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

User:   hao@node495.cluster
Date:   Wed Nov 10 15:24:00 2021
Arch:   x86_64
Pid:    48168
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: -2744989.308413

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 2

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 147.71 MiB
  Calculator: 1174.29 MiB
    Density: 82.42 MiB
      Arrays: 17.70 MiB
      Localized functions: 57.99 MiB
      Mixer: 6.74 MiB
    Hamiltonian: 15.34 MiB
      Arrays: 11.57 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.76 MiB
    Wavefunctions: 1076.53 MiB
      Arrays psit_nG: 518.85 MiB
      Eigensolver: 548.22 MiB
      Projections: 1.59 MiB
      Projectors: 7.88 MiB

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

Number of atoms: 74
Number of atomic orbitals: 512
Number of bands in calculation: 385
Bands to converge: occupied states only
Number of valence electrons: 635

... initialized

Initializing position-dependent things.

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

                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          OMo       Mo             
                ON Mo  O           
        O   O O     OO             
         Mo      Mo                
       Mo O Oo     OO              
        O      O    Mo  O          
          Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
        O  Mo   OO Mo  O           
         Mo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.134400   24.694536    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.357694   25.113535    ( 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  15:28:10  +0.93   +inf  -765.248823    3      1      
iter:   2  15:31:14  +0.14  -0.92  -719.307950    36     1      
iter:   3  15:34:16  +0.63  -0.98  -750.594159    38     1      
iter:   4  15:37:17  -0.07  -1.03  -635.153910    31     1      
iter:   5  15:40:15  -0.67  -1.31  -631.513715    3      1      
iter:   6  15:43:17  -0.80  -1.34  -635.087769    35     1      
iter:   7  15:46:18  -1.07  -1.31  -626.957089    3      1      
iter:   8  15:49:19  -1.36  -1.42  -627.316481    3      1      
iter:   9  15:52:18  -1.27  -1.44  -625.862460    34     1      
iter:  10  15:55:19  -1.29  -1.48  -624.739553    3      1      
iter:  11  15:58:20  -1.32  -1.59  -625.036958    35     1      
iter:  12  16:01:21  -1.61  -1.68  -626.571805    37     1      
iter:  13  16:04:21  -1.75  -1.71  -626.136955    34     1      
iter:  14  16:07:19  -1.90  -1.82  -624.983766    4      1      
iter:  15  16:10:18  -2.19  -2.21  -624.947066    4      1      
iter:  16  16:13:18  -2.54  -2.30  -624.832424    4      1      
iter:  17  16:16:18  -2.84  -2.48  -624.793156    3      1      
iter:  18  16:19:19  -2.86  -2.56  -624.775492    3      1      
iter:  19  16:22:19  -3.00  -2.66  -624.817574    3      1      
iter:  20  16:25:18  -3.34  -2.56  -624.775920    3      1      
iter:  21  16:28:19  -3.65  -2.74  -624.766620    3      1      
iter:  22  16:31:20  -3.71  -2.86  -624.767328    3      1      
iter:  23  16:34:23  -3.94  -2.96  -624.770030    3      1      
iter:  24  16:37:24  -4.40  -3.01  -624.768290    3      1      
iter:  25  16:40:25  -4.60  -3.08  -624.770191    2      1      
iter:  26  16:43:24  -4.45  -3.18  -624.770211    2      1      
iter:  27  16:46:26  -4.89  -3.20  -624.771067    3      1      
iter:  28  16:49:28  -5.02  -3.33  -624.770353    3      1      
iter:  29  16:52:30  -4.86  -3.46  -624.770265    2      1      
iter:  30  16:55:31  -5.34  -3.54  -624.770609    3      1      
iter:  31  16:58:30  -5.56  -3.57  -624.770668    2      1      
iter:  32  17:01:30  -5.32  -3.67  -624.770253    3      1      
iter:  33  17:04:31  -5.47  -3.86  -624.771614    2      1      
iter:  34  17:07:31  -5.95  -3.77  -624.770731    2      1      
iter:  35  17:10:32  -6.14  -4.13  -624.770635    1      1      
iter:  36  17:13:32  -6.33  -4.30  -624.770644    2      1      
iter:  37  17:16:32  -6.52  -4.44  -624.770610    2      1      
iter:  38  17:19:33  -6.90  -4.47  -624.770641    2      1      
iter:  39  17:22:32  -7.12  -4.55  -624.770649    2      1      
iter:  40  17:25:33  -7.15  -4.61  -624.770585    2      1      
iter:  41  17:28:35  -7.36  -4.74  -624.770713    2      1      
iter:  42  17:31:36  -7.81  -4.70  -624.770661    2      1      

Converged after 42 iterations.

Dipole moment: (-59.250848, -28.212121, -1.064496) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +197.449655
Potential:     -406.423057
External:        +0.000000
XC:            -427.551053
Entropy (-ST):   -1.230118
Local:          +12.368853
--------------------------
Free energy:   -625.385720
Extrapolated:  -624.770661

Fermi level: -5.87996

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.80140    0.06958
  0   316     -5.75301    0.04875
  0   317     -5.72632    0.03935
  0   318     -5.69667    0.03065

  1   315     -6.00577    0.34609
  1   316     -5.99328    0.33620
  1   317     -5.98029    0.32521
  1   318     -5.90715    0.25225



Forces in eV/Ang:
  0 O     0.00000   -0.00860    0.78507
  1 Mo   -0.00000    0.05340   -3.10283
  2 Mo    0.00000   -0.00050    2.35647
  3 O     2.46648    0.00173   -0.41745
  4 O    -2.46648    0.00173   -0.41745
  5 O     0.00000   -0.02499    2.50377
  6 O    -0.00000    0.00156   -3.06670
  7 Mo    0.00000   -0.19719   -0.00326
  8 Mo   -0.00000    0.13531    0.29402
  9 O     2.61693    0.07006   -0.21528
 10 O    -2.61693    0.07006   -0.21528
 11 O     0.00000   -0.01291    2.18877
 12 O     0.00000   -0.00694   -0.00172
 13 Mo    0.00000    0.00894    0.01623
 14 Mo    0.00000    0.01445   -0.00492
 15 O    -0.00417    0.00318   -0.00471
 16 O     0.00417    0.00318   -0.00471
 17 O    -0.00000    0.00467   -0.01395
 18 O     0.00000   -0.01996    0.02899
 19 Mo   -0.00000    0.01567    0.15386
 20 Mo   -0.00000    0.56932   -6.20105
 21 O     0.08310   -0.05701    0.04779
 22 O    -0.08310   -0.05701    0.04779
 23 O     0.00000   -0.09328   -0.08249
 24 O    -0.00000    0.00539    0.80021
 25 Mo   -0.00000    0.00583   -3.10327
 26 Mo    0.00000   -0.00098    2.34475
 27 O     2.46945   -0.00309   -0.41546
 28 O    -2.46945   -0.00309   -0.41546
 29 O     0.00000   -0.00182    2.41367
 30 O     0.00000   -0.01790   -3.02991
 31 Mo   -0.00000    0.21739    0.01888
 32 Mo    0.00000   -0.18435    0.15189
 33 O     2.66194   -0.03820   -0.20221
 34 O    -2.66194   -0.03820   -0.20221
 35 O    -0.00000    0.08329    2.24507
 36 O    -0.00000    0.01255   -0.02244
 37 Mo   -0.00000    0.00545   -0.01963
 38 Mo    0.00000   -0.02307    0.03281
 39 O     0.00570    0.00438   -0.00053
 40 O    -0.00570    0.00438   -0.00053
 41 O    -0.00000    0.05244    0.06919
 42 O    -0.00000    0.04364   -0.06858
 43 Mo   -0.00000    0.07632   -0.09802
 44 Mo    0.00000   -3.63823    4.81528
 45 O     0.12329    0.26757   -0.31658
 46 O    -0.12329    0.26757   -0.31658
 47 O    -0.00000    0.10573   -0.07781
 48 O     0.00000    0.00011    0.83929
 49 Mo    0.00000   -0.03619   -3.08768
 50 Mo    0.00000    0.00053    2.32295
 51 O     2.45871    0.00189   -0.42133
 52 O    -2.45871    0.00189   -0.42133
 53 O     0.00000   -0.01662    2.19889
 54 O    -0.00000    0.01216   -3.00639
 55 Mo    0.00000   -0.00697    0.21507
 56 Mo   -0.00000    0.09993   -1.06545
 57 O     2.54657   -0.04245   -0.23132
 58 O    -2.54657   -0.04245   -0.23132
 59 O     0.00000   -0.15179    2.22029
 60 O     0.00000   -0.01076    0.02061
 61 Mo    0.00000   -0.02524    0.00280
 62 Mo    0.00000    0.00664   -0.01756
 63 O     0.00125    0.00282   -0.01080
 64 O    -0.00125    0.00282   -0.01080
 65 O     0.00000   -0.06825   -0.03623
 66 O     0.00000   -0.02575    0.00788
 67 Mo    0.00000   -0.21260   -0.07375
 68 Mo   -0.00000    0.17560    0.24974
 69 O    -0.16767   -0.23145    0.37438
 70 O     0.16767   -0.23145    0.37438
 71 O    -0.00000    0.10130    0.03188
 72 N     0.00000   -1.25426    6.17917
 73 O    -0.00000    4.28852   -5.10277

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.133001   24.705697    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.354789   25.106939    ( 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  17:55:55  -3.13   +inf  -624.886384    3      1      
iter:   2  17:58:59  -3.37  -2.99  -625.087868    4      1      
iter:   3  18:02:04  -3.78  -2.41  -624.876084    3      1      
iter:   4  18:05:06  -4.22  -3.03  -624.861804    3      1      
iter:   5  18:08:09  -4.76  -3.61  -624.860207    3      1      
iter:   6  18:11:09  -4.04  -3.46  -624.857241    3      1      
iter:   7  18:14:06  -4.61  -3.96  -624.857459    2      1      
iter:   8  18:17:08  -4.97  -3.96  -624.857809    2      1      
iter:   9  18:20:07  -5.10  -4.10  -624.857694    2      1      
iter:  10  18:23:05  -5.19  -4.29  -624.858050    2      1      
iter:  11  18:26:05  -5.74  -4.18  -624.857321    2      1      
iter:  12  18:29:04  -5.96  -3.99  -624.857825    2      1      
iter:  13  18:32:03  -6.09  -4.58  -624.857724    2      1      
iter:  14  18:35:02  -6.62  -4.55  -624.857760    2      1      
iter:  15  18:38:00  -7.20  -4.81  -624.857767    2      1      
iter:  16  18:41:01  -7.20  -4.91  -624.857756    2      1      
iter:  17  18:44:00  -7.24  -5.07  -624.857842    2      1      
iter:  18  18:46:57  -7.43  -4.83  -624.857742    2      1      

Converged after 18 iterations.

Dipole moment: (-59.250940, -28.214112, -1.065512) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +195.359582
Potential:     -404.736320
External:        +0.000000
XC:            -427.278839
Entropy (-ST):   -1.229878
Local:          +12.412774
--------------------------
Free energy:   -625.472681
Extrapolated:  -624.857742

Fermi level: -5.88077

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.80204    0.06950
  0   316     -5.75408    0.04884
  0   317     -5.72711    0.03934
  0   318     -5.69757    0.03067

  1   315     -6.00650    0.34603
  1   316     -5.99381    0.33596
  1   317     -5.98119    0.32528
  1   318     -5.90809    0.25239



Forces in eV/Ang:
  0 O     0.00000   -0.00860    0.78578
  1 Mo   -0.00000    0.05340   -3.10252
  2 Mo    0.00000   -0.00049    2.35737
  3 O     2.46650    0.00176   -0.41798
  4 O    -2.46650    0.00176   -0.41798
  5 O     0.00000   -0.02501    2.50392
  6 O    -0.00000    0.00152   -3.06555
  7 Mo    0.00000   -0.19732   -0.00332
  8 Mo   -0.00000    0.13538    0.29417
  9 O     2.61631    0.07009   -0.21511
 10 O    -2.61631    0.07009   -0.21511
 11 O     0.00000   -0.01295    2.18850
 12 O     0.00000   -0.00694   -0.00153
 13 Mo    0.00000    0.00851    0.01635
 14 Mo    0.00000    0.01433   -0.00427
 15 O    -0.00466    0.00332   -0.00448
 16 O     0.00466    0.00332   -0.00448
 17 O    -0.00000    0.00324   -0.00569
 18 O     0.00000   -0.02005    0.02873
 19 Mo   -0.00000    0.01811    0.15253
 20 Mo   -0.00000    0.49287   -5.29203
 21 O     0.07320   -0.04317    0.04920
 22 O    -0.07320   -0.04317    0.04920
 23 O     0.00000   -0.09201   -0.08530
 24 O    -0.00000    0.00541    0.80088
 25 Mo   -0.00000    0.00583   -3.10301
 26 Mo    0.00000   -0.00102    2.34563
 27 O     2.46946   -0.00311   -0.41600
 28 O    -2.46946   -0.00311   -0.41600
 29 O     0.00000   -0.00177    2.41389
 30 O     0.00000   -0.01799   -3.02872
 31 Mo   -0.00000    0.21746    0.01884
 32 Mo    0.00000   -0.18441    0.15178
 33 O     2.66142   -0.03824   -0.20199
 34 O    -2.66142   -0.03824   -0.20199
 35 O    -0.00000    0.08326    2.24455
 36 O    -0.00000    0.01261   -0.02146
 37 Mo   -0.00000    0.00872   -0.01958
 38 Mo    0.00000   -0.02321    0.03305
 39 O     0.00534    0.00420   -0.00038
 40 O    -0.00534    0.00420   -0.00038
 41 O    -0.00000    0.05114    0.06607
 42 O    -0.00000    0.04366   -0.06852
 43 Mo   -0.00000    0.07362   -0.09752
 44 Mo    0.00000   -3.65403    4.81259
 45 O     0.11871    0.24821   -0.32123
 46 O    -0.11871    0.24821   -0.32123
 47 O    -0.00000    0.10514   -0.07946
 48 O     0.00000    0.00011    0.83995
 49 Mo    0.00000   -0.03621   -3.08740
 50 Mo    0.00000    0.00055    2.32392
 51 O     2.45875    0.00189   -0.42187
 52 O    -2.45875    0.00189   -0.42187
 53 O     0.00000   -0.01665    2.19905
 54 O    -0.00000    0.01226   -3.00520
 55 Mo    0.00000   -0.00689    0.21511
 56 Mo   -0.00000    0.09985   -1.06568
 57 O     2.54604   -0.04245   -0.23109
 58 O    -2.54604   -0.04245   -0.23109
 59 O     0.00000   -0.15174    2.21976
 60 O     0.00000   -0.01088    0.02149
 61 Mo    0.00000   -0.02581    0.00143
 62 Mo    0.00000    0.00687   -0.01734
 63 O     0.00034    0.00269   -0.01075
 64 O    -0.00034    0.00269   -0.01075
 65 O     0.00000   -0.06870   -0.03643
 66 O     0.00000   -0.02498    0.00785
 67 Mo    0.00000   -0.21088   -0.07357
 68 Mo   -0.00000    0.18866    0.25916
 69 O    -0.16820   -0.23083    0.37258
 70 O     0.16820   -0.23083    0.37258
 71 O    -0.00000    0.09932    0.03006
 72 N     0.00000   -1.18268    5.28491
 73 O    -0.00000    4.29184   -5.07824

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.131442   24.717728    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.351597   25.096724    ( 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  19:17:49  -3.04   +inf  -625.009387    3      1      
iter:   2  19:20:52  -3.04  -2.82  -625.679387    4      1      
iter:   3  19:23:54  -3.52  -2.17  -624.970114    3      1      
iter:   4  19:26:54  -4.03  -3.17  -624.961378    3      1      
iter:   5  19:29:52  -4.44  -3.48  -624.958100    3      1      
iter:   6  19:32:53  -3.89  -3.40  -624.954531    3      1      
iter:   7  19:35:53  -4.46  -3.89  -624.954910    2      1      
iter:   8  19:38:52  -4.72  -3.93  -624.955304    2      1      
iter:   9  19:41:51  -5.02  -4.08  -624.954885    3      1      
iter:  10  19:44:51  -5.42  -4.04  -624.955419    3      1      
iter:  11  19:47:51  -5.44  -4.13  -624.955696    3      1      
iter:  12  19:50:49  -5.90  -4.01  -624.954951    2      1      
iter:  13  19:53:49  -5.95  -4.32  -624.955171    2      1      
iter:  14  19:56:49  -6.19  -4.57  -624.955129    2      1      
iter:  15  19:59:48  -6.62  -4.79  -624.955160    2      1      
iter:  16  20:02:47  -6.95  -4.79  -624.955152    2      1      
iter:  17  20:05:45  -7.17  -4.82  -624.955155    2      1      
iter:  18  20:08:44  -7.17  -4.77  -624.955341    2      1      
iter:  19  20:11:40  -7.44  -4.61  -624.955159    2      1      

Converged after 19 iterations.

