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

User:   hao@node048.cluster
Date:   Thu May 13 14:50:02 2021
Arch:   x86_64
Pid:    14442
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for Mo as LCAO basis

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

  Using partial waves for N as LCAO basis

Reference energy: -2746472.961551

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 2

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 149.50 MiB
  Calculator: 1182.99 MiB
    Density: 82.61 MiB
      Arrays: 17.70 MiB
      Localized functions: 58.17 MiB
      Mixer: 6.74 MiB
    Hamiltonian: 15.35 MiB
      Arrays: 11.57 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.78 MiB
    Wavefunctions: 1085.03 MiB
      Arrays psit_nG: 522.89 MiB
      Eigensolver: 552.61 MiB
      Projections: 1.62 MiB
      Projectors: 7.91 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.504501   24.577880    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.079356   25.607282    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.265713   25.986034    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:53:25  +0.94   +inf  -767.100999    2      1      
iter:   2  14:55:53  +0.14  -0.93  -724.242220    30     1      
iter:   3  14:58:23  +0.45  -0.99  -910.618986    35     1      
iter:   4  15:00:53  +0.05  -0.85  -651.614091    37     1      
iter:   5  15:03:22  -0.15  -1.22  -647.190812    3      1      
iter:   6  15:05:51  -0.37  -1.27  -640.629823    3      1      
iter:   7  15:08:18  -1.02  -1.36  -635.361762    36     1      
iter:   8  15:10:45  -1.33  -1.42  -633.556412    4      1      
iter:   9  15:13:11  -1.17  -1.46  -634.185562    3      1      
iter:  10  15:15:36  -1.29  -1.48  -632.965892    3      1      
iter:  11  15:18:00  -1.25  -1.61  -633.090275    4      1      
iter:  12  15:20:25  -1.44  -1.78  -633.253643    35     1      
iter:  13  15:22:50  -1.80  -1.85  -634.043016    35     1      
iter:  14  15:25:16  -1.92  -1.84  -633.735426    4      1      
iter:  15  15:27:42  -2.07  -1.90  -633.273541    4      1      
iter:  16  15:30:09  -2.07  -1.98  -632.677860    3      1      
iter:  17  15:32:36  -2.33  -2.17  -632.624146    3      1      
iter:  18  15:35:03  -2.58  -2.16  -632.239618    3      1      
iter:  19  15:37:29  -2.97  -2.39  -632.213763    3      1      
iter:  20  15:39:53  -3.34  -2.46  -632.262308    3      1      
iter:  21  15:42:18  -3.09  -2.47  -632.227274    3      1      
iter:  22  15:44:43  -3.32  -2.57  -632.221929    3      1      
iter:  23  15:47:08  -3.48  -2.67  -632.276638    3      1      
iter:  24  15:49:33  -3.78  -2.61  -632.239492    2      1      
iter:  25  15:52:00  -4.07  -2.68  -632.225100    3      1      
iter:  26  15:54:26  -4.08  -2.98  -632.227500    3      1      
iter:  27  15:56:51  -4.05  -3.07  -632.249552    3      1      
iter:  28  15:59:18  -4.32  -2.92  -632.225933    3      1      
iter:  29  16:01:44  -4.61  -3.45  -632.226332    3      1      
iter:  30  16:04:10  -4.82  -3.54  -632.225286    2      1      
iter:  31  16:06:35  -5.35  -3.51  -632.225251    2      1      
iter:  32  16:09:00  -5.49  -3.58  -632.226468    3      1      
iter:  33  16:11:26  -5.79  -3.71  -632.225685    2      1      
iter:  34  16:13:52  -5.84  -3.74  -632.226048    2      1      
iter:  35  16:16:18  -5.69  -3.93  -632.227342    2      1      
iter:  36  16:18:43  -6.18  -3.73  -632.226492    2      1      
iter:  37  16:21:09  -6.32  -4.11  -632.226050    2      1      
iter:  38  16:23:36  -6.62  -4.16  -632.226378    2      1      
iter:  39  16:26:01  -6.62  -4.36  -632.226205    2      1      
iter:  40  16:28:27  -6.75  -4.46  -632.226111    2      1      
iter:  41  16:30:52  -6.82  -4.28  -632.226106    2      1      
iter:  42  16:33:17  -6.95  -4.41  -632.226263    2      1      
iter:  43  16:35:34  -7.45  -4.79  -632.226220    2      1      

Converged after 43 iterations.

Dipole moment: (-59.247120, -42.473939, -0.459869) |e|*Ang

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

Kinetic:       +208.006015
Potential:     -414.763259
External:        +0.000000
XC:            -437.734803
Entropy (-ST):   -1.442023
Local:          +12.986839
--------------------------
Free energy:   -632.947232
Extrapolated:  -632.226220

Fermi level: -5.29955

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.18949    0.05548
  0   319     -5.18001    0.05162
  0   320     -5.17122    0.04822
  0   321     -5.10611    0.02806

  1   318     -5.43706    0.35476
  1   319     -5.39927    0.32467
  1   320     -5.38508    0.31186
  1   321     -5.32545    0.25085



Forces in eV/Ang:
  0 O    -0.00000    0.00772    0.78218
  1 Mo    0.00000   -0.00654   -3.06407
  2 Mo    0.00000   -0.00274    2.34881
  3 O     2.47029    0.00079   -0.42217
  4 O    -2.47029    0.00079   -0.42217
  5 O     0.00000   -0.01596    2.33999
  6 O    -0.00000    0.00289   -3.02645
  7 Mo    0.00000   -0.18091   -0.16438
  8 Mo   -0.00000    0.06879   -0.20825
  9 O     2.61853    0.01969   -0.24143
 10 O    -2.61853    0.01969   -0.24143
 11 O     0.00000   -0.04058    2.19776
 12 O    -0.00000    0.08245    0.07776
 13 Mo    0.00000   -0.17351   -0.02193
 14 Mo   -0.00000    0.04171   -0.01977
 15 O     0.00534    0.00817    0.00286
 16 O    -0.00534    0.00817    0.00286
 17 O    -0.00000    0.30969   -0.18537
 18 O    -0.00000    0.01739    0.01746
 19 Mo   -0.00000    0.02114    0.32386
 20 Mo    0.00000   -0.26825    0.92350
 21 O    -0.27125   -0.00798   -0.14865
 22 O     0.27125   -0.00798   -0.14865
 23 O     0.00000   -0.16880   -0.07142
 24 O     0.00000   -0.00128    0.78621
 25 Mo    0.00000   -0.02994   -3.10393
 26 Mo    0.00000   -0.00142    2.35827
 27 O     2.47560   -0.00082   -0.42324
 28 O    -2.47560   -0.00082   -0.42324
 29 O    -0.00000    0.01044    2.33307
 30 O     0.00000   -0.01887   -3.00783
 31 Mo   -0.00000    0.25931   -0.07791
 32 Mo    0.00000   -0.00438   -0.00434
 33 O     2.61080   -0.02769   -0.26182
 34 O    -2.61080   -0.02769   -0.26182
 35 O    -0.00000    0.02873    2.20880
 36 O     0.00000   -0.01656    0.15054
 37 Mo    0.00000   -0.31540   -0.00675
 38 Mo   -0.00000    0.01502    0.02222
 39 O     0.01223   -0.01436    0.01560
 40 O    -0.01223   -0.01436    0.01560
 41 O     0.00000   -0.04012    0.45454
 42 O     0.00000    0.00185   -0.08220
 43 Mo   -0.00000    0.03615   -0.31492
 44 Mo    0.00000   -0.34708   -2.78476
 45 O     0.13743    0.45764    0.34380
 46 O    -0.13743    0.45764    0.34380
 47 O     0.00000   -0.00993    0.04444
 48 O     0.00000   -0.00667    0.77589
 49 Mo   -0.00000    0.02895   -3.09183
 50 Mo   -0.00000    0.00467    2.33990
 51 O     2.47011   -0.00037   -0.42470
 52 O    -2.47011   -0.00037   -0.42470
 53 O    -0.00000    0.01390    2.32743
 54 O    -0.00000    0.01036   -2.99832
 55 Mo    0.00000   -0.03497    0.13919
 56 Mo    0.00000   -0.03872   -0.06962
 57 O     2.60357    0.02429   -0.27488
 58 O    -2.60357    0.02429   -0.27488
 59 O     0.00000   -0.06532    2.43748
 60 O     0.00000   -0.05909    0.07915
 61 Mo   -0.00000    0.34336    0.02461
 62 Mo    0.00000   -0.03671   -0.04264
 63 O     0.00657    0.00319    0.03568
 64 O    -0.00657    0.00319    0.03568
 65 O     0.00000    0.00155   -0.14534
 66 O    -0.00000    0.02929    0.04438
 67 Mo    0.00000   -0.13966   -0.27984
 68 Mo    0.00000   -0.04789    0.30483
 69 O    -0.05251   -0.24379    0.73365
 70 O     0.05251   -0.24379    0.73365
 71 O    -0.00000    0.21930   -0.00617
 72 N     0.00000   -0.39534   -0.32700
 73 N    -0.00000    0.20620    0.34854
 74 O    -0.00000    0.17620   -0.24148

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.499001   24.573602    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.082491   25.612627    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.265956   25.986192    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:53:56  -2.87   +inf  -632.722150    3      1      
iter:   2  16:56:25  -2.00  -2.26  -647.001042    32     1      
iter:   3  16:58:54  -2.28  -1.52  -632.831280    36     1      
iter:   4  17:01:24  -2.80  -2.22  -632.285085    4      1      
iter:   5  17:03:53  -3.42  -2.77  -632.251727    3      1      
iter:   6  17:06:22  -3.41  -2.96  -632.230951    3      1      
iter:   7  17:08:50  -4.00  -3.26  -632.229537    3      1      
iter:   8  17:11:19  -4.03  -3.31  -632.226049    2      1      
iter:   9  17:13:46  -4.08  -3.52  -632.225625    2      1      
iter:  10  17:16:14  -4.34  -3.47  -632.224833    3      1      
iter:  11  17:18:41  -4.54  -3.80  -632.227564    3      1      
iter:  12  17:21:07  -4.79  -3.63  -632.224860    3      1      
iter:  13  17:23:33  -5.00  -3.57  -632.226136    2      1      
iter:  14  17:25:58  -5.16  -3.83  -632.225114    2      1      
iter:  15  17:28:25  -5.46  -4.34  -632.225508    2      1      
iter:  16  17:30:51  -5.65  -4.17  -632.225043    2      1      
iter:  17  17:33:17  -5.87  -4.40  -632.225211    2      1      
iter:  18  17:35:44  -6.20  -4.70  -632.225380    2      1      
iter:  19  17:38:11  -6.23  -4.56  -632.225167    2      1      
iter:  20  17:40:39  -6.58  -4.81  -632.225259    2      1      
iter:  21  17:43:07  -6.77  -4.80  -632.225251    2      1      
iter:  22  17:45:36  -7.02  -4.96  -632.225233    2      1      
iter:  23  17:48:04  -7.29  -5.06  -632.225259    2      1      
iter:  24  17:50:28  -7.48  -5.02  -632.225185    2      1      

Converged after 24 iterations.

Dipole moment: (-59.247058, -42.459695, -0.465050) |e|*Ang

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

Kinetic:       +206.936784
Potential:     -413.905925
External:        +0.000000
XC:            -437.520721
Entropy (-ST):   -1.442906
Local:          +12.986130
--------------------------
Free energy:   -632.946638
Extrapolated:  -632.225185

Fermi level: -5.30462

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.19488    0.05560
  0   319     -5.18479    0.05150
  0   320     -5.17601    0.04812
  0   321     -5.11091    0.02799

  1   318     -5.44225    0.35484
  1   319     -5.40414    0.32449
  1   320     -5.39002    0.31174
  1   321     -5.33056    0.25088



Forces in eV/Ang:
  0 O    -0.00000    0.00772    0.78106
  1 Mo    0.00000   -0.00646   -3.06559
  2 Mo    0.00000   -0.00275    2.34864
  3 O     2.46927    0.00079   -0.42355
  4 O    -2.46927    0.00079   -0.42355
  5 O     0.00000   -0.01590    2.34013
  6 O    -0.00000    0.00293   -3.02619
  7 Mo    0.00000   -0.18095   -0.16498
  8 Mo   -0.00000    0.06867   -0.20790
  9 O     2.61924    0.01972   -0.24147
 10 O    -2.61924    0.01972   -0.24147
 11 O     0.00000   -0.04055    2.19764
 12 O    -0.00000    0.08256    0.07616
 13 Mo    0.00000   -0.17822   -0.02441
 14 Mo   -0.00000    0.04147   -0.02002
 15 O     0.00612    0.00840    0.00296
 16 O    -0.00612    0.00840    0.00296
 17 O    -0.00000    0.32117   -0.19419
 18 O    -0.00000    0.01727    0.01868
 19 Mo   -0.00000    0.02251    0.33513
 20 Mo    0.00000   -0.29304    0.96088
 21 O    -0.27667   -0.01143   -0.15729
 22 O     0.27667   -0.01143   -0.15729
 23 O     0.00000   -0.16956   -0.08063
 24 O     0.00000   -0.00126    0.78507
 25 Mo    0.00000   -0.03002   -3.10551
 26 Mo    0.00000   -0.00137    2.35806
 27 O     2.47456   -0.00082   -0.42459
 28 O    -2.47456   -0.00082   -0.42459
 29 O    -0.00000    0.01039    2.33294
 30 O     0.00000   -0.01893   -3.00750
 31 Mo   -0.00000    0.25942   -0.07840
 32 Mo    0.00000   -0.00429   -0.00351
 33 O     2.61155   -0.02768   -0.26187
 34 O    -2.61155   -0.02768   -0.26187
 35 O    -0.00000    0.02866    2.20939
 36 O     0.00000   -0.01723    0.14833
 37 Mo    0.00000   -0.31163   -0.00851
 38 Mo   -0.00000    0.01597    0.02213
 39 O     0.01276   -0.01465    0.01498
 40 O    -0.01276   -0.01465    0.01498
 41 O     0.00000   -0.03812    0.45129
 42 O     0.00000    0.00258   -0.08236
 43 Mo   -0.00000    0.03568   -0.30827
 44 Mo    0.00000   -0.35530   -2.78408
 45 O     0.13322    0.46390    0.33693
 46 O    -0.13322    0.46390    0.33693
 47 O     0.00000   -0.00872    0.04550
 48 O     0.00000   -0.00671    0.77471
 49 Mo   -0.00000    0.02903   -3.09333
 50 Mo   -0.00000    0.00465    2.33967
 51 O     2.46904   -0.00038   -0.42606
 52 O    -2.46904   -0.00038   -0.42606
 53 O    -0.00000    0.01386    2.32734
 54 O    -0.00000    0.01041   -2.99792
 55 Mo    0.00000   -0.03501    0.13888
 56 Mo    0.00000   -0.03857   -0.06917
 57 O     2.60416    0.02430   -0.27498
 58 O    -2.60416    0.02430   -0.27498
 59 O     0.00000   -0.06534    2.43787
 60 O     0.00000   -0.05763    0.07743
 61 Mo   -0.00000    0.34315    0.02382
 62 Mo    0.00000   -0.03702   -0.04306
 63 O     0.00737    0.00320    0.03504
 64 O    -0.00737    0.00320    0.03504
 65 O     0.00000   -0.00116   -0.14416
 66 O    -0.00000    0.03043    0.04428
 67 Mo    0.00000   -0.13785   -0.27364
 68 Mo    0.00000   -0.04491    0.30185
 69 O    -0.05760   -0.24442    0.73291
 70 O     0.05760   -0.24442    0.73291
 71 O    -0.00000    0.21603   -0.00871
 72 N    -0.00000    0.18799    0.48114
 73 N     0.00000   -0.48472   -0.44396
 74 O    -0.00000    0.32823   -0.26590

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.499263   24.575510    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.080679   25.611359    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.266539   25.986551    ( 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  17:58:01  -3.88   +inf  -632.234046    3      1      
iter:   2  18:00:29  -4.03  -3.31  -632.321476    3      1      
iter:   3  18:02:56  -4.33  -2.56  -632.227453    3      1      
iter:   4  18:05:23  -4.60  -3.66  -632.230478    3      1      
iter:   5  18:07:48  -4.92  -3.46  -632.226790    3      1      
iter:   6  18:10:14  -4.69  -3.80  -632.228321    2      1      
iter:   7  18:12:40  -5.20  -3.72  -632.227103    3      1      
iter:   8  18:15:07  -5.25  -4.07  -632.227267    2      1      
iter:   9  18:17:33  -5.62  -4.49  -632.227054    2      1      
iter:  10  18:20:01  -5.60  -4.32  -632.227187    2      1      
iter:  11  18:22:28  -5.94  -4.97  -632.226998    2      1      
iter:  12  18:24:56  -6.22  -4.57  -632.227196    2      1      
iter:  13  18:27:24  -6.27  -4.95  -632.227178    2      1      
iter:  14  18:29:52  -6.57  -5.12  -632.227163    2      1      
iter:  15  18:32:21  -6.74  -5.19  -632.227140    2      1      
iter:  16  18:34:49  -7.14  -5.07  -632.227194    2      1      
iter:  17  18:37:16  -7.43  -5.19  -632.227144    2      1      

Converged after 17 iterations.

Dipole moment: (-59.247000, -42.464052, -0.465797) |e|*Ang

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

Kinetic:       +207.113009
Potential:     -414.051598
External:        +0.000000
XC:            -437.552525
Entropy (-ST):   -1.442704
Local:          +12.985321
--------------------------
Free energy:   -632.948496
Extrapolated:  -632.227144

Fermi level: -5.30529

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.19564    0.05564
  0   319     -5.18551    0.05152
  0   320     -5.17669    0.04812
  0   321     -5.11165    0.02801

  1   318     -5.44293    0.35485
  1   319     -5.40482    0.32450
  1   320     -5.39075    0.31178
  1   321     -5.33116    0.25080



Forces in eV/Ang:
  0 O    -0.00000    0.00772    0.78093
  1 Mo    0.00000   -0.00649   -3.06555
  2 Mo    0.00000   -0.00274    2.34932
  3 O     2.46942    0.00079   -0.42341
  4 O    -2.46942    0.00079   -0.42341
  5 O     0.00000   -0.01590    2.34042
  6 O    -0.00000    0.00292   -3.02613
  7 Mo    0.00000   -0.18092   -0.16526
  8 Mo   -0.00000    0.06866   -0.20839
  9 O     2.61924    0.01971   -0.24152
 10 O    -2.61924    0.01971   -0.24152
 11 O     0.00000   -0.04056    2.19747
 12 O    -0.00000    0.08263    0.07633
 13 Mo    0.00000   -0.17715   -0.02378
 14 Mo   -0.00000    0.04142   -0.02018
 15 O     0.00586    0.00833    0.00282
 16 O    -0.00586    0.00833    0.00282
 17 O    -0.00000    0.31848   -0.19146
 18 O    -0.00000    0.01735    0.01848
 19 Mo   -0.00000    0.02250    0.33265
 20 Mo    0.00000   -0.28693    0.95382
 21 O    -0.27648   -0.01012   -0.15418
 22 O     0.27648   -0.01012   -0.15418
 23 O     0.00000   -0.16954   -0.07774
 24 O     0.00000   -0.00127    0.78494
 25 Mo    0.00000   -0.02999   -3.10545
 26 Mo    0.00000   -0.00140    2.35874
 27 O     2.47471   -0.00081   -0.42445
 28 O    -2.47471   -0.00081   -0.42445
 29 O    -0.00000    0.01040    2.33328
 30 O     0.00000   -0.01890   -3.00752
 31 Mo   -0.00000    0.25938   -0.07872
 32 Mo    0.00000   -0.00432   -0.00411
 33 O     2.61155   -0.02767   -0.26188
 34 O    -2.61155   -0.02767   -0.26188
 35 O    -0.00000    0.02864    2.20914
 36 O     0.00000   -0.01710    0.14872
 37 Mo    0.00000   -0.31286   -0.00772
 38 Mo   -0.00000    0.01576    0.02198
 39 O     0.01260   -0.01460    0.01509
 40 O    -0.01260   -0.01460    0.01509
 41 O     0.00000   -0.03844    0.45311
 42 O     0.00000    0.00252   -0.08235
 43 Mo   -0.00000    0.03590   -0.30944
 44 Mo    0.00000   -0.35314   -2.78513
 45 O     0.13232    0.46081    0.34107
 46 O    -0.13232    0.46081    0.34107
 47 O     0.00000   -0.00847    0.04516
 48 O     0.00000   -0.00669    0.77460
 49 Mo   -0.00000    0.02900   -3.09329
 50 Mo   -0.00000    0.00466    2.34035
 51 O     2.46920   -0.00038   -0.42591
 52 O    -2.46920   -0.00038   -0.42591
 53 O    -0.00000    0.01386    2.32771
 54 O    -0.00000    0.01037   -2.99794
 55 Mo    0.00000   -0.03500    0.13849
 56 Mo    0.00000   -0.03857   -0.06968
 57 O     2.60417    0.02428   -0.27499
 58 O    -2.60417    0.02428   -0.27499
 59 O     0.00000   -0.06531    2.43768
 60 O     0.00000   -0.05796    0.07785
 61 Mo   -0.00000    0.34347    0.02388
 62 Mo    0.00000   -0.03688   -0.04318
 63 O     0.00729    0.00326    0.03511
 64 O    -0.00729    0.00326    0.03511
 65 O     0.00000   -0.00056   -0.14467
 66 O    -0.00000    0.03031    0.04397
 67 Mo    0.00000   -0.13916   -0.27390
 68 Mo    0.00000   -0.04569    0.30161
 69 O    -0.05666   -0.24383    0.73283
 70 O     0.05666   -0.24383    0.73283
 71 O    -0.00000    0.21650   -0.00782
 72 N    -0.00000    0.04998    0.26223
 73 N     0.00000   -0.23207   -0.20569
 74 O    -0.00000    0.21807   -0.28527

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.500234   24.579977    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.077352   25.608654    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.267034   25.986804    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:50:13  -3.32   +inf  -632.250118    3      1      
iter:   2  18:52:42  -3.41  -2.98  -632.673539    3      1      
iter:   3  18:55:09  -3.62  -2.28  -632.266618    3      1      
iter:   4  18:57:37  -3.96  -2.72  -632.245713    3      1      
iter:   5  19:00:04  -4.31  -3.02  -632.228982    3      1      
iter:   6  19:02:30  -4.14  -3.39  -632.230091    3      1      
iter:   7  19:04:57  -4.40  -3.41  -632.226716    3      1      
iter:   8  19:07:22  -4.59  -3.98  -632.227752    2      1      
iter:   9  19:09:48  -5.05  -3.79  -632.226477    2      1      
iter:  10  19:12:14  -5.17  -3.91  -632.227428    2      1      
iter:  11  19:14:40  -5.19  -4.06  -632.226696    2      1      
iter:  12  19:17:07  -5.52  -4.41  -632.226784    2      1      
iter:  13  19:19:34  -5.56  -4.49  -632.226739    2      1      
iter:  14  19:22:02  -6.01  -4.64  -632.226815    2      1      
iter:  15  19:24:29  -6.23  -4.92  -632.226745    2      1      
iter:  16  19:26:57  -6.48  -4.62  -632.226903    1      1      
iter:  17  19:29:22  -6.69  -4.88  -632.226783    2      1      
iter:  18  19:31:48  -6.88  -4.83  -632.226924    2      1      
iter:  19  19:34:13  -7.09  -4.88  -632.226784    2      1      
iter:  20  19:36:37  -7.29  -4.74  -632.226846    2      1      
iter:  21  19:39:01  -7.60  -5.15  -632.226880    2      1      

Converged after 21 iterations.

Dipole moment: (-59.247019, -42.474827, -0.464224) |e|*Ang

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

Kinetic:       +207.671891
Potential:     -414.507885
External:        +0.000000
XC:            -437.657210
Entropy (-ST):   -1.442131
Local:          +12.987389
--------------------------
Free energy:   -632.947945
Extrapolated:  -632.226880

Fermi level: -5.30385

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.19433    0.05570
  0   319     -5.18415    0.05156
  0   320     -5.17506    0.04805
  0   321     -5.11035    0.02804

  1   318     -5.44161    0.35494
  1   319     -5.40333    0.32447
  1   320     -5.38942    0.31190
  1   321     -5.32946    0.25053



Forces in eV/Ang:
  0 O    -0.00000    0.00772    0.78137
  1 Mo    0.00000   -0.00654   -3.06574
  2 Mo    0.00000   -0.00274    2.34934
  3 O     2.46906    0.00079   -0.42348
  4 O    -2.46906    0.00079   -0.42348
  5 O     0.00000   -0.01589    2.33981
  6 O    -0.00000    0.00291   -3.02628
  7 Mo    0.00000   -0.18091   -0.16557
  8 Mo   -0.00000    0.06871   -0.20917
  9 O     2.61904    0.01970   -0.24168
 10 O    -2.61904    0.01970   -0.24168
 11 O     0.00000   -0.04050    2.19728
 12 O    -0.00000    0.08277    0.07647
 13 Mo    0.00000   -0.17457   -0.02217
 14 Mo   -0.00000    0.04145   -0.02054
 15 O     0.00566    0.00801    0.00260
 16 O    -0.00566    0.00801    0.00260
 17 O    -0.00000    0.31233   -0.18371
 18 O    -0.00000    0.01710    0.01833
 19 Mo   -0.00000    0.02109    0.32657
 20 Mo    0.00000   -0.27506    0.92441
 21 O    -0.27320   -0.00714   -0.15037
 22 O     0.27320   -0.00714   -0.15037
 23 O     0.00000   -0.16971   -0.07120
 24 O     0.00000   -0.00128    0.78537
 25 Mo    0.00000   -0.02992   -3.10560
 26 Mo    0.00000   -0.00143    2.35878
 27 O     2.47437   -0.00081   -0.42452
 28 O    -2.47437   -0.00081   -0.42452
 29 O    -0.00000    0.01043    2.33287
 30 O     0.00000   -0.01882   -3.00775
 31 Mo   -0.00000    0.25934   -0.07905
 32 Mo    0.00000   -0.00441   -0.00511
 33 O     2.61137   -0.02767   -0.26200
 34 O    -2.61137   -0.02767   -0.26200
 35 O    -0.00000    0.02865    2.20878
 36 O     0.00000   -0.01677    0.14927
 37 Mo    0.00000   -0.31493   -0.00650
 38 Mo   -0.00000    0.01505    0.02151
 39 O     0.01248   -0.01422    0.01507
 40 O    -0.01248   -0.01422    0.01507
 41 O     0.00000   -0.03961    0.45598
 42 O     0.00000    0.00219   -0.08227
 43 Mo   -0.00000    0.03746   -0.31255
 44 Mo    0.00000   -0.34798   -2.79163
 45 O     0.13353    0.45447    0.34640
 46 O    -0.13353    0.45447    0.34640
 47 O     0.00000   -0.00860    0.04472
 48 O     0.00000   -0.00666    0.77506
 49 Mo   -0.00000    0.02895   -3.09348
 50 Mo   -0.00000    0.00467    2.34041
 51 O     2.46885   -0.00037   -0.42597
 52 O    -2.46885   -0.00037   -0.42597
 53 O    -0.00000    0.01386    2.32721
 54 O    -0.00000    0.01029   -2.99819
 55 Mo    0.00000   -0.03496    0.13811
 56 Mo    0.00000   -0.03861   -0.07057
 57 O     2.60400    0.02426   -0.27510
 58 O    -2.60400    0.02426   -0.27510
 59 O     0.00000   -0.06533    2.43743
 60 O     0.00000   -0.05878    0.07813
 61 Mo   -0.00000    0.34397    0.02353
 62 Mo    0.00000   -0.03648   -0.04328
 63 O     0.00737    0.00327    0.03503
 64 O    -0.00737    0.00327    0.03503
 65 O     0.00000    0.00122   -0.14490
 66 O    -0.00000    0.03051    0.04369
 67 Mo    0.00000   -0.14116   -0.27568
 68 Mo    0.00000   -0.04711    0.30096
 69 O    -0.05477   -0.24308    0.73255
 70 O     0.05477   -0.24308    0.73255
 71 O    -0.00000    0.21819   -0.00541
 72 N     0.00000   -0.31384   -0.29027
 73 N    -0.00000    0.31540    0.34704
 74 O    -0.00000    0.03763   -0.30690

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.498143   24.579363    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.078663   25.610601    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.266510   25.986394    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:48:40  -3.90   +inf  -632.240055    3      1      
iter:   2  19:51:08  -3.69  -3.11  -632.525714    3      1      
iter:   3  19:53:36  -3.90  -2.34  -632.250403    3      1      
iter:   4  19:56:05  -4.41  -2.99  -632.228937    3      1      
iter:   5  19:58:33  -4.90  -3.53  -632.227895    3      1      
iter:   6  20:01:02  -4.74  -4.01  -632.228414    2      1      
iter:   7  20:03:31  -4.95  -4.12  -632.227684    2      1      
iter:   8  20:06:01  -5.38  -3.88  -632.227915    2      1      
iter:   9  20:08:31  -5.73  -4.36  -632.228240    2      1      
iter:  10  20:11:03  -5.71  -4.25  -632.227791    2      1      
iter:  11  20:13:33  -5.88  -4.29  -632.228104    2      1      
iter:  12  20:16:03  -6.15  -4.46  -632.228137    2      1      
iter:  13  20:18:35  -6.39  -4.60  -632.227959    2      1      
iter:  14  20:21:06  -6.72  -4.93  -632.227965    2      1      
iter:  15  20:23:37  -7.00  -5.19  -632.228002    2      1      
iter:  16  20:26:05  -7.24  -5.01  -632.227973    2      1      
iter:  17  20:28:32  -7.50  -5.35  -632.227979    2      1      

Converged after 17 iterations.

