427    0.01967   -0.23304
 10 O    -2.62427    0.01967   -0.23304
 11 O     0.00000   -0.03113    2.19752
 12 O    -0.00000    0.05029    0.03437
 13 Mo    0.00000   -0.16908   -0.04200
 14 Mo    0.00000   -0.00222   -0.00808
 15 O    -0.01627    0.01298    0.03539
 16 O     0.01627    0.01298    0.03539
 17 O     0.00000   -0.01340    0.62197
 18 O     0.00000   -0.00315   -0.05277
 19 Mo   -0.00000    0.02123    0.10580
 20 Mo    0.00000   -0.23357   -1.34206
 21 O    -0.11692    0.14520    0.20193
 22 O     0.11692    0.14520    0.20193
 23 O     0.00000   -0.01739   -0.07722
 24 O     0.00000   -0.00205    0.77204
 25 Mo    0.00000   -0.00923   -3.11263
 26 Mo    0.00000   -0.00242    2.35950
 27 O     2.47589   -0.00068   -0.41123
 28 O    -2.47589   -0.00068   -0.41123
 29 O    -0.00000    0.00721    2.30634
 30 O     0.00000   -0.01777   -3.01583
 31 Mo   -0.00000    0.25873   -0.08891
 32 Mo    0.00000   -0.00744    0.00733
 33 O     2.61470   -0.03181   -0.25275
 34 O    -2.61470   -0.03181   -0.25275
 35 O    -0.00000    0.03053    2.22036
 36 O     0.00000   -0.03961    0.05879
 37 Mo    0.00000   -0.02852   -0.12199
 38 Mo   -0.00000    0.01099   -0.01369
 39 O    -0.01060   -0.00371    0.04368
 40 O     0.01060   -0.00371    0.04368
 41 O    -0.00000    0.05469    0.36706
 42 O     0.00000   -0.03087   -0.03168
 43 Mo   -0.00000    0.03851    0.04538
 44 Mo   -0.00000    2.23667    1.52332
 45 O    -0.35340   -0.08800    0.37745
 46 O     0.35340   -0.08800    0.37745
 47 O     0.00000   -0.09651    0.00670
 48 O     0.00000   -0.00286    0.76558
 49 Mo   -0.00000    0.01893   -3.10050
 50 Mo   -0.00000    0.00440    2.34132
 51 O     2.47010    0.00014   -0.41237
 52 O    -2.47010    0.00014   -0.41237
 53 O    -0.00000    0.01607    2.31343
 54 O    -0.00000    0.00641   -3.01145
 55 Mo    0.00000   -0.03058    0.12769
 56 Mo    0.00000   -0.02448   -0.06025
 57 O     2.60712    0.02597   -0.26389
 58 O    -2.60712    0.02597   -0.26389
 59 O     0.00000   -0.07410    2.43557
 60 O     0.00000   -0.01634    0.03398
 61 Mo   -0.00000    0.09560    0.05664
 62 Mo    0.00000    0.00190   -0.00914
 63 O     0.00051    0.00114    0.00558
 64 O    -0.00051    0.00114    0.00558
 65 O    -0.00000    0.18316   -0.16353
 66 O    -0.00000    0.02650    0.01131
 67 Mo   -0.00000    0.12667    0.07711
 68 Mo    0.00000   -0.35764    0.23899
 69 O     0.64405    0.32953   -0.74633
 70 O    -0.64405    0.32953   -0.74633
 71 O     0.00000   -0.07481   -0.09796
 72 N    -0.00000    3.78734    7.41215
 73 N     0.00000   -4.89733   -5.77243
 74 O     0.00000   -1.59496   -2.59952

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.309028   26.104615    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.034293   27.038980    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.891308   24.554696    ( 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  17:10:48  -2.72   +inf  -635.895946    4      1      
iter:   2  17:13:05  -3.12  -2.91  -636.263755    3      1      
iter:   3  17:15:21  -3.51  -2.27  -635.877356    3      1      
iter:   4  17:17:38  -3.83  -2.99  -635.861585    3      1      
iter:   5  17:19:50  -4.11  -3.60  -635.858069    3      1      
iter:   6  17:22:06  -4.26  -3.65  -635.858688    3      1      
iter:   7  17:24:23  -4.79  -4.00  -635.858040    2      1      
iter:   8  17:26:39  -4.80  -3.85  -635.858630    2      1      
iter:   9  17:28:56  -5.02  -4.15  -635.858256    3      1      
iter:  10  17:31:13  -5.29  -4.29  -635.858590    2      1      
iter:  11  17:33:29  -5.69  -4.26  -635.857979    3      1      
iter:  12  17:35:45  -6.07  -4.14  -635.858464    2      1      
iter:  13  17:38:01  -6.56  -4.50  -635.858302    2      1      
iter:  14  17:40:17  -6.66  -4.70  -635.858572    2      1      
iter:  15  17:42:33  -6.71  -4.50  -635.858316    2      1      
iter:  16  17:44:49  -7.12  -4.67  -635.858421    2      1      
iter:  17  17:47:00  -7.41  -4.84  -635.858400    2      1      