Dipole moment: (-59.250872, -28.216929, -1.064013) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +193.618173
Potential:     -403.371358
External:        +0.000000
XC:            -427.027538
Entropy (-ST):   -1.229324
Local:          +12.440227
--------------------------
Free energy:   -625.569821
Extrapolated:  -624.955159

Fermi level: -5.87938

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.80065    0.06950
  0   316     -5.75264    0.04882
  0   317     -5.72572    0.03934
  0   318     -5.69622    0.03068

  1   315     -6.00511    0.34603
  1   316     -5.99236    0.33591
  1   317     -5.97983    0.32531
  1   318     -5.90666    0.25235



Forces in eV/Ang:
  0 O     0.00000   -0.00861    0.78583
  1 Mo   -0.00000    0.05337   -3.10251
  2 Mo    0.00000   -0.00047    2.35723
  3 O     2.46631    0.00175   -0.41794
  4 O    -2.46631    0.00175   -0.41794
  5 O     0.00000   -0.02500    2.50404
  6 O    -0.00000    0.00151   -3.06581
  7 Mo    0.00000   -0.19743   -0.00354
  8 Mo   -0.00000    0.13545    0.29406
  9 O     2.61636    0.07014   -0.21496
 10 O    -2.61636    0.07014   -0.21496
 11 O     0.00000   -0.01291    2.18886
 12 O     0.00000   -0.00671   -0.00141
 13 Mo    0.00000    0.00750    0.01641
 14 Mo    0.00000    0.01434   -0.00336
 15 O    -0.00440    0.00351   -0.00411
 16 O     0.00440    0.00351   -0.00411
 17 O     0.00000    0.00114    0.00268
 18 O     0.00000   -0.02042    0.02796
 19 Mo   -0.00000    0.02180    0.15107
 20 Mo   -0.00000    0.41281   -4.39474
 21 O     0.06326   -0.02834    0.05283
 22 O    -0.06326   -0.02834    0.05283
 23 O     0.00000   -0.09101   -0.08650
 24 O    -0.00000    0.00541    0.80091
 25 Mo   -0.00000    0.00584   -3.10301
 26 Mo    0.00000   -0.00103    2.34546
 27 O     2.46926   -0.00310   -0.41596
 28 O    -2.46926   -0.00310   -0.41596
 29 O     0.00000   -0.00177    2.41415
 30 O     0.00000   -0.01803   -3.02892
 31 Mo   -0.00000    0.21757    0.01858
 32 Mo    0.00000   -0.18444    0.15148
 33 O     2.66160   -0.03828   -0.20186
 34 O    -2.66160   -0.03828   -0.20186
 35 O    -0.00000    0.08322    2.24496
 36 O    -0.00000    0.01272   -0.02058
 37 Mo   -0.00000    0.01148   -0.02066
 38 Mo    0.00000   -0.02315    0.03258
 39 O     0.00530    0.00414   -0.00022
 40 O    -0.00530    0.00414   -0.00022
 41 O    -0.00000    0.05056    0.06454
 42 O    -0.00000    0.04375   -0.06754
 43 Mo   -0.00000    0.06891   -0.09819
 44 Mo    0.00000   -3.68005    4.81605
 45 O     0.11845    0.22499   -0.32992
 46 O    -0.11845    0.22499   -0.32992
 47 O    -0.00000    0.10395   -0.07935
 48 O     0.00000    0.00014    0.83999
 49 Mo    0.00000   -0.03620   -3.08740
 50 Mo    0.00000    0.00054    2.32378
 51 O     2.45853    0.00190   -0.42185
 52 O    -2.45853    0.00190   -0.42185
 53 O     0.00000   -0.01665    2.19914
 54 O    -0.00000    0.01228   -3.00551
 55 Mo    0.00000   -0.00687    0.21503
 56 Mo   -0.00000    0.09975   -1.06566
 57 O     2.54618   -0.04248   -0.23095
 58 O    -2.54618   -0.04248   -0.23095
 59 O     0.00000   -0.15174    2.22001
 60 O     0.00000   -0.01100    0.02195
 61 Mo    0.00000   -0.02538    0.00050
 62 Mo    0.00000    0.00694   -0.01761
 63 O     0.00043    0.00246   -0.01064
 64 O    -0.00043    0.00246   -0.01064
 65 O     0.00000   -0.06950   -0.03615
 66 O     0.00000   -0.02391    0.00862
 67 Mo    0.00000   -0.20799   -0.07482
 68 Mo   -0.00000    0.20330    0.26951
 69 O    -0.16904   -0.22920    0.36949
 70 O     0.16904   -0.22920    0.36949
 71 O    -0.00000    0.09867    0.02980
 72 N     0.00000   -1.10840    4.22312
 73 O    -0.00000    4.31694   -5.03924

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.129600   24.732434    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.346315   25.076307    ( 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  20:53:58  -2.79   +inf  -625.130570    3      1      
iter:   2  20:57:00  -3.23  -2.92  -625.392582    3      1      
iter:   3  21:00:02  -3.65  -2.36  -625.105348    3      1      
iter:   4  21:03:00  -3.90  -3.29  -625.100931    3      1      
iter:   5  21:06:01  -4.06  -3.30  -625.093313    3      1      
iter:   6  21:09:02  -4.03  -3.61  -625.092386    3      1      
iter:   7  21:12:04  -4.14  -3.72  -625.092199    2      1      
iter:   8  21:15:05  -4.64  -3.85  -625.093603    3      1      
iter:   9  21:18:06  -5.09  -3.75  -625.091842    2      1      
iter:  10  21:21:07  -5.44  -3.76  -625.092360    2      1      
iter:  11  21:24:06  -5.26  -4.04  -625.092625    3      1      
iter:  12  21:27:05  -5.60  -3.97  -625.092115    3      1      
iter:  13  21:30:05  -5.54  -4.13  -625.092159    2      1      
iter:  14  21:33:04  -6.08  -4.58  -625.091968    2      1      
iter:  15  21:36:04  -6.39  -4.42  -625.092237    2      1      
iter:  16  21:39:04  -6.62  -4.55  -625.092184    2      1      
iter:  17  21:42:02  -6.50  -4.85  -625.092125    2      1      
iter:  18  21:45:01  -7.20  -4.67  -625.092219    2      1      
iter:  19  21:48:01  -7.24  -4.68  -625.092127    2      1      
iter:  20  21:51:01  -7.33  -4.88  -625.092248    2      1      
iter:  21  21:54:00  -7.57  -4.80  -625.092085    2      1      

Converged after 21 iterations.

Dipole moment: (-59.250712, -28.220344, -1.056915) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +191.736887
Potential:     -401.905779
External:        +0.000000
XC:            -426.780883
Entropy (-ST):   -1.228368
Local:          +12.471874
--------------------------
Free energy:   -625.706269
Extrapolated:  -625.092085

Fermi level: -5.87238

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.79349    0.06942
  0   316     -5.74579    0.04888
  0   317     -5.71881    0.03937
  0   318     -5.68927    0.03069

  1   315     -5.99802    0.34596
  1   316     -5.98521    0.33579
  1   317     -5.97277    0.32526
  1   318     -5.89969    0.25238



Forces in eV/Ang:
  0 O     0.00000   -0.00860    0.78549
  1 Mo   -0.00000    0.05332   -3.10154
  2 Mo    0.00000   -0.00043    2.35806
  3 O     2.46688    0.00170   -0.41760
  4 O    -2.46688    0.00170   -0.41760
  5 O     0.00000   -0.02501    2.50432
  6 O    -0.00000    0.00151   -3.06490
  7 Mo    0.00000   -0.19766   -0.00307
  8 Mo   -0.00000    0.13551    0.29430
  9 O     2.61586    0.07025   -0.21495
 10 O    -2.61586    0.07025   -0.21495
 11 O     0.00000   -0.01289    2.18883
 12 O     0.00000   -0.00659   -0.00170
 13 Mo    0.00000    0.00643    0.01487
 14 Mo    0.00000    0.01457   -0.00468
 15 O    -0.00435    0.00377   -0.00463
 16 O     0.00435    0.00377   -0.00463
 17 O     0.00000   -0.00133    0.01174
 18 O     0.00000   -0.02081    0.02557
 19 Mo   -0.00000    0.02868    0.15027
 20 Mo   -0.00000    0.31603   -3.37810
 21 O     0.05003   -0.00902    0.05808
 22 O    -0.05003   -0.00902    0.05808
 23 O     0.00000   -0.08970   -0.08395
 24 O    -0.00000    0.00544    0.80055
 25 Mo   -0.00000    0.00588   -3.10213
 26 Mo    0.00000   -0.00105    2.34628
 27 O     2.46980   -0.00307   -0.41561
 28 O    -2.46980   -0.00307   -0.41561
 29 O     0.00000   -0.00171    2.41457
 30 O     0.00000   -0.01815   -3.02794
 31 Mo   -0.00000    0.21775    0.01889
 32 Mo    0.00000   -0.18443    0.15135
 33 O     2.66123   -0.03834   -0.20175
 34 O    -2.66123   -0.03834   -0.20175
 35 O    -0.00000    0.08320    2.24483
 36 O    -0.00000    0.01281   -0.01993
 37 Mo   -0.00000    0.01498   -0.02357
 38 Mo    0.00000   -0.02286    0.02939
 39 O     0.00517    0.00400   -0.00088
 40 O    -0.00517    0.00400   -0.00088
 41 O    -0.00000    0.04966    0.06221
 42 O    -0.00000    0.04464   -0.06486
 43 Mo   -0.00000    0.06203   -0.09969
 44 Mo    0.00000   -3.73575    4.81893
 45 O     0.12797    0.19119   -0.35068
 46 O    -0.12797    0.19119   -0.35068
 47 O    -0.00000    0.10212   -0.07609
 48 O     0.00000    0.00014    0.83961
 49 Mo    0.00000   -0.03620   -3.08647
 50 Mo    0.00000    0.00052    2.32469
 51 O     2.45904    0.00191   -0.42153
 52 O    -2.45904    0.00191   -0.42153
 53 O     0.00000   -0.01668    2.19936
 54 O    -0.00000    0.01235   -3.00474
 55 Mo    0.00000   -0.00680    0.21561
 56 Mo   -0.00000    0.09958   -1.06538
 57 O     2.54581   -0.04254   -0.23088
 58 O    -2.54581   -0.04254   -0.23088
 59 O     0.00000   -0.15178    2.21975
 60 O     0.00000   -0.01115    0.02182
 61 Mo    0.00000   -0.02439   -0.00185
 62 Mo    0.00000    0.00684   -0.02013
 63 O     0.00053    0.00206   -0.01118
 64 O    -0.00053    0.00206   -0.01118
 65 O     0.00000   -0.07160   -0.03663
 66 O     0.00000   -0.02335    0.01046
 67 Mo    0.00000   -0.20493   -0.07918
 68 Mo   -0.00000    0.22629    0.28517
 69 O    -0.17039   -0.22657    0.36459
 70 O     0.17039   -0.22657    0.36459
 71 O    -0.00000    0.09815    0.03207
 72 N     0.00000   -0.98320    3.21152
 73 O    -0.00000    4.40092   -4.98780

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.130303   24.744669    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.339432   25.048598    ( 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  22:18:49  -2.75   +inf  -625.273527    3      1      
iter:   2  22:21:50  -3.41  -2.97  -625.268299    3      1      
iter:   3  22:24:50  -3.55  -2.76  -625.366997    3      1      
iter:   4  22:27:47  -3.60  -2.58  -625.268609    3      1      
iter:   5  22:30:49  -4.03  -2.82  -625.238074    3      1      
iter:   6  22:33:50  -4.07  -3.59  -625.233655    3      1      
iter:   7  22:36:50  -4.23  -3.62  -625.234494    3      1      
iter:   8  22:39:50  -4.51  -3.87  -625.233980    3      1      
iter:   9  22:42:49  -5.03  -3.90  -625.234490    2      1      
iter:  10  22:45:49  -5.13  -4.13  -625.235243    3      1      
iter:  11  22:48:51  -5.61  -3.81  -625.233757    2      1      
iter:  12  22:51:50  -5.49  -3.70  -625.234016    2      1      
iter:  13  22:54:50  -5.56  -4.30  -625.233928    2      1      
iter:  14  22:57:48  -6.07  -4.54  -625.233980    2      1      
iter:  15  23:00:48  -6.33  -4.58  -625.233994    2      1      
iter:  16  23:03:47  -6.63  -4.77  -625.233948    2      1      
iter:  17  23:06:46  -6.86  -4.62  -625.234263    2      1      
iter:  18  23:09:47  -6.92  -4.37  -625.233967    2      1      
iter:  19  23:12:46  -6.95  -4.87  -625.233989    2      1      
iter:  20  23:15:44  -7.28  -4.91  -625.234034    2      1      
iter:  21  23:18:44  -7.56  -4.96  -625.234022    2      1      

Converged after 21 iterations.

Dipole moment: (-59.250447, -28.221563, -1.043032) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +190.511079
Potential:     -400.962328
External:        +0.000000
XC:            -426.664451
Entropy (-ST):   -1.226699
Local:          +12.495028
--------------------------
Free energy:   -625.847372
Extrapolated:  -625.234022

Fermi level: -5.85937

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.78072    0.06954
  0   316     -5.73250    0.04878
  0   317     -5.70595    0.03942
  0   318     -5.67632    0.03071

  1   315     -5.98509    0.34602
  1   316     -5.97238    0.33594
  1   317     -5.95979    0.32528
  1   318     -5.88656    0.25225



Forces in eV/Ang:
  0 O     0.00000   -0.00859    0.78518
  1 Mo   -0.00000    0.05330   -3.10220
  2 Mo    0.00000   -0.00039    2.35683
  3 O     2.46614    0.00170   -0.41816
  4 O    -2.46614    0.00170   -0.41816
  5 O     0.00000   -0.02496    2.50349
  6 O    -0.00000    0.00151   -3.06600
  7 Mo    0.00000   -0.19797   -0.00380
  8 Mo   -0.00000    0.13555    0.29332
  9 O     2.61606    0.07034   -0.21511
 10 O    -2.61606    0.07034   -0.21511
 11 O     0.00000   -0.01291    2.18984
 12 O     0.00000   -0.00638   -0.00159
 13 Mo    0.00000    0.00606    0.01449
 14 Mo    0.00000    0.01480   -0.00495
 15 O    -0.00392    0.00408   -0.00420
 16 O     0.00392    0.00408   -0.00420
 17 O     0.00000   -0.00393    0.01921
 18 O     0.00000   -0.02096    0.02450
 19 Mo   -0.00000    0.03707    0.14907
 20 Mo   -0.00000    0.24987   -2.65649
 21 O     0.03853    0.00784    0.06424
 22 O    -0.03853    0.00784    0.06424
 23 O     0.00000   -0.08854   -0.07972
 24 O    -0.00000    0.00544    0.80022
 25 Mo   -0.00000    0.00589   -3.10285
 26 Mo    0.00000   -0.00110    2.34503
 27 O     2.46902   -0.00307   -0.41617
 28 O    -2.46902   -0.00307   -0.41617
 29 O     0.00000   -0.00173    2.41394
 30 O     0.00000   -0.01822   -3.02891
 31 Mo   -0.00000    0.21791    0.01778
 32 Mo    0.00000   -0.18437    0.15017
 33 O     2.66164   -0.03841   -0.20187
 34 O    -2.66164   -0.03841   -0.20187
 35 O    -0.00000    0.08326    2.24582
 36 O    -0.00000    0.01285   -0.01872
 37 Mo   -0.00000    0.01760   -0.02577
 38 Mo    0.00000   -0.02256    0.02692
 39 O     0.00523    0.00402   -0.00063
 40 O    -0.00523    0.00402   -0.00063
 41 O    -0.00000    0.04902    0.05897
 42 O    -0.00000    0.04590   -0.06117
 43 Mo   -0.00000    0.05359   -0.10421
 44 Mo    0.00000   -3.82181    4.83695
 45 O     0.14944    0.15678   -0.38041
 46 O    -0.14944    0.15678   -0.38041
 47 O    -0.00000    0.10028   -0.07027
 48 O     0.00000    0.00016    0.83930
 49 Mo    0.00000   -0.03621   -3.08711
 50 Mo    0.00000    0.00052    2.32360
 51 O     2.45827    0.00192   -0.42214
 52 O    -2.45827    0.00192   -0.42214
 53 O     0.00000   -0.01667    2.19843
 54 O    -0.00000    0.01236   -3.00597
 55 Mo    0.00000   -0.00661    0.21490
 56 Mo   -0.00000    0.09933   -1.06602
 57 O     2.54606   -0.04256   -0.23104
 58 O    -2.54606   -0.04256   -0.23104
 59 O     0.00000   -0.15183    2.22047
 60 O     0.00000   -0.01114    0.02199
 61 Mo    0.00000   -0.02345   -0.00238
 62 Mo    0.00000    0.00670   -0.02236
 63 O     0.00121    0.00149   -0.01079
 64 O    -0.00121    0.00149   -0.01079
 65 O     0.00000   -0.07292   -0.03656
 66 O     0.00000   -0.02307    0.01375
 67 Mo    0.00000   -0.20236   -0.08636
 68 Mo   -0.00000    0.24770    0.29910
 69 O    -0.17131   -0.22217    0.36005
 70 O     0.17131   -0.22217    0.36005
 71 O    -0.00000    0.09827    0.03571
 72 N     0.00000   -0.90421    2.48094
 73 O    -0.00000    4.54445   -4.92338

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.134943   24.758475    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.331086   25.015040    ( 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  23:54:51  -2.60   +inf  -625.429087    3      1      
iter:   2  23:57:54  -3.28  -3.01  -625.545707    3      1      
iter:   3  00:00:57  -3.30  -2.54  -625.582022    3      1      
iter:   4  00:04:01  -3.62  -2.44  -625.410263    3      1      
iter:   5  00:07:04  -3.93  -3.02  -625.389923    3      1      
iter:   6  00:10:06  -4.10  -3.53  -625.384579    3      1      
iter:   7  00:13:08  -4.12  -3.60  -625.384789    3      1      
iter:   8  00:16:07  -4.36  -3.83  -625.384576    2      1      
iter:   9  00:19:07  -4.75  -3.94  -625.384938    2      1      
iter:  10  00:22:09  -5.01  -4.00  -625.384006    2      1      
iter:  11  00:25:10  -5.09  -3.90  -625.385858    3      1      
iter:  12  00:28:10  -5.48  -3.69  -625.384384    3      1      
iter:  13  00:31:10  -5.89  -4.28  -625.384087    2      1      
iter:  14  00:34:10  -6.13  -4.40  -625.384246    2      1      
iter:  15  00:37:11  -6.45  -4.50  -625.384159    2      1      
iter:  16  00:40:11  -6.79  -4.57  -625.384212    2      1      
iter:  17  00:43:09  -6.68  -4.67  -625.384675    2      1      
iter:  18  00:46:09  -6.86  -4.23  -625.384182    2      1      
iter:  19  00:49:09  -7.17  -4.61  -625.384204    2      1      
iter:  20  00:52:08  -7.47  -4.95  -625.384244    2      1      

Converged after 20 iterations.