Dipole moment: (-59.247043, -42.470830, -0.463453) |e|*Ang

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

Kinetic:       +207.381324
Potential:     -414.272659
External:        +0.000000
XC:            -437.603491
Entropy (-ST):   -1.442479
Local:          +12.988087
--------------------------
Free energy:   -632.949219
Extrapolated:  -632.227979

Fermi level: -5.30321

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.19378    0.05573
  0   319     -5.18343    0.05153
  0   320     -5.17442    0.04805
  0   321     -5.10963    0.02802

  1   318     -5.44092    0.35490
  1   319     -5.40264    0.32442
  1   320     -5.38872    0.31184
  1   321     -5.32886    0.25056



Forces in eV/Ang:
  0 O    -0.00000    0.00773    0.78102
  1 Mo    0.00000   -0.00653   -3.06576
  2 Mo    0.00000   -0.00274    2.34896
  3 O     2.46904    0.00079   -0.42362
  4 O    -2.46904    0.00079   -0.42362
  5 O     0.00000   -0.01589    2.34000
  6 O    -0.00000    0.00291   -3.02643
  7 Mo    0.00000   -0.18091   -0.16543
  8 Mo   -0.00000    0.06872   -0.20895
  9 O     2.61913    0.01972   -0.24162
 10 O    -2.61913    0.01972   -0.24162
 11 O     0.00000   -0.04052    2.19772
 12 O    -0.00000    0.08276    0.07662
 13 Mo    0.00000   -0.17638   -0.02345
 14 Mo   -0.00000    0.04141   -0.02053
 15 O     0.00571    0.00814    0.00266
 16 O    -0.00571    0.00814    0.00266
 17 O    -0.00000    0.31610   -0.18592
 18 O    -0.00000    0.01726    0.01859
 19 Mo   -0.00000    0.02173    0.32941
 20 Mo    0.00000   -0.28258    0.93547
 21 O    -0.27448   -0.00831   -0.15226
 22 O     0.27448   -0.00831   -0.15226
 23 O     0.00000   -0.16958   -0.07391
 24 O     0.00000   -0.00128    0.78501
 25 Mo    0.00000   -0.02993   -3.10566
 26 Mo    0.00000   -0.00142    2.35839
 27 O     2.47435   -0.00081   -0.42466
 28 O    -2.47435   -0.00081   -0.42466
 29 O    -0.00000    0.01040    2.33297
 30 O     0.00000   -0.01884   -3.00787
 31 Mo   -0.00000    0.25936   -0.07888
 32 Mo    0.00000   -0.00439   -0.00483
 33 O     2.61150   -0.02768   -0.26197
 34 O    -2.61150   -0.02768   -0.26197
 35 O    -0.00000    0.02866    2.20924
 36 O     0.00000   -0.01716    0.14933
 37 Mo    0.00000   -0.31351   -0.00731
 38 Mo   -0.00000    0.01539    0.02175
 39 O     0.01254   -0.01438    0.01509
 40 O    -0.01254   -0.01438    0.01509
 41 O     0.00000   -0.03906    0.45276
 42 O     0.00000    0.00242   -0.08222
 43 Mo   -0.00000    0.03669   -0.31110
 44 Mo    0.00000   -0.35303   -2.79298
 45 O     0.13225    0.45575    0.34544
 46 O    -0.13225    0.45575    0.34544
 47 O     0.00000   -0.00850    0.04530
 48 O     0.00000   -0.00668    0.77470
 49 Mo   -0.00000    0.02897   -3.09351
 50 Mo   -0.00000    0.00468    2.34000
 51 O     2.46883   -0.00037   -0.42611
 52 O    -2.46883   -0.00037   -0.42611
 53 O    -0.00000    0.01387    2.32735
 54 O    -0.00000    0.01031   -2.99829
 55 Mo    0.00000   -0.03498    0.13828
 56 Mo    0.00000   -0.03860   -0.07033
 57 O     2.60409    0.02427   -0.27508
 58 O    -2.60409    0.02427   -0.27508
 59 O     0.00000   -0.06534    2.43783
 60 O     0.00000   -0.05818    0.07835
 61 Mo   -0.00000    0.34437    0.02340
 62 Mo    0.00000   -0.03668   -0.04331
 63 O     0.00737    0.00325    0.03504
 64 O    -0.00737    0.00325    0.03504
 65 O     0.00000    0.00015   -0.14542
 66 O    -0.00000    0.03038    0.04393
 67 Mo    0.00000   -0.14017   -0.27556
 68 Mo    0.00000   -0.04542    0.30201
 69 O    -0.05542   -0.24302    0.73356
 70 O     0.05542   -0.24302    0.73356
 71 O    -0.00000    0.21708   -0.00640
 72 N     0.00000   -0.10226   -0.03100
 73 N    -0.00000    0.04653    0.06260
 74 O    -0.00000    0.14200   -0.29268

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.495862   24.580168    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.079340   25.612288    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.266076   25.985963    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:44:57  -4.28   +inf  -632.228586    3      1      
iter:   2  20:47:24  -4.85  -3.77  -632.229794    3      1      
iter:   3  20:49:51  -5.05  -3.56  -632.232841    3      1      
iter:   4  20:52:17  -5.14  -3.33  -632.227111    2      1      
iter:   5  20:54:42  -5.20  -3.41  -632.229009    3      1      
iter:   6  20:57:07  -5.17  -3.84  -632.227709    2      1      
iter:   7  20:59:33  -5.66  -3.84  -632.228293    2      1      
iter:   8  21:01:58  -5.81  -4.26  -632.228030    2      1      
iter:   9  21:04:24  -6.26  -4.47  -632.228059    2      1      
iter:  10  21:06:50  -6.19  -4.63  -632.228325    2      1      
iter:  11  21:09:16  -6.41  -4.30  -632.227972    2      1      
iter:  12  21:11:40  -6.54  -4.64  -632.227994    2      1      
iter:  13  21:13:52  -7.10  -5.18  -632.228019    2      1      
iter:  14  21:16:04  -7.38  -5.25  -632.227999    2      1      
iter:  15  21:18:15  -7.58  -5.32  -632.227986    2      1      

Converged after 15 iterations.

Dipole moment: (-59.247017, -42.469033, -0.462363) |e|*Ang

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

Kinetic:       +207.220316
Potential:     -414.141861
External:        +0.000000
XC:            -437.573522
Entropy (-ST):   -1.442796
Local:          +12.988479
--------------------------
Free energy:   -632.949384
Extrapolated:  -632.227986

Fermi level: -5.30201

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.19250    0.05570
  0   319     -5.18226    0.05154
  0   320     -5.17335    0.04810
  0   321     -5.10842    0.02802

  1   318     -5.43954    0.35477
  1   319     -5.40152    0.32448
  1   320     -5.38747    0.31179
  1   321     -5.32777    0.25069



Forces in eV/Ang:
  0 O    -0.00000    0.00772    0.78092
  1 Mo    0.00000   -0.00654   -3.06541
  2 Mo    0.00000   -0.00275    2.34921
  3 O     2.46934    0.00079   -0.42351
  4 O    -2.46934    0.00079   -0.42351
  5 O     0.00000   -0.01590    2.34020
  6 O    -0.00000    0.00291   -3.02634
  7 Mo    0.00000   -0.18091   -0.16544
  8 Mo   -0.00000    0.06873   -0.20876
  9 O     2.61924    0.01972   -0.24160
 10 O    -2.61924    0.01972   -0.24160
 11 O     0.00000   -0.04054    2.19765
 12 O    -0.00000    0.08277    0.07656
 13 Mo    0.00000   -0.17780   -0.02405
 14 Mo   -0.00000    0.04144   -0.02072
 15 O     0.00577    0.00826    0.00269
 16 O    -0.00577    0.00826    0.00269
 17 O    -0.00000    0.31837   -0.18488
 18 O    -0.00000    0.01738    0.01854
 19 Mo   -0.00000    0.02210    0.33146
 20 Mo    0.00000   -0.28858    0.94643
 21 O    -0.27577   -0.00828   -0.15221
 22 O     0.27577   -0.00828   -0.15221
 23 O     0.00000   -0.16966   -0.07520
 24 O     0.00000   -0.00128    0.78490
 25 Mo    0.00000   -0.02991   -3.10534
 26 Mo    0.00000   -0.00140    2.35866
 27 O     2.47464   -0.00081   -0.42455
 28 O    -2.47464   -0.00081   -0.42455
 29 O    -0.00000    0.01039    2.33314
 30 O     0.00000   -0.01885   -3.00777
 31 Mo   -0.00000    0.25936   -0.07890
 32 Mo    0.00000   -0.00441   -0.00463
 33 O     2.61166   -0.02769   -0.26197
 34 O    -2.61166   -0.02769   -0.26197
 35 O    -0.00000    0.02864    2.20918
 36 O     0.00000   -0.01737    0.14914
 37 Mo    0.00000   -0.31229   -0.00744
 38 Mo   -0.00000    0.01543    0.02192
 39 O     0.01253   -0.01450    0.01513
 40 O    -0.01253   -0.01450    0.01513
 41 O     0.00000   -0.03918    0.45257
 42 O     0.00000    0.00256   -0.08246
 43 Mo   -0.00000    0.03632   -0.31000
 44 Mo    0.00000   -0.35427   -2.78751
 45 O     0.12985    0.45575    0.34597
 46 O    -0.12985    0.45575    0.34597
 47 O     0.00000   -0.00856    0.04569
 48 O     0.00000   -0.00668    0.77458
 49 Mo   -0.00000    0.02897   -3.09316
 50 Mo   -0.00000    0.00467    2.34027
 51 O     2.46912   -0.00038   -0.42600
 52 O    -2.46912   -0.00038   -0.42600
 53 O    -0.00000    0.01388    2.32747
 54 O    -0.00000    0.01034   -2.99818
 55 Mo    0.00000   -0.03498    0.13826
 56 Mo    0.00000   -0.03859   -0.07022
 57 O     2.60420    0.02427   -0.27507
 58 O    -2.60420    0.02427   -0.27507
 59 O     0.00000   -0.06533    2.43783
 60 O     0.00000   -0.05783    0.07825
 61 Mo   -0.00000    0.34480    0.02359
 62 Mo    0.00000   -0.03669   -0.04318
 63 O     0.00729    0.00324    0.03494
 64 O    -0.00729    0.00324    0.03494
 65 O     0.00000   -0.00061   -0.14566
 66 O    -0.00000    0.03021    0.04380
 67 Mo    0.00000   -0.13948   -0.27511
 68 Mo    0.00000   -0.04246    0.30212
 69 O    -0.05637   -0.24376    0.73337
 70 O     0.05637   -0.24376    0.73337
 71 O    -0.00000    0.21659   -0.00660
 72 N     0.00000    0.00341    0.09712
 73 N     0.00000   -0.10994   -0.09581
 74 O    -0.00000    0.19529   -0.28088

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.492294   24.583222    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.079135   25.614123    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.265569   25.985368    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:23:51  -4.20   +inf  -632.238259    2      1      
iter:   2  21:26:19  -3.73  -3.16  -632.536079    3      1      
iter:   3  21:28:47  -4.07  -2.32  -632.230013    3      1      
iter:   4  21:31:15  -4.78  -3.67  -632.227681    3      1      
iter:   5  21:33:42  -5.11  -4.08  -632.227585    2      1      
iter:   6  21:36:08  -5.14  -4.20  -632.228251    2      1      
iter:   7  21:38:35  -5.62  -4.07  -632.227968    2      1      
iter:   8  21:41:03  -5.97  -4.58  -632.227920    2      1      
iter:   9  21:43:29  -6.24  -4.66  -632.228087    2      1      
iter:  10  21:45:55  -6.44  -4.57  -632.227842    2      1      
iter:  11  21:48:21  -6.56  -4.67  -632.227874    2      1      
iter:  12  21:50:46  -6.87  -4.69  -632.228004    2      1      
iter:  13  21:53:10  -7.15  -4.83  -632.227992    2      1      
iter:  14  21:55:33  -7.39  -4.86  -632.227916    2      1      
iter:  15  21:57:57  -7.53  -5.27  -632.228005    2      1      

Converged after 15 iterations.

Dipole moment: (-59.246996, -42.469957, -0.459249) |e|*Ang

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

Kinetic:       +207.141974
Potential:     -414.079241
External:        +0.000000
XC:            -437.559041
Entropy (-ST):   -1.442896
Local:          +12.989752
--------------------------
Free energy:   -632.949453
Extrapolated:  -632.228005

Fermi level: -5.29942

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.19023    0.05584
  0   319     -5.17952    0.05148
  0   320     -5.17035    0.04794
  0   321     -5.10578    0.02801

  1   318     -5.43707    0.35486
  1   319     -5.39872    0.32431
  1   320     -5.38489    0.31181
  1   321     -5.32490    0.25039



Forces in eV/Ang:
  0 O    -0.00000    0.00774    0.78113
  1 Mo    0.00000   -0.00659   -3.06599
  2 Mo    0.00000   -0.00275    2.34811
  3 O     2.46849    0.00079   -0.42388
  4 O    -2.46849    0.00079   -0.42388
  5 O     0.00000   -0.01590    2.33986
  6 O    -0.00000    0.00291   -3.02678
  7 Mo    0.00000   -0.18091   -0.16591
  8 Mo   -0.00000    0.06881   -0.20940
  9 O     2.61904    0.01975   -0.24186
 10 O    -2.61904    0.01975   -0.24186
 11 O     0.00000   -0.04048    2.19736
 12 O    -0.00000    0.08302    0.07622
 13 Mo    0.00000   -0.17925   -0.02479
 14 Mo   -0.00000    0.04144   -0.02089
 15 O     0.00593    0.00839    0.00296
 16 O    -0.00593    0.00839    0.00296
 17 O    -0.00000    0.31999   -0.18103
 18 O    -0.00000    0.01738    0.01863
 19 Mo   -0.00000    0.02179    0.33089
 20 Mo    0.00000   -0.29139    0.95387
 21 O    -0.27588   -0.00686   -0.15145
 22 O     0.27588   -0.00686   -0.15145
 23 O     0.00000   -0.16955   -0.07531
 24 O     0.00000   -0.00129    0.78509
 25 Mo    0.00000   -0.02985   -3.10597
 26 Mo    0.00000   -0.00141    2.35755
 27 O     2.47378   -0.00081   -0.42493
 28 O    -2.47378   -0.00081   -0.42493
 29 O    -0.00000    0.01035    2.33278
 30 O     0.00000   -0.01879   -3.00823
 31 Mo   -0.00000    0.25938   -0.07932
 32 Mo    0.00000   -0.00446   -0.00523
 33 O     2.61158   -0.02770   -0.26224
 34 O    -2.61158   -0.02770   -0.26224
 35 O    -0.00000    0.02867    2.20890
 36 O     0.00000   -0.01759    0.14894
 37 Mo    0.00000   -0.31151   -0.00790
 38 Mo   -0.00000    0.01542    0.02165
 39 O     0.01268   -0.01456    0.01553
 40 O    -0.01268   -0.01456    0.01553
 41 O     0.00000   -0.03943    0.44931
 42 O     0.00000    0.00264   -0.08220
 43 Mo   -0.00000    0.03683   -0.30978
 44 Mo    0.00000   -0.35890   -2.79017
 45 O     0.12659    0.45187    0.35103
 46 O    -0.12659    0.45187    0.35103
 47 O     0.00000   -0.00914    0.04632
 48 O     0.00000   -0.00668    0.77478
 49 Mo   -0.00000    0.02897   -3.09375
 50 Mo   -0.00000    0.00468    2.33916
 51 O     2.46827   -0.00038   -0.42638
 52 O    -2.46827   -0.00038   -0.42638
 53 O    -0.00000    0.01390    2.32710
 54 O    -0.00000    0.01027   -2.99862
 55 Mo    0.00000   -0.03500    0.13789
 56 Mo    0.00000   -0.03863   -0.07079
 57 O     2.60404    0.02425   -0.27533
 58 O    -2.60404    0.02425   -0.27533
 59 O     0.00000   -0.06539    2.43745
 60 O     0.00000   -0.05768    0.07815
 61 Mo   -0.00000    0.34623    0.02280
 62 Mo    0.00000   -0.03669   -0.04351
 63 O     0.00757    0.00316    0.03513
 64 O    -0.00757    0.00316    0.03513
 65 O     0.00000   -0.00102   -0.14676
 66 O    -0.00000    0.03025    0.04385
 67 Mo    0.00000   -0.13931   -0.27661
 68 Mo    0.00000   -0.03963    0.30111
 69 O    -0.05578   -0.24350    0.73408
 70 O     0.05578   -0.24350    0.73408
 71 O    -0.00000    0.21667   -0.00625
 72 N    -0.00000    0.07172    0.11771
 73 N     0.00000   -0.17202   -0.19003
 74 O    -0.00000    0.23337   -0.27002

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.493067   24.583896    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.078155   25.612924    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.265880   25.985633    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:03:32  -4.20   +inf  -632.281380    3      1      
iter:   2  22:05:58  -2.78  -2.67  -635.094335    2      1      
iter:   3  22:08:23  -3.13  -1.87  -632.236192    3      1      
iter:   4  22:10:48  -3.76  -3.22  -632.227654    3      1      
iter:   5  22:13:13  -4.39  -3.39  -632.230154    3      1      
iter:   6  22:15:38  -4.60  -3.76  -632.228023    2      1      
iter:   7  22:18:03  -4.95  -3.83  -632.228352    2      1      
iter:   8  22:20:30  -5.25  -4.27  -632.228860    2      1      
iter:   9  22:22:56  -5.56  -3.99  -632.228523    2      1      
iter:  10  22:25:22  -5.79  -4.28  -632.228312    2      1      
iter:  11  22:27:49  -6.07  -4.30  -632.228739    2      1      
iter:  12  22:30:16  -6.13  -4.17  -632.228341    2      1      
iter:  13  22:32:43  -6.27  -4.62  -632.228072    2      1      
iter:  14  22:34:57  -6.68  -4.47  -632.228212    2      1      
iter:  15  22:37:10  -6.78  -4.89  -632.228236    2      1      
iter:  16  22:39:22  -6.90  -4.99  -632.228134    2      1      
iter:  17  22:41:33  -7.22  -4.91  -632.228212    2      1      
iter:  18  22:43:45  -7.59  -4.98  -632.228222    2      1      

Converged after 18 iterations.

Dipole moment: (-59.247057, -42.472756, -0.459737) |e|*Ang

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

Kinetic:       +207.277340
Potential:     -414.184857
External:        +0.000000
XC:            -437.585252
Entropy (-ST):   -1.442900
Local:          +12.985997
--------------------------
Free energy:   -632.949672
Extrapolated:  -632.228222

Fermi level: -5.29983

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.19048    0.05577
  0   319     -5.18006    0.05153
  0   320     -5.17112    0.04808
  0   321     -5.10626    0.02803

  1   318     -5.43731    0.35473
  1   319     -5.39923    0.32439
  1   320     -5.38529    0.31180
  1   321     -5.32546    0.25055



Forces in eV/Ang:
  0 O    -0.00000    0.00773    0.78012
  1 Mo    0.00000   -0.00658   -3.06564
  2 Mo    0.00000   -0.00276    2.34892
  3 O     2.46900    0.00080   -0.42339
  4 O    -2.46900    0.00080   -0.42339
  5 O     0.00000   -0.01592    2.34007
  6 O    -0.00000    0.00289   -3.02599
  7 Mo    0.00000   -0.18093   -0.16574
  8 Mo   -0.00000    0.06882   -0.20967
  9 O     2.61909    0.01974   -0.24184
 10 O    -2.61909    0.01974   -0.24184
 11 O     0.00000   -0.04049    2.19714
 12 O    -0.00000    0.08291    0.07628
 13 Mo    0.00000   -0.17829   -0.02436
 14 Mo   -0.00000    0.04140   -0.02127
 15 O     0.00566    0.00824    0.00247
 16 O    -0.00566    0.00824    0.00247
 17 O    -0.00000    0.31786   -0.18033
 18 O    -0.00000    0.01721    0.01801
 19 Mo   -0.00000    0.02201    0.32928
 20 Mo    0.00000   -0.28973    0.94459
 21 O    -0.27545   -0.00639   -0.14932
 22 O     0.27545   -0.00639   -0.14932
 23 O     0.00000   -0.16986   -0.07418
 24 O     0.00000   -0.00128    0.78407
 25 Mo    0.00000   -0.02983   -3.10555
 26 Mo    0.00000   -0.00141    2.35838
 27 O     2.47430   -0.00081   -0.42444
 28 O    -2.47430   -0.00081   -0.42444
 29 O    -0.00000    0.01039    2.33306
 30 O     0.00000   -0.01883   -3.00745
 31 Mo   -0.00000    0.25941   -0.07922
 32 Mo    0.00000   -0.00449   -0.00559
 33 O     2.61157   -0.02771   -0.26223
 34 O    -2.61157   -0.02771   -0.26223
 35 O    -0.00000    0.02863    2.20867
 36 O     0.00000   -0.01747    0.14903
 37 Mo    0.00000   -0.31261   -0.00728
 38 Mo   -0.00000    0.01526    0.02144
 39 O     0.01252   -0.01448    0.01500
 40 O    -0.01252   -0.01448    0.01500
 41 O     0.00000   -0.03957    0.45238
 42 O     0.00000    0.00293   -0.08275
 43 Mo   -0.00000    0.03639   -0.31119
 44 Mo    0.00000   -0.35228   -2.78812
 45 O     0.12718    0.45126    0.35098
 46 O    -0.12718    0.45126    0.35098
 47 O     0.00000   -0.00899    0.04636
 48 O     0.00000   -0.00667    0.77377
 49 Mo   -0.00000    0.02893   -3.09337
 50 Mo   -0.00000    0.00469    2.34000
 51 O     2.46879   -0.00038   -0.42588
 52 O    -2.46879   -0.00038   -0.42588
 53 O    -0.00000    0.01392    2.32727
 54 O    -0.00000    0.01034   -2.99788
 55 Mo    0.00000   -0.03499    0.13799
 56 Mo    0.00000   -0.03865   -0.07124
 57 O     2.60405    0.02425   -0.27531
 58 O    -2.60405    0.02425   -0.27531
 59 O     0.00000   -0.06535    2.43749
 60 O     0.00000   -0.05784    0.07801
 61 Mo   -0.00000    0.34621    0.02301
 62 Mo    0.00000   -0.03653   -0.04339
 63 O     0.00737    0.00324    0.03472
 64 O    -0.00737    0.00324    0.03472
 65 O     0.00000   -0.00030   -0.14656
 66 O    -0.00000    0.03015    0.04347
 67 Mo    0.00000   -0.13973   -0.27645
 68 Mo    0.00000   -0.04051    0.30259
 69 O    -0.05568   -0.24342    0.73346
 70 O     0.05568   -0.24342    0.73346
 71 O    -0.00000    0.21692   -0.00613
 72 N     0.00000   -0.05280   -0.03820
 73 N     0.00000   -0.00200    0.00233
 74 O    -0.00000    0.15753   -0.27750

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.492685   24.583847    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.078056   25.612932    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.265821   25.985649    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:49:18  -6.03   +inf  -632.228013    2      1      
iter:   2  22:51:45  -4.75  -3.67  -632.268183    3      1      
iter:   3  22:54:11  -4.93  -2.83  -632.228235    3      1      
iter:   4  22:56:38  -5.62  -4.28  -632.228566    2      1      
iter:   5  22:59:03  -5.85  -4.37  -632.228102    2      1      
iter:   6  23:01:28  -6.43  -4.67  -632.228264    2      1      
iter:   7  23:03:53  -6.68  -5.09  -632.228215    2      1      
iter:   8  23:06:18  -6.99  -5.27  -632.228213    2      1      
iter:   9  23:08:43  -7.35  -5.32  -632.228243    2      1      
iter:  10  23:11:07  -7.61  -5.55  -632.228222    2      1      

Converged after 10 iterations.

Dipole moment: (-59.247003, -42.472787, -0.459956) |e|*Ang

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

Kinetic:       +207.281791
Potential:     -414.193581
External:        +0.000000
XC:            -437.581766
Entropy (-ST):   -1.442911
Local:          +12.986790
--------------------------
Free energy:   -632.949678
Extrapolated:  -632.228222

Fermi level: -5.29979

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.19045    0.05577
  0   319     -5.18005    0.05154
  0   320     -5.17107    0.04807
  0   321     -5.10623    0.02803

  1   318     -5.43724    0.35471
  1   319     -5.39929    0.32448
  1   320     -5.38526    0.31180
  1   321     -5.32544    0.25057



Forces in eV/Ang:
  0 O    -0.00000    0.00773    0.78089
  1 Mo    0.00000   -0.00658   -3.06549
  2 Mo    0.00000   -0.00276    2.34906
  3 O     2.46927    0.00079   -0.42356
  4 O    -2.46927    0.00079   -0.42356
  5 O     0.00000   -0.01590    2.34030
  6 O    -0.00000    0.00290   -3.02611
  7 Mo    0.00000   -0.18089   -0.16549
  8 Mo   -0.00000    0.06879   -0.20903
  9 O     2.61917    0.01973   -0.24160
 10 O    -2.61917    0.01973   -0.24160
 11 O     0.00000   -0.04051    2.19788
 12 O    -0.00000    0.08299    0.07692
 13 Mo    0.00000   -0.17832   -0.02370
 14 Mo   -0.00000    0.04141   -0.02067
 15 O     0.00564    0.00822    0.00297
 16 O    -0.00564    0.00822    0.00297
 17 O    -0.00000    0.31854   -0.18030
 18 O    -0.00000    0.01734    0.01882
 19 Mo   -0.00000    0.02178    0.32981
 20 Mo    0.00000   -0.29124    0.94195
 21 O    -0.27542   -0.00658   -0.14996
 22 O     0.27542   -0.00658   -0.14996
 23 O     0.00000   -0.16973   -0.07421
 24 O     0.00000   -0.00129    0.78485
 25 Mo    0.00000   -0.02984   -3.10544
 26 Mo    0.00000   -0.00141    2.35851
 27 O     2.47457   -0.00081   -0.42460
 28 O    -2.47457   -0.00081   -0.42460
 29 O    -0.00000    0.01037    2.33328
 30 O     0.00000   -0.01881   -3.00756
 31 Mo   -0.00000    0.25935   -0.07893
 32 Mo    0.00000   -0.00449   -0.00495
 33 O     2.61170   -0.02771   -0.26197
 34 O    -2.61170   -0.02771   -0.26197
 35 O    -0.00000    0.02865    2.20930
 36 O     0.00000   -0.01741    0.14955
 37 Mo    0.00000   -0.31243   -0.00683
 38 Mo   -0.00000    0.01518    0.02210
 39 O     0.01247   -0.01444    0.01549
 40 O    -0.01247   -0.01444    0.01549
 41 O     0.00000   -0.03957    0.45284
 42 O     0.00000    0.00252   -0.08242
 43 Mo   -0.00000    0.03679   -0.31102
 44 Mo    0.00000   -0.35320   -2.78744
 45 O     0.12709    0.45155    0.35108
 46 O    -0.12709    0.45155    0.35108
 47 O     0.00000   -0.00890    0.04594
 48 O     0.00000   -0.00666    0.77454
 49 Mo   -0.00000    0.02895   -3.09324
 50 Mo   -0.00000    0.00468    2.34013
 51 O     2.46905   -0.00038   -0.42605
 52 O    -2.46905   -0.00038   -0.42605
 53 O    -0.00000    0.01390    2.32756
 54 O    -0.00000    0.01030   -2.99796
 55 Mo    0.00000   -0.03498    0.13819
 56 Mo    0.00000   -0.03862   -0.07056
 57 O     2.60416    0.02427   -0.27506
 58 O    -2.60416    0.02427   -0.27506
 59 O     0.00000   -0.06536    2.43795
 60 O     0.00000   -0.05793    0.07878
 61 Mo   -0.00000    0.34618    0.02348
 62 Mo    0.00000   -0.03647   -0.04282
 63 O     0.00732    0.00325    0.03509
 64 O    -0.00732    0.00325    0.03509
 65 O     0.00000   -0.00073   -0.14623
 66 O    -0.00000    0.03030    0.04371
 67 Mo    0.00000   -0.13962   -0.27639
 68 Mo    0.00000   -0.04000    0.30188
 69 O    -0.05611   -0.24372    0.73356
 70 O     0.05611   -0.24372    0.73356
 71 O    -0.00000    0.21692   -0.00604
 72 N     0.00000   -0.04301   -0.01573
 73 N     0.00000   -0.01286   -0.00721
 74 O    -0.00000    0.15877   -0.28303

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.491357   24.585248    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.077548   25.613237    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.265628   25.985485    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:31:42  -5.03   +inf  -632.229218    2      1      
iter:   2  23:34:12  -5.01  -3.82  -632.236251    2      1      
iter:   3  23:36:42  -5.20  -3.02  -632.228152    3      1      
iter:   4  23:39:12  -5.73  -4.31  -632.227836    3      1      
iter:   5  23:41:40  -6.06  -4.23  -632.228344    2      1      
iter:   6  23:44:08  -6.49  -4.69  -632.228236    2      1      
iter:   7  23:46:33  -6.70  -5.00  -632.228298    2      1      
iter:   8  23:48:59  -6.99  -4.86  -632.228088    2      1      
iter:   9  23:51:24  -7.14  -4.45  -632.228231    2      1      
iter:  10  23:53:48  -7.31  -5.23  -632.228293    2      1      
iter:  11  23:56:12  -7.46  -4.79  -632.228214    2      1      

Converged after 11 iterations.

Dipole moment: (-59.246996, -42.474117, -0.459015) |e|*Ang

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

Kinetic:       +207.292826
Potential:     -414.203202
External:        +0.000000
XC:            -437.584501
Entropy (-ST):   -1.442994
Local:          +12.988160
--------------------------
Free energy:   -632.949711
Extrapolated:  -632.228214

Fermi level: -5.29882

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.18951    0.05578
  0   319     -5.17912    0.05156
  0   320     -5.17015    0.04809
  0   321     -5.10529    0.02804

  1   318     -5.43619    0.35465
  1   319     -5.39838    0.32453
  1   320     -5.38429    0.31179
  1   321     -5.32448    0.25057



Forces in eV/Ang:
  0 O    -0.00000    0.00773    0.78082
  1 Mo    0.00000   -0.00661   -3.06557
  2 Mo    0.00000   -0.00276    2.34889
  3 O     2.46925    0.00079   -0.42369
  4 O    -2.46925    0.00079   -0.42369
  5 O     0.00000   -0.01592    2.34019
  6 O    -0.00000    0.00290   -3.02633
  7 Mo    0.00000   -0.18087   -0.16548
  8 Mo   -0.00000    0.06881   -0.20914
  9 O     2.61926    0.01973   -0.24156
 10 O    -2.61926    0.01973   -0.24156
 11 O     0.00000   -0.04051    2.19769
 12 O    -0.00000    0.08302    0.07677
 13 Mo    0.00000   -0.17863   -0.02370
 14 Mo   -0.00000    0.04138   -0.02069
 15 O     0.00562    0.00820    0.00300
 16 O    -0.00562    0.00820    0.00300
 17 O    -0.00000    0.31874   -0.17925
 18 O    -0.00000    0.01734    0.01870
 19 Mo   -0.00000    0.02173    0.32934
 20 Mo    0.00000   -0.29090    0.94536
 21 O    -0.27526   -0.00600   -0.14888
 22 O     0.27526   -0.00600   -0.14888
 23 O     0.00000   -0.16965   -0.07434
 24 O     0.00000   -0.00129    0.78477
 25 Mo    0.00000   -0.02981   -3.10555
 26 Mo    0.00000   -0.00140    2.35836
 27 O     2.47456   -0.00081   -0.42474
 28 O    -2.47456   -0.00081   -0.42474
 29 O    -0.00000    0.01037    2.33317
 30 O     0.00000   -0.01880   -3.00780
 31 Mo   -0.00000    0.25932   -0.07891
 32 Mo    0.00000   -0.00452   -0.00513
 33 O     2.61183   -0.02771   -0.26195
 34 O    -2.61183   -0.02771   -0.26195
 35 O    -0.00000    0.02866    2.20907
 36 O     0.00000   -0.01750    0.14943
 37 Mo    0.00000   -0.31215   -0.00666
 38 Mo   -0.00000    0.01511    0.02220
 39 O     0.01245   -0.01444    0.01554
 40 O    -0.01245   -0.01444    0.01554
 41 O     0.00000   -0.03972    0.45319
 42 O     0.00000    0.00255   -0.08261
 43 Mo   -0.00000    0.03683   -0.31088
 44 Mo    0.00000   -0.35457   -2.78503
 45 O     0.12538    0.44985    0.35389
 46 O    -0.12538    0.44985    0.35389
 47 O     0.00000   -0.00897    0.04616
 48 O     0.00000   -0.00665    0.77447
 49 Mo   -0.00000    0.02894   -3.09333
 50 Mo   -0.00000    0.00468    2.33996
 51 O     2.46903   -0.00038   -0.42619
 52 O    -2.46903   -0.00038   -0.42619
 53 O    -0.00000    0.01391    2.32744
 54 O    -0.00000    0.01028   -2.99819
 55 Mo    0.00000   -0.03497    0.13821
 56 Mo    0.00000   -0.03861   -0.07069
 57 O     2.60425    0.02426   -0.27503
 58 O    -2.60425    0.02426   -0.27503
 59 O     0.00000   -0.06536    2.43776
 60 O     0.00000   -0.05787    0.07869
 61 Mo   -0.00000    0.34653    0.02359
 62 Mo    0.00000   -0.03641   -0.04279
 63 O     0.00730    0.00328    0.03506
 64 O    -0.00730    0.00328    0.03506
 65 O     0.00000   -0.00088   -0.14659
 66 O    -0.00000    0.03033    0.04341
 67 Mo    0.00000   -0.13960   -0.27665
 68 Mo    0.00000   -0.03931    0.30127
 69 O    -0.05595   -0.24381    0.73354
 70 O     0.05595   -0.24381    0.73354
 71 O    -0.00000    0.21692   -0.00593
 72 N     0.00000   -0.04804   -0.05351
 73 N    -0.00000    0.01782    0.01068
 74 O    -0.00000    0.14653   -0.28264

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.487375   24.588659    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.076590   25.614285    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.264734   25.984867    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:05:13  -4.18   +inf  -632.235009    3      1      
iter:   2  00:07:39  -3.92  -3.26  -632.409288    3      1      
iter:   3  00:10:05  -4.17  -2.43  -632.229283    3      1      
iter:   4  00:12:30  -4.75  -3.79  -632.227102    3      1      
iter:   5  00:14:56  -5.08  -3.59  -632.228107    2      1      
iter:   6  00:17:21  -5.34  -4.45  -632.228481    2      1      
iter:   7  00:19:47  -5.84  -4.20  -632.228181    2      1      
iter:   8  00:22:14  -6.03  -4.58  -632.228235    2      1      
iter:   9  00:24:40  -6.12  -4.77  -632.228294    2      1      
iter:  10  00:27:06  -6.37  -4.68  -632.227926    2      1      
iter:  11  00:29:33  -6.62  -4.40  -632.228130    2      1      
iter:  12  00:32:00  -6.88  -4.66  -632.228288    2      1      
iter:  13  00:34:28  -7.21  -4.57  -632.228223    2      1      
iter:  14  00:36:56  -7.60  -4.98  -632.228181    2      1      

Converged after 14 iterations.