Converged after 17 iterations.

Dipole moment: (-59.242515, -42.819882, -0.456742) |e|*Ang

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

Kinetic:       +199.107893
Potential:     -412.375128
External:        +0.000000
XC:            -434.920525
Entropy (-ST):   -1.250653
Local:          +12.954685
--------------------------
Free energy:   -636.483727
Extrapolated:  -635.858400

Fermi level: -5.29639

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.16715    0.04788
  0   319     -5.12202    0.03308
  0   320     -5.11167    0.03027
  0   321     -5.10942    0.02968

  1   318     -5.41118    0.33740
  1   319     -5.39239    0.32139
  1   320     -5.36778    0.29834
  1   321     -5.31245    0.24003



Forces in eV/Ang:
  0 O    -0.00000    0.00656    0.77609
  1 Mo    0.00000   -0.01774   -3.07805
  2 Mo    0.00000   -0.00338    2.34937
  3 O     2.47127    0.00143   -0.40973
  4 O    -2.47127    0.00143   -0.40973
  5 O     0.00000   -0.01608    2.32149
  6 O     0.00000    0.00097   -3.03723
  7 Mo    0.00000   -0.17969   -0.17459
  8 Mo   -0.00000    0.05531   -0.18547
  9 O     2.62429    0.01969   -0.23309
 10 O    -2.62429    0.01969   -0.23309
 11 O     0.00000   -0.03108    2.19732
 12 O    -0.00000    0.05146    0.03571
 13 Mo    0.00000   -0.16783   -0.04274
 14 Mo    0.00000   -0.00216   -0.00730
 15 O    -0.01616    0.01288    0.03536
 16 O     0.01616    0.01288    0.03536
 17 O     0.00000   -0.01409    0.62154
 18 O     0.00000   -0.00275   -0.05294
 19 Mo   -0.00000    0.02122    0.10565
 20 Mo    0.00000   -0.24259   -1.34007
 21 O    -0.11600    0.14493    0.20052
 22 O     0.11600    0.14493    0.20052
 23 O     0.00000   -0.01808   -0.07631
 24 O     0.00000   -0.00202    0.77204
 25 Mo    0.00000   -0.00950   -3.11241
 26 Mo    0.00000   -0.00243    2.35950
 27 O     2.47565   -0.00067   -0.41131
 28 O    -2.47565   -0.00067   -0.41131
 29 O    -0.00000    0.00723    2.30637
 30 O     0.00000   -0.01774   -3.01627
 31 Mo   -0.00000    0.25872   -0.08925
 32 Mo    0.00000   -0.00721    0.00634
 33 O     2.61473   -0.03178   -0.25281
 34 O    -2.61473   -0.03178   -0.25281
 35 O    -0.00000    0.03045    2.22043
 36 O     0.00000   -0.03945    0.05990
 37 Mo    0.00000   -0.03478   -0.12313
 38 Mo   -0.00000    0.01114   -0.01329
 39 O    -0.01036   -0.00351    0.04396
 40 O     0.01036   -0.00351    0.04396
 41 O    -0.00000    0.05364    0.38087
 42 O     0.00000   -0.03191   -0.03227
 43 Mo   -0.00000    0.04060    0.04323
 44 Mo   -0.00000    2.33214    1.63467
 45 O    -0.35648   -0.08661    0.37927
 46 O     0.35648   -0.08661    0.37927
 47 O     0.00000   -0.09727    0.00697
 48 O     0.00000   -0.00290    0.76555
 49 Mo   -0.00000    0.01905   -3.10041
 50 Mo   -0.00000    0.00441    2.34132
 51 O     2.46986    0.00012   -0.41244
 52 O    -2.46986    0.00012   -0.41244
 53 O    -0.00000    0.01598    2.31327
 54 O    -0.00000    0.00639   -3.01186
 55 Mo    0.00000   -0.03064    0.12714
 56 Mo    0.00000   -0.02484   -0.06126
 57 O     2.60732    0.02597   -0.26397
 58 O    -2.60732    0.02597   -0.26397
 59 O     0.00000   -0.07401    2.43564
 60 O     0.00000   -0.01763    0.03456
 61 Mo   -0.00000    0.10084    0.05880
 62 Mo    0.00000    0.00182   -0.00841
 63 O     0.00066    0.00100    0.00589
 64 O    -0.00066    0.00100    0.00589
 65 O    -0.00000    0.18679   -0.16751
 66 O    -0.00000    0.02767    0.01094
 67 Mo   -0.00000    0.12873    0.07710
 68 Mo    0.00000   -0.36875    0.25292
 69 O     0.66990    0.33578   -0.77379
 70 O    -0.66990    0.33578   -0.77379
 71 O     0.00000   -0.07655   -0.10007
 72 N    -0.00000    4.17229    7.50683
 73 N     0.00000   -5.18324   -5.96017
 74 O     0.00000   -1.75585   -2.58706