Dipole moment: (-59.250128, -28.218128, -1.024827) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +189.426324
Potential:     -400.134565
External:        +0.000000
XC:            -426.581549
Entropy (-ST):   -1.224887
Local:          +12.517990
--------------------------
Free energy:   -625.996687
Extrapolated:  -625.384244

Fermi level: -5.84182

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.76326    0.06958
  0   316     -5.71498    0.04879
  0   317     -5.68860    0.03948
  0   318     -5.65886    0.03073

  1   315     -5.96748    0.34597
  1   316     -5.95476    0.33588
  1   317     -5.94229    0.32533
  1   318     -5.86904    0.25228



Forces in eV/Ang:
  0 O     0.00000   -0.00858    0.78462
  1 Mo   -0.00000    0.05327   -3.10122
  2 Mo    0.00000   -0.00032    2.35709
  3 O     2.46646    0.00167   -0.41805
  4 O    -2.46646    0.00167   -0.41805
  5 O     0.00000   -0.02495    2.50355
  6 O    -0.00000    0.00153   -3.06596
  7 Mo    0.00000   -0.19830   -0.00388
  8 Mo   -0.00000    0.13565    0.29290
  9 O     2.61598    0.07047   -0.21503
 10 O    -2.61598    0.07047   -0.21503
 11 O     0.00000   -0.01297    2.19057
 12 O     0.00000   -0.00613   -0.00150
 13 Mo    0.00000    0.00587    0.01443
 14 Mo    0.00000    0.01537   -0.00463
 15 O    -0.00379    0.00445   -0.00387
 16 O     0.00379    0.00445   -0.00387
 17 O     0.00000   -0.00664    0.02848
 18 O     0.00000   -0.02130    0.02258
 19 Mo   -0.00000    0.04749    0.14588
 20 Mo   -0.00000    0.17862   -1.91067
 21 O     0.02583    0.02775    0.07186
 22 O    -0.02583    0.02775    0.07186
 23 O     0.00000   -0.08695   -0.07423
 24 O    -0.00000    0.00546    0.79963
 25 Mo   -0.00000    0.00592   -3.10195
 26 Mo    0.00000   -0.00117    2.34522
 27 O     2.46926   -0.00305   -0.41604
 28 O    -2.46926   -0.00305   -0.41604
 29 O     0.00000   -0.00170    2.41423
 30 O     0.00000   -0.01838   -3.02878
 31 Mo   -0.00000    0.21805    0.01728
 32 Mo    0.00000   -0.18439    0.14935
 33 O     2.66175   -0.03849   -0.20174
 34 O    -2.66175   -0.03849   -0.20174
 35 O    -0.00000    0.08327    2.24672
 36 O    -0.00000    0.01310   -0.01740
 37 Mo   -0.00000    0.02083   -0.02661
 38 Mo    0.00000   -0.02233    0.02432
 39 O     0.00489    0.00406   -0.00072
 40 O    -0.00489    0.00406   -0.00072
 41 O    -0.00000    0.04735    0.05399
 42 O    -0.00000    0.04721   -0.05675
 43 Mo   -0.00000    0.04316   -0.11391
 44 Mo    0.00000   -3.90750    4.80660
 45 O     0.17796    0.11266   -0.42175
 46 O    -0.17796    0.11266   -0.42175
 47 O    -0.00000    0.09757   -0.06351
 48 O     0.00000    0.00017    0.83870
 49 Mo    0.00000   -0.03623   -3.08615
 50 Mo    0.00000    0.00052    2.32398
 51 O     2.45852    0.00192   -0.42208
 52 O    -2.45852    0.00192   -0.42208
 53 O     0.00000   -0.01668    2.19839
 54 O    -0.00000    0.01246   -3.00616
 55 Mo    0.00000   -0.00641    0.21496
 56 Mo   -0.00000    0.09908   -1.06620
 57 O     2.54604   -0.04262   -0.23094
 58 O    -2.54604   -0.04262   -0.23094
 59 O     0.00000   -0.15184    2.22097
 60 O     0.00000   -0.01121    0.02226
 61 Mo    0.00000   -0.02227   -0.00251
 62 Mo    0.00000    0.00653   -0.02461
 63 O     0.00157    0.00073   -0.01099
 64 O    -0.00157    0.00073   -0.01099
 65 O     0.00000   -0.07372   -0.03621
 66 O     0.00000   -0.02226    0.01743
 67 Mo    0.00000   -0.19983   -0.09837
 68 Mo   -0.00000    0.26960    0.31767
 69 O    -0.17325   -0.21732    0.35314
 70 O     0.17325   -0.21732    0.35314
 71 O    -0.00000    0.09884    0.04007
 72 N     0.00000   -0.91920    1.67117
 73 O    -0.00000    4.69009   -4.75481

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.142237   24.768452    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.323593   24.984171    ( 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  01:19:33  -2.69   +inf  -625.545376    3      1      
iter:   2  01:22:37  -3.30  -2.99  -625.704861    4      1      
iter:   3  01:25:41  -3.34  -2.48  -625.653362    3      1      
iter:   4  01:28:45  -3.66  -2.49  -625.526972    3      1      
iter:   5  01:31:48  -3.98  -3.02  -625.505652    3      1      
iter:   6  01:34:50  -4.26  -3.54  -625.501412    2      1      
iter:   7  01:37:51  -4.36  -3.70  -625.501305    3      1      
iter:   8  01:40:52  -4.56  -3.87  -625.500981    2      1      
iter:   9  01:43:49  -4.85  -4.02  -625.500970    2      1      
iter:  10  01:46:50  -5.08  -4.12  -625.502224    3      1      
iter:  11  01:49:52  -5.42  -3.74  -625.500459    2      1      
iter:  12  01:52:53  -5.60  -3.90  -625.500887    2      1      
iter:  13  01:55:53  -5.71  -4.34  -625.500657    2      1      
iter:  14  01:58:51  -6.11  -4.48  -625.500697    2      1      
iter:  15  02:01:51  -6.48  -4.38  -625.500679    2      1      
iter:  16  02:04:50  -6.64  -4.66  -625.500599    2      1      
iter:  17  02:07:50  -6.67  -4.53  -625.500819    2      1      
iter:  18  02:10:48  -6.86  -4.53  -625.500683    2      1      
iter:  19  02:13:47  -7.04  -4.79  -625.500715    2      1      
iter:  20  02:16:47  -7.12  -4.91  -625.500770    2      1      
iter:  21  02:19:47  -7.45  -4.65  -625.500702    2      1      

Converged after 21 iterations.

Dipole moment: (-59.249812, -28.211517, -1.006323) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +189.019473
Potential:     -399.838538
External:        +0.000000
XC:            -426.599650
Entropy (-ST):   -1.223162
Local:          +12.529594
--------------------------
Free energy:   -626.112283
Extrapolated:  -625.500702

Fermi level: -5.82398

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.74552    0.06963
  0   316     -5.69718    0.04880
  0   317     -5.67096    0.03955
  0   318     -5.64110    0.03075

  1   315     -5.94957    0.34592
  1   316     -5.93685    0.33583
  1   317     -5.92455    0.32541
  1   318     -5.85123    0.25232



Forces in eV/Ang:
  0 O     0.00000   -0.00857    0.78367
  1 Mo   -0.00000    0.05325   -3.10057
  2 Mo    0.00000   -0.00026    2.35681
  3 O     2.46665    0.00164   -0.41826
  4 O    -2.46665    0.00164   -0.41826
  5 O     0.00000   -0.02494    2.50369
  6 O    -0.00000    0.00157   -3.06598
  7 Mo    0.00000   -0.19847   -0.00404
  8 Mo   -0.00000    0.13574    0.29240
  9 O     2.61603    0.07059   -0.21498
 10 O    -2.61603    0.07059   -0.21498
 11 O     0.00000   -0.01301    2.19140
 12 O     0.00000   -0.00597   -0.00152
 13 Mo    0.00000    0.00624    0.01436
 14 Mo    0.00000    0.01608   -0.00472
 15 O    -0.00363    0.00492   -0.00328
 16 O     0.00363    0.00492   -0.00328
 17 O     0.00000   -0.00859    0.03452
 18 O     0.00000   -0.02144    0.02182
 19 Mo   -0.00000    0.05765    0.14513
 20 Mo   -0.00000    0.12882   -1.45963
 21 O     0.01573    0.04263    0.08353
 22 O    -0.01573    0.04263    0.08353
 23 O     0.00000   -0.08869   -0.06848
 24 O    -0.00000    0.00547    0.79864
 25 Mo   -0.00000    0.00593   -3.10138
 26 Mo    0.00000   -0.00122    2.34490
 27 O     2.46940   -0.00305   -0.41625
 28 O    -2.46940   -0.00305   -0.41625
 29 O     0.00000   -0.00168    2.41461
 30 O     0.00000   -0.01850   -3.02869
 31 Mo   -0.00000    0.21803    0.01676
 32 Mo    0.00000   -0.18442    0.14844
 33 O     2.66195   -0.03856   -0.20162
 34 O    -2.66195   -0.03856   -0.20162
 35 O    -0.00000    0.08338    2.24772
 36 O    -0.00000    0.01327   -0.01628
 37 Mo   -0.00000    0.02311   -0.02607
 38 Mo    0.00000   -0.02205    0.02246
 39 O     0.00441    0.00395   -0.00049
 40 O    -0.00441    0.00395   -0.00049
 41 O    -0.00000    0.04549    0.05008
 42 O    -0.00000    0.04904   -0.05262
 43 Mo   -0.00000    0.03287   -0.12699
 44 Mo    0.00000   -3.97925    4.76782
 45 O     0.21131    0.07495   -0.47131
 46 O    -0.21131    0.07495   -0.47131
 47 O    -0.00000    0.09588   -0.05859
 48 O     0.00000    0.00018    0.83770
 49 Mo    0.00000   -0.03623   -3.08551
 50 Mo    0.00000    0.00053    2.32385
 51 O     2.45867    0.00194   -0.42233
 52 O    -2.45867    0.00194   -0.42233
 53 O     0.00000   -0.01668    2.19853
 54 O    -0.00000    0.01254   -3.00640
 55 Mo    0.00000   -0.00622    0.21490
 56 Mo   -0.00000    0.09884   -1.06662
 57 O     2.54612   -0.04265   -0.23084
 58 O    -2.54612   -0.04265   -0.23084
 59 O     0.00000   -0.15198    2.22171
 60 O     0.00000   -0.01113    0.02295
 61 Mo    0.00000   -0.02128   -0.00133
 62 Mo    0.00000    0.00607   -0.02659
 63 O     0.00159    0.00014   -0.01071
 64 O    -0.00159    0.00014   -0.01071
 65 O     0.00000   -0.07453   -0.03708
 66 O     0.00000   -0.02207    0.02090
 67 Mo    0.00000   -0.19855   -0.11221
 68 Mo   -0.00000    0.28681    0.33559
 69 O    -0.17610   -0.21246    0.34582
 70 O     0.17610   -0.21246    0.34582
 71 O    -0.00000    0.10122    0.04455
 72 N     0.00000   -0.91561    1.18043
 73 O    -0.00000    4.79082   -4.64687

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.152756   24.777956    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.317131   24.954156    ( 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  02:39:26  -2.68   +inf  -625.641444    3      1      
iter:   2  02:42:30  -3.40  -3.10  -625.690636    4      1      
iter:   3  02:45:33  -3.35  -2.67  -625.809847    3      1      
iter:   4  02:48:36  -3.60  -2.43  -625.624537    3      1      
iter:   5  02:51:37  -3.94  -3.07  -625.607947    3      1      
iter:   6  02:54:37  -4.31  -3.56  -625.604314    2      1      
iter:   7  02:57:35  -4.33  -3.74  -625.604111    3      1      
iter:   8  03:00:36  -4.59  -3.90  -625.603816    2      1      
iter:   9  03:03:37  -4.91  -4.03  -625.603892    2      1      
iter:  10  03:06:36  -5.04  -4.15  -625.605273    3      1      
iter:  11  03:09:34  -5.51  -3.72  -625.603431    2      1      
iter:  12  03:12:33  -5.62  -3.94  -625.603807    2      1      
iter:  13  03:15:32  -5.75  -4.35  -625.603663    2      1      
iter:  14  03:18:31  -6.15  -4.39  -625.603621    2      1      
iter:  15  03:21:29  -6.51  -4.45  -625.603658    2      1      
iter:  16  03:24:28  -6.58  -4.69  -625.603574    2      1      
iter:  17  03:27:27  -6.73  -4.55  -625.603850    2      1      
iter:  18  03:30:26  -6.95  -4.44  -625.603686    2      1      
iter:  19  03:33:27  -6.98  -4.93  -625.603677    2      1      
iter:  20  03:36:26  -7.34  -5.12  -625.603718    2      1      
iter:  21  03:39:22  -7.57  -4.81  -625.603678    2      1      

Converged after 21 iterations.

Dipole moment: (-59.249495, -28.201420, -0.986928) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +188.751983
Potential:     -399.647820
External:        +0.000000
XC:            -426.640876
Entropy (-ST):   -1.221461
Local:          +12.543766
--------------------------
Free energy:   -626.214408
Extrapolated:  -625.603678

Fermi level: -5.80551

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.72717    0.06969
  0   316     -5.67857    0.04875
  0   317     -5.65268    0.03961
  0   318     -5.62265    0.03076

  1   315     -5.93105    0.34588
  1   316     -5.91862    0.33601
  1   317     -5.90597    0.32531
  1   318     -5.83267    0.25221



Forces in eV/Ang:
  0 O     0.00000   -0.00857    0.78314
  1 Mo   -0.00000    0.05318   -3.10000
  2 Mo    0.00000   -0.00019    2.35683
  3 O     2.46663    0.00161   -0.41828
  4 O    -2.46663    0.00161   -0.41828
  5 O     0.00000   -0.02493    2.50355
  6 O    -0.00000    0.00160   -3.06581
  7 Mo    0.00000   -0.19884   -0.00415
  8 Mo   -0.00000    0.13582    0.29209
  9 O     2.61574    0.07071   -0.21493
 10 O    -2.61574    0.07071   -0.21493
 11 O     0.00000   -0.01305    2.19207
 12 O     0.00000   -0.00574   -0.00173
 13 Mo    0.00000    0.00655    0.01320
 14 Mo   -0.00000    0.01655   -0.00599
 15 O    -0.00349    0.00526   -0.00341
 16 O     0.00349    0.00526   -0.00341
 17 O     0.00000   -0.01059    0.03977
 18 O     0.00000   -0.02171    0.01981
 19 Mo   -0.00000    0.06686    0.14289
 20 Mo   -0.00000    0.10602   -1.06241
 21 O     0.00647    0.05737    0.09227
 22 O    -0.00647    0.05737    0.09227
 23 O     0.00000   -0.08784   -0.06150
 24 O    -0.00000    0.00548    0.79808
 25 Mo   -0.00000    0.00598   -3.10090
 26 Mo    0.00000   -0.00128    2.34488
 27 O     2.46931   -0.00303   -0.41625
 28 O    -2.46931   -0.00303   -0.41625
 29 O     0.00000   -0.00166    2.41467
 30 O     0.00000   -0.01858   -3.02838
 31 Mo   -0.00000    0.21821    0.01624
 32 Mo    0.00000   -0.18437    0.14771
 33 O     2.66182   -0.03863   -0.20149
 34 O    -2.66182   -0.03863   -0.20149
 35 O    -0.00000    0.08347    2.24836
 36 O    -0.00000    0.01367   -0.01541
 37 Mo   -0.00000    0.02542   -0.02810
 38 Mo    0.00000   -0.02170    0.01837
 39 O     0.00429    0.00395   -0.00084
 40 O    -0.00429    0.00395   -0.00084
 41 O    -0.00000    0.04380    0.04339
 42 O    -0.00000    0.05059   -0.04802
 43 Mo   -0.00000    0.02373   -0.13556
 44 Mo    0.00000   -4.03691    4.69227
 45 O     0.24157    0.03619   -0.51039
 46 O    -0.24157    0.03619   -0.51039
 47 O    -0.00000    0.09281   -0.05030
 48 O     0.00000    0.00018    0.83713
 49 Mo    0.00000   -0.03622   -3.08493
 50 Mo    0.00000    0.00052    2.32401
 51 O     2.45858    0.00195   -0.42239
 52 O    -2.45858    0.00195   -0.42239
 53 O     0.00000   -0.01669    2.19835
 54 O    -0.00000    0.01258   -3.00641
 55 Mo    0.00000   -0.00602    0.21488
 56 Mo   -0.00000    0.09858   -1.06687
 57 O     2.54586   -0.04269   -0.23076
 58 O    -2.54586   -0.04269   -0.23076
 59 O     0.00000   -0.15205    2.22207
 60 O     0.00000   -0.01119    0.02297
 61 Mo    0.00000   -0.02049   -0.00144
 62 Mo    0.00000    0.00577   -0.03007
 63 O     0.00222   -0.00046   -0.01107
 64 O    -0.00222   -0.00046   -0.01107
 65 O     0.00000   -0.07378   -0.03715
 66 O     0.00000   -0.02166    0.02464
 67 Mo    0.00000   -0.19665   -0.12397
 68 Mo   -0.00000    0.30020    0.35187
 69 O    -0.17685   -0.20717    0.34027
 70 O     0.17685   -0.20717    0.34027
 71 O    -0.00000    0.10219    0.04945
 72 N     0.00000   -1.00916    0.67750
 73 O    -0.00000    4.94275   -4.39811

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.165214   24.785167    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.312400   24.927619    ( 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  03:59:30  -2.76   +inf  -625.738241    3      1      
iter:   2  04:02:36  -3.16  -2.86  -626.169425    3      1      
iter:   3  04:05:40  -3.36  -2.29  -625.736371    3      1      
iter:   4  04:08:42  -3.70  -2.72  -625.708800    3      1      
iter:   5  04:11:44  -4.06  -3.05  -625.690090    3      1      
iter:   6  04:14:47  -4.33  -3.61  -625.686751    3      1      
iter:   7  04:17:49  -4.57  -3.72  -625.686833    3      1      
iter:   8  04:20:48  -4.72  -3.90  -625.686542    2      1      
iter:   9  04:23:48  -4.93  -4.07  -625.686595    2      1      
iter:  10  04:26:50  -5.20  -4.17  -625.686551    2      1      
iter:  11  04:29:52  -5.33  -4.19  -625.685719    2      1      
iter:  12  04:32:53  -5.67  -3.71  -625.686413    2      1      
iter:  13  04:35:54  -6.20  -4.34  -625.686223    2      1      
iter:  14  04:38:53  -6.30  -4.60  -625.686240    2      1      
iter:  15  04:41:52  -6.65  -4.68  -625.686190    2      1      
iter:  16  04:44:54  -6.78  -4.67  -625.686195    2      1      
iter:  17  04:47:54  -6.90  -4.60  -625.686270    2      1      
iter:  18  04:50:52  -7.19  -4.91  -625.686156    2      1      
iter:  19  04:53:52  -7.36  -4.74  -625.686257    2      1      
iter:  20  04:56:48  -7.50  -5.13  -625.686245    2      1      

Converged after 20 iterations.