Dipole moment: (-59.246979, -42.476952, -0.455411) |e|*Ang

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

Kinetic:       +207.305652
Potential:     -414.215479
External:        +0.000000
XC:            -437.587214
Entropy (-ST):   -1.443229
Local:          +12.990474
--------------------------
Free energy:   -632.949795
Extrapolated:  -632.228181

Fermi level: -5.29538

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.18629    0.05588
  0   319     -5.17566    0.05155
  0   320     -5.16663    0.04806
  0   321     -5.10186    0.02804

  1   318     -5.43266    0.35459
  1   319     -5.39486    0.32446
  1   320     -5.38083    0.31178
  1   321     -5.32094    0.25046



Forces in eV/Ang:
  0 O    -0.00000    0.00773    0.78075
  1 Mo    0.00000   -0.00665   -3.06549
  2 Mo    0.00000   -0.00276    2.34881
  3 O     2.46913    0.00080   -0.42376
  4 O    -2.46913    0.00080   -0.42376
  5 O     0.00000   -0.01592    2.34021
  6 O    -0.00000    0.00290   -3.02629
  7 Mo    0.00000   -0.18084   -0.16567
  8 Mo   -0.00000    0.06888   -0.20936
  9 O     2.61909    0.01976   -0.24165
 10 O    -2.61909    0.01976   -0.24165
 11 O     0.00000   -0.04048    2.19748
 12 O    -0.00000    0.08327    0.07677
 13 Mo    0.00000   -0.17966   -0.02402
 14 Mo   -0.00000    0.04137   -0.02106
 15 O     0.00554    0.00824    0.00306
 16 O    -0.00554    0.00824    0.00306
 17 O    -0.00000    0.32020   -0.17547
 18 O    -0.00000    0.01733    0.01880
 19 Mo   -0.00000    0.02133    0.32833
 20 Mo    0.00000   -0.29511    0.94368
 21 O    -0.27504   -0.00461   -0.14761
 22 O     0.27504   -0.00461   -0.14761
 23 O     0.00000   -0.16976   -0.07329
 24 O     0.00000   -0.00130    0.78467
 25 Mo    0.00000   -0.02975   -3.10550
 26 Mo    0.00000   -0.00140    2.35827
 27 O     2.47443   -0.00080   -0.42481
 28 O    -2.47443   -0.00080   -0.42481
 29 O    -0.00000    0.01035    2.33319
 30 O     0.00000   -0.01877   -3.00777
 31 Mo   -0.00000    0.25931   -0.07904
 32 Mo    0.00000   -0.00459   -0.00539
 33 O     2.61177   -0.02773   -0.26203
 34 O    -2.61177   -0.02773   -0.26203
 35 O    -0.00000    0.02867    2.20875
 36 O     0.00000   -0.01770    0.14950
 37 Mo    0.00000   -0.31166   -0.00666
 38 Mo   -0.00000    0.01493    0.02205
 39 O     0.01238   -0.01446    0.01568
 40 O    -0.01238   -0.01446    0.01568
 41 O     0.00000   -0.04006    0.45141
 42 O     0.00000    0.00257   -0.08252
 43 Mo   -0.00000    0.03734   -0.31130
 44 Mo    0.00000   -0.35667   -2.78753
 45 O     0.12222    0.44557    0.35934
 46 O    -0.12222    0.44557    0.35934
 47 O     0.00000   -0.00942    0.04689
 48 O     0.00000   -0.00664    0.77439
 49 Mo   -0.00000    0.02892   -3.09326
 50 Mo   -0.00000    0.00468    2.33987
 51 O     2.46891   -0.00039   -0.42625
 52 O    -2.46891   -0.00039   -0.42625
 53 O    -0.00000    0.01393    2.32744
 54 O    -0.00000    0.01025   -2.99815
 55 Mo    0.00000   -0.03498    0.13804
 56 Mo    0.00000   -0.03863   -0.07093
 57 O     2.60411    0.02425   -0.27511
 58 O    -2.60411    0.02425   -0.27511
 59 O     0.00000   -0.06541    2.43743
 60 O     0.00000   -0.05777    0.07884
 61 Mo   -0.00000    0.34796    0.02307
 62 Mo    0.00000   -0.03626   -0.04292
 63 O     0.00735    0.00328    0.03496
 64 O    -0.00735    0.00328    0.03496
 65 O     0.00000   -0.00129   -0.14767
 66 O    -0.00000    0.03038    0.04331
 67 Mo    0.00000   -0.13945   -0.27821
 68 Mo    0.00000   -0.03663    0.30015
 69 O    -0.05532   -0.24368    0.73420
 70 O     0.05532   -0.24368    0.73420
 71 O    -0.00000    0.21705   -0.00510
 72 N     0.00000   -0.06583   -0.08084
 73 N    -0.00000    0.03120    0.00453
 74 O    -0.00000    0.15441   -0.27617

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.484724   24.590132    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.076235   25.614796    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.264187   25.984581    ( 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  00:48:47  -4.66   +inf  -632.228392    2      1      
iter:   2  00:51:16  -5.34  -4.36  -632.227846    2      1      
iter:   3  00:53:44  -5.68  -3.89  -632.228913    2      1      
iter:   4  00:56:12  -5.64  -3.97  -632.228321    3      1      
iter:   5  00:58:40  -5.96  -4.19  -632.228677    2      1      
iter:   6  01:01:08  -6.15  -4.21  -632.228020    2      1      
iter:   7  01:03:37  -6.40  -4.42  -632.228307    2      1      
iter:   8  01:06:06  -6.69  -4.63  -632.228173    2      1      
iter:   9  01:08:35  -6.78  -4.86  -632.228098    2      1      
iter:  10  01:11:05  -6.82  -4.64  -632.228190    2      1      
iter:  11  01:13:33  -7.31  -5.35  -632.228155    2      1      
iter:  12  01:16:00  -7.62  -5.24  -632.228200    2      1      

Converged after 12 iterations.

Dipole moment: (-59.246972, -42.478104, -0.453297) |e|*Ang

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

Kinetic:       +207.271587
Potential:     -414.189094
External:        +0.000000
XC:            -437.577924
Entropy (-ST):   -1.443425
Local:          +12.988942
--------------------------
Free energy:   -632.949913
Extrapolated:  -632.228200

Fermi level: -5.29344

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.18447    0.05593
  0   319     -5.17372    0.05155
  0   320     -5.16467    0.04805
  0   321     -5.09993    0.02804

  1   318     -5.43065    0.35454
  1   319     -5.39292    0.32447
  1   320     -5.37889    0.31179
  1   321     -5.31894    0.25041



Forces in eV/Ang:
  0 O    -0.00000    0.00774    0.78069
  1 Mo    0.00000   -0.00666   -3.06545
  2 Mo    0.00000   -0.00277    2.34883
  3 O     2.46915    0.00080   -0.42371
  4 O    -2.46915    0.00080   -0.42371
  5 O     0.00000   -0.01593    2.34012
  6 O    -0.00000    0.00289   -3.02623
  7 Mo    0.00000   -0.18082   -0.16570
  8 Mo   -0.00000    0.06892   -0.20944
  9 O     2.61913    0.01977   -0.24170
 10 O    -2.61913    0.01977   -0.24170
 11 O     0.00000   -0.04046    2.19752
 12 O    -0.00000    0.08341    0.07677
 13 Mo    0.00000   -0.18045   -0.02419
 14 Mo   -0.00000    0.04138   -0.02121
 15 O     0.00556    0.00824    0.00291
 16 O    -0.00556    0.00824    0.00291
 17 O    -0.00000    0.32164   -0.17449
 18 O    -0.00000    0.01734    0.01870
 19 Mo   -0.00000    0.02124    0.32868
 20 Mo    0.00000   -0.30102    0.93879
 21 O    -0.27514   -0.00426   -0.14720
 22 O     0.27514   -0.00426   -0.14720
 23 O     0.00000   -0.16989   -0.07285
 24 O     0.00000   -0.00130    0.78461
 25 Mo    0.00000   -0.02971   -3.10548
 26 Mo    0.00000   -0.00140    2.35831
 27 O     2.47445   -0.00080   -0.42476
 28 O    -2.47445   -0.00080   -0.42476
 29 O    -0.00000    0.01035    2.33314
 30 O     0.00000   -0.01875   -3.00772
 31 Mo   -0.00000    0.25929   -0.07909
 32 Mo    0.00000   -0.00465   -0.00543
 33 O     2.61189   -0.02775   -0.26210
 34 O    -2.61189   -0.02775   -0.26210
 35 O    -0.00000    0.02866    2.20878
 36 O     0.00000   -0.01784    0.14949
 37 Mo    0.00000   -0.31150   -0.00637
 38 Mo   -0.00000    0.01484    0.02214
 39 O     0.01240   -0.01442    0.01561
 40 O    -0.01240   -0.01442    0.01561
 41 O     0.00000   -0.04002    0.45123
 42 O     0.00000    0.00266   -0.08266
 43 Mo   -0.00000    0.03754   -0.31149
 44 Mo    0.00000   -0.35560   -2.78843
 45 O     0.12051    0.44426    0.36123
 46 O    -0.12051    0.44426    0.36123
 47 O     0.00000   -0.00963    0.04742
 48 O     0.00000   -0.00665    0.77433
 49 Mo   -0.00000    0.02891   -3.09321
 50 Mo   -0.00000    0.00468    2.33991
 51 O     2.46892   -0.00039   -0.42620
 52 O    -2.46892   -0.00039   -0.42620
 53 O    -0.00000    0.01394    2.32729
 54 O    -0.00000    0.01024   -2.99810
 55 Mo    0.00000   -0.03497    0.13798
 56 Mo    0.00000   -0.03865   -0.07107
 57 O     2.60416    0.02425   -0.27517
 58 O    -2.60416    0.02425   -0.27517
 59 O     0.00000   -0.06542    2.43754
 60 O     0.00000   -0.05762    0.07887
 61 Mo   -0.00000    0.34889    0.02301
 62 Mo    0.00000   -0.03620   -0.04271
 63 O     0.00740    0.00325    0.03482
 64 O    -0.00740    0.00325    0.03482
 65 O     0.00000   -0.00162   -0.14776
 66 O    -0.00000    0.03028    0.04327
 67 Mo    0.00000   -0.13927   -0.27874
 68 Mo    0.00000   -0.03477    0.30004
 69 O    -0.05553   -0.24385    0.73426
 70 O     0.05553   -0.24385    0.73426
 71 O    -0.00000    0.21693   -0.00482
 72 N     0.00000   -0.06846   -0.04084
 73 N     0.00000    0.00042   -0.03037
 74 O    -0.00000    0.16374   -0.27783

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.481337   24.591629    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.075860   25.615122    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.263611   25.984350    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:30:21  -4.49   +inf  -632.228699    3      1      
iter:   2  01:32:47  -4.80  -3.72  -632.237823    3      1      
iter:   3  01:35:13  -5.02  -3.04  -632.231743    3      1      
iter:   4  01:37:38  -5.43  -3.53  -632.228037    3      1      
iter:   5  01:40:03  -5.51  -4.29  -632.228294    2      1      
iter:   6  01:42:28  -6.00  -4.43  -632.228304    2      1      
iter:   7  01:44:53  -6.16  -4.80  -632.228135    2      1      
iter:   8  01:47:19  -6.45  -4.51  -632.228372    2      1      
iter:   9  01:49:44  -6.57  -4.46  -632.228243    2      1      
iter:  10  01:52:10  -6.62  -4.72  -632.228208    2      1      
iter:  11  01:54:37  -6.96  -5.07  -632.228230    2      1      
iter:  12  01:57:03  -7.37  -5.23  -632.228269    2      1      
iter:  13  01:59:28  -7.60  -5.01  -632.228159    2      1      

Converged after 13 iterations.

Dipole moment: (-59.246964, -42.479467, -0.450948) |e|*Ang

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

Kinetic:       +207.204763
Potential:     -414.136825
External:        +0.000000
XC:            -437.562652
Entropy (-ST):   -1.443886
Local:          +12.988497
--------------------------
Free energy:   -632.950102
Extrapolated:  -632.228159

Fermi level: -5.29084

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.18189    0.05594
  0   319     -5.17124    0.05160
  0   320     -5.16241    0.04818
  0   321     -5.09737    0.02805

  1   318     -5.42773    0.35431
  1   319     -5.39047    0.32459
  1   320     -5.37623    0.31173
  1   321     -5.31651    0.25059



Forces in eV/Ang:
  0 O    -0.00000    0.00773    0.78029
  1 Mo    0.00000   -0.00669   -3.06472
  2 Mo    0.00000   -0.00278    2.34973
  3 O     2.46991    0.00080   -0.42343
  4 O    -2.46991    0.00080   -0.42343
  5 O     0.00000   -0.01594    2.34068
  6 O    -0.00000    0.00288   -3.02558
  7 Mo    0.00000   -0.18077   -0.16503
  8 Mo   -0.00000    0.06894   -0.20883
  9 O     2.61923    0.01978   -0.24132
 10 O    -2.61923    0.01978   -0.24132
 11 O     0.00000   -0.04047    2.19782
 12 O    -0.00000    0.08355    0.07716
 13 Mo    0.00000   -0.18141   -0.02379
 14 Mo   -0.00000    0.04134   -0.02103
 15 O     0.00530    0.00823    0.00314
 16 O    -0.00530    0.00823    0.00314
 17 O    -0.00000    0.32392   -0.17428
 18 O    -0.00000    0.01750    0.01882
 19 Mo   -0.00000    0.02129    0.32891
 20 Mo    0.00000   -0.30951    0.93301
 21 O    -0.27561   -0.00406   -0.14653
 22 O     0.27561   -0.00406   -0.14653
 23 O     0.00000   -0.17029   -0.07281
 24 O     0.00000   -0.00130    0.78420
 25 Mo    0.00000   -0.02967   -3.10478
 26 Mo    0.00000   -0.00139    2.35921
 27 O     2.47521   -0.00080   -0.42448
 28 O    -2.47521   -0.00080   -0.42448
 29 O    -0.00000    0.01035    2.33368
 30 O     0.00000   -0.01877   -3.00707
 31 Mo   -0.00000    0.25924   -0.07838
 32 Mo    0.00000   -0.00471   -0.00485
 33 O     2.61206   -0.02777   -0.26174
 34 O    -2.61206   -0.02777   -0.26174
 35 O    -0.00000    0.02866    2.20895
 36 O     0.00000   -0.01794    0.14969
 37 Mo    0.00000   -0.31128   -0.00546
 38 Mo   -0.00000    0.01470    0.02275
 39 O     0.01220   -0.01448    0.01583
 40 O    -0.01220   -0.01448    0.01583
 41 O     0.00000   -0.04000    0.45197
 42 O     0.00000    0.00267   -0.08286
 43 Mo   -0.00000    0.03758   -0.31231
 44 Mo    0.00000   -0.35336   -2.78811
 45 O     0.11797    0.44291    0.36349
 46 O    -0.11797    0.44291    0.36349
 47 O     0.00000   -0.00966    0.04786
 48 O     0.00000   -0.00663    0.77392
 49 Mo   -0.00000    0.02889   -3.09249
 50 Mo   -0.00000    0.00468    2.34079
 51 O     2.46968   -0.00039   -0.42592
 52 O    -2.46968   -0.00039   -0.42592
 53 O    -0.00000    0.01395    2.32780
 54 O    -0.00000    0.01026   -2.99744
 55 Mo    0.00000   -0.03497    0.13862
 56 Mo    0.00000   -0.03863   -0.07054
 57 O     2.60426    0.02426   -0.27479
 58 O    -2.60426    0.02426   -0.27479
 59 O     0.00000   -0.06544    2.43777
 60 O     0.00000   -0.05750    0.07926
 61 Mo   -0.00000    0.34988    0.02346
 62 Mo    0.00000   -0.03603   -0.04218
 63 O     0.00720    0.00334    0.03484
 64 O    -0.00720    0.00334    0.03484
 65 O     0.00000   -0.00213   -0.14806
 66 O    -0.00000    0.03025    0.04305
 67 Mo    0.00000   -0.13883   -0.27954
 68 Mo    0.00000   -0.03236    0.29884
 69 O    -0.05588   -0.24439    0.73429
 70 O     0.05588   -0.24439    0.73429
 71 O    -0.00000    0.21677   -0.00461
 72 N     0.00000   -0.05105    0.01890
 73 N     0.00000   -0.03953   -0.07190
 74 O    -0.00000    0.16314   -0.28305

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.479903   24.591761    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.075943   25.614576    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.263337   25.984325    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:11:22  -4.61   +inf  -632.273969    2      1      
iter:   2  02:13:50  -3.04  -2.80  -633.882212    3      1      
iter:   3  02:16:17  -3.37  -1.97  -632.237382    4      1      
iter:   4  02:18:45  -4.13  -3.23  -632.228570    3      1      
iter:   5  02:21:14  -4.65  -3.93  -632.228475    3      1      
iter:   6  02:23:41  -4.86  -3.84  -632.228319    2      1      
iter:   7  02:26:09  -5.22  -4.60  -632.228313    2      1      
iter:   8  02:28:36  -5.48  -4.70  -632.228247    2      1      
iter:   9  02:31:02  -5.79  -4.94  -632.228424    2      1      
iter:  10  02:33:27  -6.13  -4.58  -632.228266    2      1      
iter:  11  02:35:51  -6.48  -4.99  -632.228209    2      1      
iter:  12  02:38:14  -6.66  -4.85  -632.228229    2      1      
iter:  13  02:40:37  -6.91  -5.14  -632.228253    2      1      
iter:  14  02:43:00  -7.19  -5.20  -632.228192    2      1      
iter:  15  02:45:11  -7.40  -5.18  -632.228232    2      1      

Converged after 15 iterations.

Dipole moment: (-59.246958, -42.480365, -0.448539) |e|*Ang

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

Kinetic:       +207.194359
Potential:     -414.126582
External:        +0.000000
XC:            -437.561113
Entropy (-ST):   -1.443898
Local:          +12.987053
--------------------------
Free energy:   -632.950181
Extrapolated:  -632.228232

Fermi level: -5.28887

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.18026    0.05608
  0   319     -5.16918    0.05156
  0   320     -5.16009    0.04805
  0   321     -5.09539    0.02805

  1   318     -5.42596    0.35446
  1   319     -5.38834    0.32445
  1   320     -5.37433    0.31179
  1   321     -5.31427    0.25029



Forces in eV/Ang:
  0 O    -0.00000    0.00775    0.78042
  1 Mo    0.00000   -0.00669   -3.06513
  2 Mo    0.00000   -0.00277    2.34880
  3 O     2.46906    0.00080   -0.42371
  4 O    -2.46906    0.00080   -0.42371
  5 O     0.00000   -0.01592    2.34036
  6 O    -0.00000    0.00289   -3.02636
  7 Mo    0.00000   -0.18080   -0.16562
  8 Mo   -0.00000    0.06897   -0.20955
  9 O     2.61905    0.01979   -0.24172
 10 O    -2.61905    0.01979   -0.24172
 11 O     0.00000   -0.04045    2.19746
 12 O    -0.00000    0.08370    0.07684
 13 Mo    0.00000   -0.18181   -0.02421
 14 Mo   -0.00000    0.04135   -0.02123
 15 O     0.00540    0.00829    0.00311
 16 O    -0.00540    0.00829    0.00311
 17 O    -0.00000    0.32546   -0.17589
 18 O    -0.00000    0.01756    0.01915
 19 Mo   -0.00000    0.02135    0.32844
 20 Mo    0.00000   -0.31510    0.92413
 21 O    -0.27527   -0.00380   -0.14622
 22 O     0.27527   -0.00380   -0.14622
 23 O     0.00000   -0.17070   -0.07205
 24 O     0.00000   -0.00131    0.78433
 25 Mo    0.00000   -0.02966   -3.10523
 26 Mo    0.00000   -0.00140    2.35826
 27 O     2.47436   -0.00079   -0.42476
 28 O    -2.47436   -0.00079   -0.42476
 29 O    -0.00000    0.01035    2.33333
 30 O     0.00000   -0.01873   -3.00784
 31 Mo   -0.00000    0.25928   -0.07891
 32 Mo    0.00000   -0.00473   -0.00551
 33 O     2.61191   -0.02776   -0.26213
 34 O    -2.61191   -0.02776   -0.26213
 35 O    -0.00000    0.02869    2.20866
 36 O     0.00000   -0.01795    0.14942
 37 Mo    0.00000   -0.31176   -0.00530
 38 Mo   -0.00000    0.01480    0.02238
 39 O     0.01229   -0.01445    0.01592
 40 O    -0.01229   -0.01445    0.01592
 41 O     0.00000   -0.03966    0.45041
 42 O     0.00000    0.00281   -0.08244
 43 Mo   -0.00000    0.03803   -0.31331
 44 Mo    0.00000   -0.34978   -2.79735
 45 O     0.11790    0.44221    0.36493
 46 O    -0.11790    0.44221    0.36493
 47 O     0.00000   -0.01041    0.04860
 48 O     0.00000   -0.00663    0.77405
 49 Mo   -0.00000    0.02890   -3.09292
 50 Mo   -0.00000    0.00469    2.33985
 51 O     2.46883   -0.00039   -0.42620
 52 O    -2.46883   -0.00039   -0.42620
 53 O    -0.00000    0.01394    2.32748
 54 O    -0.00000    0.01020   -2.99823
 55 Mo    0.00000   -0.03497    0.13815
 56 Mo    0.00000   -0.03864   -0.07114
 57 O     2.60408    0.02425   -0.27519
 58 O    -2.60408    0.02425   -0.27519
 59 O     0.00000   -0.06547    2.43741
 60 O     0.00000   -0.05746    0.07897
 61 Mo   -0.00000    0.35054    0.02311
 62 Mo    0.00000   -0.03619   -0.04263
 63 O     0.00734    0.00327    0.03485
 64 O    -0.00734    0.00327    0.03485
 65 O     0.00000   -0.00236   -0.14878
 66 O    -0.00000    0.03019    0.04298
 67 Mo    0.00000   -0.13895   -0.28092
 68 Mo    0.00000   -0.03185    0.29897
 69 O    -0.05493   -0.24399    0.73480
 70 O     0.05493   -0.24399    0.73480
 71 O    -0.00000    0.21736   -0.00385
 72 N     0.00000   -0.03767    0.05027
 73 N     0.00000   -0.05943   -0.08115
 74 O    -0.00000    0.16473   -0.28743

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.470720   24.596707    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.074839   25.614098    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.261465   25.983493    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:50:46  -3.61   +inf  -632.230475    3      1      
iter:   2  02:53:14  -3.94  -3.37  -632.335855    3      1      
iter:   3  02:55:41  -4.19  -2.60  -632.229954    3      1      
iter:   4  02:58:08  -4.52  -3.24  -632.231837    2      1      
iter:   5  03:00:34  -4.85  -3.48  -632.228020    3      1      
iter:   6  03:03:00  -5.10  -3.94  -632.229183    2      1      
iter:   7  03:05:26  -5.25  -3.81  -632.228005    2      1      
iter:   8  03:07:51  -5.54  -4.09  -632.228496    2      1      
iter:   9  03:10:16  -5.78  -4.32  -632.228061    2      1      
iter:  10  03:12:41  -5.85  -4.17  -632.228368    2      1      
iter:  11  03:15:07  -6.39  -4.75  -632.228198    2      1      
iter:  12  03:17:34  -6.74  -4.65  -632.228348    2      1      
iter:  13  03:20:00  -7.04  -4.80  -632.228304    2      1      
iter:  14  03:22:28  -6.98  -5.01  -632.228202    2      1      
iter:  15  03:24:55  -7.52  -4.84  -632.228352    2      1      

Converged after 15 iterations.

Dipole moment: (-59.246906, -42.487290, -0.437144) |e|*Ang

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

Kinetic:       +207.217456
Potential:     -414.148907
External:        +0.000000
XC:            -437.563707
Entropy (-ST):   -1.444531
Local:          +12.989071
--------------------------
Free energy:   -632.950618
Extrapolated:  -632.228352

Fermi level: -5.27833

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.17051    0.05641
  0   319     -5.15859    0.05154
  0   320     -5.14920    0.04792
  0   321     -5.08489    0.02806

  1   318     -5.41534    0.35440
  1   319     -5.37762    0.32429
  1   320     -5.36386    0.31186
  1   321     -5.30328    0.24980



Forces in eV/Ang:
  0 O    -0.00000    0.00778    0.78040
  1 Mo    0.00000   -0.00676   -3.06555
  2 Mo    0.00000   -0.00279    2.34815
  3 O     2.46842    0.00081   -0.42396
  4 O    -2.46842    0.00081   -0.42396
  5 O     0.00000   -0.01593    2.33945
  6 O    -0.00000    0.00286   -3.02637
  7 Mo    0.00000   -0.18075   -0.16587
  8 Mo   -0.00000    0.06911   -0.21011
  9 O     2.61873    0.01984   -0.24185
 10 O    -2.61873    0.01984   -0.24185
 11 O     0.00000   -0.04038    2.19733
 12 O    -0.00000    0.08427    0.07680
 13 Mo    0.00000   -0.18380   -0.02467
 14 Mo   -0.00000    0.04147   -0.02272
 15 O     0.00531    0.00824    0.00268
 16 O    -0.00531    0.00824    0.00268
 17 O    -0.00000    0.33002   -0.17469
 18 O    -0.00000    0.01778    0.01897
 19 Mo   -0.00000    0.02073    0.32708
 20 Mo    0.00000   -0.33762    0.89783
 21 O    -0.27525   -0.00171   -0.14303
 22 O     0.27525   -0.00171   -0.14303
 23 O     0.00000   -0.17200   -0.06793
 24 O     0.00000   -0.00132    0.78427
 25 Mo    0.00000   -0.02954   -3.10573
 26 Mo    0.00000   -0.00139    2.35764
 27 O     2.47373   -0.00079   -0.42502
 28 O    -2.47373   -0.00079   -0.42502
 29 O    -0.00000    0.01032    2.33255
 30 O     0.00000   -0.01865   -3.00792
 31 Mo   -0.00000    0.25924   -0.07916
 32 Mo    0.00000   -0.00489   -0.00594
 33 O     2.61186   -0.02783   -0.26231
 34 O    -2.61186   -0.02783   -0.26231
 35 O    -0.00000    0.02870    2.20823
 36 O     0.00000   -0.01825    0.14953
 37 Mo    0.00000   -0.31245   -0.00417
 38 Mo   -0.00000    0.01417    0.02151
 39 O     0.01223   -0.01432    0.01593
 40 O    -0.01223   -0.01432    0.01593
 41 O     0.00000   -0.03992    0.44706
 42 O     0.00000    0.00277   -0.08271
 43 Mo   -0.00000    0.03876   -0.31707
 44 Mo    0.00000   -0.34261   -2.81795
 45 O     0.11361    0.43410    0.37468
 46 O    -0.11361    0.43410    0.37468
 47 O     0.00000   -0.01183    0.05134
 48 O     0.00000   -0.00663    0.77403
 49 Mo   -0.00000    0.02887   -3.09337
 50 Mo   -0.00000    0.00469    2.33926
 51 O     2.46819   -0.00040   -0.42646
 52 O    -2.46819   -0.00040   -0.42646
 53 O    -0.00000    0.01398    2.32643
 54 O    -0.00000    0.01014   -2.99825
 55 Mo    0.00000   -0.03494    0.13782
 56 Mo    0.00000   -0.03871   -0.07175
 57 O     2.60383    0.02425   -0.27533
 58 O    -2.60383    0.02425   -0.27533
 59 O     0.00000   -0.06556    2.43726
 60 O     0.00000   -0.05716    0.07913
 61 Mo   -0.00000    0.35426    0.02162
 62 Mo    0.00000   -0.03582   -0.04333
 63 O     0.00746    0.00324    0.03430
 64 O    -0.00746    0.00324    0.03430
 65 O     0.00000   -0.00299   -0.15081
 66 O    -0.00000    0.03003    0.04272
 67 Mo    0.00000   -0.13804   -0.28607
 68 Mo    0.00000   -0.02501    0.29839
 69 O    -0.05207   -0.24303    0.73726
 70 O     0.05207   -0.24303    0.73726
 71 O    -0.00000    0.21823   -0.00084
 72 N    -0.00000    0.02963    0.00507
 73 N     0.00000   -0.07665   -0.08748
 74 O    -0.00000    0.16163   -0.29380

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.473047   24.595591    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.074814   25.613702    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.261640   25.983587    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:38:58  -4.17   +inf  -632.332367    3      1      
iter:   2  03:41:25  -2.53  -2.55  -637.277827    3      1      
iter:   3  03:43:52  -2.89  -1.76  -632.236895    3      1      
iter:   4  03:46:19  -3.61  -3.18  -632.228446    3      1      
iter:   5  03:48:45  -4.15  -3.37  -632.233433    3      1      
iter:   6  03:51:12  -4.38  -3.43  -632.228868    2      1      
iter:   7  03:53:38  -4.69  -4.08  -632.228630    2      1      
iter:   8  03:56:03  -5.00  -4.26  -632.228828    2      1      
iter:   9  03:58:28  -5.32  -4.16  -632.228561    2      1      
iter:  10  04:00:53  -5.60  -4.48  -632.228476    2      1      
iter:  11  04:03:18  -5.91  -4.49  -632.228672    2      1      
iter:  12  04:05:43  -6.17  -4.42  -632.228548    2      1      
iter:  13  04:08:08  -6.35  -4.52  -632.228353    2      1      
iter:  14  04:10:31  -6.69  -4.89  -632.228474    2      1      
iter:  15  04:12:43  -6.81  -4.71  -632.228372    2      1      
iter:  16  04:14:54  -7.02  -5.19  -632.228317    2      1      
iter:  17  04:17:05  -7.33  -4.95  -632.228405    2      1      
iter:  18  04:19:16  -7.58  -5.13  -632.228376    2      1      

Converged after 18 iterations.