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.288079   26.104497    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.030130   27.029238    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.911045   24.550105    ( 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  18:06:56  -2.68   +inf  -635.838821    3      1      
iter:   2  18:09:12  -3.36  -3.11  -635.884632    3      1      
iter:   3  18:11:28  -3.71  -2.66  -635.856939    3      1      
iter:   4  18:13:39  -4.03  -2.91  -635.825385    3      1      
iter:   5  18:15:57  -4.07  -3.53  -635.822885    3      1      
iter:   6  18:18:13  -4.36  -3.61  -635.823728    2      1      
iter:   7  18:20:30  -4.84  -4.03  -635.823029    2      1      
iter:   8  18:22:46  -4.90  -3.87  -635.823710    2      1      
iter:   9  18:25:02  -5.15  -4.16  -635.823410    2      1      
iter:  10  18:27:19  -5.44  -4.27  -635.823194    3      1      
iter:  11  18:29:35  -5.60  -3.98  -635.823417    2      1      
iter:  12  18:31:51  -6.09  -4.41  -635.823115    2      1      
iter:  13  18:34:05  -6.36  -4.28  -635.823571    2      1      
iter:  14  18:36:18  -6.83  -4.53  -635.823362    2      1      
iter:  15  18:38:35  -6.93  -4.69  -635.823508    2      1      
iter:  16  18:40:50  -6.85  -4.78  -635.823484    2      1      
iter:  17  18:43:07  -7.37  -4.90  -635.823336    2      1      
iter:  18  18:45:22  -7.40  -4.68  -635.823545    2      1      

Converged after 18 iterations.

Dipole moment: (-59.242609, -42.824373, -0.449043) |e|*Ang

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

Kinetic:       +198.252115
Potential:     -411.672016
External:        +0.000000
XC:            -434.737646
Entropy (-ST):   -1.250882
Local:          +12.959443
--------------------------
Free energy:   -636.448986
Extrapolated:  -635.823545

Fermi level: -5.28917

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.15976    0.04781
  0   319     -5.11559    0.03330
  0   320     -5.10497    0.03040
  0   321     -5.10235    0.02972

  1   318     -5.40395    0.33738
  1   319     -5.38509    0.32131
  1   320     -5.36051    0.29829
  1   321     -5.30507    0.23986