Dipole moment: (-59.249206, -28.189453, -0.969033) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +188.834585
Potential:     -399.734666
External:        +0.000000
XC:            -426.728776
Entropy (-ST):   -1.219951
Local:          +12.552588
--------------------------
Free energy:   -626.296220
Extrapolated:  -625.686245

Fermi level: -5.78826

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.71003    0.06974
  0   316     -5.66130    0.04874
  0   317     -5.63560    0.03966
  0   318     -5.60543    0.03076

  1   315     -5.91370    0.34580
  1   316     -5.90145    0.33608
  1   317     -5.88871    0.32530
  1   318     -5.81541    0.25220



Forces in eV/Ang:
  0 O     0.00000   -0.00856    0.78269
  1 Mo   -0.00000    0.05315   -3.09902
  2 Mo    0.00000   -0.00013    2.35718
  3 O     2.46671    0.00159   -0.41822
  4 O    -2.46671    0.00159   -0.41822
  5 O     0.00000   -0.02493    2.50344
  6 O    -0.00000    0.00164   -3.06601
  7 Mo    0.00000   -0.19908   -0.00465
  8 Mo   -0.00000    0.13588    0.29152
  9 O     2.61561    0.07081   -0.21514
 10 O    -2.61561    0.07081   -0.21514
 11 O     0.00000   -0.01311    2.19233
 12 O     0.00000   -0.00562   -0.00238
 13 Mo    0.00000    0.00712    0.01261
 14 Mo   -0.00000    0.01721   -0.00659
 15 O    -0.00331    0.00555   -0.00334
 16 O     0.00331    0.00555   -0.00334
 17 O     0.00000   -0.01222    0.04396
 18 O     0.00000   -0.02190    0.01805
 19 Mo   -0.00000    0.07515    0.14083
 20 Mo   -0.00000    0.09136   -0.80617
 21 O    -0.00074    0.06868    0.10233
 22 O     0.00074    0.06868    0.10233
 23 O     0.00000   -0.08802   -0.05478
 24 O    -0.00000    0.00549    0.79760
 25 Mo   -0.00000    0.00600   -3.09998
 26 Mo    0.00000   -0.00133    2.34515
 27 O     2.46934   -0.00302   -0.41618
 28 O    -2.46934   -0.00302   -0.41618
 29 O     0.00000   -0.00165    2.41475
 30 O     0.00000   -0.01867   -3.02843
 31 Mo   -0.00000    0.21828    0.01536
 32 Mo    0.00000   -0.18436    0.14669
 33 O     2.66182   -0.03868   -0.20166
 34 O    -2.66182   -0.03868   -0.20166
 35 O    -0.00000    0.08356    2.24859
 36 O    -0.00000    0.01398   -0.01507
 37 Mo   -0.00000    0.02745   -0.02833
 38 Mo    0.00000   -0.02144    0.01569
 39 O     0.00390    0.00395   -0.00111
 40 O    -0.00390    0.00395   -0.00111
 41 O    -0.00000    0.04174    0.03708
 42 O    -0.00000    0.05212   -0.04438
 43 Mo   -0.00000    0.01531   -0.14671
 44 Mo    0.00000   -4.07313    4.60392
 45 O     0.27048    0.00166   -0.55091
 46 O    -0.27048    0.00166   -0.55091
 47 O    -0.00000    0.09039   -0.04360
 48 O     0.00000    0.00019    0.83666
 49 Mo    0.00000   -0.03621   -3.08396
 50 Mo    0.00000    0.00052    2.32443
 51 O     2.45862    0.00197   -0.42238
 52 O    -2.45862    0.00197   -0.42238
 53 O     0.00000   -0.01668    2.19821
 54 O    -0.00000    0.01264   -3.00676
 55 Mo    0.00000   -0.00585    0.21444
 56 Mo   -0.00000    0.09840   -1.06748
 57 O     2.54573   -0.04272   -0.23094
 58 O    -2.54573   -0.04272   -0.23094
 59 O     0.00000   -0.15214    2.22208
 60 O     0.00000   -0.01107    0.02290
 61 Mo    0.00000   -0.02001   -0.00057
 62 Mo    0.00000    0.00535   -0.03248
 63 O     0.00250   -0.00095   -0.01145
 64 O    -0.00250   -0.00095   -0.01145
 65 O     0.00000   -0.07244   -0.03773
 66 O     0.00000   -0.02127    0.02746
 67 Mo    0.00000   -0.19566   -0.13586
 68 Mo   -0.00000    0.30974    0.36775
 69 O    -0.17768   -0.20186    0.33498
 70 O     0.17768   -0.20186    0.33498
 71 O    -0.00000    0.10379    0.05404
 72 N     0.00000   -1.03972    0.43242
 73 O    -0.00000    5.06362   -4.21474

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.180663   24.793017    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.309694   24.902493    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:21:29  -2.76   +inf  -625.809623    3      1      
iter:   2  05:24:32  -3.18  -2.88  -626.205286    3      1      
iter:   3  05:27:35  -3.40  -2.31  -625.800656    3      1      
iter:   4  05:30:37  -3.73  -2.77  -625.782244    3      1      
iter:   5  05:33:42  -4.05  -3.07  -625.764922    3      1      
iter:   6  05:36:44  -4.32  -3.64  -625.761814    2      1      
iter:   7  05:39:47  -4.51  -3.71  -625.762028    3      1      
iter:   8  05:42:48  -4.72  -3.90  -625.761715    2      1      
iter:   9  05:45:47  -4.94  -4.08  -625.761894    2      1      
iter:  10  05:48:46  -5.11  -4.14  -625.761181    2      1      
iter:  11  05:51:47  -5.38  -4.01  -625.762635    3      1      
iter:  12  05:54:48  -5.65  -3.80  -625.761538    2      1      
iter:  13  05:57:48  -6.09  -4.45  -625.761429    2      1      
iter:  14  06:00:47  -6.34  -4.57  -625.761509    2      1      
iter:  15  06:03:47  -6.58  -4.54  -625.761431    2      1      
iter:  16  06:06:47  -6.87  -4.70  -625.761490    2      1      
iter:  17  06:09:49  -6.85  -4.80  -625.761399    2      1      
iter:  18  06:12:47  -7.02  -4.62  -625.761648    2      1      
iter:  19  06:15:45  -7.24  -4.53  -625.761440    2      1      
iter:  20  06:18:43  -7.67  -5.00  -625.761498    2      1      

Converged after 20 iterations.

Dipole moment: (-59.248886, -28.175669, -0.951808) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +188.917814
Potential:     -399.821552
External:        +0.000000
XC:            -426.811067
Entropy (-ST):   -1.218424
Local:          +12.562520
--------------------------
Free energy:   -626.370710
Extrapolated:  -625.761498

Fermi level: -5.77172

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.69365    0.06981
  0   316     -5.64475    0.04874
  0   317     -5.61920    0.03971
  0   318     -5.58892    0.03077

  1   315     -5.89705    0.34572
  1   316     -5.88499    0.33615
  1   317     -5.87226    0.32538
  1   318     -5.79892    0.25225



Forces in eV/Ang:
  0 O     0.00000   -0.00854    0.78203
  1 Mo   -0.00000    0.05313   -3.09878
  2 Mo    0.00000   -0.00007    2.35700
  3 O     2.46686    0.00156   -0.41836
  4 O    -2.46686    0.00156   -0.41836
  5 O     0.00000   -0.02492    2.50340
  6 O    -0.00000    0.00169   -3.06609
  7 Mo    0.00000   -0.19929   -0.00441
  8 Mo   -0.00000    0.13595    0.29162
  9 O     2.61568    0.07088   -0.21480
 10 O    -2.61568    0.07088   -0.21480
 11 O     0.00000   -0.01316    2.19353
 12 O     0.00000   -0.00541   -0.00229
 13 Mo    0.00000    0.00760    0.01257
 14 Mo   -0.00000    0.01775   -0.00685
 15 O    -0.00337    0.00578   -0.00289
 16 O     0.00337    0.00578   -0.00289
 17 O     0.00000   -0.01368    0.04876
 18 O     0.00000   -0.02181    0.01727
 19 Mo   -0.00000    0.08295    0.13899
 20 Mo   -0.00000    0.08882   -0.55129
 21 O    -0.00761    0.08012    0.11331
 22 O     0.00761    0.08012    0.11331
 23 O     0.00000   -0.08786   -0.04946
 24 O    -0.00000    0.00549    0.79691
 25 Mo   -0.00000    0.00604   -3.09980
 26 Mo    0.00000   -0.00137    2.34489
 27 O     2.46942   -0.00301   -0.41630
 28 O    -2.46942   -0.00301   -0.41630
 29 O     0.00000   -0.00166    2.41488
 30 O     0.00000   -0.01877   -3.02838
 31 Mo   -0.00000    0.21833    0.01522
 32 Mo    0.00000   -0.18438    0.14634
 33 O     2.66207   -0.03871   -0.20130
 34 O    -2.66207   -0.03871   -0.20130
 35 O    -0.00000    0.08362    2.24978
 36 O    -0.00000    0.01444   -0.01395
 37 Mo   -0.00000    0.02981   -0.02806
 38 Mo    0.00000   -0.02142    0.01371
 39 O     0.00349    0.00403   -0.00102
 40 O    -0.00349    0.00403   -0.00102
 41 O    -0.00000    0.03940    0.02957
 42 O    -0.00000    0.05325   -0.04060
 43 Mo   -0.00000    0.00637   -0.15701
 44 Mo    0.00000   -4.09785    4.51443
 45 O     0.29585   -0.03293   -0.58926
 46 O    -0.29585   -0.03293   -0.58926
 47 O    -0.00000    0.08819   -0.03730
 48 O     0.00000    0.00020    0.83598
 49 Mo    0.00000   -0.03623   -3.08371
 50 Mo    0.00000    0.00050    2.32432
 51 O     2.45870    0.00198   -0.42255
 52 O    -2.45870    0.00198   -0.42255
 53 O     0.00000   -0.01667    2.19816
 54 O    -0.00000    0.01271   -3.00700
 55 Mo    0.00000   -0.00569    0.21473
 56 Mo   -0.00000    0.09821   -1.06749
 57 O     2.54580   -0.04273   -0.23056
 58 O    -2.54580   -0.04273   -0.23056
 59 O     0.00000   -0.15219    2.22306
 60 O     0.00000   -0.01101    0.02365
 61 Mo    0.00000   -0.01985    0.00082
 62 Mo    0.00000    0.00518   -0.03428
 63 O     0.00251   -0.00140   -0.01133
 64 O    -0.00251   -0.00140   -0.01133
 65 O     0.00000   -0.06965   -0.03777
 66 O     0.00000   -0.02075    0.03051
 67 Mo    0.00000   -0.19417   -0.14595
 68 Mo   -0.00000    0.31713    0.38178
 69 O    -0.17670   -0.19537    0.32991
 70 O     0.17670   -0.19537    0.32991
 71 O    -0.00000    0.10479    0.05786
 72 N     0.00000   -1.06900    0.08676
 73 O    -0.00000    5.18516   -4.03029

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.199711   24.799815    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.308918   24.877973    ( 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  06:44:46  -2.74   +inf  -625.878486    3      1      
iter:   2  06:47:50  -3.20  -2.91  -626.224828    3      1      
iter:   3  06:50:54  -3.42  -2.34  -625.871850    3      1      
iter:   4  06:53:55  -3.69  -2.78  -625.851961    3      1      
iter:   5  06:56:54  -4.01  -3.08  -625.835920    3      1      
iter:   6  06:59:54  -4.34  -3.61  -625.832930    2      1      
iter:   7  07:02:57  -4.54  -3.73  -625.832996    3      1      
iter:   8  07:05:57  -4.70  -3.89  -625.832504    2      1      
iter:   9  07:08:56  -4.92  -4.04  -625.832845    2      1      
iter:  10  07:11:56  -5.06  -4.10  -625.832012    2      1      
iter:  11  07:14:56  -5.28  -3.67  -625.833000    3      1      
iter:  12  07:17:56  -5.72  -3.97  -625.832624    2      1      
iter:  13  07:20:56  -6.03  -4.29  -625.832434    2      1      
iter:  14  07:23:55  -6.31  -4.42  -625.832397    2      1      
iter:  15  07:26:55  -6.48  -4.59  -625.832327    2      1      
iter:  16  07:29:54  -6.76  -4.63  -625.832619    2      1      
iter:  17  07:32:52  -6.81  -4.38  -625.832267    2      1      
iter:  18  07:35:49  -7.04  -4.47  -625.832430    2      1      
iter:  19  07:38:49  -7.29  -4.84  -625.832430    2      1      
iter:  20  07:41:49  -7.27  -4.93  -625.832429    2      1      
iter:  21  07:44:47  -7.61  -4.90  -625.832419    2      1      

Converged after 21 iterations.

Dipole moment: (-59.248606, -28.159319, -0.933528) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +189.249967
Potential:     -400.109758
External:        +0.000000
XC:            -426.933255
Entropy (-ST):   -1.216903
Local:          +12.569078
--------------------------
Free energy:   -626.440871
Extrapolated:  -625.832419

Fermi level: -5.75424

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.67630    0.06987
  0   316     -5.62715    0.04869
  0   317     -5.60186    0.03975
  0   318     -5.57140    0.03076

  1   315     -5.87946    0.34563
  1   316     -5.86783    0.33641
  1   317     -5.85465    0.32527
  1   318     -5.78135    0.25216



Forces in eV/Ang:
  0 O     0.00000   -0.00853    0.78136
  1 Mo   -0.00000    0.05308   -3.09782
  2 Mo    0.00000   -0.00002    2.35704
  3 O     2.46686    0.00153   -0.41841
  4 O    -2.46686    0.00153   -0.41841
  5 O     0.00000   -0.02493    2.50344
  6 O    -0.00000    0.00172   -3.06582
  7 Mo    0.00000   -0.19946   -0.00489
  8 Mo   -0.00000    0.13605    0.29119
  9 O     2.61541    0.07098   -0.21497
 10 O    -2.61541    0.07098   -0.21497
 11 O     0.00000   -0.01321    2.19384
 12 O     0.00000   -0.00519   -0.00298
 13 Mo    0.00000    0.00830    0.01141
 14 Mo   -0.00000    0.01834   -0.00779
 15 O    -0.00320    0.00614   -0.00293
 16 O     0.00320    0.00614   -0.00293
 17 O     0.00000   -0.01488    0.05229
 18 O     0.00000   -0.02177    0.01616
 19 Mo   -0.00000    0.09075    0.13620
 20 Mo   -0.00000    0.09157   -0.35526
 21 O    -0.01354    0.09066    0.12628
 22 O     0.01354    0.09066    0.12628
 23 O     0.00000   -0.08814   -0.04344
 24 O    -0.00000    0.00550    0.79620
 25 Mo   -0.00000    0.00608   -3.09891
 26 Mo    0.00000   -0.00141    2.34488
 27 O     2.46938   -0.00302   -0.41634
 28 O    -2.46938   -0.00302   -0.41634
 29 O     0.00000   -0.00166    2.41511
 30 O     0.00000   -0.01882   -3.02794
 31 Mo   -0.00000    0.21835    0.01440
 32 Mo    0.00000   -0.18438    0.14539
 33 O     2.66193   -0.03877   -0.20139
 34 O    -2.66193   -0.03877   -0.20139
 35 O    -0.00000    0.08380    2.25018
 36 O    -0.00000    0.01485   -0.01366
 37 Mo   -0.00000    0.03184   -0.02943
 38 Mo    0.00000   -0.02095    0.01031
 39 O     0.00330    0.00394   -0.00123
 40 O    -0.00330    0.00394   -0.00123
 41 O    -0.00000    0.03685    0.02208
 42 O    -0.00000    0.05429   -0.03602
 43 Mo    0.00000   -0.00217   -0.16888
 44 Mo    0.00000   -4.09609    4.38583
 45 O     0.31972   -0.06850   -0.62838
 46 O    -0.31972   -0.06850   -0.62838
 47 O    -0.00000    0.08520   -0.03103
 48 O     0.00000    0.00021    0.83525
 49 Mo    0.00000   -0.03622   -3.08274
 50 Mo    0.00000    0.00050    2.32444
 51 O     2.45865    0.00200   -0.42263
 52 O    -2.45865    0.00200   -0.42263
 53 O     0.00000   -0.01667    2.19824
 54 O    -0.00000    0.01274   -3.00687
 55 Mo    0.00000   -0.00556    0.21441
 56 Mo   -0.00000    0.09801   -1.06816
 57 O     2.54549   -0.04274   -0.23070
 58 O    -2.54549   -0.04274   -0.23070
 59 O     0.00000   -0.15233    2.22318
 60 O     0.00000   -0.01085    0.02373
 61 Mo    0.00000   -0.01984    0.00198
 62 Mo    0.00000    0.00454   -0.03691
 63 O     0.00275   -0.00181   -0.01165
 64 O    -0.00275   -0.00181   -0.01165
 65 O     0.00000   -0.06670   -0.03891
 66 O     0.00000   -0.02023    0.03353
 67 Mo    0.00000   -0.19267   -0.15835
 68 Mo   -0.00000    0.32111    0.39883
 69 O    -0.17602   -0.18859    0.32452
 70 O     0.17602   -0.18859    0.32452
 71 O    -0.00000    0.10654    0.06188
 72 N     0.00000   -1.10069   -0.11256
 73 O    -0.00000    5.27033   -3.79628