Dipole moment: (-59.246966, -42.486732, -0.439506) |e|*Ang

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

Kinetic:       +207.272140
Potential:     -414.186820
External:        +0.000000
XC:            -437.577380
Entropy (-ST):   -1.444475
Local:          +12.985922
--------------------------
Free energy:   -632.950614
Extrapolated:  -632.228376

Fermi level: -5.28029

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.17206    0.05624
  0   319     -5.16070    0.05160
  0   320     -5.15161    0.04809
  0   321     -5.08691    0.02807

  1   318     -5.41713    0.35427
  1   319     -5.37976    0.32445
  1   320     -5.36578    0.31182
  1   321     -5.30556    0.25014



Forces in eV/Ang:
  0 O    -0.00000    0.00776    0.77952
  1 Mo    0.00000   -0.00674   -3.06467
  2 Mo    0.00000   -0.00279    2.34933
  3 O     2.46908    0.00082   -0.42341
  4 O    -2.46908    0.00082   -0.42341
  5 O     0.00000   -0.01596    2.34005
  6 O    -0.00000    0.00286   -3.02577
  7 Mo    0.00000   -0.18074   -0.16605
  8 Mo   -0.00000    0.06914   -0.21041
  9 O     2.61899    0.01982   -0.24168
 10 O    -2.61899    0.01982   -0.24168
 11 O     0.00000   -0.04038    2.19743
 12 O    -0.00000    0.08407    0.07709
 13 Mo    0.00000   -0.18308   -0.02405
 14 Mo   -0.00000    0.04134   -0.02204
 15 O     0.00526    0.00822    0.00273
 16 O    -0.00526    0.00822    0.00273
 17 O    -0.00000    0.32839   -0.17505
 18 O    -0.00000    0.01739    0.01875
 19 Mo   -0.00000    0.02067    0.32627
 20 Mo    0.00000   -0.33175    0.90036
 21 O    -0.27500   -0.00214   -0.14332
 22 O     0.27500   -0.00214   -0.14332
 23 O     0.00000   -0.17171   -0.06902
 24 O     0.00000   -0.00131    0.78339
 25 Mo    0.00000   -0.02957   -3.10480
 26 Mo    0.00000   -0.00140    2.35883
 27 O     2.47440   -0.00080   -0.42447
 28 O    -2.47440   -0.00080   -0.42447
 29 O    -0.00000    0.01036    2.33316
 30 O     0.00000   -0.01869   -3.00727
 31 Mo   -0.00000    0.25926   -0.07937
 32 Mo    0.00000   -0.00487   -0.00630
 33 O     2.61201   -0.02780   -0.26214
 34 O    -2.61201   -0.02780   -0.26214
 35 O    -0.00000    0.02867    2.20830
 36 O     0.00000   -0.01822    0.14968
 37 Mo    0.00000   -0.31277   -0.00391
 38 Mo   -0.00000    0.01434    0.02206
 39 O     0.01230   -0.01438    0.01575
 40 O    -0.01230   -0.01438    0.01575
 41 O     0.00000   -0.03970    0.45038
 42 O     0.00000    0.00336   -0.08293
 43 Mo   -0.00000    0.03862   -0.31704
 44 Mo    0.00000   -0.34167   -2.80622
 45 O     0.11358    0.43658    0.37187
 46 O    -0.11358    0.43658    0.37187
 47 O     0.00000   -0.01131    0.05048
 48 O     0.00000   -0.00662    0.77316
 49 Mo   -0.00000    0.02885   -3.09245
 50 Mo   -0.00000    0.00470    2.34043
 51 O     2.46886   -0.00040   -0.42589
 52 O    -2.46886   -0.00040   -0.42589
 53 O    -0.00000    0.01398    2.32707
 54 O    -0.00000    0.01019   -2.99766
 55 Mo    0.00000   -0.03497    0.13758
 56 Mo    0.00000   -0.03875   -0.07217
 57 O     2.60401    0.02425   -0.27517
 58 O    -2.60401    0.02425   -0.27517
 59 O     0.00000   -0.06550    2.43736
 60 O     0.00000   -0.05726    0.07922
 61 Mo   -0.00000    0.35334    0.02259
 62 Mo    0.00000   -0.03584   -0.04243
 63 O     0.00744    0.00331    0.03451
 64 O    -0.00744    0.00331    0.03451
 65 O     0.00000   -0.00268   -0.14958
 66 O    -0.00000    0.02994    0.04278
 67 Mo    0.00000   -0.13819   -0.28481
 68 Mo    0.00000   -0.02697    0.29918
 69 O    -0.05343   -0.24370    0.73514
 70 O     0.05343   -0.24370    0.73514
 71 O    -0.00000    0.21763   -0.00238
 72 N     0.00000   -0.04435   -0.02348
 73 N     0.00000   -0.03972   -0.03288
 74 O    -0.00000    0.15827   -0.28717

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.471019   24.596541    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.073917   25.613220    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.260802   25.983259    ( 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  04:24:50  -4.75   +inf  -632.229616    3      1      
iter:   2  04:27:18  -4.24  -3.41  -632.330151    3      1      
iter:   3  04:29:46  -4.48  -2.61  -632.227396    3      1      
iter:   4  04:32:14  -5.01  -3.52  -632.229712    3      1      
iter:   5  04:34:43  -5.52  -3.83  -632.228129    3      1      
iter:   6  04:37:14  -6.09  -4.06  -632.228578    2      1      
iter:   7  04:39:43  -6.43  -4.42  -632.228425    2      1      
iter:   8  04:42:13  -6.61  -4.80  -632.228484    2      1      
iter:   9  04:44:41  -6.69  -4.66  -632.228348    2      1      
iter:  10  04:47:09  -6.98  -5.02  -632.228342    2      1      
iter:  11  04:49:36  -7.30  -5.08  -632.228391    2      1      
iter:  12  04:52:01  -7.62  -5.24  -632.228373    2      1      

Converged after 12 iterations.

Dipole moment: (-59.246913, -42.488820, -0.437142) |e|*Ang

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

Kinetic:       +207.340137
Potential:     -414.245007
External:        +0.000000
XC:            -437.589092
Entropy (-ST):   -1.444559
Local:          +12.987867
--------------------------
Free energy:   -632.950653
Extrapolated:  -632.228373

Fermi level: -5.27795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.16992    0.05632
  0   319     -5.15835    0.05160
  0   320     -5.14916    0.04805
  0   321     -5.08458    0.02808

  1   318     -5.41477    0.35426
  1   319     -5.37739    0.32443
  1   320     -5.36345    0.31183
  1   321     -5.30310    0.25003



Forces in eV/Ang:
  0 O    -0.00000    0.00776    0.77998
  1 Mo    0.00000   -0.00675   -3.06440
  2 Mo    0.00000   -0.00279    2.34918
  3 O     2.46934    0.00081   -0.42361
  4 O    -2.46934    0.00081   -0.42361
  5 O     0.00000   -0.01596    2.34023
  6 O    -0.00000    0.00286   -3.02570
  7 Mo    0.00000   -0.18071   -0.16591
  8 Mo   -0.00000    0.06912   -0.21004
  9 O     2.61897    0.01983   -0.24161
 10 O    -2.61897    0.01983   -0.24161
 11 O     0.00000   -0.04039    2.19770
 12 O    -0.00000    0.08422    0.07747
 13 Mo    0.00000   -0.18314   -0.02387
 14 Mo   -0.00000    0.04133   -0.02208
 15 O     0.00521    0.00815    0.00286
 16 O    -0.00521    0.00815    0.00286
 17 O    -0.00000    0.32940   -0.17576
 18 O    -0.00000    0.01750    0.01899
 19 Mo   -0.00000    0.02038    0.32562
 20 Mo    0.00000   -0.33311    0.89698
 21 O    -0.27424   -0.00173   -0.14281
 22 O     0.27424   -0.00173   -0.14281
 23 O     0.00000   -0.17137   -0.06834
 24 O     0.00000   -0.00132    0.78386
 25 Mo    0.00000   -0.02955   -3.10455
 26 Mo    0.00000   -0.00140    2.35867
 27 O     2.47465   -0.00079   -0.42467
 28 O    -2.47465   -0.00079   -0.42467
 29 O    -0.00000    0.01034    2.33337
 30 O     0.00000   -0.01867   -3.00723
 31 Mo   -0.00000    0.25921   -0.07921
 32 Mo    0.00000   -0.00489   -0.00600
 33 O     2.61207   -0.02782   -0.26206
 34 O    -2.61207   -0.02782   -0.26206
 35 O    -0.00000    0.02867    2.20854
 36 O     0.00000   -0.01823    0.15005
 37 Mo    0.00000   -0.31285   -0.00370
 38 Mo   -0.00000    0.01421    0.02229
 39 O     0.01222   -0.01430    0.01597
 40 O    -0.01222   -0.01430    0.01597
 41 O     0.00000   -0.03980    0.44940
 42 O     0.00000    0.00280   -0.08284
 43 Mo   -0.00000    0.03919   -0.31698
 44 Mo    0.00000   -0.34412   -2.80958
 45 O     0.11202    0.43421    0.37663
 46 O    -0.11202    0.43421    0.37663
 47 O     0.00000   -0.01182    0.05127
 48 O     0.00000   -0.00660    0.77363
 49 Mo   -0.00000    0.02885   -3.09218
 50 Mo   -0.00000    0.00470    2.34027
 51 O     2.46911   -0.00040   -0.42610
 52 O    -2.46911   -0.00040   -0.42610
 53 O    -0.00000    0.01399    2.32727
 54 O    -0.00000    0.01016   -2.99760
 55 Mo    0.00000   -0.03496    0.13769
 56 Mo    0.00000   -0.03874   -0.07181
 57 O     2.60401    0.02426   -0.27509
 58 O    -2.60401    0.02426   -0.27509
 59 O     0.00000   -0.06551    2.43754
 60 O     0.00000   -0.05724    0.07974
 61 Mo   -0.00000    0.35397    0.02248
 62 Mo    0.00000   -0.03574   -0.04230
 63 O     0.00737    0.00333    0.03453
 64 O    -0.00737    0.00333    0.03453
 65 O     0.00000   -0.00314   -0.14999
 66 O    -0.00000    0.03023    0.04257
 67 Mo    0.00000   -0.13819   -0.28575
 68 Mo    0.00000   -0.02740    0.29751
 69 O    -0.05273   -0.24324    0.73634
 70 O     0.05273   -0.24324    0.73634
 71 O    -0.00000    0.21797   -0.00147
 72 N     0.00000   -0.03002   -0.07388
 73 N     0.00000    0.00013    0.00186
 74 O    -0.00000    0.14458   -0.29316

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.468624   24.597107    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.072766   25.612749    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.259248   25.982624    ( 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  05:00:02  -4.49   +inf  -632.237136    3      1      
iter:   2  05:02:29  -3.51  -3.04  -632.799931    3      1      
iter:   3  05:04:57  -3.82  -2.22  -632.227378    3      1      
iter:   4  05:07:24  -4.56  -3.51  -632.230769    3      1      
iter:   5  05:09:50  -4.98  -3.64  -632.228067    3      1      
iter:   6  05:12:17  -5.42  -4.13  -632.228537    2      1      
iter:   7  05:14:43  -5.74  -4.27  -632.228396    2      1      
iter:   8  05:17:11  -5.88  -4.58  -632.228273    2      1      
iter:   9  05:19:37  -6.28  -4.89  -632.228385    2      1      
iter:  10  05:22:04  -6.46  -4.76  -632.228150    2      1      
iter:  11  05:24:31  -6.74  -4.63  -632.228357    2      1      
iter:  12  05:26:56  -7.08  -4.90  -632.228296    2      1      
iter:  13  05:29:21  -7.39  -5.17  -632.228309    2      1      
iter:  14  05:31:47  -7.49  -5.15  -632.228253    2      1      

Converged after 14 iterations.

Dipole moment: (-59.246904, -42.490502, -0.434914) |e|*Ang

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

Kinetic:       +207.402517
Potential:     -414.294988
External:        +0.000000
XC:            -437.601415
Entropy (-ST):   -1.444785
Local:          +12.988026
--------------------------
Free energy:   -632.950645
Extrapolated:  -632.228253

Fermi level: -5.27567

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.16763    0.05632
  0   319     -5.15616    0.05164
  0   320     -5.14709    0.04813
  0   321     -5.08235    0.02809

  1   318     -5.41228    0.35412
  1   319     -5.37527    0.32457
  1   320     -5.36116    0.31182
  1   321     -5.30093    0.25014



Forces in eV/Ang:
  0 O    -0.00000    0.00776    0.77969
  1 Mo    0.00000   -0.00675   -3.06443
  2 Mo    0.00000   -0.00279    2.34926
  3 O     2.46966    0.00082   -0.42361
  4 O    -2.46966    0.00082   -0.42361
  5 O     0.00000   -0.01597    2.34034
  6 O    -0.00000    0.00286   -3.02559
  7 Mo    0.00000   -0.18069   -0.16565
  8 Mo   -0.00000    0.06912   -0.20993
  9 O     2.61913    0.01983   -0.24147
 10 O    -2.61913    0.01983   -0.24147
 11 O     0.00000   -0.04039    2.19785
 12 O    -0.00000    0.08428    0.07759
 13 Mo    0.00000   -0.18343   -0.02315
 14 Mo   -0.00000    0.04132   -0.02177
 15 O     0.00506    0.00811    0.00293
 16 O    -0.00506    0.00811    0.00293
 17 O    -0.00000    0.33063   -0.17618
 18 O    -0.00000    0.01761    0.01931
 19 Mo   -0.00000    0.02053    0.32555
 20 Mo    0.00000   -0.33880    0.88912
 21 O    -0.27429   -0.00181   -0.14267
 22 O     0.27429   -0.00181   -0.14267
 23 O     0.00000   -0.17167   -0.06756
 24 O     0.00000   -0.00132    0.78357
 25 Mo    0.00000   -0.02953   -3.10459
 26 Mo    0.00000   -0.00139    2.35877
 27 O     2.47498   -0.00079   -0.42467
 28 O    -2.47498   -0.00079   -0.42467
 29 O    -0.00000    0.01035    2.33347
 30 O     0.00000   -0.01867   -3.00711
 31 Mo   -0.00000    0.25919   -0.07896
 32 Mo    0.00000   -0.00493   -0.00585
 33 O     2.61229   -0.02783   -0.26195
 34 O    -2.61229   -0.02783   -0.26195
 35 O    -0.00000    0.02869    2.20865
 36 O     0.00000   -0.01823    0.15001
 37 Mo    0.00000   -0.31297   -0.00278
 38 Mo   -0.00000    0.01410    0.02274
 39 O     0.01209   -0.01428    0.01607
 40 O    -0.01209   -0.01428    0.01607
 41 O     0.00000   -0.03980    0.45076
 42 O     0.00000    0.00273   -0.08296
 43 Mo   -0.00000    0.03908   -0.31788
 44 Mo    0.00000   -0.34192   -2.80741
 45 O     0.11073    0.43370    0.37769
 46 O    -0.11073    0.43370    0.37769
 47 O     0.00000   -0.01206    0.05177
 48 O     0.00000   -0.00660    0.77334
 49 Mo   -0.00000    0.02883   -3.09221
 50 Mo   -0.00000    0.00469    2.34037
 51 O     2.46944   -0.00040   -0.42610
 52 O    -2.46944   -0.00040   -0.42610
 53 O    -0.00000    0.01400    2.32733
 54 O    -0.00000    0.01017   -2.99748
 55 Mo    0.00000   -0.03495    0.13792
 56 Mo    0.00000   -0.03872   -0.07170
 57 O     2.60418    0.02426   -0.27497
 58 O    -2.60418    0.02426   -0.27497
 59 O     0.00000   -0.06553    2.43776
 60 O     0.00000   -0.05721    0.07985
 61 Mo   -0.00000    0.35458    0.02297
 62 Mo    0.00000   -0.03563   -0.04182
 63 O     0.00724    0.00337    0.03451
 64 O    -0.00724    0.00337    0.03451
 65 O     0.00000   -0.00346   -0.14972
 66 O    -0.00000    0.03026    0.04245
 67 Mo    0.00000   -0.13797   -0.28663
 68 Mo    0.00000   -0.02605    0.29673
 69 O    -0.05329   -0.24392    0.73600
 70 O     0.05329   -0.24392    0.73600
 71 O    -0.00000    0.21812   -0.00093
 72 N     0.00000   -0.02333   -0.08091
 73 N     0.00000   -0.00696    0.01692
 74 O    -0.00000    0.16036   -0.28497

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.463802   24.598249    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.070403   25.612530    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.256678   25.981621    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:37:10  -4.06   +inf  -632.237776    3      1      
iter:   2  05:39:35  -3.81  -3.19  -632.471787    3      1      
iter:   3  05:42:00  -4.07  -2.37  -632.227681    3      1      
iter:   4  05:44:25  -4.65  -3.93  -632.228896    2      1      
iter:   5  05:46:51  -5.04  -3.85  -632.227622    3      1      
iter:   6  05:49:17  -5.28  -4.05  -632.228560    2      1      
iter:   7  05:51:43  -5.75  -4.00  -632.227964    2      1      
iter:   8  05:54:08  -5.98  -4.49  -632.228019    2      1      
iter:   9  05:56:32  -6.23  -4.80  -632.227982    2      1      
iter:  10  05:58:56  -6.41  -4.87  -632.227856    2      1      
iter:  11  06:01:21  -6.59  -4.45  -632.227927    2      1      
iter:  12  06:03:45  -6.95  -5.06  -632.228048    2      1      
iter:  13  06:06:10  -7.36  -4.82  -632.227941    2      1      
iter:  14  06:08:35  -7.52  -5.17  -632.227956    2      1      

Converged after 14 iterations.

Dipole moment: (-59.246878, -42.492723, -0.431980) |e|*Ang

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

Kinetic:       +207.410616
Potential:     -414.303323
External:        +0.000000
XC:            -437.601263
Entropy (-ST):   -1.445034
Local:          +12.988531
--------------------------
Free energy:   -632.950473
Extrapolated:  -632.227956

Fermi level: -5.27281

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.16509    0.05645
  0   319     -5.15328    0.05162
  0   320     -5.14412    0.04808
  0   321     -5.07949    0.02809

  1   318     -5.40940    0.35409
  1   319     -5.37236    0.32452
  1   320     -5.35831    0.31182
  1   321     -5.29797    0.25002



Forces in eV/Ang:
  0 O    -0.00000    0.00775    0.77987
  1 Mo    0.00000   -0.00675   -3.06429
  2 Mo    0.00000   -0.00279    2.34938
  3 O     2.46938    0.00082   -0.42361
  4 O    -2.46938    0.00082   -0.42361
  5 O     0.00000   -0.01597    2.34031
  6 O    -0.00000    0.00287   -3.02614
  7 Mo    0.00000   -0.18064   -0.16610
  8 Mo   -0.00000    0.06917   -0.20985
  9 O     2.61905    0.01986   -0.24145
 10 O    -2.61905    0.01986   -0.24145
 11 O     0.00000   -0.04037    2.19762
 12 O    -0.00000    0.08456    0.07742
 13 Mo    0.00000   -0.18432   -0.02343
 14 Mo   -0.00000    0.04129   -0.02193
 15 O     0.00508    0.00820    0.00309
 16 O    -0.00508    0.00820    0.00309
 17 O    -0.00000    0.33364   -0.17812
 18 O    -0.00000    0.01763    0.01936
 19 Mo   -0.00000    0.01989    0.32558
 20 Mo    0.00000   -0.34857    0.88198
 21 O    -0.27455   -0.00162   -0.14273
 22 O     0.27455   -0.00162   -0.14273
 23 O     0.00000   -0.17214   -0.06695
 24 O     0.00000   -0.00132    0.78376
 25 Mo    0.00000   -0.02953   -3.10450
 26 Mo    0.00000   -0.00138    2.35888
 27 O     2.47469   -0.00079   -0.42467
 28 O    -2.47469   -0.00079   -0.42467
 29 O    -0.00000    0.01035    2.33337
 30 O     0.00000   -0.01863   -3.00770
 31 Mo   -0.00000    0.25914   -0.07932
 32 Mo    0.00000   -0.00498   -0.00572
 33 O     2.61228   -0.02785   -0.26191
 34 O    -2.61228   -0.02785   -0.26191
 35 O    -0.00000    0.02868    2.20827
 36 O     0.00000   -0.01836    0.14986
 37 Mo    0.00000   -0.31259   -0.00285
 38 Mo   -0.00000    0.01402    0.02276
 39 O     0.01212   -0.01435    0.01630
 40 O    -0.01212   -0.01435    0.01630
 41 O     0.00000   -0.03961    0.44916
 42 O     0.00000    0.00280   -0.08281
 43 Mo   -0.00000    0.03985   -0.31842
 44 Mo    0.00000   -0.34295   -2.81053
 45 O     0.10852    0.43143    0.38155
 46 O    -0.10852    0.43143    0.38155
 47 O     0.00000   -0.01219    0.05207
 48 O     0.00000   -0.00659    0.77354
 49 Mo   -0.00000    0.02883   -3.09209
 50 Mo   -0.00000    0.00468    2.34046
 51 O     2.46915   -0.00041   -0.42610
 52 O    -2.46915   -0.00041   -0.42610
 53 O    -0.00000    0.01398    2.32725
 54 O    -0.00000    0.01009   -2.99803
 55 Mo    0.00000   -0.03495    0.13752
 56 Mo    0.00000   -0.03873   -0.07156
 57 O     2.60410    0.02425   -0.27494
 58 O    -2.60410    0.02425   -0.27494
 59 O     0.00000   -0.06556    2.43727
 60 O     0.00000   -0.05715    0.07981
 61 Mo   -0.00000    0.35559    0.02237
 62 Mo    0.00000   -0.03556   -0.04191
 63 O     0.00748    0.00338    0.03463
 64 O    -0.00748    0.00338    0.03463
 65 O     0.00000   -0.00437   -0.15066
 66 O    -0.00000    0.03022    0.04257
 67 Mo    0.00000   -0.13764   -0.28802
 68 Mo    0.00000   -0.02381    0.29540
 69 O    -0.05244   -0.24392    0.73645
 70 O     0.05244   -0.24392    0.73645
 71 O    -0.00000    0.21829   -0.00054
 72 N    -0.00000    0.01637   -0.07751
 73 N     0.00000   -0.01971   -0.00690
 74 O    -0.00000    0.17575   -0.28557

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.458130   24.599216    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.067057   25.612419    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.253359   25.980381    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:20:55  -3.90   +inf  -632.229013    3      1      
iter:   2  06:23:21  -4.64  -3.74  -632.227756    3      1      
iter:   3  06:25:47  -5.00  -3.51  -632.227963    3      1      
iter:   4  06:28:14  -5.06  -3.50  -632.234971    2      1      
iter:   5  06:30:39  -5.16  -3.28  -632.227794    3      1      
iter:   6  06:33:03  -5.27  -4.13  -632.227217    2      1      
iter:   7  06:35:27  -5.56  -4.38  -632.227698    2      1      
iter:   8  06:37:51  -5.99  -4.30  -632.227283    2      1      
iter:   9  06:40:16  -6.40  -4.39  -632.227213    2      1      
iter:  10  06:42:41  -6.44  -4.45  -632.227413    2      1      
iter:  11  06:45:06  -6.55  -4.75  -632.227433    2      1      
iter:  12  06:47:31  -6.76  -5.09  -632.227377    2      1      
iter:  13  06:49:57  -7.19  -4.93  -632.227438    2      1      
iter:  14  06:52:22  -7.61  -5.18  -632.227408    2      1      

Converged after 14 iterations.

Dipole moment: (-59.246867, -42.494888, -0.429912) |e|*Ang

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

Kinetic:       +207.385141
Potential:     -414.284555
External:        +0.000000
XC:            -437.593826
Entropy (-ST):   -1.445388
Local:          +12.988526
--------------------------
Free energy:   -632.950103
Extrapolated:  -632.227408

Fermi level: -5.27085

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.16337    0.05656
  0   319     -5.15130    0.05162
  0   320     -5.14217    0.04809
  0   321     -5.07753    0.02809

  1   318     -5.40730    0.35400
  1   319     -5.37037    0.32450
  1   320     -5.35632    0.31180
  1   321     -5.29598    0.25000



Forces in eV/Ang:
  0 O    -0.00000    0.00776    0.77974
  1 Mo    0.00000   -0.00672   -3.06403
  2 Mo    0.00000   -0.00279    2.34954
  3 O     2.46965    0.00082   -0.42356
  4 O    -2.46965    0.00082   -0.42356
  5 O     0.00000   -0.01598    2.34040
  6 O    -0.00000    0.00287   -3.02537
  7 Mo    0.00000   -0.18063   -0.16561
  8 Mo   -0.00000    0.06915   -0.20982
  9 O     2.61897    0.01987   -0.24146
 10 O    -2.61897    0.01987   -0.24146
 11 O     0.00000   -0.04035    2.19765
 12 O    -0.00000    0.08468    0.07732
 13 Mo    0.00000   -0.18518   -0.02342
 14 Mo   -0.00000    0.04129   -0.02218
 15 O     0.00509    0.00819    0.00293
 16 O    -0.00509    0.00819    0.00293
 17 O    -0.00000    0.33688   -0.18073
 18 O    -0.00000    0.01766    0.01941
 19 Mo   -0.00000    0.01984    0.32571
 20 Mo    0.00000   -0.35686    0.87778
 21 O    -0.27461   -0.00173   -0.14377
 22 O     0.27461   -0.00173   -0.14377
 23 O     0.00000   -0.17214   -0.06707
 24 O     0.00000   -0.00132    0.78363
 25 Mo    0.00000   -0.02951   -3.10425
 26 Mo    0.00000   -0.00138    2.35905
 27 O     2.47496   -0.00079   -0.42462
 28 O    -2.47496   -0.00079   -0.42462
 29 O    -0.00000    0.01036    2.33347
 30 O     0.00000   -0.01863   -3.00690
 31 Mo   -0.00000    0.25915   -0.07884
 32 Mo    0.00000   -0.00503   -0.00556
 33 O     2.61228   -0.02787   -0.26194
 34 O    -2.61228   -0.02787   -0.26194
 35 O    -0.00000    0.02868    2.20824
 36 O     0.00000   -0.01857    0.14953
 37 Mo    0.00000   -0.31227   -0.00253
 38 Mo   -0.00000    0.01395    0.02281
 39 O     0.01206   -0.01430    0.01622
 40 O    -0.01206   -0.01430    0.01622
 41 O     0.00000   -0.03932    0.44920
 42 O     0.00000    0.00280   -0.08307
 43 Mo   -0.00000    0.04034   -0.31831
 44 Mo    0.00000   -0.34673   -2.80830
 45 O     0.10539    0.42933    0.38582
 46 O    -0.10539    0.42933    0.38582
 47 O     0.00000   -0.01251    0.05256
 48 O     0.00000   -0.00659    0.77342
 49 Mo   -0.00000    0.02880   -3.09182
 50 Mo   -0.00000    0.00468    2.34064
 51 O     2.46942   -0.00041   -0.42605
 52 O    -2.46942   -0.00041   -0.42605
 53 O    -0.00000    0.01398    2.32727
 54 O    -0.00000    0.01011   -2.99723
 55 Mo    0.00000   -0.03494    0.13801
 56 Mo    0.00000   -0.03871   -0.07157
 57 O     2.60400    0.02427   -0.27496
 58 O    -2.60400    0.02427   -0.27496
 59 O     0.00000   -0.06560    2.43736
 60 O     0.00000   -0.05683    0.07968
 61 Mo   -0.00000    0.35670    0.02205
 62 Mo    0.00000   -0.03550   -0.04192
 63 O     0.00738    0.00334    0.03444
 64 O    -0.00738    0.00334    0.03444
 65 O     0.00000   -0.00535   -0.15059
 66 O    -0.00000    0.03028    0.04245
 67 Mo    0.00000   -0.13778   -0.28880
 68 Mo    0.00000   -0.02275    0.29316
 69 O    -0.05233   -0.24411    0.73650
 70 O     0.05233   -0.24411    0.73650
 71 O    -0.00000    0.21823   -0.00038
 72 N    -0.00000    0.05668   -0.05819
 73 N     0.00000   -0.03918   -0.04116
 74 O    -0.00000    0.18695   -0.28899

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.440876   24.601843    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.055703   25.612332    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.242502   25.976328    ( 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  07:11:07  -2.90   +inf  -632.236015    3      1      
iter:   2  07:13:33  -3.60  -3.22  -632.339277    3      1      
iter:   3  07:15:59  -3.95  -2.58  -632.242120    3      1      
iter:   4  07:18:24  -4.17  -2.88  -632.241676    3      1      
iter:   5  07:20:47  -4.28  -3.09  -632.226026    3      1      
iter:   6  07:23:12  -4.30  -3.90  -632.228698    3      1      
iter:   7  07:25:36  -4.51  -3.44  -632.225389    3      1      
iter:   8  07:28:01  -5.00  -3.69  -632.225828    2      1      
iter:   9  07:30:27  -5.35  -4.33  -632.225296    2      1      
iter:  10  07:32:53  -5.27  -3.83  -632.225964    2      1      
iter:  11  07:35:20  -5.88  -4.30  -632.225343    2      1      
iter:  12  07:37:45  -5.89  -4.25  -632.225797    2      1      
iter:  13  07:40:10  -6.26  -4.47  -632.225762    2      1      
iter:  14  07:42:34  -6.45  -4.60  -632.225895    2      1      
iter:  15  07:44:58  -6.66  -4.34  -632.225688    2      1      
iter:  16  07:47:23  -7.04  -5.00  -632.225611    2      1      
iter:  17  07:49:48  -7.15  -4.81  -632.225925    2      1      
iter:  18  07:52:14  -7.22  -4.51  -632.225672    2      1      
iter:  19  07:54:40  -7.25  -4.75  -632.225642    2      1      
iter:  20  07:57:03  -7.61  -5.17  -632.225646    2      1      

Converged after 20 iterations.