Forces in eV/Ang:
  0 O    -0.00000    0.00655    0.77591
  1 Mo    0.00000   -0.01757   -3.07833
  2 Mo    0.00000   -0.00338    2.34885
  3 O     2.47089    0.00143   -0.40990
  4 O    -2.47089    0.00143   -0.40990
  5 O     0.00000   -0.01601    2.32137
  6 O     0.00000    0.00095   -3.03741
  7 Mo    0.00000   -0.17967   -0.17519
  8 Mo   -0.00000    0.05536   -0.18703
  9 O     2.62420    0.01972   -0.23332
 10 O    -2.62420    0.01972   -0.23332
 11 O     0.00000   -0.03105    2.19655
 12 O    -0.00000    0.05259    0.03651
 13 Mo    0.00000   -0.16647   -0.04410
 14 Mo    0.00000   -0.00204   -0.00731
 15 O    -0.01600    0.01280    0.03492
 16 O     0.01600    0.01280    0.03492
 17 O     0.00000   -0.01481    0.62002
 18 O     0.00000   -0.00248   -0.05390
 19 Mo   -0.00000    0.02140    0.10682
 20 Mo    0.00000   -0.25342   -1.33824
 21 O    -0.11515    0.14458    0.20015
 22 O     0.11515    0.14458    0.20015
 23 O     0.00000   -0.01916   -0.07513
 24 O     0.00000   -0.00200    0.77201
 25 Mo    0.00000   -0.00978   -3.11266
 26 Mo    0.00000   -0.00244    2.35900
 27 O     2.47527   -0.00068   -0.41149
 28 O    -2.47527   -0.00068   -0.41149
 29 O    -0.00000    0.00726    2.30649
 30 O     0.00000   -0.01771   -3.01649
 31 Mo   -0.00000    0.25872   -0.08978
 32 Mo    0.00000   -0.00696    0.00506
 33 O     2.61463   -0.03175   -0.25310
 34 O    -2.61463   -0.03175   -0.25310
 35 O    -0.00000    0.03036    2.21998
 36 O     0.00000   -0.03928    0.06053
 37 Mo    0.00000   -0.04116   -0.12476
 38 Mo   -0.00000    0.01129   -0.01362
 39 O    -0.01014   -0.00330    0.04385
 40 O     0.01014   -0.00330    0.04385
 41 O    -0.00000    0.05225    0.39610
 42 O     0.00000   -0.03301   -0.03363
 43 Mo   -0.00000    0.04274    0.04098
 44 Mo   -0.00000    2.42713    1.71210
 45 O    -0.35992   -0.08512    0.38203
 46 O     0.35992   -0.08512    0.38203
 47 O     0.00000   -0.09863    0.00737
 48 O     0.00000   -0.00294    0.76550
 49 Mo   -0.00000    0.01918   -3.10081
 50 Mo   -0.00000    0.00443    2.34081
 51 O     2.46947    0.00012   -0.41261
 52 O    -2.46947    0.00012   -0.41261
 53 O    -0.00000    0.01590    2.31313
 54 O    -0.00000    0.00639   -3.01206
 55 Mo    0.00000   -0.03070    0.12642
 56 Mo    0.00000   -0.02521   -0.06255
 57 O     2.60742    0.02596   -0.26424
 58 O    -2.60742    0.02596   -0.26424
 59 O     0.00000   -0.07391    2.43527
 60 O     0.00000   -0.01894    0.03454
 61 Mo   -0.00000    0.10634    0.06093
 62 Mo    0.00000    0.00170   -0.00833
 63 O     0.00071    0.00081    0.00581
 64 O    -0.00071    0.00081    0.00581
 65 O    -0.00000    0.19061   -0.17293
 66 O    -0.00000    0.02904    0.00969
 67 Mo   -0.00000    0.13118    0.07662
 68 Mo    0.00000   -0.38090    0.27041
 69 O     0.69839    0.34245   -0.80406
 70 O    -0.69839    0.34245   -0.80406
 71 O     0.00000   -0.07806   -0.10131
 72 N    -0.00000    4.50738    7.52439
 73 N     0.00000   -5.41431   -6.13214
 74 O     0.00000   -1.86897   -2.53410

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.265940   26.102992    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.024482   27.017737    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.932768   24.545038    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:05:01  -2.63   +inf  -635.792198    3      1      
iter:   2  19:07:19  -3.35  -3.01  -635.836374    3      1      
iter:   3  19:09:35  -3.70  -2.78  -635.797702    3      1      
iter:   4  19:11:52  -3.99  -2.89  -635.795275    3      1      
iter:   5  19:14:08  -3.98  -3.14  -635.781309    3      1      
iter:   6  19:16:25  -4.41  -3.50  -635.782121    2      1      
iter:   7  19:18:37  -4.79  -3.99  -635.781465    2      1      
iter:   8  19:20:52  -4.89  -3.87  -635.782343    2      1      
iter:   9  19:23:08  -5.15  -3.95  -635.782054    3      1      
iter:  10  19:25:25  -5.60  -4.11  -635.781501    3      1      
iter:  11  19:27:41  -5.78  -4.04  -635.782155    2      1      
iter:  12  19:29:57  -5.80  -4.33  -635.781823    2      1      
iter:  13  19:32:13  -6.20  -4.54  -635.781853    2      1      
iter:  14  19:34:29  -6.64  -4.63  -635.781852    2      1      