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo OO             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.222019   24.806890    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.310438   24.854527    ( 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  08:08:12  -2.72   +inf  -625.965815    3      1      
iter:   2  08:11:17  -2.97  -2.76  -626.725120    3      1      
iter:   3  08:14:20  -3.29  -2.17  -625.920865    3      1      
iter:   4  08:17:23  -3.67  -2.92  -625.913602    3      1      
iter:   5  08:20:25  -3.97  -3.13  -625.900135    3      1      
iter:   6  08:23:26  -4.34  -3.61  -625.898309    3      1      
iter:   7  08:26:26  -4.47  -3.77  -625.898308    3      1      
iter:   8  08:29:27  -4.69  -3.87  -625.897709    2      1      
iter:   9  08:32:28  -4.91  -3.96  -625.899252    2      1      
iter:  10  08:35:28  -5.14  -3.72  -625.897669    3      1      
iter:  11  08:38:28  -5.31  -3.90  -625.897955    3      1      
iter:  12  08:41:29  -5.62  -4.10  -625.897791    2      1      
iter:  13  08:44:29  -5.88  -4.39  -625.897695    2      1      
iter:  14  08:47:27  -6.12  -4.43  -625.897634    2      1      
iter:  15  08:50:26  -6.39  -4.58  -625.897450    2      1      
iter:  16  08:53:23  -6.71  -4.36  -625.897885    2      1      
iter:  17  08:56:22  -6.88  -4.35  -625.897694    2      1      
iter:  18  08:59:19  -6.91  -4.79  -625.897739    2      1      
iter:  19  09:02:16  -7.28  -4.84  -625.897700    2      1      
iter:  20  09:05:16  -7.47  -5.11  -625.897693    2      1      

Converged after 20 iterations.

Dipole moment: (-59.248315, -28.142208, -0.916140) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +189.642620
Potential:     -400.447411
External:        +0.000000
XC:            -427.061613
Entropy (-ST):   -1.215452
Local:          +12.576437
--------------------------
Free energy:   -626.505419
Extrapolated:  -625.897693

Fermi level: -5.73737

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.65951    0.06991
  0   316     -5.61038    0.04872
  0   317     -5.58511    0.03980
  0   318     -5.55452    0.03076

  1   315     -5.86240    0.34549
  1   316     -5.85110    0.33652
  1   317     -5.83782    0.32530
  1   318     -5.76458    0.25226



Forces in eV/Ang:
  0 O     0.00000   -0.00852    0.78088
  1 Mo   -0.00000    0.05305   -3.09682
  2 Mo    0.00000    0.00003    2.35776
  3 O     2.46722    0.00151   -0.41820
  4 O    -2.46722    0.00151   -0.41820
  5 O     0.00000   -0.02494    2.50347
  6 O    -0.00000    0.00177   -3.06567
  7 Mo    0.00000   -0.19970   -0.00482
  8 Mo   -0.00000    0.13612    0.29146
  9 O     2.61527    0.07106   -0.21477
 10 O    -2.61527    0.07106   -0.21477
 11 O     0.00000   -0.01329    2.19462
 12 O     0.00000   -0.00496   -0.00357
 13 Mo    0.00000    0.00903    0.01086
 14 Mo   -0.00000    0.01890   -0.00872
 15 O    -0.00333    0.00632   -0.00274
 16 O     0.00333    0.00632   -0.00274
 17 O     0.00000   -0.01607    0.05672
 18 O     0.00000   -0.02180    0.01422
 19 Mo   -0.00000    0.09747    0.13350
 20 Mo   -0.00000    0.10915   -0.15602
 21 O    -0.01867    0.10090    0.13893
 22 O     0.01867    0.10090    0.13893
 23 O     0.00000   -0.08654   -0.03624
 24 O    -0.00000    0.00551    0.79568
 25 Mo   -0.00000    0.00613   -3.09795
 26 Mo    0.00000   -0.00144    2.34551
 27 O     2.46968   -0.00301   -0.41611
 28 O    -2.46968   -0.00301   -0.41611
 29 O     0.00000   -0.00164    2.41527
 30 O     0.00000   -0.01893   -3.02757
 31 Mo   -0.00000    0.21843    0.01408
 32 Mo    0.00000   -0.18437    0.14503
 33 O     2.66197   -0.03881   -0.20117
 34 O    -2.66197   -0.03881   -0.20117
 35 O    -0.00000    0.08390    2.25079
 36 O    -0.00000    0.01527   -0.01323
 37 Mo   -0.00000    0.03450   -0.02982
 38 Mo    0.00000   -0.02074    0.00715
 39 O     0.00282    0.00396   -0.00143
 40 O    -0.00282    0.00396   -0.00143
 41 O    -0.00000    0.03359    0.01289
 42 O    -0.00000    0.05513   -0.03193
 43 Mo    0.00000   -0.01041   -0.17839
 44 Mo    0.00000   -4.07258    4.23224
 45 O     0.33765   -0.10480   -0.66148
 46 O    -0.33765   -0.10480   -0.66148
 47 O    -0.00000    0.08231   -0.02362
 48 O     0.00000    0.00022    0.83475
 49 Mo    0.00000   -0.03624   -3.08172
 50 Mo    0.00000    0.00048    2.32519
 51 O     2.45896    0.00203   -0.42247
 52 O    -2.45896    0.00203   -0.42247
 53 O     0.00000   -0.01666    2.19825
 54 O    -0.00000    0.01285   -3.00679
 55 Mo    0.00000   -0.00546    0.21457
 56 Mo   -0.00000    0.09785   -1.06820
 57 O     2.54531   -0.04276   -0.23046
 58 O    -2.54531   -0.04276   -0.23046
 59 O     0.00000   -0.15238    2.22350
 60 O     0.00000   -0.01064    0.02412
 61 Mo    0.00000   -0.02036    0.00335
 62 Mo    0.00000    0.00424   -0.03906
 63 O     0.00272   -0.00215   -0.01191
 64 O    -0.00272   -0.00215   -0.01191
 65 O     0.00000   -0.06208   -0.03951
 66 O     0.00000   -0.01942    0.03612
 67 Mo    0.00000   -0.19118   -0.16691
 68 Mo   -0.00000    0.32208    0.41615
 69 O    -0.17315   -0.18039    0.32019
 70 O     0.17315   -0.18039    0.32019
 71 O    -0.00000    0.10704    0.06631
 72 N     0.00000   -1.26423   -0.43799
 73 O    -0.00000    5.33956   -3.51538

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.247412   24.812219    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.314095   24.832493    ( 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  09:25:25  -2.71   +inf  -626.019877    3      1      
iter:   2  09:28:27  -3.03  -2.80  -626.590510    3      1      
iter:   3  09:31:26  -3.32  -2.23  -625.983836    3      1      
iter:   4  09:34:25  -3.62  -2.85  -625.977380    3      1      
iter:   5  09:37:25  -3.94  -3.07  -625.959610    3      1      
iter:   6  09:40:27  -4.27  -3.64  -625.957421    2      1      
iter:   7  09:43:30  -4.49  -3.74  -625.957372    3      1      
iter:   8  09:46:32  -4.69  -3.86  -625.956954    2      1      
iter:   9  09:49:33  -4.88  -4.05  -625.957121    2      1      
iter:  10  09:52:32  -4.97  -4.12  -625.956473    3      1      
iter:  11  09:55:31  -5.37  -4.18  -625.957929    3      1      
iter:  12  09:58:30  -5.58  -3.79  -625.956707    2      1      
iter:  13  10:01:30  -6.04  -4.50  -625.956685    2      1      
iter:  14  10:04:30  -6.24  -4.57  -625.956780    2      1      
iter:  15  10:07:30  -6.48  -4.49  -625.956703    2      1      
iter:  16  10:10:29  -6.84  -4.66  -625.956738    2      1      
iter:  17  10:13:25  -6.75  -4.84  -625.956598    2      1      
iter:  18  10:16:23  -7.13  -4.52  -625.956851    2      1      
iter:  19  10:19:21  -7.47  -4.69  -625.956722    2      1      

Converged after 19 iterations.

Dipole moment: (-59.248009, -28.124919, -0.898464) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +190.270015
Potential:     -400.968956
External:        +0.000000
XC:            -427.230119
Entropy (-ST):   -1.214091
Local:          +12.579383
--------------------------
Free energy:   -626.563768
Extrapolated:  -625.956722

Fermi level: -5.72027

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.64247    0.06994
  0   316     -5.59340    0.04877
  0   317     -5.56812    0.03983
  0   318     -5.53736    0.03074

  1   315     -5.84509    0.34533
  1   316     -5.83417    0.33666
  1   317     -5.82074    0.32533
  1   318     -5.74758    0.25238



Forces in eV/Ang:
  0 O     0.00000   -0.00850    0.78008
  1 Mo   -0.00000    0.05305   -3.09607
  2 Mo    0.00000    0.00007    2.35831
  3 O     2.46765    0.00149   -0.41810
  4 O    -2.46765    0.00149   -0.41810
  5 O     0.00000   -0.02497    2.50371
  6 O    -0.00000    0.00182   -3.06510
  7 Mo    0.00000   -0.19985   -0.00432
  8 Mo   -0.00000    0.13621    0.29211
  9 O     2.61520    0.07111   -0.21436
 10 O    -2.61520    0.07111   -0.21436
 11 O     0.00000   -0.01337    2.19559
 12 O     0.00000   -0.00476   -0.00384
 13 Mo    0.00000    0.01018    0.01018
 14 Mo   -0.00000    0.01942   -0.00987
 15 O    -0.00360    0.00661   -0.00260
 16 O     0.00360    0.00661   -0.00260
 17 O     0.00000   -0.01672    0.05976
 18 O     0.00000   -0.02152    0.01302
 19 Mo   -0.00000    0.10398    0.13121
 20 Mo   -0.00000    0.13712   -0.04078
 21 O    -0.02190    0.10901    0.15283
 22 O     0.02190    0.10901    0.15283
 23 O     0.00000   -0.08537   -0.03001
 24 O    -0.00000    0.00551    0.79484
 25 Mo   -0.00000    0.00616   -3.09726
 26 Mo    0.00000   -0.00148    2.34599
 27 O     2.47006   -0.00304   -0.41600
 28 O    -2.47006   -0.00304   -0.41600
 29 O     0.00000   -0.00162    2.41565
 30 O     0.00000   -0.01900   -3.02678
 31 Mo   -0.00000    0.21843    0.01418
 32 Mo    0.00000   -0.18440    0.14504
 33 O     2.66205   -0.03884   -0.20072
 34 O    -2.66205   -0.03884   -0.20072
 35 O    -0.00000    0.08401    2.25146
 36 O    -0.00000    0.01571   -0.01258
 37 Mo   -0.00000    0.03692   -0.03072
 38 Mo    0.00000   -0.02068    0.00403
 39 O     0.00250    0.00388   -0.00157
 40 O    -0.00250    0.00388   -0.00157
 41 O    -0.00000    0.03024    0.00342
 42 O    -0.00000    0.05555   -0.02770
 43 Mo    0.00000   -0.01880   -0.18841
 44 Mo    0.00000   -4.03251    4.07006
 45 O     0.35268   -0.13839   -0.69405
 46 O    -0.35268   -0.13839   -0.69405
 47 O    -0.00000    0.07930   -0.01675
 48 O     0.00000    0.00023    0.83393
 49 Mo    0.00000   -0.03627   -3.08094
 50 Mo    0.00000    0.00047    2.32578
 51 O     2.45934    0.00206   -0.42239
 52 O    -2.45934    0.00206   -0.42239
 53 O     0.00000   -0.01665    2.19854
 54 O    -0.00000    0.01293   -3.00629
 55 Mo    0.00000   -0.00535    0.21509
 56 Mo   -0.00000    0.09772   -1.06801
 57 O     2.54518   -0.04275   -0.23000
 58 O    -2.54518   -0.04275   -0.23000
 59 O     0.00000   -0.15240    2.22402
 60 O     0.00000   -0.01036    0.02476
 61 Mo    0.00000   -0.02139    0.00500
 62 Mo    0.00000    0.00401   -0.04115
 63 O     0.00260   -0.00242   -0.01216
 64 O    -0.00260   -0.00242   -0.01216
 65 O     0.00000   -0.05657   -0.04041
 66 O     0.00000   -0.01871    0.03859
 67 Mo    0.00000   -0.18938   -0.17568
 68 Mo   -0.00000    0.31920    0.43146
 69 O    -0.16875   -0.17122    0.31583
 70 O     0.16875   -0.17122    0.31583
 71 O    -0.00000    0.10803    0.07045
 72 N     0.00000   -1.37914   -0.53222
 73 O    -0.00000    5.43159   -3.25856

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.277899   24.819290    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.321395   24.811412    ( 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  10:42:40  -2.61   +inf  -626.061664    3      1      
iter:   2  10:45:43  -3.19  -2.94  -626.251369    4      1      
iter:   3  10:48:47  -3.41  -2.44  -626.067234    3      1      
iter:   4  10:51:51  -3.60  -2.70  -626.036238    3      1      
iter:   5  10:54:54  -3.86  -3.05  -626.017184    3      1      
iter:   6  10:57:56  -4.15  -3.57  -626.014283    2      1      
iter:   7  11:00:57  -4.36  -3.73  -626.014164    3      1      
iter:   8  11:03:54  -4.60  -3.88  -626.014108    2      1      
iter:   9  11:06:54  -4.81  -3.92  -626.013315    3      1      
iter:  10  11:09:57  -4.95  -3.77  -626.014449    3      1      
iter:  11  11:12:58  -5.23  -3.93  -626.013721    2      1      
iter:  12  11:15:57  -5.59  -4.30  -626.013728    2      1      
iter:  13  11:18:57  -5.82  -4.32  -626.013656    2      1      
iter:  14  11:21:57  -6.14  -4.41  -626.013527    2      1      
iter:  15  11:24:56  -6.43  -4.43  -626.013771    2      1      
iter:  16  11:27:54  -6.57  -4.41  -626.013573    2      1      
iter:  17  11:30:50  -6.84  -4.62  -626.013657    2      1      
iter:  18  11:33:47  -6.89  -4.67  -626.013684    2      1      
iter:  19  11:36:45  -7.15  -4.64  -626.013641    2      1      
iter:  20  11:39:43  -7.27  -5.00  -626.013698    2      1      
iter:  21  11:42:41  -7.28  -4.75  -626.013602    2      1      
iter:  22  11:45:37  -7.61  -5.11  -626.013647    2      1      

Converged after 22 iterations.