Dipole moment: (-59.246868, -42.501213, -0.426577) |e|*Ang

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

Kinetic:       +207.299202
Potential:     -414.222602
External:        +0.000000
XC:            -437.566604
Entropy (-ST):   -1.446402
Local:          +12.987560
--------------------------
Free energy:   -632.948847
Extrapolated:  -632.225646

Fermi level: -5.26762

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.16080    0.05684
  0   319     -5.14805    0.05161
  0   320     -5.13906    0.04813
  0   321     -5.07428    0.02808

  1   318     -5.40361    0.35366
  1   319     -5.36720    0.32455
  1   320     -5.35299    0.31171
  1   321     -5.29277    0.25002



Forces in eV/Ang:
  0 O    -0.00000    0.00777    0.77948
  1 Mo    0.00000   -0.00665   -3.06399
  2 Mo    0.00000   -0.00281    2.34947
  3 O     2.46968    0.00083   -0.42368
  4 O    -2.46968    0.00083   -0.42368
  5 O     0.00000   -0.01601    2.34029
  6 O    -0.00000    0.00287   -3.02579
  7 Mo    0.00000   -0.18057   -0.16560
  8 Mo   -0.00000    0.06918   -0.20961
  9 O     2.61921    0.01990   -0.24136
 10 O    -2.61921    0.01990   -0.24136
 11 O     0.00000   -0.04035    2.19789
 12 O    -0.00000    0.08514    0.07748
 13 Mo    0.00000   -0.18841   -0.02351
 14 Mo   -0.00000    0.04120   -0.02201
 15 O     0.00499    0.00832    0.00336
 16 O    -0.00499    0.00832    0.00336
 17 O    -0.00000    0.34529   -0.18587
 18 O    -0.00000    0.01799    0.02023
 19 Mo   -0.00000    0.01955    0.32886
 20 Mo    0.00000   -0.39157    0.86743
 21 O    -0.27863   -0.00243   -0.14387
 22 O     0.27863   -0.00243   -0.14387
 23 O     0.00000   -0.17470   -0.06745
 24 O     0.00000   -0.00131    0.78340
 25 Mo    0.00000   -0.02949   -3.10430
 26 Mo    0.00000   -0.00136    2.35898
 27 O     2.47501   -0.00079   -0.42474
 28 O    -2.47501   -0.00079   -0.42474
 29 O    -0.00000    0.01038    2.33319
 30 O     0.00000   -0.01861   -3.00731
 31 Mo   -0.00000    0.25910   -0.07875
 32 Mo    0.00000   -0.00519   -0.00500
 33 O     2.61273   -0.02791   -0.26190
 34 O    -2.61273   -0.02791   -0.26190
 35 O    -0.00000    0.02868    2.20838
 36 O     0.00000   -0.01921    0.14908
 37 Mo    0.00000   -0.31114   -0.00104
 38 Mo   -0.00000    0.01379    0.02383
 39 O     0.01196   -0.01442    0.01680
 40 O    -0.01196   -0.01442    0.01680
 41 O     0.00000   -0.03838    0.44946
 42 O     0.00000    0.00289   -0.08343
 43 Mo   -0.00000    0.04143   -0.31995
 44 Mo    0.00000   -0.34413   -2.80352
 45 O     0.10004    0.42497    0.39025
 46 O    -0.10004    0.42497    0.39025
 47 O     0.00000   -0.01196    0.05340
 48 O     0.00000   -0.00659    0.77320
 49 Mo   -0.00000    0.02875   -3.09178
 50 Mo   -0.00000    0.00468    2.34056
 51 O     2.46945   -0.00042   -0.42617
 52 O    -2.46945   -0.00042   -0.42617
 53 O    -0.00000    0.01398    2.32693
 54 O    -0.00000    0.01008   -2.99757
 55 Mo    0.00000   -0.03492    0.13806
 56 Mo    0.00000   -0.03864   -0.07128
 57 O     2.60416    0.02428   -0.27490
 58 O    -2.60416    0.02428   -0.27490
 59 O     0.00000   -0.06567    2.43756
 60 O     0.00000   -0.05610    0.07984
 61 Mo   -0.00000    0.36006    0.02139
 62 Mo    0.00000   -0.03521   -0.04134
 63 O     0.00736    0.00334    0.03463
 64 O    -0.00736    0.00334    0.03463
 65 O     0.00000   -0.00861   -0.15166
 66 O    -0.00000    0.03032    0.04238
 67 Mo    0.00000   -0.13771   -0.28920
 68 Mo    0.00000   -0.01391    0.29307
 69 O    -0.05284   -0.24536    0.73676
 70 O     0.05284   -0.24536    0.73676
 71 O    -0.00000    0.21849    0.00054
 72 N    -0.00000    0.11094    0.02350
 73 N     0.00000   -0.14250   -0.14003
 74 O    -0.00000    0.23417   -0.28702

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.425083   24.604306    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.044521   25.613114    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.232900   25.972734    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:17:58  -2.98   +inf  -632.240494    3      1      
iter:   2  08:20:26  -3.46  -3.07  -632.594037    3      1      
iter:   3  08:22:53  -3.83  -2.28  -632.225983    3      1      
iter:   4  08:25:20  -4.10  -3.74  -632.227739    2      1      
iter:   5  08:27:48  -4.25  -3.44  -632.223889    3      1      
iter:   6  08:30:13  -4.55  -3.54  -632.225636    3      1      
iter:   7  08:32:38  -4.96  -3.67  -632.223847    3      1      
iter:   8  08:35:03  -5.39  -3.81  -632.223933    2      1      
iter:   9  08:37:26  -5.51  -4.07  -632.223892    2      1      
iter:  10  08:39:51  -5.38  -4.31  -632.223656    2      1      
iter:  11  08:42:15  -5.72  -4.00  -632.223638    2      1      
iter:  12  08:44:40  -6.05  -4.38  -632.224548    2      1      
iter:  13  08:47:05  -6.45  -4.08  -632.224023    2      1      
iter:  14  08:49:30  -6.67  -4.48  -632.223854    2      1      
iter:  15  08:51:56  -6.59  -4.82  -632.224030    2      1      
iter:  16  08:54:23  -6.99  -4.59  -632.223945    2      1      
iter:  17  08:56:49  -7.32  -4.71  -632.223834    2      1      
iter:  18  08:59:14  -7.59  -4.82  -632.223885    2      1      

Converged after 18 iterations.

Dipole moment: (-59.246855, -42.506074, -0.427154) |e|*Ang

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

Kinetic:       +207.104167
Potential:     -414.076927
External:        +0.000000
XC:            -437.517820
Entropy (-ST):   -1.447207
Local:          +12.990298
--------------------------
Free energy:   -632.947489
Extrapolated:  -632.223885

Fermi level: -5.26827

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.16197    0.05705
  0   319     -5.14864    0.05158
  0   320     -5.13972    0.04814
  0   321     -5.07489    0.02807

  1   318     -5.40390    0.35341
  1   319     -5.36793    0.32462
  1   320     -5.35356    0.31163
  1   321     -5.29342    0.25002



Forces in eV/Ang:
  0 O    -0.00000    0.00778    0.77925
  1 Mo    0.00000   -0.00658   -3.06464
  2 Mo    0.00000   -0.00281    2.34870
  3 O     2.46963    0.00084   -0.42388
  4 O    -2.46963    0.00084   -0.42388
  5 O     0.00000   -0.01605    2.34061
  6 O    -0.00000    0.00288   -3.02583
  7 Mo    0.00000   -0.18055   -0.16541
  8 Mo   -0.00000    0.06912   -0.20931
  9 O     2.61948    0.01991   -0.24126
 10 O    -2.61948    0.01991   -0.24126
 11 O     0.00000   -0.04035    2.19807
 12 O    -0.00000    0.08537    0.07732
 13 Mo    0.00000   -0.19076   -0.02363
 14 Mo   -0.00000    0.04109   -0.02202
 15 O     0.00507    0.00841    0.00351
 16 O    -0.00507    0.00841    0.00351
 17 O    -0.00000    0.35298   -0.19271
 18 O    -0.00000    0.01815    0.02083
 19 Mo   -0.00000    0.01974    0.33176
 20 Mo    0.00000   -0.41451    0.86430
 21 O    -0.27991   -0.00318   -0.14710
 22 O     0.27991   -0.00318   -0.14710
 23 O     0.00000   -0.17522   -0.07011
 24 O     0.00000   -0.00131    0.78318
 25 Mo    0.00000   -0.02948   -3.10502
 26 Mo    0.00000   -0.00133    2.35821
 27 O     2.47496   -0.00079   -0.42494
 28 O    -2.47496   -0.00079   -0.42494
 29 O    -0.00000    0.01041    2.33334
 30 O     0.00000   -0.01857   -3.00734
 31 Mo   -0.00000    0.25910   -0.07850
 32 Mo    0.00000   -0.00531   -0.00445
 33 O     2.61318   -0.02793   -0.26183
 34 O    -2.61318   -0.02793   -0.26183
 35 O    -0.00000    0.02868    2.20860
 36 O     0.00000   -0.01981    0.14820
 37 Mo    0.00000   -0.30877   -0.00080
 38 Mo   -0.00000    0.01375    0.02432
 39 O     0.01198   -0.01448    0.01703
 40 O    -0.01198   -0.01448    0.01703
 41 O     0.00000   -0.03815    0.45055
 42 O     0.00000    0.00291   -0.08405
 43 Mo   -0.00000    0.04184   -0.31757
 44 Mo    0.00000   -0.35526   -2.78742
 45 O     0.09239    0.42023    0.39994
 46 O    -0.09239    0.42023    0.39994
 47 O     0.00000   -0.01160    0.05286
 48 O     0.00000   -0.00659    0.77301
 49 Mo   -0.00000    0.02871   -3.09242
 50 Mo   -0.00000    0.00467    2.33977
 51 O     2.46938   -0.00042   -0.42637
 52 O    -2.46938   -0.00042   -0.42637
 53 O    -0.00000    0.01398    2.32707
 54 O    -0.00000    0.01003   -2.99756
 55 Mo    0.00000   -0.03492    0.13833
 56 Mo    0.00000   -0.03856   -0.07089
 57 O     2.60434    0.02428   -0.27484
 58 O    -2.60434    0.02428   -0.27484
 59 O     0.00000   -0.06573    2.43784
 60 O     0.00000   -0.05534    0.07974
 61 Mo   -0.00000    0.36228    0.02043
 62 Mo    0.00000   -0.03503   -0.04121
 63 O     0.00732    0.00330    0.03461
 64 O    -0.00732    0.00330    0.03461
 65 O     0.00000   -0.01171   -0.15181
 66 O    -0.00000    0.03044    0.04211
 67 Mo    0.00000   -0.13785   -0.28819
 68 Mo    0.00000   -0.00806    0.29023
 69 O    -0.05395   -0.24655    0.73644
 70 O     0.05395   -0.24655    0.73644
 71 O    -0.00000    0.21797   -0.00042
 72 N    -0.00000    0.14924    0.16122
 73 N     0.00000   -0.14927   -0.19776
 74 O    -0.00000    0.19013   -0.31007

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.411148   24.610921    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.037298   25.615004    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.224016   25.968436    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:19:56  -3.04   +inf  -632.237403    3      1      
iter:   2  09:22:23  -3.67  -3.17  -632.304309    3      1      
iter:   3  09:24:49  -3.91  -2.58  -632.244983    3      1      
iter:   4  09:27:13  -3.99  -2.96  -632.238058    3      1      
iter:   5  09:29:37  -4.31  -3.05  -632.222202    3      1      
iter:   6  09:32:01  -4.52  -3.95  -632.221893    3      1      
iter:   7  09:34:25  -4.74  -3.79  -632.222652    2      1      
iter:   8  09:36:50  -5.02  -3.80  -632.221041    2      1      
iter:   9  09:39:15  -5.44  -3.61  -632.221618    2      1      
iter:  10  09:41:41  -5.71  -4.36  -632.221951    2      1      
iter:  11  09:44:07  -5.57  -4.03  -632.221471    2      1      
iter:  12  09:46:33  -6.17  -4.31  -632.221497    2      1      
iter:  13  09:49:00  -6.15  -4.59  -632.221711    2      1      
iter:  14  09:51:27  -6.52  -4.51  -632.221534    2      1      
iter:  15  09:53:53  -6.86  -4.87  -632.221596    2      1      
iter:  16  09:56:18  -6.89  -4.83  -632.221682    2      1      
iter:  17  09:58:42  -6.98  -4.60  -632.221556    2      1      
iter:  18  10:01:04  -7.21  -4.70  -632.221538    2      1      
iter:  19  10:03:27  -7.65  -5.10  -632.221651    2      1      

Converged after 19 iterations.

Dipole moment: (-59.246792, -42.514000, -0.416860) |e|*Ang

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

Kinetic:       +207.318047
Potential:     -414.250051
External:        +0.000000
XC:            -437.559330
Entropy (-ST):   -1.447705
Local:          +12.993536
--------------------------
Free energy:   -632.945503
Extrapolated:  -632.221651

Fermi level: -5.25870

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.15307    0.05734
  0   319     -5.13883    0.05149
  0   320     -5.12956    0.04791
  0   321     -5.06526    0.02806

  1   318     -5.39418    0.35329
  1   319     -5.35794    0.32425
  1   320     -5.34393    0.31158
  1   321     -5.28347    0.24960



Forces in eV/Ang:
  0 O    -0.00000    0.00780    0.77975
  1 Mo    0.00000   -0.00665   -3.06407
  2 Mo    0.00000   -0.00282    2.34863
  3 O     2.46852    0.00084   -0.42385
  4 O    -2.46852    0.00084   -0.42385
  5 O     0.00000   -0.01604    2.33972
  6 O    -0.00000    0.00286   -3.02614
  7 Mo    0.00000   -0.18051   -0.16622
  8 Mo   -0.00000    0.06931   -0.20985
  9 O     2.61894    0.01999   -0.24165
 10 O    -2.61894    0.01999   -0.24165
 11 O     0.00000   -0.04028    2.19753
 12 O    -0.00000    0.08599    0.07677
 13 Mo    0.00000   -0.19403   -0.02659
 14 Mo   -0.00000    0.04114   -0.02372
 15 O     0.00504    0.00862    0.00325
 16 O    -0.00504    0.00862    0.00325
 17 O    -0.00000    0.35543   -0.18768
 18 O    -0.00000    0.01815    0.02086
 19 Mo   -0.00000    0.01882    0.33034
 20 Mo    0.00000   -0.43199    0.85307
 21 O    -0.28131   -0.00033   -0.14591
 22 O     0.28131   -0.00033   -0.14591
 23 O     0.00000   -0.17574   -0.06798
 24 O     0.00000   -0.00132    0.78362
 25 Mo    0.00000   -0.02933   -3.10452
 26 Mo    0.00000   -0.00131    2.35817
 27 O     2.47384   -0.00079   -0.42492
 28 O    -2.47384   -0.00079   -0.42492
 29 O    -0.00000    0.01035    2.33243
 30 O     0.00000   -0.01849   -3.00769
 31 Mo   -0.00000    0.25907   -0.07928
 32 Mo    0.00000   -0.00554   -0.00495
 33 O     2.61300   -0.02801   -0.26225
 34 O    -2.61300   -0.02801   -0.26225
 35 O    -0.00000    0.02872    2.20782
 36 O     0.00000   -0.02071    0.14803
 37 Mo    0.00000   -0.30628   -0.00142
 38 Mo   -0.00000    0.01338    0.02343
 39 O     0.01186   -0.01456    0.01709
 40 O    -0.01186   -0.01456    0.01709
 41 O     0.00000   -0.03929    0.44269
 42 O     0.00000    0.00334   -0.08396
 43 Mo   -0.00000    0.04278   -0.31979
 44 Mo    0.00000   -0.35995   -2.79844
 45 O     0.08846    0.41062    0.40805
 46 O    -0.08846    0.41062    0.40805
 47 O     0.00000   -0.01258    0.05413
 48 O     0.00000   -0.00659    0.77348
 49 Mo   -0.00000    0.02866   -3.09185
 50 Mo   -0.00000    0.00468    2.33973
 51 O     2.46826   -0.00044   -0.42634
 52 O    -2.46826   -0.00044   -0.42634
 53 O    -0.00000    0.01402    2.32594
 54 O    -0.00000    0.00997   -2.99786
 55 Mo    0.00000   -0.03492    0.13752
 56 Mo    0.00000   -0.03864   -0.07138
 57 O     2.60390    0.02425   -0.27524
 58 O    -2.60390    0.02425   -0.27524
 59 O     0.00000   -0.06584    2.43714
 60 O     0.00000   -0.05492    0.07945
 61 Mo   -0.00000    0.36652    0.01809
 62 Mo    0.00000   -0.03468   -0.04207
 63 O     0.00762    0.00312    0.03416
 64 O    -0.00762    0.00312    0.03416
 65 O     0.00000   -0.01357   -0.15430
 66 O    -0.00000    0.03003    0.04229
 67 Mo    0.00000   -0.13691   -0.29406
 68 Mo    0.00000    0.00404    0.28981
 69 O    -0.05236   -0.24628    0.73763
 70 O     0.05236   -0.24628    0.73763
 71 O    -0.00000    0.21829    0.00100
 72 N    -0.00000    0.15365    0.09551
 73 N     0.00000   -0.22081   -0.29018
 74 O    -0.00000    0.35477   -0.23125

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.399787   24.612483    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.027997   25.615287    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.220097   25.967288    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:22:10  -3.27   +inf  -632.244779    3      1      
iter:   2  10:24:39  -3.04  -2.81  -633.649853    3      1      
iter:   3  10:27:08  -3.48  -2.02  -632.243053    3      1      
iter:   4  10:29:37  -3.84  -2.99  -632.220806    3      1      
iter:   5  10:32:06  -4.45  -3.60  -632.221655    3      1      
iter:   6  10:34:34  -4.54  -3.66  -632.219887    3      1      
iter:   7  10:37:00  -5.06  -3.64  -632.220824    2      1      
iter:   8  10:39:27  -5.08  -4.08  -632.220523    2      1      
iter:   9  10:41:53  -5.03  -4.18  -632.220199    3      1      
iter:  10  10:44:17  -5.30  -4.36  -632.220685    2      1      
iter:  11  10:46:42  -5.70  -4.23  -632.220432    2      1      
iter:  12  10:49:06  -5.91  -4.18  -632.219996    2      1      
iter:  13  10:51:30  -6.27  -3.96  -632.220189    2      1      
iter:  14  10:53:56  -6.46  -4.62  -632.220331    2      1      
iter:  15  10:56:21  -6.67  -4.52  -632.220082    2      1      
iter:  16  10:58:47  -6.99  -4.58  -632.220408    2      1      
iter:  17  11:01:14  -7.13  -4.53  -632.220202    2      1      
iter:  18  11:03:39  -7.45  -4.92  -632.220240    2      1      

Converged after 18 iterations.

Dipole moment: (-59.246854, -42.518656, -0.425319) |e|*Ang

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

Kinetic:       +206.867982
Potential:     -413.904672
External:        +0.000000
XC:            -437.446775
Entropy (-ST):   -1.448471
Local:          +12.987460
--------------------------
Free energy:   -632.944475
Extrapolated:  -632.220240

Fermi level: -5.26664

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.16133    0.05747
  0   319     -5.14680    0.05150
  0   320     -5.13779    0.04802
  0   321     -5.07315    0.02805

  1   318     -5.40175    0.35303
  1   319     -5.36598    0.32433
  1   320     -5.35175    0.31147
  1   321     -5.29156    0.24976



Forces in eV/Ang:
  0 O    -0.00000    0.00781    0.77982
  1 Mo    0.00000   -0.00657   -3.06372
  2 Mo    0.00000   -0.00282    2.34908
  3 O     2.46911    0.00085   -0.42384
  4 O    -2.46911    0.00085   -0.42384
  5 O     0.00000   -0.01607    2.33997
  6 O    -0.00000    0.00287   -3.02574
  7 Mo    0.00000   -0.18044   -0.16631
  8 Mo   -0.00000    0.06920   -0.21006
  9 O     2.61913    0.02000   -0.24171
 10 O    -2.61913    0.02000   -0.24171
 11 O     0.00000   -0.04029    2.19749
 12 O    -0.00000    0.08610    0.07668
 13 Mo    0.00000   -0.19515   -0.02603
 14 Mo   -0.00000    0.04097   -0.02338
 15 O     0.00494    0.00857    0.00329
 16 O    -0.00494    0.00857    0.00329
 17 O    -0.00000    0.36048   -0.19573
 18 O    -0.00000    0.01820    0.02081
 19 Mo   -0.00000    0.01867    0.33224
 20 Mo    0.00000   -0.44481    0.85296
 21 O    -0.28221   -0.00108   -0.14780
 22 O     0.28221   -0.00108   -0.14780
 23 O     0.00000   -0.17641   -0.07178
 24 O     0.00000   -0.00132    0.78373
 25 Mo    0.00000   -0.02933   -3.10418
 26 Mo    0.00000   -0.00131    2.35861
 27 O     2.47443   -0.00078   -0.42491
 28 O    -2.47443   -0.00078   -0.42491
 29 O    -0.00000    0.01039    2.33254
 30 O     0.00000   -0.01850   -3.00723
 31 Mo   -0.00000    0.25907   -0.07933
 32 Mo    0.00000   -0.00564   -0.00485
 33 O     2.61324   -0.02804   -0.26234
 34 O    -2.61324   -0.02804   -0.26234
 35 O    -0.00000    0.02871    2.20767
 36 O     0.00000   -0.02100    0.14718
 37 Mo    0.00000   -0.30526   -0.00054
 38 Mo   -0.00000    0.01323    0.02433
 39 O     0.01180   -0.01455    0.01713
 40 O    -0.01180   -0.01455    0.01713
 41 O     0.00000   -0.03824    0.44799
 42 O     0.00000    0.00330   -0.08501
 43 Mo   -0.00000    0.04365   -0.31734
 44 Mo    0.00000   -0.37116   -2.77633
 45 O     0.08214    0.40726    0.41501
 46 O    -0.08214    0.40726    0.41501
 47 O     0.00000   -0.01080    0.05153
 48 O     0.00000   -0.00659    0.77360
 49 Mo   -0.00000    0.02861   -3.09148
 50 Mo   -0.00000    0.00468    2.34016
 51 O     2.46885   -0.00044   -0.42633
 52 O    -2.46885   -0.00044   -0.42633
 53 O    -0.00000    0.01401    2.32603
 54 O    -0.00000    0.00999   -2.99739
 55 Mo    0.00000   -0.03494    0.13744
 56 Mo    0.00000   -0.03853   -0.07165
 57 O     2.60398    0.02426   -0.27531
 58 O    -2.60398    0.02426   -0.27531
 59 O     0.00000   -0.06590    2.43711
 60 O     0.00000   -0.05442    0.07930
 61 Mo   -0.00000    0.36797    0.01741
 62 Mo    0.00000   -0.03437   -0.04139
 63 O     0.00753    0.00321    0.03411
 64 O    -0.00753    0.00321    0.03411
 65 O     0.00000   -0.01564   -0.15402
 66 O    -0.00000    0.03033    0.04159
 67 Mo    0.00000   -0.13819   -0.28969
 68 Mo    0.00000    0.00534    0.28737
 69 O    -0.05374   -0.24685    0.73680
 70 O     0.05374   -0.24685    0.73680
 71 O    -0.00000    0.21719   -0.00151
 72 N    -0.00000    0.18756    0.13292
 73 N     0.00000   -0.12542   -0.22156
 74 O    -0.00000    0.13440   -0.33096

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.389625   24.616953    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.021147   25.616674    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.211087   25.962874    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:24:23  -3.14   +inf  -632.296202    4      1      
iter:   2  11:26:49  -2.70  -2.64  -635.243571    3      1      
iter:   3  11:29:14  -3.01  -1.87  -632.246726    3      1      
iter:   4  11:31:39  -3.67  -2.77  -632.260816    3      1      
iter:   5  11:34:03  -4.11  -2.85  -632.223762    3      1      
iter:   6  11:36:32  -4.39  -3.44  -632.220019    2      1      
iter:   7  11:38:58  -4.52  -3.98  -632.219770    2      1      
iter:   8  11:41:21  -4.95  -4.05  -632.220461    2      1      
iter:   9  11:43:47  -5.09  -3.91  -632.219207    2      1      
iter:  10  11:46:13  -5.47  -3.96  -632.220172    3      1      
iter:  11  11:48:39  -5.62  -3.95  -632.219877    2      1      
iter:  12  11:51:05  -5.88  -4.30  -632.219599    2      1      
iter:  13  11:53:30  -6.09  -4.40  -632.219393    2      1      
iter:  14  11:55:54  -6.42  -4.61  -632.219521    2      1      
iter:  15  11:58:17  -6.58  -4.71  -632.219343    2      1      
iter:  16  12:00:42  -6.81  -4.65  -632.219529    2      1      
iter:  17  12:03:06  -7.04  -4.94  -632.219568    2      1      
iter:  18  12:05:32  -7.24  -4.85  -632.219612    2      1      
iter:  19  12:08:03  -7.36  -4.87  -632.219515    2      1      
iter:  20  12:10:26  -7.64  -5.31  -632.219595    2      1      

Converged after 20 iterations.

Dipole moment: (-59.246760, -42.525011, -0.417865) |e|*Ang

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

Kinetic:       +207.231197
Potential:     -414.196158
External:        +0.000000
XC:            -437.520787
Entropy (-ST):   -1.448749
Local:          +12.990528
--------------------------
Free energy:   -632.943970
Extrapolated:  -632.219595

Fermi level: -5.25940

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.15434    0.05758
  0   319     -5.13946    0.05146
  0   320     -5.13035    0.04795
  0   321     -5.06590    0.02805

  1   318     -5.39420    0.35280
  1   319     -5.35865    0.32426
  1   320     -5.34443    0.31139
  1   321     -5.28423    0.24968



Forces in eV/Ang:
  0 O    -0.00000    0.00781    0.78056
  1 Mo    0.00000   -0.00663   -3.06360
  2 Mo    0.00000   -0.00283    2.34963
  3 O     2.46879    0.00085   -0.42382
  4 O    -2.46879    0.00085   -0.42382
  5 O     0.00000   -0.01607    2.33963
  6 O    -0.00000    0.00287   -3.02641
  7 Mo    0.00000   -0.18043   -0.16674
  8 Mo   -0.00000    0.06936   -0.20974
  9 O     2.61906    0.02002   -0.24168
 10 O    -2.61906    0.02002   -0.24168
 11 O     0.00000   -0.04028    2.19754
 12 O    -0.00000    0.08653    0.07662
 13 Mo    0.00000   -0.19731   -0.02774
 14 Mo   -0.00000    0.04104   -0.02400
 15 O     0.00493    0.00874    0.00346
 16 O    -0.00493    0.00874    0.00346
 17 O    -0.00000    0.36085   -0.19077
 18 O    -0.00000    0.01813    0.02104
 19 Mo   -0.00000    0.01791    0.33254
 20 Mo    0.00000   -0.45484    0.84963
 21 O    -0.28375    0.00068   -0.14712
 22 O     0.28375    0.00068   -0.14712
 23 O     0.00000   -0.17640   -0.07008
 24 O     0.00000   -0.00133    0.78444
 25 Mo    0.00000   -0.02925   -3.10414
 26 Mo    0.00000   -0.00128    2.35917
 27 O     2.47411   -0.00078   -0.42489
 28 O    -2.47411   -0.00078   -0.42489
 29 O    -0.00000    0.01035    2.33216
 30 O     0.00000   -0.01845   -3.00795
 31 Mo   -0.00000    0.25901   -0.07972
 32 Mo    0.00000   -0.00583   -0.00460
 33 O     2.61347   -0.02806   -0.26233
 34 O    -2.61347   -0.02806   -0.26233
 35 O    -0.00000    0.02872    2.20757
 36 O     0.00000   -0.02169    0.14724
 37 Mo    0.00000   -0.30302   -0.00077
 38 Mo   -0.00000    0.01299    0.02424
 39 O     0.01165   -0.01464    0.01741
 40 O    -0.01165   -0.01464    0.01741
 41 O     0.00000   -0.03930    0.44256
 42 O     0.00000    0.00337   -0.08491
 43 Mo   -0.00000    0.04487   -0.31727
 44 Mo    0.00000   -0.37584   -2.77694
 45 O     0.08046    0.40201    0.41875
 46 O    -0.08046    0.40201    0.41875
 47 O     0.00000   -0.01155    0.05283
 48 O     0.00000   -0.00658    0.77431
 49 Mo   -0.00000    0.02859   -3.09137
 50 Mo   -0.00000    0.00467    2.34071
 51 O     2.46851   -0.00045   -0.42632
 52 O    -2.46851   -0.00045   -0.42632
 53 O    -0.00000    0.01402    2.32557
 54 O    -0.00000    0.00993   -2.99803
 55 Mo    0.00000   -0.03491    0.13703
 56 Mo    0.00000   -0.03856   -0.07126
 57 O     2.60400    0.02423   -0.27531
 58 O    -2.60400    0.02423   -0.27531
 59 O     0.00000   -0.06595    2.43698
 60 O     0.00000   -0.05431    0.07928
 61 Mo   -0.00000    0.37086    0.01659
 62 Mo    0.00000   -0.03415   -0.04149
 63 O     0.00764    0.00307    0.03404
 64 O    -0.00764    0.00307    0.03404
 65 O     0.00000   -0.01745   -0.15509
 66 O    -0.00000    0.03016    0.04180
 67 Mo    0.00000   -0.13800   -0.29225
 68 Mo   -0.00000    0.01533    0.28704
 69 O    -0.05365   -0.24798    0.73681
 70 O     0.05365   -0.24798    0.73681
 71 O    -0.00000    0.21765    0.00004
 72 N    -0.00000    0.09432    0.10498
 73 N     0.00000   -0.23113   -0.21724
 74 O    -0.00000    0.28380   -0.25421

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.379108   24.618358    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.010942   25.617818    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.205242   25.960279    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:40:47  -3.24   +inf  -632.235733    3      1      
iter:   2  12:43:15  -3.14  -2.88  -633.375791    3      1      
iter:   3  12:45:42  -3.55  -2.07  -632.230520    2      1      
iter:   4  12:48:09  -4.01  -3.17  -632.219126    3      1      
iter:   5  12:50:34  -4.51  -3.77  -632.219779    3      1      
iter:   6  12:52:57  -4.53  -3.72  -632.218113    2      1      
iter:   7  12:55:20  -4.97  -3.63  -632.219097    2      1      
iter:   8  12:57:43  -5.13  -4.13  -632.218666    2      1      
iter:   9  13:00:06  -5.39  -4.17  -632.218666    2      1      
iter:  10  13:02:26  -5.50  -4.43  -632.219132    2      1      
iter:  11  13:04:47  -5.77  -4.15  -632.218593    2      1      
iter:  12  13:07:08  -6.25  -4.56  -632.218623    2      1      
iter:  13  13:09:59  -6.55  -4.48  -632.218639    2      1      
iter:  14  13:12:25  -6.65  -4.68  -632.218573    2      1      
iter:  15  13:14:49  -6.75  -4.98  -632.218536    2      1      
iter:  16  13:17:13  -7.26  -4.93  -632.218746    2      1      
iter:  17  13:19:37  -7.42  -4.51  -632.218566    2      1      

Converged after 17 iterations.

Dipole moment: (-59.246858, -42.528807, -0.426724) |e|*Ang

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

Kinetic:       +206.907864
Potential:     -413.948034
External:        +0.000000
XC:            -437.442172
Entropy (-ST):   -1.449353
Local:          +12.988452
--------------------------
Free energy:   -632.943242
Extrapolated:  -632.218566

Fermi level: -5.26790

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.16302    0.05765
  0   319     -5.14789    0.05143
  0   320     -5.13916    0.04807
  0   321     -5.07430    0.02802

  1   318     -5.40235    0.35254
  1   319     -5.36710    0.32421
  1   320     -5.35276    0.31123
  1   321     -5.29299    0.24995



Forces in eV/Ang:
  0 O    -0.00000    0.00781    0.77959
  1 Mo    0.00000   -0.00654   -3.06323
  2 Mo    0.00000   -0.00283    2.34965
  3 O     2.46942    0.00085   -0.42368
  4 O    -2.46942    0.00085   -0.42368
  5 O     0.00000   -0.01610    2.34053
  6 O    -0.00000    0.00286   -3.02504
  7 Mo    0.00000   -0.18041   -0.16594
  8 Mo   -0.00000    0.06923   -0.20946
  9 O     2.61898    0.02005   -0.24162
 10 O    -2.61898    0.02005   -0.24162
 11 O     0.00000   -0.04031    2.19746
 12 O    -0.00000    0.08647    0.07651
 13 Mo    0.00000   -0.19854   -0.02852
 14 Mo   -0.00000    0.04086   -0.02441
 15 O     0.00474    0.00878    0.00335
 16 O    -0.00474    0.00878    0.00335
 17 O    -0.00000    0.36422   -0.19622
 18 O    -0.00000    0.01819    0.02100
 19 Mo   -0.00000    0.01842    0.33508
 20 Mo    0.00000   -0.46306    0.86106
 21 O    -0.28512   -0.00029   -0.14998
 22 O     0.28512   -0.00029   -0.14998
 23 O     0.00000   -0.17743   -0.07442
 24 O     0.00000   -0.00132    0.78348
 25 Mo    0.00000   -0.02925   -3.10376
 26 Mo    0.00000   -0.00128    2.35919
 27 O     2.47474   -0.00078   -0.42475
 28 O    -2.47474   -0.00078   -0.42475
 29 O    -0.00000    0.01039    2.33285
 30 O     0.00000   -0.01850   -3.00648
 31 Mo   -0.00000    0.25906   -0.07890
 32 Mo    0.00000   -0.00588   -0.00411
 33 O     2.61342   -0.02811   -0.26227
 34 O    -2.61342   -0.02811   -0.26227
 35 O    -0.00000    0.02871    2.20751
 36 O     0.00000   -0.02212    0.14663
 37 Mo    0.00000   -0.30104   -0.00129
 38 Mo   -0.00000    0.01305    0.02447
 39 O     0.01151   -0.01476    0.01724
 40 O    -0.01151   -0.01476    0.01724
 41 O     0.00000   -0.03903    0.44534
 42 O     0.00000    0.00351   -0.08593
 43 Mo   -0.00000    0.04418   -0.31462
 44 Mo    0.00000   -0.38939   -2.75682
 45 O     0.07618    0.39841    0.42211
 46 O    -0.07618    0.39841    0.42211
 47 O     0.00000   -0.00940    0.05021
 48 O     0.00000   -0.00658    0.77337
 49 Mo   -0.00000    0.02853   -3.09097
 50 Mo   -0.00000    0.00467    2.34070
 51 O     2.46915   -0.00045   -0.42618
 52 O    -2.46915   -0.00045   -0.42618
 53 O    -0.00000    0.01403    2.32631
 54 O    -0.00000    0.01001   -2.99659
 55 Mo    0.00000   -0.03496    0.13786
 56 Mo    0.00000   -0.03846   -0.07095
 57 O     2.60382    0.02424   -0.27525
 58 O    -2.60382    0.02424   -0.27525
 59 O     0.00000   -0.06597    2.43704
 60 O     0.00000   -0.05372    0.07924
 61 Mo   -0.00000    0.37187    0.01498
 62 Mo    0.00000   -0.03390   -0.04180
 63 O     0.00741    0.00314    0.03379
 64 O    -0.00741    0.00314    0.03379
 65 O     0.00000   -0.01932   -0.15528
 66 O    -0.00000    0.03033    0.04144
 67 Mo    0.00000   -0.13866   -0.28805
 68 Mo   -0.00000    0.01726    0.28616
 69 O    -0.05515   -0.24805    0.73670
 70 O     0.05515   -0.24805    0.73670
 71 O    -0.00000    0.21637   -0.00240
 72 N    -0.00000    0.16703    0.05707
 73 N     0.00000    0.01337   -0.20214
 74 O    -0.00000    0.15193   -0.31691

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.385611   24.616644    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.015095   25.616767    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.207389   25.961119    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:59:13  -3.76   +inf  -632.257091    3      1      
iter:   2  14:01:42  -2.98  -2.77  -633.957885    3      1      
iter:   3  14:04:10  -3.29  -1.98  -632.224000    3      1      
iter:   4  14:06:36  -4.02  -3.04  -632.225219    3      1      
iter:   5  14:08:47  -4.59  -3.38  -632.220049    3      1      
iter:   6  14:10:58  -4.86  -4.11  -632.219379    2      1      
iter:   7  14:13:08  -5.13  -4.19  -632.220514    2      1      
iter:   8  14:15:19  -5.35  -3.84  -632.219799    3      1      
iter:   9  14:17:29  -5.60  -4.26  -632.219523    2      1      
iter:  10  14:19:40  -5.84  -4.47  -632.219674    2      1      
iter:  11  14:22:30  -5.99  -4.58  -632.219532    2      1      
iter:  12  14:24:55  -6.39  -4.78  -632.219602    2      1      
iter:  13  14:27:20  -6.70  -4.83  -632.219542    2      1      
iter:  14  14:29:37  -6.92  -5.03  -632.219535    2      1      
iter:  15  14:31:46  -7.24  -4.92  -632.219532    2      1      
iter:  16  14:33:55  -7.48  -5.06  -632.219580    2      1      

Converged after 16 iterations.