Dipole moment: (-59.247746, -28.106963, -0.880705) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +190.810385
Potential:     -401.423548
External:        +0.000000
XC:            -427.378157
Entropy (-ST):   -1.212566
Local:          +12.583956
--------------------------
Free energy:   -626.619930
Extrapolated:  -626.013647

Fermi level: -5.70360

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.62609    0.07008
  0   316     -5.57652    0.04869
  0   317     -5.55152    0.03985
  0   318     -5.52060    0.03072

  1   315     -5.82833    0.34526
  1   316     -5.81801    0.33707
  1   317     -5.80400    0.32526
  1   318     -5.73084    0.25230



Forces in eV/Ang:
  0 O     0.00000   -0.00848    0.77905
  1 Mo   -0.00000    0.05302   -3.09605
  2 Mo    0.00000    0.00012    2.35694
  3 O     2.46743    0.00147   -0.41868
  4 O    -2.46743    0.00147   -0.41868
  5 O     0.00000   -0.02495    2.50345
  6 O    -0.00000    0.00186   -3.06559
  7 Mo    0.00000   -0.19989   -0.00507
  8 Mo   -0.00000    0.13640    0.29163
  9 O     2.61512    0.07118   -0.21480
 10 O    -2.61512    0.07118   -0.21480
 11 O     0.00000   -0.01340    2.19620
 12 O     0.00000   -0.00444   -0.00475
 13 Mo    0.00000    0.01094    0.00903
 14 Mo   -0.00000    0.01994   -0.01011
 15 O    -0.00335    0.00695   -0.00244
 16 O     0.00335    0.00695   -0.00244
 17 O     0.00000   -0.01746    0.06432
 18 O     0.00000   -0.02091    0.01279
 19 Mo   -0.00000    0.11098    0.12776
 20 Mo   -0.00000    0.16891    0.15175
 21 O    -0.02627    0.11922    0.17123
 22 O     0.02627    0.11922    0.17123
 23 O     0.00000   -0.08510   -0.02499
 24 O    -0.00000    0.00552    0.79378
 25 Mo   -0.00000    0.00621   -3.09728
 26 Mo    0.00000   -0.00149    2.34450
 27 O     2.46979   -0.00301   -0.41656
 28 O    -2.46979   -0.00301   -0.41656
 29 O     0.00000   -0.00163    2.41553
 30 O     0.00000   -0.01899   -3.02708
 31 Mo   -0.00000    0.21838    0.01313
 32 Mo    0.00000   -0.18447    0.14389
 33 O     2.66217   -0.03891   -0.20109
 34 O    -2.66217   -0.03891   -0.20109
 35 O    -0.00000    0.08427    2.25226
 36 O    -0.00000    0.01625   -0.01242
 37 Mo   -0.00000    0.03954   -0.03286
 38 Mo    0.00000   -0.01990    0.00076
 39 O     0.00242    0.00378   -0.00138
 40 O    -0.00242    0.00378   -0.00138
 41 O    -0.00000    0.02675   -0.00510
 42 O    -0.00000    0.05561   -0.02214
 43 Mo    0.00000   -0.02861   -0.20139
 44 Mo    0.00000   -3.94761    3.85437
 45 O     0.35982   -0.17545   -0.72571
 46 O    -0.35982   -0.17545   -0.72571
 47 O    -0.00000    0.07644   -0.01188
 48 O     0.00000    0.00023    0.83288
 49 Mo    0.00000   -0.03630   -3.08088
 50 Mo    0.00000    0.00042    2.32443
 51 O     2.45904    0.00207   -0.42300
 52 O    -2.45904    0.00207   -0.42300
 53 O     0.00000   -0.01665    2.19835
 54 O    -0.00000    0.01293   -3.00686
 55 Mo    0.00000   -0.00533    0.21458
 56 Mo   -0.00000    0.09752   -1.06908
 57 O     2.54500   -0.04273   -0.23038
 58 O    -2.54500   -0.04273   -0.23038
 59 O     0.00000   -0.15261    2.22437
 60 O     0.00000   -0.01006    0.02506
 61 Mo    0.00000   -0.02270    0.00731
 62 Mo    0.00000    0.00300   -0.04287
 63 O     0.00258   -0.00269   -0.01209
 64 O    -0.00258   -0.00269   -0.01209
 65 O     0.00000   -0.05075   -0.04254
 66 O     0.00000   -0.01804    0.04139
 67 Mo    0.00000   -0.18683   -0.18623
 68 Mo   -0.00000    0.31243    0.45400
 69 O    -0.16431   -0.16083    0.31039
 70 O     0.16431   -0.16083    0.31039
 71 O    -0.00000    0.10944    0.07360
 72 N     0.00000   -1.49698   -0.82354
 73 O    -0.00000    5.44244   -2.90646

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.311037   24.824083    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.332486   24.794674    ( 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  12:04:40  -2.61   +inf  -626.131657    3      1      
iter:   2  12:07:44  -2.95  -2.76  -626.846581    3      1      
iter:   3  12:10:46  -3.31  -2.18  -626.083081    3      1      
iter:   4  12:13:48  -3.60  -3.01  -626.080505    3      1      
iter:   5  12:16:49  -3.83  -3.16  -626.068251    3      1      
iter:   6  12:19:49  -4.26  -3.56  -626.067363    3      1      
iter:   7  12:22:46  -4.40  -3.79  -626.066955    3      1      
iter:   8  12:25:48  -4.63  -3.89  -626.066281    2      1      
iter:   9  12:28:49  -4.83  -3.94  -626.070896    2      1      
iter:  10  12:31:49  -4.96  -3.41  -626.066466    3      1      
iter:  11  12:34:49  -5.10  -3.97  -626.066696    3      1      
iter:  12  12:37:47  -5.47  -4.03  -626.066418    2      1      
iter:  13  12:40:47  -5.83  -4.38  -626.066387    2      1      
iter:  14  12:43:48  -6.07  -4.46  -626.066316    2      1      
iter:  15  12:46:45  -6.26  -4.54  -626.066362    2      1      
iter:  16  12:49:44  -6.63  -4.78  -626.066361    2      1      
iter:  17  12:52:41  -6.89  -4.91  -626.066542    2      1      
iter:  18  12:55:41  -7.05  -4.57  -626.066319    2      1      
iter:  19  12:58:38  -7.34  -4.98  -626.066338    2      1      
iter:  20  13:01:37  -7.69  -5.07  -626.066380    2      1      

Converged after 20 iterations.

Dipole moment: (-59.247489, -28.090795, -0.865390) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +191.488953
Potential:     -401.988924
External:        +0.000000
XC:            -427.544850
Entropy (-ST):   -1.211328
Local:          +12.584106
--------------------------
Free energy:   -626.672044
Extrapolated:  -626.066380

Fermi level: -5.68879

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.61141    0.07015
  0   316     -5.56171    0.04869
  0   317     -5.53678    0.03988
  0   318     -5.50568    0.03069

  1   315     -5.81333    0.34511
  1   316     -5.80355    0.33737
  1   317     -5.78914    0.32522
  1   318     -5.71609    0.25237



Forces in eV/Ang:
  0 O     0.00000   -0.00846    0.77867
  1 Mo   -0.00000    0.05303   -3.09507
  2 Mo    0.00000    0.00016    2.35770
  3 O     2.46761    0.00144   -0.41848
  4 O    -2.46761    0.00144   -0.41848
  5 O     0.00000   -0.02497    2.50342
  6 O    -0.00000    0.00192   -3.06547
  7 Mo    0.00000   -0.19999   -0.00547
  8 Mo   -0.00000    0.13649    0.29193
  9 O     2.61489    0.07125   -0.21485
 10 O    -2.61489    0.07125   -0.21485
 11 O     0.00000   -0.01347    2.19676
 12 O     0.00000   -0.00426   -0.00596
 13 Mo    0.00000    0.01191    0.00807
 14 Mo   -0.00000    0.02028   -0.01138
 15 O    -0.00341    0.00709   -0.00244
 16 O     0.00341    0.00709   -0.00244
 17 O     0.00000   -0.01806    0.06815
 18 O     0.00000   -0.02050    0.01099
 19 Mo   -0.00000    0.11567    0.12368
 20 Mo   -0.00000    0.23065    0.27370
 21 O    -0.02771    0.12675    0.18594
 22 O     0.02771    0.12675    0.18594
 23 O     0.00000   -0.08135   -0.01874
 24 O    -0.00000    0.00553    0.79339
 25 Mo   -0.00000    0.00625   -3.09631
 26 Mo    0.00000   -0.00150    2.34517
 27 O     2.46992   -0.00302   -0.41634
 28 O    -2.46992   -0.00302   -0.41634
 29 O     0.00000   -0.00163    2.41554
 30 O     0.00000   -0.01904   -3.02670
 31 Mo   -0.00000    0.21838    0.01236
 32 Mo    0.00000   -0.18443    0.14343
 33 O     2.66213   -0.03897   -0.20116
 34 O    -2.66213   -0.03897   -0.20116
 35 O    -0.00000    0.08444    2.25245
 36 O    -0.00000    0.01684   -0.01273
 37 Mo   -0.00000    0.04251   -0.03573
 38 Mo    0.00000   -0.01943   -0.00323
 39 O     0.00224    0.00377   -0.00155
 40 O    -0.00224    0.00377   -0.00155
 41 O    -0.00000    0.02288   -0.01514
 42 O    -0.00000    0.05505   -0.01764
 43 Mo    0.00000   -0.03609   -0.20833
 44 Mo    0.00000   -3.84259    3.63995
 45 O     0.35201   -0.20575   -0.74119
 46 O    -0.35201   -0.20575   -0.74119
 47 O    -0.00000    0.07287   -0.00532
 48 O     0.00000    0.00023    0.83254
 49 Mo    0.00000   -0.03636   -3.07985
 50 Mo    0.00000    0.00039    2.32515
 51 O     2.45915    0.00209   -0.42283
 52 O    -2.45915    0.00209   -0.42283
 53 O     0.00000   -0.01664    2.19832
 54 O    -0.00000    0.01298   -3.00671
 55 Mo    0.00000   -0.00533    0.21432
 56 Mo   -0.00000    0.09741   -1.06945
 57 O     2.54466   -0.04271   -0.23039
 58 O    -2.54466   -0.04271   -0.23039
 59 O     0.00000   -0.15265    2.22425
 60 O     0.00000   -0.00967    0.02511
 61 Mo    0.00000   -0.02509    0.00881
 62 Mo    0.00000    0.00251   -0.04466
 63 O     0.00240   -0.00283   -0.01246
 64 O    -0.00240   -0.00283   -0.01246
 65 O     0.00000   -0.04220   -0.04417
 66 O     0.00000   -0.01705    0.04292
 67 Mo    0.00000   -0.18456   -0.19093
 68 Mo   -0.00000    0.29752    0.47108
 69 O    -0.15566   -0.14941    0.30694
 70 O     0.15566   -0.14941    0.30694
 71 O    -0.00000    0.10931    0.07727
 72 N     0.00000   -1.58090   -0.98404
 73 O    -0.00000    5.43591   -2.67832

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.348842   24.828134    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.349134   24.781587    ( 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  13:26:41  -2.53   +inf  -626.188569    3      1      
iter:   2  13:29:44  -2.92  -2.76  -626.885202    3      1      
iter:   3  13:32:46  -3.27  -2.19  -626.138902    3      1      
iter:   4  13:35:48  -3.54  -3.02  -626.138242    3      1      
iter:   5  13:38:47  -3.78  -3.14  -626.124836    3      1      
iter:   6  13:41:45  -4.18  -3.55  -626.124219    3      1      
iter:   7  13:44:48  -4.33  -3.78  -626.123717    3      1      
iter:   8  13:47:50  -4.57  -3.90  -626.123289    2      1      
iter:   9  13:50:52  -4.77  -4.04  -626.124634    2      1      
iter:  10  13:53:53  -4.92  -3.73  -626.123036    3      1      
iter:  11  13:56:53  -5.06  -3.49  -626.123376    3      1      
iter:  12  13:59:52  -5.60  -4.13  -626.123255    2      1      
iter:  13  14:02:52  -5.82  -4.37  -626.123177    2      1      
iter:  14  14:05:53  -6.05  -4.47  -626.123115    2      1      
iter:  15  14:08:53  -6.30  -4.49  -626.123032    2      1      
iter:  16  14:11:49  -6.54  -4.49  -626.123643    2      1      
iter:  17  14:14:46  -6.64  -4.14  -626.123098    2      1      
iter:  18  14:17:43  -6.87  -4.60  -626.123200    2      1      
iter:  19  14:20:42  -7.10  -4.71  -626.123180    2      1      
iter:  20  14:23:40  -7.22  -4.95  -626.123203    2      1      
iter:  21  14:26:36  -7.27  -4.79  -626.123191    2      1      
iter:  22  14:29:28  -7.37  -5.01  -626.123063    2      1      
iter:  23  14:32:17  -7.67  -4.80  -626.123201    2      1      

Converged after 23 iterations.

Dipole moment: (-59.247222, -28.076224, -0.851407) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +192.150826
Potential:     -402.547020
External:        +0.000000
XC:            -427.705493
Entropy (-ST):   -1.210090
Local:          +12.583532
--------------------------
Free energy:   -626.728246
Extrapolated:  -626.123201

Fermi level: -5.67562

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.59850    0.07027
  0   316     -5.54846    0.04866
  0   317     -5.52363    0.03988
  0   318     -5.49237    0.03065

  1   315     -5.80004    0.34502
  1   316     -5.79087    0.33776
  1   317     -5.77598    0.32522
  1   318     -5.70297    0.25242



Forces in eV/Ang:
  0 O     0.00000   -0.00844    0.77776
  1 Mo   -0.00000    0.05305   -3.09541
  2 Mo    0.00000    0.00017    2.35653
  3 O     2.46756    0.00144   -0.41895
  4 O    -2.46756    0.00144   -0.41895
  5 O     0.00000   -0.02497    2.50317
  6 O    -0.00000    0.00196   -3.06585
  7 Mo    0.00000   -0.19992   -0.00548
  8 Mo   -0.00000    0.13666    0.29258
  9 O     2.61496    0.07127   -0.21490
 10 O    -2.61496    0.07127   -0.21490
 11 O     0.00000   -0.01352    2.19757
 12 O     0.00000   -0.00408   -0.00681
 13 Mo    0.00000    0.01300    0.00687
 14 Mo   -0.00000    0.02058   -0.01214
 15 O    -0.00346    0.00730   -0.00227
 16 O     0.00346    0.00730   -0.00227
 17 O     0.00000   -0.01785    0.07143
 18 O     0.00000   -0.01946    0.01120
 19 Mo   -0.00000    0.11933    0.12069
 20 Mo   -0.00000    0.29762    0.39022
 21 O    -0.02789    0.13287    0.20459
 22 O     0.02789    0.13287    0.20459
 23 O     0.00000   -0.07975   -0.01542
 24 O    -0.00000    0.00553    0.79246
 25 Mo   -0.00000    0.00628   -3.09664
 26 Mo    0.00000   -0.00148    2.34394
 27 O     2.46983   -0.00303   -0.41679
 28 O    -2.46983   -0.00303   -0.41679
 29 O     0.00000   -0.00164    2.41531
 30 O     0.00000   -0.01902   -3.02686
 31 Mo   -0.00000    0.21827    0.01207
 32 Mo    0.00000   -0.18448    0.14332
 33 O     2.66239   -0.03900   -0.20118
 34 O    -2.66239   -0.03900   -0.20118
 35 O    -0.00000    0.08467    2.25320
 36 O    -0.00000    0.01737   -0.01277
 37 Mo   -0.00000    0.04489   -0.03935
 38 Mo    0.00000   -0.01885   -0.00653
 39 O     0.00229    0.00369   -0.00123
 40 O    -0.00229    0.00369   -0.00123
 41 O    -0.00000    0.01930   -0.02325
 42 O    -0.00000    0.05352   -0.01225
 43 Mo    0.00000   -0.04411   -0.21796
 44 Mo    0.00000   -3.70295    3.41986
 45 O     0.33171   -0.23195   -0.75309
 46 O    -0.33171   -0.23195   -0.75309
 47 O    -0.00000    0.07032   -0.00237
 48 O     0.00000    0.00024    0.83164
 49 Mo    0.00000   -0.03642   -3.08013
 50 Mo    0.00000    0.00034    2.32396
 51 O     2.45905    0.00212   -0.42331
 52 O    -2.45905    0.00212   -0.42331
 53 O     0.00000   -0.01663    2.19814
 54 O    -0.00000    0.01301   -3.00706
 55 Mo    0.00000   -0.00539    0.21445
 56 Mo   -0.00000    0.09729   -1.06964
 57 O     2.54458   -0.04265   -0.23037
 58 O    -2.54458   -0.04265   -0.23037
 59 O     0.00000   -0.15275    2.22462
 60 O     0.00000   -0.00914    0.02560
 61 Mo    0.00000   -0.02800    0.01156
 62 Mo    0.00000    0.00177   -0.04556
 63 O     0.00200   -0.00285   -0.01219
 64 O    -0.00200   -0.00285   -0.01219
 65 O     0.00000   -0.03317   -0.04643
 66 O     0.00000   -0.01634    0.04467
 67 Mo    0.00000   -0.18120   -0.19591
 68 Mo   -0.00000    0.27266    0.48915
 69 O    -0.14646   -0.13682    0.30175
 70 O     0.14646   -0.13682    0.30175
 71 O    -0.00000    0.11036    0.07900
 72 N     0.00000   -1.72991   -1.22066
 73 O    -0.00000    5.39779   -2.40695

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.387481   24.828960    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.371773   24.775771    ( 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  14:40:12  -2.53   +inf  -626.251878    3      1      
iter:   2  14:43:19  -2.86  -2.73  -627.139927    3      1      
iter:   3  14:46:26  -3.22  -2.14  -626.197204    3      1      
iter:   4  14:49:30  -3.59  -3.21  -626.192376    2      1      
iter:   5  14:52:33  -3.79  -3.37  -626.188700    3      1      
iter:   6  14:55:36  -4.23  -3.46  -626.188630    3      1      
iter:   7  14:58:39  -4.45  -3.74  -626.187840    3      1      
iter:   8  15:01:43  -4.58  -3.95  -626.187827    2      1      
iter:   9  15:04:45  -4.83  -3.98  -626.186963    2      1      
iter:  10  15:07:47  -5.00  -3.70  -626.189082    3      1      
iter:  11  15:10:47  -5.21  -3.70  -626.187413    2      1      
iter:  12  15:13:46  -5.62  -4.35  -626.187431    2      1      
iter:  13  15:16:47  -5.90  -4.34  -626.187397    2      1      
iter:  14  15:19:49  -6.08  -4.49  -626.187354    2      1      
iter:  15  15:22:51  -6.35  -4.50  -626.187569    2      1      
iter:  16  15:25:47  -6.63  -4.50  -626.187338    2      1      
iter:  17  15:28:47  -6.87  -4.59  -626.187498    2      1      
iter:  18  15:31:45  -6.88  -4.76  -626.187502    2      1      
iter:  19  15:34:42  -7.35  -4.84  -626.187432    2      1      
iter:  20  15:37:40  -7.50  -4.85  -626.187478    2      1      

Converged after 20 iterations.

Dipole moment: (-59.247018, -28.064430, -0.842144) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +192.780217
Potential:     -403.088713
External:        +0.000000
XC:            -427.855503
Entropy (-ST):   -1.209208
Local:          +12.581125
--------------------------
Free energy:   -626.792082
Extrapolated:  -626.187478

Fermi level: -5.66643

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.58944    0.07033
  0   316     -5.53931    0.04868
  0   317     -5.51445    0.03989
  0   318     -5.48302    0.03061

  1   315     -5.79067    0.34488
  1   316     -5.78207    0.33808
  1   317     -5.76676    0.32521
  1   318     -5.69390    0.25255



Forces in eV/Ang:
  0 O     0.00000   -0.00842    0.77785
  1 Mo   -0.00000    0.05313   -3.09394
  2 Mo    0.00000    0.00017    2.35793
  3 O     2.46788    0.00145   -0.41844
  4 O    -2.46788    0.00145   -0.41844
  5 O     0.00000   -0.02498    2.50335
  6 O    -0.00000    0.00203   -3.06558
  7 Mo    0.00000   -0.19987   -0.00562
  8 Mo   -0.00000    0.13670    0.29344
  9 O     2.61475    0.07132   -0.21477
 10 O    -2.61475    0.07132   -0.21477
 11 O     0.00000   -0.01360    2.19799
 12 O     0.00000   -0.00417   -0.00817
 13 Mo    0.00000    0.01395    0.00606
 14 Mo   -0.00000    0.02065   -0.01344
 15 O    -0.00372    0.00731   -0.00239
 16 O     0.00372    0.00731   -0.00239
 17 O     0.00000   -0.01737    0.07399
 18 O     0.00000   -0.01862    0.01010
 19 Mo   -0.00000    0.12046    0.11579
 20 Mo   -0.00000    0.39297    0.44674
 21 O    -0.02505    0.13523    0.21710
 22 O     0.02505    0.13523    0.21710
 23 O     0.00000   -0.07390   -0.01194
 24 O    -0.00000    0.00552    0.79255
 25 Mo   -0.00000    0.00630   -3.09510
 26 Mo    0.00000   -0.00146    2.34529
 27 O     2.47012   -0.00307   -0.41626
 28 O    -2.47012   -0.00307   -0.41626
 29 O     0.00000   -0.00164    2.41538
 30 O     0.00000   -0.01904   -3.02633
 31 Mo   -0.00000    0.21817    0.01158
 32 Mo    0.00000   -0.18441    0.14342
 33 O     2.66235   -0.03904   -0.20109
 34 O    -2.66235   -0.03904   -0.20109
 35 O    -0.00000    0.08483    2.25302
 36 O    -0.00000    0.01792   -0.01356
 37 Mo   -0.00000    0.04751   -0.04400
 38 Mo    0.00000   -0.01849   -0.01018
 39 O     0.00223    0.00374   -0.00135
 40 O    -0.00223    0.00374   -0.00135
 41 O    -0.00000    0.01596   -0.03120
 42 O    -0.00000    0.05111   -0.00841
 43 Mo    0.00000   -0.04906   -0.22084
 44 Mo    0.00000   -3.54898    3.24048
 45 O     0.29129   -0.24595   -0.74209
 46 O    -0.29129   -0.24595   -0.74209
 47 O    -0.00000    0.06757    0.00208
 48 O     0.00000    0.00026    0.83179
 49 Mo    0.00000   -0.03653   -3.07856
 50 Mo    0.00000    0.00031    2.32525
 51 O     2.45934    0.00214   -0.42283
 52 O    -2.45934    0.00214   -0.42283
 53 O     0.00000   -0.01662    2.19834
 54 O    -0.00000    0.01306   -3.00661
 55 Mo    0.00000   -0.00550    0.21433
 56 Mo   -0.00000    0.09727   -1.06960
 57 O     2.54420   -0.04261   -0.23019
 58 O    -2.54420   -0.04261   -0.23019
 59 O     0.00000   -0.15272    2.22420
 60 O     0.00000   -0.00845    0.02552
 61 Mo    0.00000   -0.03204    0.01339
 62 Mo    0.00000    0.00153   -0.04614
 63 O     0.00152   -0.00278   -0.01246
 64 O    -0.00152   -0.00278   -0.01246
 65 O     0.00000   -0.02088   -0.04826
 66 O     0.00000   -0.01538    0.04484
 67 Mo    0.00000   -0.17844   -0.19357
 68 Mo   -0.00000    0.23545    0.50030
 69 O    -0.13302   -0.12438    0.29972
 70 O     0.13302   -0.12438    0.29972
 71 O    -0.00000    0.10903    0.08065
 72 N     0.00000   -1.82391   -1.27668
 73 O    -0.00000    5.32605   -2.24627

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.425998   24.828748    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.400451   24.776754    ( 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  15:51:06  -2.47   +inf  -626.297923    3      1      
iter:   2  15:54:10  -3.00  -2.85  -626.779258    3      1      
iter:   3  15:57:12  -3.36  -2.28  -626.267638    3      1      
iter:   4  16:00:14  -3.62  -3.22  -626.268469    3      1      
iter:   5  16:03:14  -3.87  -3.30  -626.261854    3      1      
iter:   6  16:06:13  -4.23  -3.61  -626.261911    3      1      
iter:   7  16:09:15  -4.41  -3.86  -626.261559    3      1      
iter:   8  16:12:16  -4.65  -4.01  -626.261986    2      1      
iter:   9  16:15:18  -4.89  -3.85  -626.260820    3      1      
iter:  10  16:18:17  -5.01  -3.54  -626.261933    3      1      
iter:  11  16:21:17  -5.17  -3.94  -626.261392    3      1      
iter:  12  16:24:16  -5.65  -4.19  -626.261270    2      1      
iter:  13  16:27:16  -6.04  -4.50  -626.261279    2      1      
iter:  14  16:30:13  -6.15  -4.60  -626.261167    2      1      
iter:  15  16:33:14  -6.40  -4.43  -626.261604    2      1      
iter:  16  16:36:11  -6.73  -4.28  -626.261272    2      1      
iter:  17  16:39:10  -7.00  -4.84  -626.261293    2      1      
iter:  18  16:42:07  -7.01  -4.91  -626.261340    2      1      
iter:  19  16:45:06  -7.41  -4.81  -626.261293    2      1      

Converged after 19 iterations.

Dipole moment: (-59.246890, -28.055385, -0.837437) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +193.116091
Potential:     -403.405683
External:        +0.000000
XC:            -427.946802
Entropy (-ST):   -1.208566
Local:          +12.579384
--------------------------
Free energy:   -626.865576
Extrapolated:  -626.261293

Fermi level: -5.66190

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.58512    0.07043
  0   316     -5.53487    0.04871
  0   317     -5.50988    0.03987
  0   318     -5.47834    0.03057

  1   315     -5.78603    0.34480
  1   316     -5.77792    0.33839
  1   317     -5.76228    0.32524
  1   318     -5.68953    0.25273



Forces in eV/Ang:
  0 O     0.00000   -0.00841    0.77722
  1 Mo   -0.00000    0.05320   -3.09377
  2 Mo    0.00000    0.00014    2.35778
  3 O     2.46818    0.00143   -0.41850
  4 O    -2.46818    0.00143   -0.41850
  5 O     0.00000   -0.02501    2.50353
  6 O    -0.00000    0.00207   -3.06549
  7 Mo    0.00000   -0.19973   -0.00558
  8 Mo   -0.00000    0.13683    0.29430
  9 O     2.61482    0.07133   -0.21457
 10 O    -2.61482    0.07133   -0.21457
 11 O     0.00000   -0.01365    2.19912
 12 O     0.00000   -0.00403   -0.00860
 13 Mo    0.00000    0.01476    0.00542
 14 Mo   -0.00000    0.02067   -0.01376
 15 O    -0.00394    0.00742   -0.00184
 16 O     0.00394    0.00742   -0.00184
 17 O     0.00000   -0.01577    0.07677
 18 O     0.00000   -0.01736    0.01013
 19 Mo   -0.00000    0.12062    0.11263
 20 Mo   -0.00000    0.50910    0.53762
 21 O    -0.02211    0.13612    0.22954
 22 O     0.02211    0.13612    0.22954
 23 O     0.00000   -0.06863   -0.01066
 24 O    -0.00000    0.00555    0.79194
 25 Mo   -0.00000    0.00635   -3.09484
 26 Mo    0.00000   -0.00137    2.34508
 27 O     2.47039   -0.00306   -0.41631
 28 O    -2.47039   -0.00306   -0.41631
 29 O     0.00000   -0.00159    2.41536
 30 O     0.00000   -0.01899   -3.02607
 31 Mo   -0.00000    0.21805    0.01140
 32 Mo    0.00000   -0.18442    0.14354
 33 O     2.66256   -0.03908   -0.20093
 34 O    -2.66256   -0.03908   -0.20093
 35 O    -0.00000    0.08500    2.25354
 36 O    -0.00000    0.01804   -0.01373
 37 Mo   -0.00000    0.04902   -0.04869
 38 Mo    0.00000   -0.01765   -0.01294
 39 O     0.00249    0.00359   -0.00057
 40 O    -0.00249    0.00359   -0.00057
 41 O    -0.00000    0.01305   -0.03429
 42 O    -0.00000    0.04804   -0.00400
 43 Mo    0.00000   -0.05388   -0.22205
 44 Mo    0.00000   -3.37467    3.09542
 45 O     0.23649   -0.24747   -0.71946
 46 O    -0.23649   -0.24747   -0.71946
 47 O    -0.00000    0.06630    0.00322
 48 O     0.00000    0.00023    0.83126
 49 Mo    0.00000   -0.03667   -3.07830
 50 Mo    0.00000    0.00023    2.32498
 51 O     2.45953    0.00215   -0.42289
 52 O    -2.45953    0.00215   -0.42289
 53 O     0.00000   -0.01664    2.19859
 54 O    -0.00000    0.01305   -3.00633
 55 Mo    0.00000   -0.00567    0.21449
 56 Mo   -0.00000    0.09727   -1.06964
 57 O     2.54405   -0.04253   -0.22996
 58 O    -2.54405   -0.04253   -0.22996
 59 O     0.00000   -0.15272    2.22430
 60 O     0.00000   -0.00765    0.02616
 61 Mo    0.00000   -0.03624    0.01618
 62 Mo    0.00000    0.00079   -0.04569
 63 O     0.00093   -0.00258   -0.01188
 64 O    -0.00093   -0.00258   -0.01188
 65 O     0.00000   -0.00885   -0.04999
 66 O     0.00000   -0.01499    0.04513
 67 Mo    0.00000   -0.17501   -0.18776
 68 Mo   -0.00000    0.18709    0.51208
 69 O    -0.12051   -0.11296    0.29750
 70 O     0.12051   -0.11296    0.29750
 71 O    -0.00000    0.10704    0.08026
 72 N     0.00000   -2.00468   -1.35628
 73 O    -0.00000    5.18362   -2.16576

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.460292   24.825757    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.432962   24.785550    ( 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  17:04:52  -2.46   +inf  -626.352489    3      1      
iter:   2  17:07:55  -3.20  -3.09  -626.502654    3      1      
iter:   3  17:10:59  -3.57  -2.54  -626.343234    3      1      
iter:   4  17:14:00  -3.83  -3.28  -626.344568    3      1      
iter:   5  17:17:05  -4.02  -3.42  -626.341241    3      1      
iter:   6  17:20:07  -4.32  -3.80  -626.340859    2      1      
iter:   7  17:23:08  -4.54  -3.98  -626.340972    3      1      
iter:   8  17:26:06  -4.78  -4.04  -626.340488    2      1      
iter:   9  17:29:05  -5.06  -4.00  -626.342590    2      1      
iter:  10  17:32:06  -5.21  -3.66  -626.340539    2      1      
iter:  11  17:35:08  -5.34  -3.97  -626.341093    3      1      
iter:  12  17:38:08  -5.81  -4.08  -626.340779    2      1      
iter:  13  17:41:10  -6.17  -4.55  -626.340811    2      1      
iter:  14  17:44:08  -6.24  -4.62  -626.340699    2      1      
iter:  15  17:47:07  -6.50  -4.59  -626.340820    2      1      
iter:  16  17:50:03  -6.84  -4.69  -626.340692    2      1      
iter:  17  17:52:59  -7.21  -4.82  -626.340732    2      1      
iter:  18  17:55:57  -7.19  -4.99  -626.340820    2      1      
iter:  19  17:58:54  -7.56  -4.86  -626.340745    2      1      

Converged after 19 iterations.

Dipole moment: (-59.246807, -28.049977, -0.837946) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +193.193515
Potential:     -403.523012
External:        +0.000000
XC:            -427.985418
Entropy (-ST):   -1.208210
Local:          +12.578273
--------------------------
Free energy:   -626.944850
Extrapolated:  -626.340745

Fermi level: -5.66242

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.58580    0.07051
  0   316     -5.53548    0.04875
  0   317     -5.51033    0.03985
  0   318     -5.47868    0.03053

  1   315     -5.78648    0.34475
  1   316     -5.77882    0.33870
  1   317     -5.76280    0.32525
  1   318     -5.69018    0.25287



Forces in eV/Ang:
  0 O     0.00000   -0.00841    0.77688
  1 Mo   -0.00000    0.05329   -3.09393
  2 Mo    0.00000    0.00010    2.35771
  3 O     2.46842    0.00145   -0.41857
  4 O    -2.46842    0.00145   -0.41857
  5 O     0.00000   -0.02503    2.50378
  6 O    -0.00000    0.00213   -3.06524
  7 Mo    0.00000   -0.19952   -0.00533
  8 Mo   -0.00000    0.13689    0.29533
  9 O     2.61476    0.07135   -0.21457
 10 O    -2.61476    0.07135   -0.21457
 11 O     0.00000   -0.01365    2.19964
 12 O     0.00000   -0.00399   -0.00912
 13 Mo    0.00000    0.01499    0.00405
 14 Mo   -0.00000    0.02047   -0.01475
 15 O    -0.00417    0.00752   -0.00184
 16 O     0.00417    0.00752   -0.00184
 17 O     0.00000   -0.01363    0.07755
 18 O     0.00000   -0.01610    0.01012
 19 Mo   -0.00000    0.11863    0.11045
 20 Mo   -0.00000    0.62909    0.58127
 21 O    -0.01743    0.13330    0.23837
 22 O     0.01743    0.13330    0.23837
 23 O     0.00000   -0.06362   -0.01117
 24 O    -0.00000    0.00554    0.79160
 25 Mo   -0.00000    0.00638   -3.09490
 26 Mo    0.00000   -0.00131    2.34500
 27 O     2.47063   -0.00309   -0.41637
 28 O    -2.47063   -0.00309   -0.41637
 29 O     0.00000   -0.00158    2.41537
 30 O     0.00000   -0.01896   -3.02565
 31 Mo   -0.00000    0.21789    0.01144
 32 Mo    0.00000   -0.18438    0.14394
 33 O     2.66261   -0.03911   -0.20092
 34 O    -2.66261   -0.03911   -0.20092
 35 O    -0.00000    0.08515    2.25351
 36 O    -0.00000    0.01804   -0.01441
 37 Mo   -0.00000    0.04924   -0.05458
 38 Mo    0.00000   -0.01677   -0.01579
 39 O     0.00288    0.00343   -0.00018
 40 O    -0.00288    0.00343   -0.00018
 41 O    -0.00000    0.01149   -0.03382
 42 O    -0.00000    0.04460   -0.00077
 43 Mo    0.00000   -0.05626   -0.22007
 44 Mo    0.00000   -3.21774    3.05472
 45 O     0.17455   -0.23472   -0.68625
 46 O    -0.17455   -0.23472   -0.68625
 47 O    -0.00000    0.06611    0.00225
 48 O     0.00000    0.00022    0.83099
 49 Mo    0.00000   -0.03680   -3.07833
 50 Mo    0.00000    0.00021    2.32478
 51 O     2.45975    0.00216   -0.42297
 52 O    -2.45975    0.00216   -0.42297
 53 O     0.00000   -0.01663    2.19887
 54 O    -0.00000    0.01303   -3.00586
 55 Mo    0.00000   -0.00586    0.21483
 56 Mo   -0.00000    0.09731   -1.06946
 57 O     2.54381   -0.04245   -0.22992
 58 O    -2.54381   -0.04245   -0.22992
 59 O     0.00000   -0.15274    2.22399
 60 O     0.00000   -0.00679    0.02617
 61 Mo    0.00000   -0.03986    0.01842
 62 Mo    0.00000    0.00018   -0.04529
 63 O     0.00034   -0.00234   -0.01162
 64 O    -0.00034   -0.00234   -0.01162
 65 O    -0.00000    0.00290   -0.05147
 66 O     0.00000   -0.01487    0.04468
 67 Mo    0.00000   -0.17197   -0.17836
 68 Mo   -0.00000    0.12906    0.51710
 69 O    -0.10973   -0.10446    0.29545
 70 O     0.10973   -0.10446    0.29545
 71 O    -0.00000    0.10458    0.07848
 72 N     0.00000   -2.14619   -1.33767
 73 O    -0.00000    5.01069   -2.22654

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.489486   24.820162    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.468991   24.802927    ( 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  18:18:25  -2.41   +inf  -626.423132    3      1      
iter:   2  18:21:30  -3.32  -3.50  -626.431675    3      1      
iter:   3  18:24:32  -3.76  -3.16  -626.422910    3      1      
iter:   4  18:27:33  -4.07  -3.26  -626.423226    3      1      
iter:   5  18:30:31  -4.27  -3.74  -626.422578    3      1      
iter:   6  18:33:32  -4.40  -3.93  -626.422186    3      1      
iter:   7  18:36:33  -4.67  -4.01  -626.422588    3      1      
iter:   8  18:39:34  -4.96  -4.11  -626.422403    2      1      
iter:   9  18:42:33  -5.27  -4.30  -626.422472    2      1      
iter:  10  18:45:33  -5.53  -4.31  -626.423552    3      1      
iter:  11  18:48:32  -5.68  -3.82  -626.422228    2      1      
iter:  12  18:51:31  -6.01  -4.40  -626.422359    2      1      
iter:  13  18:54:30  -6.32  -4.59  -626.422370    2      1      
iter:  14  18:57:29  -6.43  -4.72  -626.422353    2      1      
iter:  15  19:00:29  -6.66  -4.79  -626.422418    2      1      
iter:  16  19:03:26  -6.97  -4.76  -626.422274    2      1      
iter:  17  19:06:24  -7.16  -4.69  -626.422437    2      1      
iter:  18  19:09:21  -7.67  -4.90  -626.422403    2      1      

Converged after 18 iterations.