Dipole moment: (-59.246820, -42.526464, -0.423979) |e|*Ang

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

Kinetic:       +207.174313
Potential:     -414.155504
External:        +0.000000
XC:            -437.502389
Entropy (-ST):   -1.448883
Local:          +12.988442
--------------------------
Free energy:   -632.944022
Extrapolated:  -632.219580

Fermi level: -5.26534

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.16027    0.05758
  0   319     -5.14540    0.05146
  0   320     -5.13653    0.04804
  0   321     -5.07180    0.02804

  1   318     -5.39998    0.35269
  1   319     -5.36466    0.32433
  1   320     -5.35029    0.31133
  1   321     -5.29037    0.24989



Forces in eV/Ang:
  0 O    -0.00000    0.00780    0.77968
  1 Mo    0.00000   -0.00655   -3.06418
  2 Mo    0.00000   -0.00283    2.34911
  3 O     2.46918    0.00086   -0.42378
  4 O    -2.46918    0.00086   -0.42378
  5 O     0.00000   -0.01611    2.34010
  6 O    -0.00000    0.00286   -3.02586
  7 Mo    0.00000   -0.18048   -0.16631
  8 Mo   -0.00000    0.06926   -0.20943
  9 O     2.61927    0.02002   -0.24166
 10 O    -2.61927    0.02002   -0.24166
 11 O     0.00000   -0.04030    2.19755
 12 O    -0.00000    0.08632    0.07648
 13 Mo    0.00000   -0.19752   -0.02739
 14 Mo   -0.00000    0.04087   -0.02377
 15 O     0.00484    0.00873    0.00345
 16 O    -0.00484    0.00873    0.00345
 17 O    -0.00000    0.36213   -0.19362
 18 O    -0.00000    0.01787    0.02097
 19 Mo   -0.00000    0.01883    0.33396
 20 Mo    0.00000   -0.45566    0.86016
 21 O    -0.28427   -0.00026   -0.14897
 22 O     0.28427   -0.00026   -0.14897
 23 O     0.00000   -0.17659   -0.07262
 24 O     0.00000   -0.00131    0.78357
 25 Mo    0.00000   -0.02928   -3.10470
 26 Mo    0.00000   -0.00128    2.35865
 27 O     2.47450   -0.00079   -0.42486
 28 O    -2.47450   -0.00079   -0.42486
 29 O    -0.00000    0.01040    2.33253
 30 O     0.00000   -0.01850   -3.00734
 31 Mo   -0.00000    0.25907   -0.07930
 32 Mo    0.00000   -0.00581   -0.00411
 33 O     2.61361   -0.02807   -0.26231
 34 O    -2.61361   -0.02807   -0.26231
 35 O    -0.00000    0.02869    2.20776
 36 O     0.00000   -0.02177    0.14676
 37 Mo    0.00000   -0.30246   -0.00090
 38 Mo   -0.00000    0.01321    0.02451
 39 O     0.01163   -0.01468    0.01723
 40 O    -0.01163   -0.01468    0.01723
 41 O     0.00000   -0.03869    0.44607
 42 O     0.00000    0.00371   -0.08548
 43 Mo   -0.00000    0.04413   -0.31485
 44 Mo    0.00000   -0.38229   -2.76189
 45 O     0.07809    0.40171    0.42005
 46 O    -0.07809    0.40171    0.42005
 47 O     0.00000   -0.01057    0.05153
 48 O     0.00000   -0.00659    0.77347
 49 Mo   -0.00000    0.02855   -3.09194
 50 Mo   -0.00000    0.00466    2.34019
 51 O     2.46890   -0.00045   -0.42629
 52 O    -2.46890   -0.00045   -0.42629
 53 O    -0.00000    0.01403    2.32597
 54 O    -0.00000    0.01001   -2.99746
 55 Mo    0.00000   -0.03492    0.13748
 56 Mo    0.00000   -0.03849   -0.07093
 57 O     2.60411    0.02424   -0.27529
 58 O    -2.60411    0.02424   -0.27529
 59 O     0.00000   -0.06593    2.43723
 60 O     0.00000   -0.05403    0.07911
 61 Mo   -0.00000    0.37065    0.01643
 62 Mo    0.00000   -0.03409   -0.04133
 63 O     0.00752    0.00311    0.03407
 64 O    -0.00752    0.00311    0.03407
 65 O     0.00000   -0.01830   -0.15406
 66 O    -0.00000    0.03031    0.04168
 67 Mo    0.00000   -0.13897   -0.28890
 68 Mo   -0.00000    0.01363    0.28619
 69 O    -0.05474   -0.24810    0.73567
 70 O     0.05474   -0.24810    0.73567
 71 O    -0.00000    0.21698   -0.00163
 72 N    -0.00000    0.06512    0.05130
 73 N     0.00000   -0.06735   -0.13745
 74 O    -0.00000    0.22815   -0.27421

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.386017   24.617517    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.015919   25.617458    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.207104   25.960571    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:26:21  -4.83   +inf  -632.223495    3      1      
iter:   2  15:28:44  -3.71  -3.13  -632.616718    3      1      
iter:   3  15:31:06  -3.98  -2.30  -632.219459    3      1      
iter:   4  15:33:28  -4.65  -3.92  -632.218600    3      1      
iter:   5  15:35:48  -5.17  -3.74  -632.219785    2      1      
iter:   6  15:38:10  -5.61  -4.26  -632.219807    2      1      
iter:   7  15:40:32  -5.82  -4.22  -632.219470    2      1      
iter:   8  15:42:53  -6.04  -4.84  -632.219505    2      1      
iter:   9  15:45:16  -6.29  -4.98  -632.219480    2      1      
iter:  10  15:47:39  -6.55  -4.75  -632.219542    2      1      
iter:  11  15:50:02  -6.96  -5.09  -632.219555    2      1      
iter:  12  15:52:25  -7.17  -5.21  -632.219477    2      1      
iter:  13  15:54:49  -7.45  -5.12  -632.219524    2      1      

Converged after 13 iterations.

Dipole moment: (-59.246830, -42.526201, -0.421910) |e|*Ang

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

Kinetic:       +207.240885
Potential:     -414.203432
External:        +0.000000
XC:            -437.523771
Entropy (-ST):   -1.448873
Local:          +12.991231
--------------------------
Free energy:   -632.943961
Extrapolated:  -632.219524

Fermi level: -5.26330

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.15811    0.05753
  0   319     -5.14336    0.05147
  0   320     -5.13456    0.04807
  0   321     -5.06976    0.02803

  1   318     -5.39785    0.35262
  1   319     -5.36264    0.32434
  1   320     -5.34823    0.31130
  1   321     -5.28839    0.24996



Forces in eV/Ang:
  0 O    -0.00000    0.00780    0.77930
  1 Mo    0.00000   -0.00657   -3.06362
  2 Mo    0.00000   -0.00283    2.34926
  3 O     2.46938    0.00085   -0.42382
  4 O    -2.46938    0.00085   -0.42382
  5 O     0.00000   -0.01611    2.34048
  6 O    -0.00000    0.00286   -3.02563
  7 Mo    0.00000   -0.18045   -0.16637
  8 Mo   -0.00000    0.06927   -0.20965
  9 O     2.61924    0.02002   -0.24176
 10 O    -2.61924    0.02002   -0.24176
 11 O     0.00000   -0.04032    2.19783
 12 O    -0.00000    0.08636    0.07678
 13 Mo    0.00000   -0.19771   -0.02771
 14 Mo   -0.00000    0.04091   -0.02355
 15 O     0.00476    0.00874    0.00353
 16 O    -0.00476    0.00874    0.00353
 17 O    -0.00000    0.36124   -0.19087
 18 O    -0.00000    0.01801    0.02115
 19 Mo   -0.00000    0.01894    0.33385
 20 Mo    0.00000   -0.45303    0.86428
 21 O    -0.28434    0.00022   -0.14851
 22 O     0.28434    0.00022   -0.14851
 23 O     0.00000   -0.17641   -0.07226
 24 O     0.00000   -0.00132    0.78318
 25 Mo    0.00000   -0.02925   -3.10415
 26 Mo    0.00000   -0.00128    2.35880
 27 O     2.47470   -0.00079   -0.42489
 28 O    -2.47470   -0.00079   -0.42489
 29 O    -0.00000    0.01038    2.33290
 30 O     0.00000   -0.01849   -3.00711
 31 Mo   -0.00000    0.25905   -0.07938
 32 Mo    0.00000   -0.00580   -0.00445
 33 O     2.61364   -0.02809   -0.26242
 34 O    -2.61364   -0.02809   -0.26242
 35 O    -0.00000    0.02872    2.20799
 36 O     0.00000   -0.02183    0.14713
 37 Mo    0.00000   -0.30194   -0.00113
 38 Mo   -0.00000    0.01320    0.02483
 39 O     0.01153   -0.01472    0.01732
 40 O    -0.01153   -0.01472    0.01732
 41 O     0.00000   -0.03947    0.44465
 42 O     0.00000    0.00348   -0.08537
 43 Mo   -0.00000    0.04362   -0.31524
 44 Mo    0.00000   -0.38333   -2.76111
 45 O     0.07825    0.40088    0.41976
 46 O    -0.07825    0.40088    0.41976
 47 O     0.00000   -0.01056    0.05177
 48 O     0.00000   -0.00659    0.77307
 49 Mo   -0.00000    0.02855   -3.09138
 50 Mo   -0.00000    0.00467    2.34034
 51 O     2.46910   -0.00045   -0.42632
 52 O    -2.46910   -0.00045   -0.42632
 53 O    -0.00000    0.01404    2.32636
 54 O    -0.00000    0.01000   -2.99722
 55 Mo    0.00000   -0.03494    0.13741
 56 Mo    0.00000   -0.03852   -0.07114
 57 O     2.60413    0.02425   -0.27539
 58 O    -2.60413    0.02425   -0.27539
 59 O     0.00000   -0.06592    2.43751
 60 O     0.00000   -0.05410    0.07951
 61 Mo   -0.00000    0.37086    0.01634
 62 Mo    0.00000   -0.03410   -0.04106
 63 O     0.00739    0.00313    0.03400
 64 O    -0.00739    0.00313    0.03400
 65 O     0.00000   -0.01812   -0.15440
 66 O    -0.00000    0.03035    0.04165
 67 Mo    0.00000   -0.13839   -0.28968
 68 Mo   -0.00000    0.01495    0.28740
 69 O    -0.05529   -0.24819    0.73634
 70 O     0.05529   -0.24819    0.73634
 71 O    -0.00000    0.21689   -0.00114
 72 N    -0.00000    0.04872    0.03871
 73 N     0.00000   -0.13048   -0.17191
 74 O    -0.00000    0.29965   -0.24349

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.388574   24.614434    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.013415   25.619288    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.210846   25.961810    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:08:49  -3.47   +inf  -632.284294    3      1      
iter:   2  16:11:14  -3.01  -2.75  -633.660575    4      1      
iter:   3  16:13:38  -3.10  -2.01  -632.439342    3      1      
iter:   4  16:16:01  -3.66  -2.45  -632.232894    3      1      
iter:   5  16:18:24  -4.19  -3.07  -632.222708    3      1      
iter:   6  16:20:46  -4.73  -3.33  -632.220401    2      1      
iter:   7  16:23:08  -4.89  -3.35  -632.220261    2      1      
iter:   8  16:25:29  -4.99  -4.06  -632.219578    3      1      
iter:   9  16:27:49  -5.19  -3.55  -632.219500    2      1      
iter:  10  16:30:11  -5.35  -3.85  -632.219986    2      1      
iter:  11  16:32:33  -5.63  -4.10  -632.220458    3      1      
iter:  12  16:34:55  -5.79  -4.04  -632.219039    2      1      
iter:  13  16:37:17  -5.86  -3.73  -632.219569    2      1      
iter:  14  16:39:40  -6.20  -4.47  -632.219736    2      1      
iter:  15  16:42:03  -6.51  -4.67  -632.219539    2      1      
iter:  16  16:44:26  -6.78  -4.59  -632.219577    2      1      
iter:  17  16:46:49  -7.19  -4.83  -632.219790    2      1      
iter:  18  16:49:10  -7.28  -4.72  -632.219676    2      1      
iter:  19  16:51:31  -7.39  -5.12  -632.219650    2      1      
iter:  20  16:53:50  -7.61  -5.10  -632.219697    2      1      

Converged after 20 iterations.

Dipole moment: (-59.246918, -42.519318, -0.441762) |e|*Ang

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

Kinetic:       +206.633216
Potential:     -413.734756
External:        +0.000000
XC:            -437.379802
Entropy (-ST):   -1.448637
Local:          +12.985963
--------------------------
Free energy:   -632.944015
Extrapolated:  -632.219697

Fermi level: -5.28238

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.17720    0.05753
  0   319     -5.16227    0.05139
  0   320     -5.15356    0.04804
  0   321     -5.08865    0.02799

  1   318     -5.41729    0.35288
  1   319     -5.38160    0.32424
  1   320     -5.36724    0.31124
  1   321     -5.30756    0.25006



Forces in eV/Ang:
  0 O    -0.00000    0.00779    0.78049
  1 Mo    0.00000   -0.00644   -3.06440
  2 Mo    0.00000   -0.00281    2.34927
  3 O     2.46907    0.00085   -0.42380
  4 O    -2.46907    0.00085   -0.42380
  5 O     0.00000   -0.01609    2.34024
  6 O    -0.00000    0.00289   -3.02585
  7 Mo    0.00000   -0.18050   -0.16601
  8 Mo   -0.00000    0.06899   -0.20859
  9 O     2.61924    0.02000   -0.24156
 10 O    -2.61924    0.02000   -0.24156
 11 O     0.00000   -0.04034    2.19737
 12 O    -0.00000    0.08592    0.07598
 13 Mo    0.00000   -0.19715   -0.02794
 14 Mo   -0.00000    0.04080   -0.02331
 15 O     0.00496    0.00875    0.00343
 16 O    -0.00496    0.00875    0.00343
 17 O    -0.00000    0.36292   -0.19538
 18 O    -0.00000    0.01804    0.02074
 19 Mo   -0.00000    0.01930    0.33785
 20 Mo    0.00000   -0.44926    0.89566
 21 O    -0.28658   -0.00233   -0.15254
 22 O     0.28658   -0.00233   -0.15254
 23 O     0.00000   -0.17708   -0.07912
 24 O     0.00000   -0.00130    0.78443
 25 Mo    0.00000   -0.02940   -3.10486
 26 Mo    0.00000   -0.00127    2.35878
 27 O     2.47440   -0.00080   -0.42486
 28 O    -2.47440   -0.00080   -0.42486
 29 O    -0.00000    0.01043    2.33244
 30 O     0.00000   -0.01854   -3.00730
 31 Mo   -0.00000    0.25909   -0.07896
 32 Mo    0.00000   -0.00563   -0.00323
 33 O     2.61334   -0.02805   -0.26215
 34 O    -2.61334   -0.02805   -0.26215
 35 O    -0.00000    0.02865    2.20781
 36 O     0.00000   -0.02164    0.14602
 37 Mo    0.00000   -0.30117   -0.00312
 38 Mo   -0.00000    0.01343    0.02459
 39 O     0.01165   -0.01474    0.01695
 40 O    -0.01165   -0.01474    0.01695
 41 O     0.00000   -0.03764    0.44893
 42 O     0.00000    0.00317   -0.08587
 43 Mo   -0.00000    0.04338   -0.31097
 44 Mo    0.00000   -0.39290   -2.74347
 45 O     0.07950    0.40562    0.41409
 46 O    -0.07950    0.40562    0.41409
 47 O     0.00000   -0.00759    0.04646
 48 O     0.00000   -0.00660    0.77429
 49 Mo   -0.00000    0.02857   -3.09214
 50 Mo   -0.00000    0.00464    2.34031
 51 O     2.46880   -0.00044   -0.42630
 52 O    -2.46880   -0.00044   -0.42630
 53 O    -0.00000    0.01396    2.32615
 54 O    -0.00000    0.01003   -2.99740
 55 Mo    0.00000   -0.03492    0.13785
 56 Mo    0.00000   -0.03831   -0.06999
 57 O     2.60398    0.02427   -0.27518
 58 O    -2.60398    0.02427   -0.27518
 59 O     0.00000   -0.06590    2.43709
 60 O     0.00000   -0.05374    0.07873
 61 Mo   -0.00000    0.36764    0.01505
 62 Mo    0.00000   -0.03414   -0.04195
 63 O     0.00755    0.00315    0.03410
 64 O    -0.00755    0.00315    0.03410
 65 O     0.00000   -0.01816   -0.15348
 66 O    -0.00000    0.03085    0.04198
 67 Mo    0.00000   -0.14000   -0.28176
 68 Mo   -0.00000    0.00922    0.28787
 69 O    -0.05646   -0.24762    0.73519
 70 O     0.05646   -0.24762    0.73519
 71 O    -0.00000    0.21568   -0.00602
 72 N    -0.00000    0.10856    0.08230
 73 N    -0.00000    0.08061   -0.17326
 74 O    -0.00000    0.06169   -0.34857

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.389857   24.615925    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.012862   25.621780    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.207556   25.959034    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:01:32  -3.76   +inf  -632.277832    3      1      
iter:   2  17:03:57  -2.80  -2.68  -634.788222    3      1      
iter:   3  17:06:21  -3.14  -1.90  -632.230412    3      1      
iter:   4  17:08:44  -3.90  -2.92  -632.238536    3      1      
iter:   5  17:11:07  -4.40  -3.05  -632.221792    3      1      
iter:   6  17:13:28  -4.65  -3.67  -632.219853    2      1      
iter:   7  17:15:50  -4.95  -4.14  -632.220437    2      1      
iter:   8  17:18:10  -5.24  -3.93  -632.220460    2      1      
iter:   9  17:20:32  -5.36  -4.04  -632.219523    2      1      
iter:  10  17:22:54  -5.68  -4.22  -632.219995    2      1      
iter:  11  17:25:15  -5.77  -4.47  -632.219803    2      1      
iter:  12  17:27:37  -6.03  -4.69  -632.219654    2      1      
iter:  13  17:30:00  -6.45  -4.58  -632.219650    2      1      
iter:  14  17:32:23  -6.80  -4.72  -632.219749    2      1      
iter:  15  17:34:46  -6.99  -5.01  -632.219653    2      1      
iter:  16  17:37:10  -7.27  -4.72  -632.219767    2      1      
iter:  17  17:39:33  -7.53  -5.08  -632.219808    2      1      

Converged after 17 iterations.

Dipole moment: (-59.246888, -42.517143, -0.439728) |e|*Ang

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

Kinetic:       +206.953468
Potential:     -413.982222
External:        +0.000000
XC:            -437.459926
Entropy (-ST):   -1.448244
Local:          +12.992994
--------------------------
Free energy:   -632.943930
Extrapolated:  -632.219808

Fermi level: -5.28060

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.17513    0.05741
  0   319     -5.16040    0.05136
  0   320     -5.15172    0.04801
  0   321     -5.08684    0.02798

  1   318     -5.41552    0.35289
  1   319     -5.37978    0.32420
  1   320     -5.36541    0.31118
  1   321     -5.30587    0.25015



Forces in eV/Ang:
  0 O    -0.00000    0.00779    0.78031
  1 Mo    0.00000   -0.00646   -3.06505
  2 Mo    0.00000   -0.00281    2.34880
  3 O     2.46887    0.00085   -0.42380
  4 O    -2.46887    0.00085   -0.42380
  5 O     0.00000   -0.01609    2.34014
  6 O    -0.00000    0.00289   -3.02586
  7 Mo    0.00000   -0.18060   -0.16619
  8 Mo   -0.00000    0.06905   -0.20888
  9 O     2.61928    0.01998   -0.24185
 10 O    -2.61928    0.01998   -0.24185
 11 O     0.00000   -0.04037    2.19722
 12 O    -0.00000    0.08564    0.07545
 13 Mo    0.00000   -0.19768   -0.02948
 14 Mo   -0.00000    0.04083   -0.02396
 15 O     0.00515    0.00895    0.00346
 16 O    -0.00515    0.00895    0.00346
 17 O    -0.00000    0.35970   -0.18678
 18 O    -0.00000    0.01791    0.02052
 19 Mo   -0.00000    0.01984    0.33885
 20 Mo    0.00000   -0.43856    0.92106
 21 O    -0.28754   -0.00158   -0.15330
 22 O     0.28754   -0.00158   -0.15330
 23 O     0.00000   -0.17613   -0.07884
 24 O     0.00000   -0.00129    0.78421
 25 Mo    0.00000   -0.02936   -3.10547
 26 Mo    0.00000   -0.00127    2.35834
 27 O     2.47418   -0.00080   -0.42487
 28 O    -2.47418   -0.00080   -0.42487
 29 O    -0.00000    0.01039    2.33235
 30 O     0.00000   -0.01857   -3.00729
 31 Mo   -0.00000    0.25917   -0.07926
 32 Mo    0.00000   -0.00563   -0.00361
 33 O     2.61339   -0.02802   -0.26246
 34 O    -2.61339   -0.02802   -0.26246
 35 O    -0.00000    0.02866    2.20771
 36 O     0.00000   -0.02198    0.14580
 37 Mo    0.00000   -0.29910   -0.00473
 38 Mo   -0.00000    0.01375    0.02401
 39 O     0.01172   -0.01490    0.01692
 40 O    -0.01172   -0.01490    0.01692
 41 O     0.00000   -0.03886    0.44600
 42 O     0.00000    0.00374   -0.08593
 43 Mo   -0.00000    0.04253   -0.30894
 44 Mo    0.00000   -0.39948   -2.73684
 45 O     0.08060    0.40600    0.41177
 46 O    -0.08060    0.40600    0.41177
 47 O     0.00000   -0.00799    0.04699
 48 O     0.00000   -0.00663    0.77408
 49 Mo   -0.00000    0.02856   -3.09279
 50 Mo   -0.00000    0.00466    2.33987
 51 O     2.46860   -0.00044   -0.42630
 52 O    -2.46860   -0.00044   -0.42630
 53 O    -0.00000    0.01400    2.32598
 54 O    -0.00000    0.01010   -2.99739
 55 Mo    0.00000   -0.03493    0.13766
 56 Mo    0.00000   -0.03834   -0.07042
 57 O     2.60407    0.02424   -0.27548
 58 O    -2.60407    0.02424   -0.27548
 59 O     0.00000   -0.06586    2.43708
 60 O     0.00000   -0.05352    0.07823
 61 Mo   -0.00000    0.36701    0.01492
 62 Mo    0.00000   -0.03438   -0.04235
 63 O     0.00747    0.00300    0.03414
 64 O    -0.00747    0.00300    0.03414
 65 O     0.00000   -0.01816   -0.15305
 66 O    -0.00000    0.03034    0.04215
 67 Mo    0.00000   -0.13982   -0.28183
 68 Mo   -0.00000    0.01170    0.28928
 69 O    -0.05758   -0.24875    0.73429
 70 O     0.05758   -0.24875    0.73429
 71 O    -0.00000    0.21553   -0.00558
 72 N    -0.00000    0.02146    0.02033
 73 N     0.00000   -0.05062   -0.24998
 74 O    -0.00000    0.28200   -0.24222

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.388690   24.616051    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.012462   25.620701    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.208541   25.959658    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:57:49  -4.53   +inf  -632.223813    3      1      
iter:   2  18:00:14  -3.65  -3.10  -632.661493    2      1      
iter:   3  18:02:39  -3.97  -2.28  -632.225284    3      1      
iter:   4  18:05:04  -4.44  -3.42  -632.219944    3      1      
iter:   5  18:07:27  -4.87  -4.15  -632.219526    3      1      
iter:   6  18:09:51  -5.33  -4.02  -632.220046    2      1      
iter:   7  18:12:14  -5.61  -4.52  -632.220031    2      1      
iter:   8  18:14:35  -5.93  -4.70  -632.219843    2      1      
iter:   9  18:16:56  -6.35  -4.47  -632.220297    2      1      
iter:  10  18:19:17  -6.58  -4.31  -632.220228    2      1      
iter:  11  18:21:38  -6.62  -4.50  -632.220005    2      1      
iter:  12  18:24:00  -6.67  -4.60  -632.219949    2      1      
iter:  13  18:26:22  -7.03  -5.03  -632.220010    2      1      
iter:  14  18:28:44  -7.29  -5.09  -632.219951    2      1      
iter:  15  18:31:06  -7.63  -5.16  -632.219963    2      1      

Converged after 15 iterations.

Dipole moment: (-59.246895, -42.519039, -0.440329) |e|*Ang

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

Kinetic:       +206.883826
Potential:     -413.929803
External:        +0.000000
XC:            -437.437617
Entropy (-ST):   -1.448484
Local:          +12.987874
--------------------------
Free energy:   -632.944205
Extrapolated:  -632.219963

Fermi level: -5.28095

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.17548    0.05741
  0   319     -5.16088    0.05141
  0   320     -5.15232    0.04811
  0   321     -5.08724    0.02799

  1   318     -5.41567    0.35274
  1   319     -5.38033    0.32437
  1   320     -5.36575    0.31118
  1   321     -5.30632    0.25026



Forces in eV/Ang:
  0 O    -0.00000    0.00778    0.77997
  1 Mo    0.00000   -0.00646   -3.06449
  2 Mo    0.00000   -0.00282    2.34917
  3 O     2.46941    0.00085   -0.42381
  4 O    -2.46941    0.00085   -0.42381
  5 O     0.00000   -0.01611    2.34050
  6 O    -0.00000    0.00288   -3.02575
  7 Mo    0.00000   -0.18052   -0.16578
  8 Mo   -0.00000    0.06902   -0.20881
  9 O     2.61955    0.01998   -0.24169
 10 O    -2.61955    0.01998   -0.24169
 11 O     0.00000   -0.04038    2.19791
 12 O    -0.00000    0.08575    0.07632
 13 Mo    0.00000   -0.19736   -0.02804
 14 Mo   -0.00000    0.04079   -0.02319
 15 O     0.00498    0.00884    0.00372
 16 O    -0.00498    0.00884    0.00372
 17 O    -0.00000    0.36089   -0.18910
 18 O    -0.00000    0.01808    0.02067
 19 Mo   -0.00000    0.01967    0.33849
 20 Mo    0.00000   -0.44231    0.90974
 21 O    -0.28726   -0.00181   -0.15220
 22 O     0.28726   -0.00181   -0.15220
 23 O     0.00000   -0.17623   -0.07867
 24 O     0.00000   -0.00130    0.78389
 25 Mo    0.00000   -0.02936   -3.10493
 26 Mo    0.00000   -0.00128    2.35869
 27 O     2.47473   -0.00080   -0.42487
 28 O    -2.47473   -0.00080   -0.42487
 29 O    -0.00000    0.01041    2.33274
 30 O     0.00000   -0.01856   -3.00719
 31 Mo   -0.00000    0.25910   -0.07883
 32 Mo    0.00000   -0.00564   -0.00354
 33 O     2.61367   -0.02804   -0.26232
 34 O    -2.61367   -0.02804   -0.26232
 35 O    -0.00000    0.02866    2.20825
 36 O     0.00000   -0.02179    0.14633
 37 Mo    0.00000   -0.29975   -0.00315
 38 Mo   -0.00000    0.01361    0.02498
 39 O     0.01164   -0.01486    0.01720
 40 O    -0.01164   -0.01486    0.01720
 41 O     0.00000   -0.03857    0.44888
 42 O     0.00000    0.00347   -0.08604
 43 Mo   -0.00000    0.04286   -0.30927
 44 Mo    0.00000   -0.39765   -2.73282
 45 O     0.07916    0.40548    0.41362
 46 O    -0.07916    0.40548    0.41362
 47 O     0.00000   -0.00770    0.04718
 48 O     0.00000   -0.00661    0.77376
 49 Mo   -0.00000    0.02856   -3.09222
 50 Mo   -0.00000    0.00466    2.34021
 51 O     2.46915   -0.00044   -0.42630
 52 O    -2.46915   -0.00044   -0.42630
 53 O    -0.00000    0.01400    2.32638
 54 O    -0.00000    0.01008   -2.99730
 55 Mo    0.00000   -0.03494    0.13804
 56 Mo    0.00000   -0.03834   -0.07035
 57 O     2.60432    0.02426   -0.27532
 58 O    -2.60432    0.02426   -0.27532
 59 O     0.00000   -0.06586    2.43767
 60 O     0.00000   -0.05369    0.07908
 61 Mo   -0.00000    0.36745    0.01591
 62 Mo    0.00000   -0.03425   -0.04146
 63 O     0.00735    0.00311    0.03431
 64 O    -0.00735    0.00311    0.03431
 65 O     0.00000   -0.01841   -0.15297
 66 O    -0.00000    0.03047    0.04188
 67 Mo    0.00000   -0.13992   -0.28145
 68 Mo   -0.00000    0.01064    0.28738
 69 O    -0.05795   -0.24889    0.73445
 70 O     0.05795   -0.24889    0.73445
 71 O    -0.00000    0.21546   -0.00544
 72 N    -0.00000    0.02962    0.00670
 73 N    -0.00000    0.04076   -0.17717
 74 O    -0.00000    0.18102   -0.28076

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.386381   24.618876    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.015384   25.617686    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.209130   25.960200    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:42:10  -3.82   +inf  -632.226662    3      1      
iter:   2  18:44:38  -4.13  -3.43  -632.249092    3      1      
iter:   3  18:47:06  -4.10  -2.89  -632.272417    3      1      
iter:   4  18:49:34  -4.24  -2.67  -632.235224    2      1      
iter:   5  18:52:00  -4.61  -3.10  -632.220325    3      1      
iter:   6  18:54:28  -4.95  -3.87  -632.220121    2      1      
iter:   7  18:56:54  -5.36  -4.15  -632.220925    2      1      
iter:   8  18:59:20  -5.64  -3.88  -632.220092    2      1      
iter:   9  19:01:45  -5.94  -4.38  -632.220408    2      1      
iter:  10  19:04:10  -6.15  -4.17  -632.220124    2      1      
iter:  11  19:06:34  -6.20  -4.62  -632.220229    2      1      
iter:  12  19:08:58  -6.82  -4.61  -632.220201    2      1      
iter:  13  19:11:20  -7.14  -4.88  -632.219971    2      1      
iter:  14  19:13:42  -7.43  -4.58  -632.220106    2      1      

Converged after 14 iterations.

Dipole moment: (-59.246857, -42.527088, -0.425912) |e|*Ang

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

Kinetic:       +207.171299
Potential:     -414.151264
External:        +0.000000
XC:            -437.506535
Entropy (-ST):   -1.448861
Local:          +12.990825
--------------------------
Free energy:   -632.944536
Extrapolated:  -632.220106

Fermi level: -5.26711

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.16184    0.05749
  0   319     -5.14725    0.05149
  0   320     -5.13857    0.04814
  0   321     -5.07361    0.02804

  1   318     -5.40158    0.35256
  1   319     -5.36660    0.32447
  1   320     -5.35204    0.31130
  1   321     -5.29231    0.25008



Forces in eV/Ang:
  0 O    -0.00000    0.00780    0.77901
  1 Mo    0.00000   -0.00659   -3.06430
  2 Mo    0.00000   -0.00283    2.34880
  3 O     2.46964    0.00085   -0.42400
  4 O    -2.46964    0.00085   -0.42400
  5 O     0.00000   -0.01611    2.34083
  6 O    -0.00000    0.00287   -3.02542
  7 Mo    0.00000   -0.18045   -0.16562
  8 Mo   -0.00000    0.06923   -0.20917
  9 O     2.61935    0.02004   -0.24156
 10 O    -2.61935    0.02004   -0.24156
 11 O     0.00000   -0.04031    2.19762
 12 O    -0.00000    0.08630    0.07645
 13 Mo    0.00000   -0.19770   -0.02737
 14 Mo   -0.00000    0.04090   -0.02346
 15 O     0.00461    0.00871    0.00374
 16 O    -0.00461    0.00871    0.00374
 17 O    -0.00000    0.36036   -0.18986
 18 O    -0.00000    0.01803    0.02078
 19 Mo   -0.00000    0.01903    0.33553
 20 Mo    0.00000   -0.44758    0.87533
 21 O    -0.28437    0.00083   -0.14600
 22 O     0.28437    0.00083   -0.14600
 23 O     0.00000   -0.17622   -0.07175
 24 O     0.00000   -0.00132    0.78287
 25 Mo    0.00000   -0.02923   -3.10485
 26 Mo    0.00000   -0.00128    2.35834
 27 O     2.47496   -0.00079   -0.42507
 28 O    -2.47496   -0.00079   -0.42507
 29 O    -0.00000    0.01038    2.33319
 30 O     0.00000   -0.01849   -3.00692
 31 Mo   -0.00000    0.25904   -0.07857
 32 Mo    0.00000   -0.00580   -0.00398
 33 O     2.61374   -0.02810   -0.26219
 34 O    -2.61374   -0.02810   -0.26219
 35 O    -0.00000    0.02873    2.20777
 36 O     0.00000   -0.02166    0.14684
 37 Mo    0.00000   -0.30166   -0.00106
 38 Mo   -0.00000    0.01318    0.02495
 39 O     0.01143   -0.01470    0.01749
 40 O    -0.01143   -0.01470    0.01749
 41 O     0.00000   -0.03930    0.44742
 42 O     0.00000    0.00353   -0.08573
 43 Mo   -0.00000    0.04361   -0.31205
 44 Mo    0.00000   -0.38484   -2.74865
 45 O     0.07678    0.40009    0.42335
 46 O    -0.07678    0.40009    0.42335
 47 O     0.00000   -0.01017    0.05209
 48 O     0.00000   -0.00658    0.77276
 49 Mo   -0.00000    0.02854   -3.09208
 50 Mo   -0.00000    0.00466    2.33987
 51 O     2.46936   -0.00045   -0.42649
 52 O    -2.46936   -0.00045   -0.42649
 53 O    -0.00000    0.01404    2.32674
 54 O    -0.00000    0.00998   -2.99702
 55 Mo    0.00000   -0.03493    0.13819
 56 Mo    0.00000   -0.03847   -0.07062
 57 O     2.60425    0.02424   -0.27514
 58 O    -2.60425    0.02424   -0.27514
 59 O     0.00000   -0.06596    2.43720
 60 O     0.00000   -0.05423    0.07942
 61 Mo   -0.00000    0.37054    0.01644
 62 Mo    0.00000   -0.03408   -0.04116
 63 O     0.00744    0.00318    0.03414
 64 O    -0.00744    0.00318    0.03414
 65 O     0.00000   -0.01807   -0.15517
 66 O    -0.00000    0.03039    0.04130
 67 Mo    0.00000   -0.13896   -0.28575
 68 Mo   -0.00000    0.01309    0.28852
 69 O    -0.05548   -0.24838    0.73707
 70 O     0.05548   -0.24838    0.73707
 71 O    -0.00000    0.21669   -0.00042
 72 N     0.00000   -0.02279   -0.07979
 73 N    -0.00000    0.02136   -0.03251
 74 O    -0.00000    0.20215   -0.26294

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.387226   24.617911    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.015661   25.617079    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.210658   25.961137    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:25:27  -4.43   +inf  -632.254806    3      1      
iter:   2  19:27:51  -3.17  -2.86  -633.431279    3      1      
iter:   3  19:30:14  -3.38  -2.04  -632.247972    4      1      
iter:   4  19:32:38  -4.05  -2.96  -632.222532    3      1      
iter:   5  19:35:00  -4.67  -3.65  -632.219949    3      1      
iter:   6  19:37:22  -4.91  -3.82  -632.220483    2      1      
iter:   7  19:39:43  -5.39  -4.17  -632.220359    2      1      
iter:   8  19:42:04  -5.64  -4.32  -632.219975    2      1      
iter:   9  19:44:25  -5.88  -4.12  -632.220300    2      1      
iter:  10  19:46:47  -6.10  -4.52  -632.220120    2      1      
iter:  11  19:49:09  -6.49  -4.64  -632.220138    2      1      
iter:  12  19:51:31  -6.60  -4.59  -632.220178    2      1      
iter:  13  19:53:51  -6.59  -4.98  -632.220329    1      1      
iter:  14  19:56:12  -7.08  -4.63  -632.220121    2      1      
iter:  15  19:58:22  -7.29  -4.85  -632.220177    2      1      
iter:  16  20:00:30  -7.51  -5.23  -632.220173    2      1      

Converged after 16 iterations.

Dipole moment: (-59.246889, -42.526744, -0.428234) |e|*Ang

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

Kinetic:       +207.076212
Potential:     -414.080281
External:        +0.000000
XC:            -437.478756
Entropy (-ST):   -1.448863
Local:          +12.987084
--------------------------
Free energy:   -632.944605
Extrapolated:  -632.220173

Fermi level: -5.26924

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.16413    0.05756
  0   319     -5.14934    0.05148
  0   320     -5.14062    0.04811
  0   321     -5.07571    0.02804

  1   318     -5.40386    0.35266
  1   319     -5.36860    0.32435
  1   320     -5.35416    0.31129
  1   321     -5.29437    0.25000



Forces in eV/Ang:
  0 O    -0.00000    0.00780    0.77951
  1 Mo    0.00000   -0.00657   -3.06353
  2 Mo    0.00000   -0.00283    2.34973
  3 O     2.46967    0.00085   -0.42366
  4 O    -2.46967    0.00085   -0.42366
  5 O     0.00000   -0.01608    2.34098
  6 O    -0.00000    0.00288   -3.02551
  7 Mo    0.00000   -0.18045   -0.16586
  8 Mo   -0.00000    0.06923   -0.20942
  9 O     2.61921    0.02002   -0.24163
 10 O    -2.61921    0.02002   -0.24163
 11 O     0.00000   -0.04030    2.19766
 12 O    -0.00000    0.08629    0.07677
 13 Mo    0.00000   -0.19717   -0.02700
 14 Mo   -0.00000    0.04082   -0.02329
 15 O     0.00463    0.00866    0.00374
 16 O    -0.00463    0.00866    0.00374
 17 O    -0.00000    0.36162   -0.19176
 18 O    -0.00000    0.01817    0.02098
 19 Mo   -0.00000    0.01900    0.33409
 20 Mo    0.00000   -0.45084    0.86399
 21 O    -0.28425    0.00016   -0.14751
 22 O     0.28425    0.00016   -0.14751
 23 O     0.00000   -0.17671   -0.07304
 24 O     0.00000   -0.00132    0.78341
 25 Mo    0.00000   -0.02927   -3.10405
 26 Mo    0.00000   -0.00129    2.35926
 27 O     2.47499   -0.00078   -0.42472
 28 O    -2.47499   -0.00078   -0.42472
 29 O    -0.00000    0.01039    2.33332
 30 O     0.00000   -0.01849   -3.00698
 31 Mo   -0.00000    0.25906   -0.07877
 32 Mo    0.00000   -0.00581   -0.00424
 33 O     2.61352   -0.02807   -0.26222
 34 O    -2.61352   -0.02807   -0.26222
 35 O    -0.00000    0.02873    2.20780
 36 O     0.00000   -0.02166    0.14704
 37 Mo    0.00000   -0.30230   -0.00064
 38 Mo   -0.00000    0.01331    0.02517
 39 O     0.01151   -0.01468    0.01750
 40 O    -0.01151   -0.01468    0.01750
 41 O     0.00000   -0.03857    0.44760
 42 O     0.00000    0.00364   -0.08544
 43 Mo   -0.00000    0.04411   -0.31418
 44 Mo    0.00000   -0.38514   -2.75638
 45 O     0.07815    0.40153    0.42039
 46 O    -0.07815    0.40153    0.42039
 47 O     0.00000   -0.00970    0.04994
 48 O     0.00000   -0.00658    0.77329
 49 Mo   -0.00000    0.02855   -3.09130
 50 Mo   -0.00000    0.00467    2.34077
 51 O     2.46940   -0.00045   -0.42615
 52 O    -2.46940   -0.00045   -0.42615
 53 O    -0.00000    0.01401    2.32694
 54 O    -0.00000    0.00997   -2.99711
 55 Mo    0.00000   -0.03495    0.13801
 56 Mo    0.00000   -0.03845   -0.07092
 57 O     2.60404    0.02425   -0.27522
 58 O    -2.60404    0.02425   -0.27522
 59 O     0.00000   -0.06595    2.43718
 60 O     0.00000   -0.05414    0.07962
 61 Mo   -0.00000    0.36999    0.01668
 62 Mo    0.00000   -0.03418   -0.04123
 63 O     0.00745    0.00320    0.03432
 64 O    -0.00745    0.00320    0.03432
 65 O     0.00000   -0.01786   -0.15491
 66 O    -0.00000    0.03031    0.04146
 67 Mo    0.00000   -0.13969   -0.28755
 68 Mo   -0.00000    0.01158    0.28649
 69 O    -0.05545   -0.24795    0.73579
 70 O     0.05545   -0.24795    0.73579
 71 O    -0.00000    0.21697   -0.00225
 72 N     0.00000   -0.00384   -0.05923
 73 N    -0.00000    0.09486   -0.02741
 74 O    -0.00000    0.11514   -0.30861

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.388988   24.617168    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.018983   25.614744    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.213720   25.963044    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:05:52  -4.01   +inf  -632.224318    3      1      
iter:   2  20:08:18  -4.25  -3.46  -632.280397    3      1      
iter:   3  20:10:43  -4.55  -2.65  -632.220159    3      1      
iter:   4  20:13:08  -4.88  -3.94  -632.221597    3      1      
iter:   5  20:15:33  -5.02  -3.77  -632.219606    2      1      
iter:   6  20:17:57  -5.52  -3.90  -632.220553    2      1      
iter:   7  20:20:20  -5.90  -4.16  -632.220080    2      1      
iter:   8  20:22:43  -6.13  -4.44  -632.220372    2      1      
iter:   9  20:25:05  -6.27  -4.37  -632.220619    2      1      
iter:  10  20:27:26  -6.44  -4.17  -632.220203    2      1      
iter:  11  20:29:47  -7.01  -4.91  -632.220211    2      1      
iter:  12  20:32:08  -7.41  -5.14  -632.220229    2      1      

Converged after 12 iterations.

Dipole moment: (-59.246853, -42.528378, -0.423983) |e|*Ang

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

Kinetic:       +207.104263
Potential:     -414.107143
External:        +0.000000
XC:            -437.480525
Entropy (-ST):   -1.448827
Local:          +12.987590
--------------------------
Free energy:   -632.944643
Extrapolated:  -632.220229

Fermi level: -5.26538

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.16052    0.05767
  0   319     -5.14550    0.05149
  0   320     -5.13648    0.04801
  0   321     -5.07191    0.02805

  1   318     -5.40022    0.35283
  1   319     -5.36465    0.32428
  1   320     -5.35044    0.31142
  1   321     -5.29020    0.24966



Forces in eV/Ang:
  0 O    -0.00000    0.00780    0.77952
  1 Mo    0.00000   -0.00659   -3.06377
  2 Mo    0.00000   -0.00283    2.34881
  3 O     2.46908    0.00085   -0.42382
  4 O    -2.46908    0.00085   -0.42382
  5 O     0.00000   -0.01607    2.34042
  6 O    -0.00000    0.00287   -3.02575
  7 Mo    0.00000   -0.18043   -0.16593
  8 Mo   -0.00000    0.06928   -0.20970
  9 O     2.61907    0.02002   -0.24141
 10 O    -2.61907    0.02002   -0.24141
 11 O     0.00000   -0.04028    2.19770
 12 O    -0.00000    0.08644    0.07707
 13 Mo    0.00000   -0.19649   -0.02641
 14 Mo   -0.00000    0.04089   -0.02386
 15 O     0.00474    0.00855    0.00356
 16 O    -0.00474    0.00855    0.00356
 17 O    -0.00000    0.36174   -0.19455
 18 O    -0.00000    0.01803    0.02098
 19 Mo   -0.00000    0.01833    0.33243
 20 Mo    0.00000   -0.45631    0.84087
 21 O    -0.28283    0.00059   -0.14526
 22 O     0.28283    0.00059   -0.14526
 23 O     0.00000   -0.17701   -0.06984
 24 O     0.00000   -0.00133    0.78342
 25 Mo    0.00000   -0.02927   -3.10431
 26 Mo    0.00000   -0.00130    2.35833
 27 O     2.47441   -0.00078   -0.42489
 28 O    -2.47441   -0.00078   -0.42489
 29 O    -0.00000    0.01039    2.33288
 30 O     0.00000   -0.01846   -3.00725
 31 Mo   -0.00000    0.25903   -0.07886
 32 Mo    0.00000   -0.00582   -0.00448
 33 O     2.61337   -0.02807   -0.26202
 34 O    -2.61337   -0.02807   -0.26202
 35 O    -0.00000    0.02871    2.20773
 36 O     0.00000   -0.02146    0.14744
 37 Mo    0.00000   -0.30428    0.00022
 38 Mo   -0.00000    0.01304    0.02451
 39 O     0.01163   -0.01452    0.01749
 40 O    -0.01163   -0.01452    0.01749
 41 O     0.00000   -0.03812    0.44736
 42 O     0.00000    0.00347   -0.08516
 43 Mo   -0.00000    0.04474   -0.31650
 44 Mo    0.00000   -0.37352   -2.77382
 45 O     0.07919    0.40080    0.42323
 46 O    -0.07919    0.40080    0.42323
 47 O     0.00000   -0.01110    0.05182
 48 O     0.00000   -0.00656    0.77331
 49 Mo   -0.00000    0.02857   -3.09155
 50 Mo   -0.00000    0.00468    2.33987
 51 O     2.46882   -0.00044   -0.42631
 52 O    -2.46882   -0.00044   -0.42631
 53 O    -0.00000    0.01401    2.32644
 54 O    -0.00000    0.00993   -2.99737
 55 Mo    0.00000   -0.03491    0.13786
 56 Mo    0.00000   -0.03850   -0.07120
 57 O     2.60390    0.02425   -0.27501
 58 O    -2.60390    0.02425   -0.27501
 59 O     0.00000   -0.06595    2.43718
 60 O     0.00000   -0.05424    0.07986
 61 Mo   -0.00000    0.37045    0.01677
 62 Mo    0.00000   -0.03411   -0.04150
 63 O     0.00753    0.00321    0.03426
 64 O    -0.00753    0.00321    0.03426
 65 O     0.00000   -0.01732   -0.15539
 66 O    -0.00000    0.03035    0.04151
 67 Mo    0.00000   -0.13915   -0.28979
 68 Mo   -0.00000    0.01048    0.28709
 69 O    -0.05289   -0.24683    0.73693
 70 O     0.05289   -0.24683    0.73693
 71 O    -0.00000    0.21787   -0.00007
 72 N     0.00000    0.00047   -0.03991
 73 N    -0.00000    0.11403    0.03328
 74 O    -0.00000    0.05369   -0.33835

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.389608   24.618447    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.023245   25.613258    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.216504   25.964420    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:50:20  -3.97   +inf  -632.237278    3      1      
iter:   2  20:52:48  -3.20  -2.89  -633.363188    3      1      
iter:   3  20:55:14  -3.52  -2.07  -632.221194    3      1      
iter:   4  20:57:39  -4.14  -3.67  -632.219156    3      1      
iter:   5  21:00:04  -4.68  -3.46  -632.220415    3      1      
iter:   6  21:02:28  -5.02  -4.15  -632.220043    2      1      
iter:   7  21:04:50  -5.34  -4.44  -632.220633    2      1      
iter:   8  21:07:13  -5.52  -4.02  -632.219978    2      1      
iter:   9  21:09:34  -5.86  -4.01  -632.220122    2      1      
iter:  10  21:11:55  -6.18  -4.66  -632.220256    2      1      
iter:  11  21:14:16  -6.36  -4.35  -632.220256    2      1      
iter:  12  21:16:38  -6.50  -4.59  -632.219933    2      1      
iter:  13  21:19:00  -6.92  -4.53  -632.220120    2      1      
iter:  14  21:21:22  -7.27  -5.00  -632.220175    2      1      
iter:  15  21:23:45  -7.13  -4.80  -632.220068    2      1      
iter:  16  21:26:07  -7.58  -5.14  -632.220108    2      1      

Converged after 16 iterations.

Dipole moment: (-59.246870, -42.531385, -0.415733) |e|*Ang

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

Kinetic:       +207.145123
Potential:     -414.133782
External:        +0.000000
XC:            -437.496573
Entropy (-ST):   -1.449123
Local:          +12.989685
--------------------------
Free energy:   -632.944670
Extrapolated:  -632.220108

Fermi level: -5.25740

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.15253    0.05766
  0   319     -5.13770    0.05156
  0   320     -5.12872    0.04809
  0   321     -5.06405    0.02808

  1   318     -5.39204    0.35268
  1   319     -5.35682    0.32441
  1   320     -5.34253    0.31148
  1   321     -5.28223    0.24967



Forces in eV/Ang:
  0 O    -0.00000    0.00782    0.77887
  1 Mo    0.00000   -0.00668   -3.06363
  2 Mo    0.00000   -0.00285    2.34920
  3 O     2.46942    0.00086   -0.42374
  4 O    -2.46942    0.00086   -0.42374
  5 O     0.00000   -0.01610    2.34027
  6 O    -0.00000    0.00284   -3.02564
  7 Mo    0.00000   -0.18039   -0.16646
  8 Mo   -0.00000    0.06938   -0.21048
  9 O     2.61916    0.02004   -0.24172
 10 O    -2.61916    0.02004   -0.24172
 11 O     0.00000   -0.04024    2.19759
 12 O    -0.00000    0.08664    0.07720
 13 Mo    0.00000   -0.19641   -0.02549
 14 Mo   -0.00000    0.04094   -0.02386
 15 O     0.00455    0.00843    0.00312
 16 O    -0.00455    0.00843    0.00312
 17 O    -0.00000    0.36103   -0.19443
 18 O    -0.00000    0.01800    0.02085
 19 Mo   -0.00000    0.01820    0.32950
 20 Mo    0.00000   -0.45682    0.82084
 21 O    -0.28097    0.00191   -0.14272
 22 O     0.28097    0.00191   -0.14272
 23 O     0.00000   -0.17679   -0.06656
 24 O     0.00000   -0.00134    0.78273
 25 Mo    0.00000   -0.02918   -3.10419
 26 Mo    0.00000   -0.00130    2.35875
 27 O     2.47475   -0.00078   -0.42482
 28 O    -2.47475   -0.00078   -0.42482
 29 O    -0.00000    0.01039    2.33289
 30 O     0.00000   -0.01845   -3.00718
 31 Mo   -0.00000    0.25901   -0.07942
 32 Mo    0.00000   -0.00592   -0.00533
 33 O     2.61357   -0.02809   -0.26239
 34 O    -2.61357   -0.02809   -0.26239
 35 O    -0.00000    0.02872    2.20753
 36 O     0.00000   -0.02136    0.14755
 37 Mo    0.00000   -0.30589    0.00192
 38 Mo   -0.00000    0.01271    0.02447
 39 O     0.01162   -0.01440    0.01720
 40 O    -0.01162   -0.01440    0.01720
 41 O     0.00000   -0.03854    0.44810
 42 O     0.00000    0.00358   -0.08525
 43 Mo   -0.00000    0.04476   -0.31927
 44 Mo    0.00000   -0.36654   -2.78253
 45 O     0.07737    0.39876    0.42663
 46 O    -0.07737    0.39876    0.42663
 47 O     0.00000   -0.01218    0.05447
 48 O     0.00000   -0.00655    0.77264
 49 Mo   -0.00000    0.02856   -3.09141
 50 Mo   -0.00000    0.00469    2.34030
 51 O     2.46916   -0.00045   -0.42623
 52 O    -2.46916   -0.00045   -0.42623
 53 O    -0.00000    0.01406    2.32627
 54 O    -0.00000    0.00993   -2.99733
 55 Mo    0.00000   -0.03492    0.13724
 56 Mo    0.00000   -0.03857   -0.07210
 57 O     2.60404    0.02424   -0.27534
 58 O    -2.60404    0.02424   -0.27534
 59 O     0.00000   -0.06595    2.43717
 60 O     0.00000   -0.05444    0.07988
 61 Mo   -0.00000    0.37219    0.01730
 62 Mo    0.00000   -0.03393   -0.04107
 63 O     0.00751    0.00325    0.03374
 64 O    -0.00751    0.00325    0.03374
 65 O     0.00000   -0.01633   -0.15533
 66 O    -0.00000    0.03031    0.04109
 67 Mo    0.00000   -0.13855   -0.29291
 68 Mo   -0.00000    0.01123    0.28639
 69 O    -0.05203   -0.24682    0.73724
 70 O     0.05203   -0.24682    0.73724
 71 O    -0.00000    0.21806    0.00166
 72 N    -0.00000    0.02230   -0.02983
 73 N    -0.00000    0.07109    0.01793
 74 O    -0.00000    0.06333   -0.33852

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.388716   24.622763    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.030797   25.610592    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.220702   25.966313    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:38:49  -3.44   +inf  -632.224192    3      1      
iter:   2  21:41:17  -3.83  -3.34  -632.330305    3      1      
iter:   3  21:43:43  -4.02  -2.59  -632.233998    3      1      
iter:   4  21:46:09  -4.25  -2.91  -632.228828    3      1      
iter:   5  21:48:34  -4.64  -3.21  -632.219787    3      1      
iter:   6  21:50:58  -4.90  -3.70  -632.220911    3      1      
iter:   7  21:53:21  -5.11  -3.71  -632.219544    3      1      
iter:   8  21:55:45  -5.37  -4.16  -632.220357    2      1      
iter:   9  21:58:08  -5.79  -3.98  -632.219704    2      1      
iter:  10  22:00:30  -5.98  -4.44  -632.219993    2      1      
iter:  11  22:02:51  -6.28  -4.52  -632.219787    2      1      
iter:  12  22:05:12  -6.70  -4.67  -632.219874    2      1      
iter:  13  22:07:34  -6.94  -4.87  -632.219732    2      1      
iter:  14  22:09:56  -7.05  -4.75  -632.220232    2      1      
iter:  15  22:12:18  -7.10  -4.19  -632.219843    2      1      
iter:  16  22:14:39  -7.35  -5.16  -632.219777    2      1      
iter:  17  22:17:00  -7.73  -4.89  -632.219806    2      1      

Converged after 17 iterations.

Dipole moment: (-59.246783, -42.539601, -0.396572) |e|*Ang

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

Kinetic:       +207.369005
Potential:     -414.303525
External:        +0.000000
XC:            -437.550243
Entropy (-ST):   -1.449658
Local:          +12.989785
--------------------------
Free energy:   -632.944635
Extrapolated:  -632.219806

Fermi level: -5.23877

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.13412    0.05775
  0   319     -5.11934    0.05166
  0   320     -5.11019    0.04812
  0   321     -5.04566    0.02814

  1   318     -5.37310    0.35246
  1   319     -5.33830    0.32450
  1   320     -5.32402    0.31159
  1   321     -5.26342    0.24947



Forces in eV/Ang:
  0 O    -0.00000    0.00782    0.77836
  1 Mo    0.00000   -0.00689   -3.06225
  2 Mo    0.00000   -0.00287    2.34990
  3 O     2.47000    0.00087   -0.42357
  4 O    -2.47000    0.00087   -0.42357
  5 O     0.00000   -0.01611    2.34059
  6 O    -0.00000    0.00281   -3.02483
  7 Mo    0.00000   -0.18025   -0.16611
  8 Mo   -0.00000    0.06972   -0.21063
  9 O     2.61897    0.02007   -0.24129
 10 O    -2.61897    0.02007   -0.24129
 11 O     0.00000   -0.04017    2.19776
 12 O    -0.00000    0.08745    0.07830
 13 Mo    0.00000   -0.19689   -0.02450
 14 Mo   -0.00000    0.04105   -0.02405
 15 O     0.00426    0.00829    0.00350
 16 O    -0.00426    0.00829    0.00350
 17 O    -0.00000    0.35952   -0.19276
 18 O    -0.00000    0.01805    0.02111
 19 Mo   -0.00000    0.01664    0.32410
 20 Mo    0.00000   -0.46138    0.77589
 21 O    -0.27739    0.00548   -0.13566
 22 O     0.27739    0.00548   -0.13566
 23 O     0.00000   -0.17641   -0.05878
 24 O     0.00000   -0.00137    0.78215
 25 Mo    0.00000   -0.02900   -3.10293
 26 Mo    0.00000   -0.00131    2.35949
 27 O     2.47533   -0.00076   -0.42465
 28 O    -2.47533   -0.00076   -0.42465
 29 O    -0.00000    0.01035    2.33348
 30 O     0.00000   -0.01837   -3.00643
 31 Mo   -0.00000    0.25887   -0.07896
 32 Mo    0.00000   -0.00618   -0.00577
 33 O     2.61371   -0.02813   -0.26196
 34 O    -2.61371   -0.02813   -0.26196
 35 O    -0.00000    0.02875    2.20732
 36 O     0.00000   -0.02141    0.14890
 37 Mo    0.00000   -0.30790    0.00525
 38 Mo   -0.00000    0.01200    0.02483
 39 O     0.01156   -0.01426    0.01794
 40 O    -0.01156   -0.01426    0.01794
 41 O     0.00000   -0.03977    0.44608
 42 O     0.00000    0.00371   -0.08467
 43 Mo   -0.00000    0.04629   -0.32464
 44 Mo    0.00000   -0.35085   -2.80725
 45 O     0.07469    0.39268    0.43582
 46 O    -0.07469    0.39268    0.43582
 47 O     0.00000   -0.01511    0.05956
 48 O     0.00000   -0.00649    0.77208
 49 Mo   -0.00000    0.02857   -3.09005
 50 Mo   -0.00000    0.00470    2.34103
 51 O     2.46973   -0.00046   -0.42606
 52 O    -2.46973   -0.00046   -0.42606
 53 O    -0.00000    0.01411    2.32665
 54 O    -0.00000    0.00983   -2.99658
 55 Mo    0.00000   -0.03491    0.13749
 56 Mo    0.00000   -0.03876   -0.07239
 57 O     2.60395    0.02423   -0.27490
 58 O    -2.60395    0.02423   -0.27490
 59 O     0.00000   -0.06602    2.43702
 60 O     0.00000   -0.05509    0.08092
 61 Mo   -0.00000    0.37601    0.01877
 62 Mo    0.00000   -0.03358   -0.04010
 63 O     0.00755    0.00333    0.03384
 64 O    -0.00755    0.00333    0.03384
 65 O     0.00000   -0.01548   -0.15740
 66 O    -0.00000    0.02998    0.04057
 67 Mo    0.00000   -0.13658   -0.30054
 68 Mo   -0.00000    0.01559    0.28572
 69 O    -0.04934   -0.24632    0.73943
 70 O     0.04934   -0.24632    0.73943
 71 O    -0.00000    0.21910    0.00652
 72 N    -0.00000    0.02731   -0.07545
 73 N    -0.00000    0.06722    0.01219
 74 O    -0.00000    0.09810   -0.32586

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.387752   24.625194    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.033361   25.610661    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.221376   25.966507    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:22:26  -4.25   +inf  -632.224145    3      1      
iter:   2  22:24:51  -4.45  -3.43  -632.227657    3      1      
iter:   3  22:27:16  -4.60  -2.96  -632.231729    3      1      
iter:   4  22:29:40  -4.82  -3.11  -632.221207    3      1      
iter:   5  22:32:03  -5.37  -3.60  -632.219493    3      1      
iter:   6  22:34:25  -5.64  -4.11  -632.220083    2      1      
iter:   7  22:36:47  -6.01  -4.05  -632.219486    2      1      
iter:   8  22:39:08  -6.08  -4.35  -632.219760    2      1      
iter:   9  22:41:29  -6.36  -4.49  -632.219554    2      1      
iter:  10  22:43:51  -6.53  -4.55  -632.219555    2      1      
iter:  11  22:46:12  -6.85  -4.71  -632.219765    2      1      
iter:  12  22:48:34  -7.23  -4.70  -632.219669    2      1      
iter:  13  22:50:56  -7.60  -5.05  -632.219664    2      1      

Converged after 13 iterations.

Dipole moment: (-59.246710, -42.542103, -0.388893) |e|*Ang

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

Kinetic:       +207.494484
Potential:     -414.404338
External:        +0.000000
XC:            -437.577240
Entropy (-ST):   -1.449755
Local:          +12.992307
--------------------------
Free energy:   -632.944542
Extrapolated:  -632.219664

Fermi level: -5.23159

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.12708    0.05781
  0   319     -5.11215    0.05166
  0   320     -5.10280    0.04804
  0   321     -5.03852    0.02815

  1   318     -5.36589    0.35243
  1   319     -5.33109    0.32447
  1   320     -5.31691    0.31166
  1   321     -5.25601    0.24921



Forces in eV/Ang:
  0 O    -0.00000    0.00785    0.77826
  1 Mo    0.00000   -0.00697   -3.06262
  2 Mo    0.00000   -0.00287    2.34912
  3 O     2.46949    0.00087   -0.42397
  4 O    -2.46949    0.00087   -0.42397
  5 O     0.00000   -0.01609    2.34025
  6 O    -0.00000    0.00280   -3.02535
  7 Mo    0.00000   -0.18023   -0.16637
  8 Mo   -0.00000    0.06982   -0.21103
  9 O     2.61882    0.02010   -0.24129
 10 O    -2.61882    0.02010   -0.24129
 11 O     0.00000   -0.04014    2.19801
 12 O    -0.00000    0.08774    0.07842
 13 Mo    0.00000   -0.19762   -0.02484
 14 Mo   -0.00000    0.04112   -0.02426
 15 O     0.00415    0.00828    0.00356
 16 O    -0.00415    0.00828    0.00356
 17 O    -0.00000    0.35843   -0.18840
 18 O    -0.00000    0.01800    0.02145
 19 Mo   -0.00000    0.01653    0.32191
 20 Mo    0.00000   -0.46368    0.76064
 21 O    -0.27631    0.00693   -0.13352
 22 O     0.27631    0.00693   -0.13352
 23 O     0.00000   -0.17652   -0.05756
 24 O     0.00000   -0.00138    0.78201
 25 Mo    0.00000   -0.02892   -3.10338
 26 Mo    0.00000   -0.00131    2.35870
 27 O     2.47481   -0.00076   -0.42506
 28 O    -2.47481   -0.00076   -0.42506
 29 O    -0.00000    0.01032    2.33319
 30 O     0.00000   -0.01830   -3.00699
 31 Mo   -0.00000    0.25884   -0.07921
 32 Mo    0.00000   -0.00626   -0.00621
 33 O     2.61375   -0.02817   -0.26198
 34 O    -2.61375   -0.02817   -0.26198
 35 O    -0.00000    0.02880    2.20754
 36 O     0.00000   -0.02154    0.14937
 37 Mo    0.00000   -0.30781    0.00588
 38 Mo   -0.00000    0.01183    0.02465
 39 O     0.01140   -0.01422    0.01809
 40 O    -0.01140   -0.01422    0.01809
 41 O     0.00000   -0.04054    0.44357
 42 O     0.00000    0.00360   -0.08441
 43 Mo   -0.00000    0.04620   -0.32706
 44 Mo    0.00000   -0.34597   -2.82008
 45 O     0.07445    0.38965    0.43781
 46 O    -0.07445    0.38965    0.43781
 47 O     0.00000   -0.01618    0.06047
 48 O     0.00000   -0.00649    0.77195
 49 Mo   -0.00000    0.02857   -3.09046
 50 Mo   -0.00000    0.00471    2.34025
 51 O     2.46921   -0.00046   -0.42646
 52 O    -2.46921   -0.00046   -0.42646
 53 O    -0.00000    0.01413    2.32630
 54 O    -0.00000    0.00977   -2.99713
 55 Mo    0.00000   -0.03490    0.13725
 56 Mo    0.00000   -0.03883   -0.07273
 57 O     2.60392    0.02423   -0.27489
 58 O    -2.60392    0.02423   -0.27489
 59 O     0.00000   -0.06606    2.43723
 60 O     0.00000   -0.05528    0.08126
 61 Mo   -0.00000    0.37769    0.01891
 62 Mo    0.00000   -0.03352   -0.03997
 63 O     0.00761    0.00332    0.03376
 64 O    -0.00761    0.00332    0.03376
 65 O     0.00000   -0.01520   -0.15828
 66 O    -0.00000    0.02997    0.04050
 67 Mo    0.00000   -0.13562   -0.30448
 68 Mo   -0.00000    0.01860    0.28533
 69 O    -0.04862   -0.24610    0.74026
 70 O     0.04862   -0.24610    0.74026
 71 O    -0.00000    0.21949    0.00754
 72 N    -0.00000    0.06114   -0.08437
 73 N    -0.00000    0.02547   -0.03770
 74 O    -0.00000    0.15117   -0.31263

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.387604   24.628026    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.035902   25.611551    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.220989   25.966094    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:02:12  -4.11   +inf  -632.242366    3      1      
iter:   2  23:04:38  -3.17  -2.86  -633.445491    3      1      
iter:   3  23:07:03  -3.48  -2.06  -632.222004    3      1      
iter:   4  23:09:28  -4.27  -3.15  -632.225903    2      1      
iter:   5  23:11:53  -4.65  -3.34  -632.219181    3      1      
iter:   6  23:14:18  -5.07  -4.08  -632.219419    2      1      
iter:   7  23:16:42  -5.37  -4.21  -632.219985    2      1      
iter:   8  23:19:06  -5.42  -3.91  -632.218981    2      1      
iter:   9  23:21:29  -5.82  -3.92  -632.219261    2      1      
iter:  10  23:23:52  -6.07  -4.53  -632.219408    2      1      
iter:  11  23:26:13  -6.15  -4.47  -632.219296    2      1      
iter:  12  23:28:35  -6.31  -4.34  -632.219171    2      1      
iter:  13  23:30:56  -6.69  -4.86  -632.219336    2      1      
iter:  14  23:33:17  -6.96  -4.60  -632.219171    2      1      
iter:  15  23:35:39  -7.18  -5.12  -632.219151    2      1      
iter:  16  23:37:48  -7.53  -5.01  -632.219213    2      1      

Converged after 16 iterations.

Dipole moment: (-59.246691, -42.543903, -0.380243) |e|*Ang

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

Kinetic:       +207.704311
Potential:     -414.560476
External:        +0.000000
XC:            -437.631143
Entropy (-ST):   -1.449850
Local:          +12.993020
--------------------------
Free energy:   -632.944138
Extrapolated:  -632.219213

Fermi level: -5.22333

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.11868    0.05776
  0   319     -5.10395    0.05168
  0   320     -5.09460    0.04807
  0   321     -5.03032    0.02816

  1   318     -5.35742    0.35229
  1   319     -5.32283    0.32448
  1   320     -5.30863    0.31165
  1   321     -5.24776    0.24923



Forces in eV/Ang:
  0 O    -0.00000    0.00785    0.77779
  1 Mo    0.00000   -0.00706   -3.06243
  2 Mo    0.00000   -0.00289    2.34918
  3 O     2.46962    0.00087   -0.42392
  4 O    -2.46962    0.00087   -0.42392
  5 O     0.00000   -0.01611    2.34010
  6 O    -0.00000    0.00277   -3.02511
  7 Mo    0.00000   -0.18024   -0.16645
  8 Mo   -0.00000    0.06999   -0.21131
  9 O     2.61884    0.02010   -0.24139
 10 O    -2.61884    0.02010   -0.24139
 11 O     0.00000   -0.04011    2.19770
 12 O    -0.00000    0.08789    0.07838
 13 Mo    0.00000   -0.19833   -0.02556
 14 Mo   -0.00000    0.04120   -0.02473
 15 O     0.00414    0.00830    0.00339
 16 O    -0.00414    0.00830    0.00339
 17 O    -0.00000    0.35611   -0.18271
 18 O    -0.00000    0.01797    0.02152
 19 Mo   -0.00000    0.01657    0.31996
 20 Mo    0.00000   -0.46104    0.75433
 21 O    -0.27559    0.00860   -0.13133
 22 O     0.27559    0.00860   -0.13133
 23 O     0.00000   -0.17597   -0.05546
 24 O     0.00000   -0.00139    0.78148
 25 Mo    0.00000   -0.02881   -3.10320
 26 Mo    0.00000   -0.00130    2.35879
 27 O     2.47494   -0.00076   -0.42502
 28 O    -2.47494   -0.00076   -0.42502
 29 O    -0.00000    0.01030    2.33317
 30 O     0.00000   -0.01831   -3.00678
 31 Mo   -0.00000    0.25886   -0.07932
 32 Mo    0.00000   -0.00637   -0.00671
 33 O     2.61391   -0.02817   -0.26212
 34 O    -2.61391   -0.02817   -0.26212
 35 O    -0.00000    0.02881    2.20721
 36 O     0.00000   -0.02185    0.14948
 37 Mo    0.00000   -0.30729    0.00624
 38 Mo   -0.00000    0.01163    0.02428
 39 O     0.01144   -0.01426    0.01800
 40 O    -0.01144   -0.01426    0.01800
 41 O     0.00000   -0.04182    0.44116
 42 O     0.00000    0.00384   -0.08430
 43 Mo   -0.00000    0.04587   -0.32867
 44 Mo    0.00000   -0.34291   -2.82456
 45 O     0.07414    0.38746    0.43857
 46 O    -0.07414    0.38746    0.43857
 47 O     0.00000   -0.01740    0.06294
 48 O     0.00000   -0.00648    0.77144
 49 Mo   -0.00000    0.02855   -3.09026
 50 Mo   -0.00000    0.00472    2.34034
 51 O     2.46933   -0.00047   -0.42641
 52 O    -2.46933   -0.00047   -0.42641
 53 O    -0.00000    0.01418    2.32610
 54 O    -0.00000    0.00980   -2.99692
 55 Mo    0.00000   -0.03493    0.13712
 56 Mo    0.00000   -0.03892   -0.07315
 57 O     2.60399    0.02420   -0.27501
 58 O    -2.60399    0.02420   -0.27501
 59 O     0.00000   -0.06606    2.43704
 60 O     0.00000   -0.05534    0.08107
 61 Mo   -0.00000    0.37915    0.01923
 62 Mo    0.00000   -0.03341   -0.03996
 63 O     0.00755    0.00328    0.03345
 64 O    -0.00755    0.00328    0.03345
 65 O     0.00000   -0.01475   -0.15882
 66 O    -0.00000    0.02978    0.04028
 67 Mo    0.00000   -0.13479   -0.30768
 68 Mo   -0.00000    0.02240    0.28601
 69 O    -0.04880   -0.24646    0.74055
 70 O     0.04880   -0.24646    0.74055
 71 O    -0.00000    0.21975    0.00907
 72 N    -0.00000    0.03730   -0.11910
 73 N     0.00000   -0.08066   -0.09158
 74 O    -0.00000    0.29071   -0.24880

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.388813   24.625572    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.033102   25.612348    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.220418   25.966095    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:43:07  -4.12   +inf  -632.220573    3      1      
iter:   2  23:45:31  -4.49  -3.54  -632.237769    3      1      
iter:   3  23:47:55  -4.59  -3.04  -632.224775    2      1      
iter:   4  23:50:18  -4.72  -3.11  -632.219404    3      1      
iter:   5  23:52:41  -5.13  -3.43  -632.219908    3      1      
iter:   6  23:55:04  -5.55  -4.22  -632.219417    2      1      
iter:   7  23:57:26  -5.87  -4.13  -632.219684    2      1      
iter:   8  23:59:47  -5.91  -4.46  -632.219486    2      1      
iter:   9  00:02:09  -6.25  -4.50  -632.219724    2      1      
iter:  10  00:04:29  -6.45  -4.50  -632.219216    2      1      
iter:  11  00:06:51  -6.59  -4.28  -632.219538    2      1      
iter:  12  00:09:13  -7.05  -4.83  -632.219553    2      1      
iter:  13  00:11:33  -7.54  -5.09  -632.219535    2      1      

Converged after 13 iterations.

Dipole moment: (-59.246709, -42.540207, -0.390256) |e|*Ang

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

Kinetic:       +207.552370
Potential:     -414.442619
External:        +0.000000
XC:            -437.590797
Entropy (-ST):   -1.449701
Local:          +12.986361
--------------------------
Free energy:   -632.944385
Extrapolated:  -632.219535

Fermi level: -5.23262

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.12777    0.05767
  0   319     -5.11323    0.05168
  0   320     -5.10409    0.04814
  0   321     -5.03954    0.02815

  1   318     -5.36674    0.35230
  1   319     -5.33226    0.32460
  1   320     -5.31785    0.31157
  1   321     -5.25730    0.24950



Forces in eV/Ang:
  0 O    -0.00000    0.00783    0.77850
  1 Mo    0.00000   -0.00697   -3.06211
  2 Mo    0.00000   -0.00288    2.34994
  3 O     2.46992    0.00087   -0.42372
  4 O    -2.46992    0.00087   -0.42372
  5 O     0.00000   -0.01611    2.34038
  6 O    -0.00000    0.00280   -3.02562
  7 Mo    0.00000   -0.18023   -0.16650
  8 Mo   -0.00000    0.06983   -0.21086
  9 O     2.61906    0.02005   -0.24142
 10 O    -2.61906    0.02005   -0.24142
 11 O     0.00000   -0.04018    2.19786
 12 O    -0.00000    0.08754    0.07860
 13 Mo    0.00000   -0.19768   -0.02507
 14 Mo   -0.00000    0.04118   -0.02382
 15 O     0.00428    0.00830    0.00369
 16 O    -0.00428    0.00830    0.00369
 17 O    -0.00000    0.35766   -0.18511
 18 O    -0.00000    0.01821    0.02213
 19 Mo   -0.00000    0.01708    0.32188
 20 Mo    0.00000   -0.46068    0.76847
 21 O    -0.27709    0.00657   -0.13489
 22 O     0.27709    0.00657   -0.13489
 23 O     0.00000   -0.17590   -0.06001
 24 O     0.00000   -0.00138    0.78225
 25 Mo    0.00000   -0.02892   -3.10286
 26 Mo    0.00000   -0.00130    2.35954
 27 O     2.47525   -0.00076   -0.42480
 28 O    -2.47525   -0.00076   -0.42480
 29 O    -0.00000    0.01032    2.33334
 30 O     0.00000   -0.01834   -3.00724
 31 Mo   -0.00000    0.25884   -0.07934
 32 Mo    0.00000   -0.00625   -0.00626
 33 O     2.61399   -0.02813   -0.26212
 34 O    -2.61399   -0.02813   -0.26212
 35 O    -0.00000    0.02878    2.20756
 36 O     0.00000   -0.02171    0.14932
 37 Mo    0.00000   -0.30676    0.00563
 38 Mo   -0.00000    0.01189    0.02521
 39 O     0.01140   -0.01429    0.01810
 40 O    -0.01140   -0.01429    0.01810
 41 O     0.00000   -0.04116    0.44462
 42 O     0.00000    0.00356   -0.08441
 43 Mo   -0.00000    0.04563   -0.32684
 44 Mo    0.00000   -0.35027   -2.80682
 45 O     0.07546    0.39190    0.43217
 46 O    -0.07546    0.39190    0.43217
 47 O     0.00000   -0.01596    0.05952
 48 O     0.00000   -0.00649    0.77218
 49 Mo   -0.00000    0.02858   -3.08993
 50 Mo   -0.00000    0.00471    2.34107
 51 O     2.46965   -0.00046   -0.42620
 52 O    -2.46965   -0.00046   -0.42620
 53 O    -0.00000    0.01413    2.32644
 54 O    -0.00000    0.00981   -2.99737
 55 Mo    0.00000   -0.03492    0.13714
 56 Mo    0.00000   -0.03881   -0.07269
 57 O     2.60414    0.02424   -0.27504
 58 O    -2.60414    0.02424   -0.27504
 59 O     0.00000   -0.06602    2.43721
 60 O     0.00000   -0.05516    0.08115
 61 Mo   -0.00000    0.37704    0.01951
 62 Mo    0.00000   -0.03359   -0.03957
 63 O     0.00727    0.00330    0.03382
 64 O    -0.00727    0.00330    0.03382
 65 O     0.00000   -0.01529   -0.15725
 66 O    -0.00000    0.02994    0.04052
 67 Mo    0.00000   -0.13576   -0.30422
 68 Mo   -0.00000    0.02029    0.28504
 69 O    -0.05107   -0.24726    0.73843
 70 O     0.05107   -0.24726    0.73843
 71 O    -0.00000    0.21932    0.00601
 72 N    -0.00000    0.02345   -0.10094
 73 N     0.00000   -0.02866   -0.09504
 74 O    -0.00000    0.21682   -0.27711

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.390631   24.621839    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.029532   25.612935    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.219533   25.966095    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:21:12  -3.86   +inf  -632.254618    3      1      
iter:   2  00:23:36  -3.18  -2.86  -633.364218    3      1      
iter:   3  00:25:59  -3.38  -2.05  -632.255279    3      1      
iter:   4  00:28:21  -4.00  -2.89  -632.223301    3      1      
iter:   5  00:30:43  -4.67  -3.39  -632.219718    3      1      
iter:   6  00:33:03  -5.00  -3.70  -632.219800    2      1      
iter:   7  00:35:25  -5.27  -4.21  -632.220171    2      1      
iter:   8  00:37:47  -5.52  -4.35  -632.219564    2      1      
iter:   9  00:40:08  -5.66  -3.89  -632.219907    2      1      
iter:  10  00:42:30  -5.93  -4.39  -632.219843    2      1      
iter:  11  00:44:52  -6.28  -4.44  -632.219911    2      1      
iter:  12  00:47:15  -6.47  -4.48  -632.219705    2      1      
iter:  13  00:49:37  -6.46  -4.31  -632.220045    2      1      
iter:  14  00:52:00  -6.92  -4.57  -632.219854    2      1      
iter:  15  00:54:11  -7.22  -5.00  -632.219831    2      1      
iter:  16  00:56:20  -7.35  -4.95  -632.219920    2      1      
iter:  17  00:58:28  -7.76  -5.04  -632.219906    2      1      

Converged after 17 iterations.

Dipole moment: (-59.246779, -42.535111, -0.402723) |e|*Ang

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

Kinetic:       +207.331363
Potential:     -414.272456
External:        +0.000000
XC:            -437.541033
Entropy (-ST):   -1.449317
Local:          +12.986879
--------------------------
Free energy:   -632.944565
Extrapolated:  -632.219906

Fermi level: -5.24482

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.13997    0.05767
  0   319     -5.12527    0.05162
  0   320     -5.11613    0.04808
  0   321     -5.05161    0.02811

  1   318     -5.37930    0.35257
  1   319     -5.34436    0.32451
  1   320     -5.33003    0.31156
  1   321     -5.26952    0.24952



Forces in eV/Ang:
  0 O    -0.00000    0.00782    0.77883
  1 Mo    0.00000   -0.00684   -3.06307
  2 Mo    0.00000   -0.00286    2.34941
  3 O     2.46961    0.00086   -0.42390
  4 O    -2.46961    0.00086   -0.42390
  5 O     0.00000   -0.01609    2.34046
  6 O    -0.00000    0.00283   -3.02575
  7 Mo    0.00000   -0.18032   -0.16626
  8 Mo   -0.00000    0.06964   -0.21045
  9 O     2.61918    0.02005   -0.24134
 10 O    -2.61918    0.02005   -0.24134
 11 O     0.00000   -0.04019    2.19809
 12 O    -0.00000    0.08717    0.07816
 13 Mo    0.00000   -0.19699   -0.02498
 14 Mo   -0.00000    0.04101   -0.02317
 15 O     0.00438    0.00837    0.00384
 16 O    -0.00438    0.00837    0.00384
 17 O    -0.00000    0.35924   -0.18891
 18 O    -0.00000    0.01811    0.02178
 19 Mo   -0.00000    0.01756    0.32530
 20 Mo    0.00000   -0.45748    0.79318
 21 O    -0.27871    0.00422   -0.13862
 22 O     0.27871    0.00422   -0.13862
 23 O     0.00000   -0.17647   -0.06389
 24 O     0.00000   -0.00136    0.78263
 25 Mo    0.00000   -0.02906   -3.10374
 26 Mo    0.00000   -0.00131    2.35898
 27 O     2.47494   -0.00077   -0.42497
 28 O    -2.47494   -0.00077   -0.42497
 29 O    -0.00000    0.01035    2.33322
 30 O     0.00000   -0.01836   -3.00735
 31 Mo   -0.00000    0.25892   -0.07913
 32 Mo    0.00000   -0.00606   -0.00561
 33 O     2.61384   -0.02811   -0.26199
 34 O    -2.61384   -0.02811   -0.26199
 35 O    -0.00000    0.02877    2.20789
 36 O     0.00000   -0.02144    0.14887
 37 Mo    0.00000   -0.30649    0.00397
 38 Mo   -0.00000    0.01236    0.02518
 39 O     0.01157   -0.01436    0.01809
 40 O    -0.01157   -0.01436    0.01809
 41 O     0.00000   -0.03992    0.44603
 42 O     0.00000    0.00354   -0.08447
 43 Mo   -0.00000    0.04524   -0.32368
 44 Mo    0.00000   -0.35749   -2.79670
 45 O     0.07663    0.39592    0.42836
 46 O    -0.07663    0.39592    0.42836
 47 O     0.00000   -0.01380    0.05628
 48 O     0.00000   -0.00652    0.77255
 49 Mo   -0.00000    0.02859   -3.09087
 50 Mo   -0.00000    0.00470    2.34052
 51 O     2.46934   -0.00045   -0.42638
 52 O    -2.46934   -0.00045   -0.42638
 53 O    -0.00000    0.01408    2.32653
 54 O    -0.00000    0.00982   -2.99749
 55 Mo    0.00000   -0.03492    0.13744
 56 Mo    0.00000   -0.03872   -0.07208
 57 O     2.60416    0.02423   -0.27494
 58 O    -2.60416    0.02423   -0.27494
 59 O     0.00000   -0.06601    2.43742
 60 O     0.00000   -0.05504    0.08094
 61 Mo   -0.00000    0.37445    0.01883
 62 Mo    0.00000   -0.03379   -0.03999
 63 O     0.00766    0.00330    0.03427
 64 O    -0.00766    0.00330    0.03427
 65 O     0.00000   -0.01558   -0.15646
 66 O    -0.00000    0.03018    0.04108
 67 Mo    0.00000   -0.13699   -0.29909
 68 Mo   -0.00000    0.01509    0.28597
 69 O    -0.05188   -0.24691    0.73822
 70 O     0.05188   -0.24691    0.73822
 71 O    -0.00000    0.21866    0.00319
 72 N    -0.00000    0.03403   -0.04934
 73 N     0.00000    0.00939   -0.07057
 74 O    -0.00000    0.13869   -0.31196

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          O         Mo             
           Mo   ON 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    1.390967   24.621458    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.030233   25.611758    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.220090   25.966622    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:03:49  -5.00   +inf  -632.219966    3      1      
iter:   2  01:06:14  -5.13  -3.82  -632.224208    3      1      
iter:   3  01:08:39  -5.23  -3.20  -632.222752    3      1      
iter:   4  01:11:03  -5.62  -3.60  -632.219420    3      1      
iter:   5  01:13:27  -6.04  -3.99  -632.219857    2      1      
iter:   6  01:15:51  -5.97  -4.66  -632.220122    2      1      
iter:   7  01:18:14  -6.56  -4.33  -632.219831    2      1      
iter:   8  01:20:37  -6.92  -4.75  -632.219910    2      1      
iter:   9  01:22:59  -7.35  -5.18  -632.219819    2      1      
iter:  10  01:25:20  -7.41  -4.81  -632.219969    2      1      

Converged after 10 iterations.

Dipole moment: (-59.246751, -42.536138, -0.400989) |e|*Ang

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

Kinetic:       +207.386550
Potential:     -414.319411
External:        +0.000000
XC:            -437.550547
Entropy (-ST):   -1.449228
Local:          +12.988054
--------------------------
Free energy:   -632.944582
Extrapolated:  -632.219969

Fermi level: -5.24335

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.13856    0.05769
  0   319     -5.12386    0.05164
  0   320     -5.11452    0.04803
  0   321     -5.05021    0.02813

  1   318     -5.37791    0.35263
  1   319     -5.34300    0.32461
  1   320     -5.32868    0.31167
  1   321     -5.26789    0.24936



Forces in eV/Ang:
  0 O    -0.00000    0.00784    0.77876
  1 Mo    0.00000   -0.00685   -3.06385
  2 Mo    0.00000   -0.00286    2.34826
  3 O     2.46912    0.00086   -0.42427
  4 O    -2.46912    0.00086   -0.42427
  5 O     0.00000   -0.01610    2.34002
  6 O    -0.00000    0.00283   -3.02657
  7 Mo    0.00000   -0.18031   -0.16686
  8 Mo   -0.00000    0.06964   -0.21121
  9 O     2.61941    0.02005   -0.24167
 10 O    -2.61941    0.02005   -0.24167
 11 O     0.00000   -0.04017    2.19830
 12 O    -0.00000    0.08710    0.07816
 13 Mo    0.00000   -0.19673   -0.02435
 14 Mo   -0.00000    0.04111   -0.02344
 15 O     0.00459    0.00835    0.00374
 16 O    -0.00459    0.00835    0.00374
 17 O    -0.00000    0.35912   -0.18995
 18 O    -0.00000    0.01813    0.02148
 19 Mo   -0.00000    0.01719    0.32620
 20 Mo    0.00000   -0.45911    0.78706
 21 O    -0.27830    0.00424   -0.13720
 22 O     0.27830    0.00424   -0.13720
 23 O     0.00000   -0.17643   -0.06190
 24 O     0.00000   -0.00136    0.78256
 25 Mo    0.00000   -0.02907   -3.10453
 26 Mo    0.00000   -0.00131    2.35783
 27 O     2.47445   -0.00077   -0.42535
 28 O    -2.47445   -0.00077   -0.42535
 29 O    -0.00000    0.01037    2.33288
 30 O     0.00000   -0.01832   -3.00820
 31 Mo   -0.00000    0.25890   -0.07976
 32 Mo    0.00000   -0.00608   -0.00627
 33 O     2.61408   -0.02810   -0.26237
 34 O    -2.61408   -0.02810   -0.26237
 35 O    -0.00000    0.02877    2.20805
 36 O     0.00000   -0.02131    0.14882
 37 Mo    0.00000   -0.30693    0.00476
 38 Mo   -0.00000    0.01230    0.02507
 39 O     0.01173   -0.01426    0.01813
 40 O    -0.01173   -0.01426    0.01813
 41 O     0.00000   -0.03981    0.44803
 42 O     0.00000    0.00361   -0.08455
 43 Mo   -0.00000    0.04564   -0.32279
 44 Mo    0.00000   -0.35186   -2.79849
 45 O     0.07640    0.39592    0.43017
 46 O    -0.07640    0.39592    0.43017
 47 O     0.00000   -0.01430    0.05783
 48 O     0.00000   -0.00652    0.77249
 49 Mo   -0.00000    0.02860   -3.09167
 50 Mo   -0.00000    0.00470    2.33938
 51 O     2.46885   -0.00046   -0.42676
 52 O    -2.46885   -0.00046   -0.42676
 53 O    -0.00000    0.01409    2.32611
 54 O    -0.00000    0.00979   -2.99831
 55 Mo    0.00000   -0.03489    0.13680
 56 Mo    0.00000   -0.03872   -0.07286
 57 O     2.60440    0.02423   -0.27531
 58 O    -2.60440    0.02423   -0.27531
 59 O     0.00000   -0.06600    2.43761
 60 O     0.00000   -0.05501    0.08091
 61 Mo   -0.00000    0.37445    0.01951
 62 Mo    0.00000   -0.03392   -0.04001
 63 O     0.00772    0.00325    0.03433
 64 O    -0.00772    0.00325    0.03433
 65 O     0.00000   -0.01562   -0.15655
 66 O    -0.00000    0.03001    0.04083
 67 Mo    0.00000   -0.13686   -0.29816
 68 Mo   -0.00000    0.01414    0.28609
 69 O    -0.05131   -0.24712    0.73872
 70 O     0.05131   -0.24712    0.73872
 71 O    -0.00000    0.21879    0.00495
 72 N    -0.00000    0.03768   -0.04721
 73 N    -0.00000    0.02989   -0.02661
 74 O    -0.00000    0.12080   -0.31786

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    83.812    81.111   0.1% |
 Symmetrize density:                         2.701     2.701   0.0% |
Forces:                                   1394.408  1394.408   1.1% |
Hamiltonian:                                77.228     0.007   0.0% |
 Atomic:                                    14.872     0.052   0.0% |
  XC Correction:                            14.820    14.820   0.0% |
 Calculate atomic Hamiltonians:              2.383     2.383   0.0% |
 Communicate:                                2.943     2.943   0.0% |
 Hartree integrate/restrict:                 0.930     0.930   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                   21.179     0.869   0.0% |
  Communicate bwd 0:                         1.417     1.417   0.0% |
  Communicate bwd 1:                         2.888     2.888   0.0% |
  Communicate fwd 0:                         0.672     0.672   0.0% |
  Communicate fwd 1:                         3.243     3.243   0.0% |
  fft:                                       6.963     6.963   0.0% |
  fft2:                                      5.127     5.127   0.0% |
 XC 3D grid:                                34.789    34.789   0.0% |
 vbar:                                       0.124     0.124   0.0% |
LCAO initialization:                        32.508     0.486   0.0% |
 LCAO eigensolver:                           8.122     0.001   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 7.786     7.786   0.0% |
  Orbital Layouts:                           0.292     0.292   0.0% |
  Potential matrix:                          0.015     0.015   0.0% |
  Sum over cells:                            0.027     0.027   0.0% |
 LCAO to grid:                              22.430    22.430   0.0% |
 Set positions (LCAO WFS):                   1.470     1.016   0.0% |
  Basic WFS set positions:                   0.005     0.005   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     0.002     0.002   0.0% |
  ST tci:                                    0.278     0.278   0.0% |
  mktci:                                     0.168     0.168   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                               97388.659   289.198   0.2% |
 Davidson:                               94946.535 16381.323  13.1% |----|
  Apply hamiltonian:                     13184.798 13184.798  10.5% |---|
  Subspace diag:                         15346.032     0.115   0.0% |
   calc_h_matrix:                         5792.502  3849.068   3.1% ||
    Apply hamiltonian:                    1943.434  1943.434   1.6% ||
   diagonalize:                            171.734   171.734   0.1% |
   rotate_psi:                            9381.681  9381.681   7.5% |--|
  calc. matrices:                        30711.173 26855.687  21.5% |--------|
   Apply hamiltonian:                     3855.486  3855.486   3.1% ||
  diagonalize:                             815.013   815.013   0.7% |
  rotate_psi:                            18508.196 18508.196  14.8% |-----|
 Density:                                  269.441     0.027   0.0% |
  Atomic density matrices:                   7.484     7.484   0.0% |
  Mix:                                      23.207    23.207   0.0% |
  Multipole moments:                         0.772     0.772   0.0% |
  Pseudo density:                          237.951   197.296   0.2% |
   Symmetrize density:                      40.655    40.655   0.0% |
 Hamiltonian:                             1244.186     0.112   0.0% |
  Atomic:                                  234.737     0.862   0.0% |
   XC Correction:                          233.876   233.876   0.2% |
  Calculate atomic Hamiltonians:            38.677    38.677   0.0% |
  Communicate:                              48.038    48.038   0.0% |
  Hartree integrate/restrict:               15.679    15.679   0.0% |
  Poisson:                                 342.761    14.242   0.0% |
   Communicate bwd 0:                       23.561    23.561   0.0% |
   Communicate bwd 1:                       46.110    46.110   0.0% |
   Communicate fwd 0:                       11.093    11.093   0.0% |
   Communicate fwd 1:                       52.651    52.651   0.0% |
   fft:                                    111.176   111.176   0.1% |
   fft2:                                    83.928    83.928   0.1% |
  XC 3D grid:                              562.060   562.060   0.4% |
  vbar:                                      2.122     2.122   0.0% |
 Orthonormalize:                           639.299     0.010   0.0% |
  calc_s_matrix:                            90.592    90.592   0.1% |
  inverse-cholesky:                        258.072   258.072   0.2% |
  projections:                               0.002     0.002   0.0% |
  rotate_psi_s:                            290.623   290.623   0.2% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                   26093.204 26093.204  20.9% |-------|
-------------------------------------------------------------------
Total:                                             125069.851 100.0%

Date: Sat May 15 01:34:32 2021