Dipole moment: (-59.246794, -28.047060, -0.844397) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +192.932425
Potential:     -403.372988
External:        +0.000000
XC:            -427.954842
Entropy (-ST):   -1.208060
Local:          +12.577031
--------------------------
Free energy:   -627.026433
Extrapolated:  -626.422403

Fermi level: -5.66889

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.59253    0.07064
  0   316     -5.54180    0.04869
  0   317     -5.51671    0.03982
  0   318     -5.48498    0.03048

  1   315     -5.79303    0.34481
  1   316     -5.78590    0.33919
  1   317     -5.76914    0.32514
  1   318     -5.69660    0.25281



Forces in eV/Ang:
  0 O     0.00000   -0.00842    0.77708
  1 Mo   -0.00000    0.05334   -3.09461
  2 Mo    0.00000    0.00003    2.35710
  3 O     2.46803    0.00148   -0.41867
  4 O    -2.46803    0.00148   -0.41867
  5 O     0.00000   -0.02504    2.50357
  6 O    -0.00000    0.00218   -3.06546
  7 Mo    0.00000   -0.19928   -0.00544
  8 Mo   -0.00000    0.13688    0.29597
  9 O     2.61466    0.07138   -0.21479
 10 O    -2.61466    0.07138   -0.21479
 11 O     0.00000   -0.01364    2.19991
 12 O     0.00000   -0.00400   -0.00969
 13 Mo    0.00000    0.01427    0.00196
 14 Mo   -0.00000    0.02009   -0.01671
 15 O    -0.00396    0.00759   -0.00220
 16 O     0.00396    0.00759   -0.00220
 17 O     0.00000   -0.01133    0.07716
 18 O     0.00000   -0.01498    0.00996
 19 Mo   -0.00000    0.11505    0.11046
 20 Mo   -0.00000    0.73651    0.58246
 21 O    -0.01119    0.12632    0.24389
 22 O     0.01119    0.12632    0.24389
 23 O     0.00000   -0.05939   -0.01240
 24 O    -0.00000    0.00553    0.79180
 25 Mo   -0.00000    0.00643   -3.09546
 26 Mo    0.00000   -0.00124    2.34447
 27 O     2.47027   -0.00313   -0.41645
 28 O    -2.47027   -0.00313   -0.41645
 29 O     0.00000   -0.00160    2.41488
 30 O     0.00000   -0.01884   -3.02576
 31 Mo   -0.00000    0.21774    0.01120
 32 Mo    0.00000   -0.18429    0.14417
 33 O     2.66257   -0.03914   -0.20112
 34 O    -2.66257   -0.03914   -0.20112
 35 O    -0.00000    0.08527    2.25309
 36 O    -0.00000    0.01790   -0.01544
 37 Mo   -0.00000    0.04835   -0.06191
 38 Mo    0.00000   -0.01574   -0.01901
 39 O     0.00362    0.00332   -0.00001
 40 O    -0.00362    0.00332   -0.00001
 41 O    -0.00000    0.01176   -0.02933
 42 O    -0.00000    0.04084    0.00120
 43 Mo    0.00000   -0.05620   -0.21422
 44 Mo    0.00000   -3.08655    3.14332
 45 O     0.10852   -0.20835   -0.64329
 46 O    -0.10852   -0.20835   -0.64329
 47 O    -0.00000    0.06668   -0.00076
 48 O     0.00000    0.00023    0.83128
 49 Mo    0.00000   -0.03690   -3.07887
 50 Mo    0.00000    0.00020    2.32406
 51 O     2.45935    0.00217   -0.42306
 52 O    -2.45935    0.00217   -0.42306
 53 O     0.00000   -0.01662    2.19865
 54 O    -0.00000    0.01293   -3.00583
 55 Mo    0.00000   -0.00607    0.21479
 56 Mo   -0.00000    0.09737   -1.06937
 57 O     2.54353   -0.04236   -0.23013
 58 O    -2.54353   -0.04236   -0.23013
 59 O     0.00000   -0.15272    2.22330
 60 O     0.00000   -0.00581    0.02565
 61 Mo    0.00000   -0.04270    0.02012
 62 Mo    0.00000   -0.00048   -0.04540
 63 O     0.00017   -0.00206   -0.01150
 64 O    -0.00017   -0.00206   -0.01150
 65 O    -0.00000    0.01445   -0.05249
 66 O     0.00000   -0.01502    0.04360
 67 Mo    0.00000   -0.16902   -0.16474
 68 Mo   -0.00000    0.06475    0.51700
 69 O    -0.10239   -0.10036    0.29380
 70 O     0.10239   -0.10036    0.29380
 71 O    -0.00000    0.10181    0.07569
 72 N     0.00000   -2.14333   -1.28353
 73 O    -0.00000    4.84305   -2.46904

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.513573   24.812817    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.503137   24.823760    ( 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  19:26:24  -2.47   +inf  -626.489241    3      1      
iter:   2  19:29:28  -3.24  -3.11  -626.653345    3      1      
iter:   3  19:32:31  -3.69  -2.53  -626.486340    3      1      
iter:   4  19:35:35  -4.09  -3.68  -626.486378    3      1      
iter:   5  19:38:37  -4.35  -3.76  -626.485800    3      1      
iter:   6  19:41:41  -4.55  -3.81  -626.486444    2      1      
iter:   7  19:44:45  -4.73  -3.92  -626.485970    3      1      
iter:   8  19:47:48  -5.03  -4.20  -626.486397    2      1      
iter:   9  19:50:51  -5.35  -4.18  -626.485853    2      1      
iter:  10  19:53:53  -5.67  -4.20  -626.486166    2      1      
iter:  11  19:56:53  -5.84  -4.39  -626.485983    2      1      
iter:  12  19:59:52  -6.16  -4.46  -626.485973    2      1      
iter:  13  20:02:54  -6.33  -4.52  -626.486057    2      1      
iter:  14  20:05:55  -6.47  -4.67  -626.486045    2      1      
iter:  15  20:08:55  -6.80  -4.80  -626.486258    2      1      
iter:  16  20:11:55  -7.01  -4.49  -626.486053    2      1      
iter:  17  20:14:56  -7.28  -4.94  -626.486101    2      1      
iter:  18  20:17:52  -7.27  -4.95  -626.486060    2      1      
iter:  19  20:20:41  -7.38  -4.89  -626.486087    2      1      
iter:  20  20:23:29  -7.79  -5.10  -626.486074    2      1      

Converged after 20 iterations.

Dipole moment: (-59.246749, -28.046951, -0.853093) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +192.621339
Potential:     -403.181175
External:        +0.000000
XC:            -427.900500
Entropy (-ST):   -1.208167
Local:          +12.578345
--------------------------
Free energy:   -627.090158
Extrapolated:  -626.486074

Fermi level: -5.67705

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.60086    0.07072
  0   316     -5.55009    0.04874
  0   317     -5.52480    0.03980
  0   318     -5.49309    0.03046

  1   315     -5.80129    0.34488
  1   316     -5.79426    0.33934
  1   317     -5.77743    0.32524
  1   318     -5.70490    0.25297



Forces in eV/Ang:
  0 O     0.00000   -0.00842    0.77739
  1 Mo   -0.00000    0.05343   -3.09497
  2 Mo    0.00000   -0.00004    2.35756
  3 O     2.46818    0.00151   -0.41857
  4 O    -2.46818    0.00151   -0.41857
  5 O     0.00000   -0.02506    2.50360
  6 O    -0.00000    0.00224   -3.06574
  7 Mo    0.00000   -0.19895   -0.00508
  8 Mo   -0.00000    0.13693    0.29689
  9 O     2.61484    0.07136   -0.21474
 10 O    -2.61484    0.07136   -0.21474
 11 O     0.00000   -0.01361    2.20019
 12 O     0.00000   -0.00369   -0.00990
 13 Mo    0.00000    0.01334    0.00111
 14 Mo   -0.00000    0.01974   -0.01742
 15 O    -0.00406    0.00748   -0.00207
 16 O     0.00406    0.00748   -0.00207
 17 O     0.00000   -0.00912    0.07692
 18 O     0.00000   -0.01396    0.01042
 19 Mo   -0.00000    0.10993    0.10945
 20 Mo   -0.00000    0.84334    0.51690
 21 O    -0.00466    0.11784    0.24509
 22 O     0.00466    0.11784    0.24509
 23 O     0.00000   -0.05568   -0.01560
 24 O    -0.00000    0.00551    0.79213
 25 Mo   -0.00000    0.00648   -3.09571
 26 Mo    0.00000   -0.00116    2.34499
 27 O     2.47043   -0.00316   -0.41634
 28 O    -2.47043   -0.00316   -0.41634
 29 O     0.00000   -0.00161    2.41464
 30 O     0.00000   -0.01876   -3.02599
 31 Mo   -0.00000    0.21748    0.01150
 32 Mo    0.00000   -0.18433    0.14471
 33 O     2.66280   -0.03914   -0.20106
 34 O    -2.66280   -0.03914   -0.20106
 35 O    -0.00000    0.08530    2.25275
 36 O    -0.00000    0.01740   -0.01612
 37 Mo   -0.00000    0.04681   -0.06676
 38 Mo    0.00000   -0.01500   -0.02022
 39 O     0.00415    0.00322    0.00022
 40 O    -0.00415    0.00322    0.00022
 41 O    -0.00000    0.01276   -0.02303
 42 O    -0.00000    0.03774    0.00226
 43 Mo    0.00000   -0.05455   -0.20913
 44 Mo    0.00000   -2.98881    3.30459
 45 O     0.04740   -0.17332   -0.59893
 46 O    -0.04740   -0.17332   -0.59893
 47 O    -0.00000    0.06762   -0.00701
 48 O     0.00000    0.00023    0.83168
 49 Mo    0.00000   -0.03701   -3.07911
 50 Mo    0.00000    0.00018    2.32441
 51 O     2.45949    0.00217   -0.42294
 52 O    -2.45949    0.00217   -0.42294
 53 O     0.00000   -0.01660    2.19874
 54 O    -0.00000    0.01285   -3.00587
 55 Mo    0.00000   -0.00623    0.21506
 56 Mo   -0.00000    0.09747   -1.06910
 57 O     2.54355   -0.04227   -0.23009
 58 O    -2.54355   -0.04227   -0.23009
 59 O     0.00000   -0.15267    2.22277
 60 O     0.00000   -0.00503    0.02561
 61 Mo    0.00000   -0.04488    0.02244
 62 Mo    0.00000   -0.00085   -0.04413
 63 O    -0.00025   -0.00165   -0.01107
 64 O     0.00025   -0.00165   -0.01107
 65 O    -0.00000    0.02467   -0.05143
 66 O     0.00000   -0.01562    0.04260
 67 Mo    0.00000   -0.16749   -0.15314
 68 Mo    0.00000    0.00301    0.50797
 69 O    -0.09651   -0.09934    0.28975
 70 O     0.09651   -0.09934    0.28975
 71 O    -0.00000    0.09943    0.07020
 72 N     0.00000   -2.19600   -1.11016
 73 O    -0.00000    4.70942   -2.78940

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo OO             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.534837   24.805328    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.535940   24.846650    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:30:09  -2.52   +inf  -626.529948    2      1      
iter:   2  20:33:14  -3.42  -3.53  -626.535584    3      1      
iter:   3  20:36:18  -3.88  -3.05  -626.532105    3      1      
iter:   4  20:39:20  -4.19  -3.45  -626.529385    3      1      
iter:   5  20:42:21  -4.40  -3.65  -626.528831    3      1      
iter:   6  20:45:22  -4.73  -3.81  -626.528964    3      1      
iter:   7  20:48:19  -4.76  -3.99  -626.528877    3      1      
iter:   8  20:51:19  -5.07  -4.09  -626.528709    2      1      
iter:   9  20:54:20  -5.31  -4.30  -626.529596    2      1      
iter:  10  20:57:21  -5.60  -3.94  -626.528673    2      1      
iter:  11  21:00:21  -5.87  -4.32  -626.528627    3      1      
iter:  12  21:03:19  -6.25  -4.31  -626.528788    2      1      
iter:  13  21:06:19  -6.46  -4.67  -626.528678    2      1      
iter:  14  21:09:18  -6.46  -4.64  -626.528786    2      1      
iter:  15  21:12:18  -6.67  -4.74  -626.528713    2      1      
iter:  16  21:15:17  -7.16  -4.75  -626.528736    2      1      
iter:  17  21:18:15  -7.41  -4.84  -626.528786    2      1      

Converged after 17 iterations.

Dipole moment: (-59.246827, -28.048315, -0.863745) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +192.106515
Potential:     -402.803141
External:        +0.000000
XC:            -427.804416
Entropy (-ST):   -1.208305
Local:          +12.576409
--------------------------
Free energy:   -627.132938
Extrapolated:  -626.528786

Fermi level: -5.68743

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.61141    0.07080
  0   316     -5.56033    0.04869
  0   317     -5.53511    0.03978
  0   318     -5.50338    0.03045

  1   315     -5.81183    0.34501
  1   316     -5.80507    0.33969
  1   317     -5.78768    0.32514
  1   318     -5.71522    0.25291



Forces in eV/Ang:
  0 O     0.00000   -0.00842    0.77780
  1 Mo   -0.00000    0.05345   -3.09533
  2 Mo    0.00000   -0.00010    2.35723
  3 O     2.46793    0.00152   -0.41866
  4 O    -2.46793    0.00152   -0.41866
  5 O     0.00000   -0.02506    2.50347
  6 O    -0.00000    0.00229   -3.06579
  7 Mo    0.00000   -0.19880   -0.00546
  8 Mo   -0.00000    0.13685    0.29696
  9 O     2.61465    0.07137   -0.21507
 10 O    -2.61465    0.07137   -0.21507
 11 O     0.00000   -0.01361    2.20021
 12 O     0.00000   -0.00356   -0.01011
 13 Mo    0.00000    0.01196   -0.00057
 14 Mo   -0.00000    0.01933   -0.01794
 15 O    -0.00394    0.00750   -0.00237
 16 O     0.00394    0.00750   -0.00237
 17 O     0.00000   -0.00695    0.07676
 18 O     0.00000   -0.01284    0.01052
 19 Mo   -0.00000    0.10526    0.10817
 20 Mo   -0.00000    0.91715    0.44530
 21 O     0.00173    0.10977    0.24679
 22 O    -0.00173    0.10977    0.24679
 23 O     0.00000   -0.05303   -0.01828
 24 O    -0.00000    0.00550    0.79256
 25 Mo   -0.00000    0.00654   -3.09597
 26 Mo    0.00000   -0.00108    2.34474
 27 O     2.47022   -0.00318   -0.41642
 28 O    -2.47022   -0.00318   -0.41642
 29 O     0.00000   -0.00163    2.41424
 30 O     0.00000   -0.01865   -3.02598
 31 Mo   -0.00000    0.21742    0.01102
 32 Mo    0.00000   -0.18418    0.14457
 33 O     2.66262   -0.03915   -0.20139
 34 O    -2.66262   -0.03915   -0.20139
 35 O    -0.00000    0.08540    2.25203
 36 O    -0.00000    0.01730   -0.01699
 37 Mo   -0.00000    0.04495   -0.07130
 38 Mo    0.00000   -0.01429   -0.02147
 39 O     0.00493    0.00309    0.00062
 40 O    -0.00493    0.00309    0.00062
 41 O    -0.00000    0.01421   -0.01582
 42 O    -0.00000    0.03412    0.00280
 43 Mo    0.00000   -0.05197   -0.20472
 44 Mo    0.00000   -2.89042    3.50530
 45 O    -0.00091   -0.13935   -0.56113
 46 O     0.00091   -0.13935   -0.56113
 47 O    -0.00000    0.07013   -0.01134
 48 O     0.00000    0.00021    0.83216
 49 Mo    0.00000   -0.03708   -3.07935
 50 Mo    0.00000    0.00016    2.32399
 51 O     2.45922    0.00217   -0.42304
 52 O    -2.45922    0.00217   -0.42304
 53 O     0.00000   -0.01660    2.19856
 54 O    -0.00000    0.01274   -3.00569
 55 Mo    0.00000   -0.00639    0.21474
 56 Mo   -0.00000    0.09749   -1.06930
 57 O     2.54324   -0.04220   -0.23043
 58 O    -2.54324   -0.04220   -0.23043
 59 O     0.00000   -0.15267    2.22193
 60 O     0.00000   -0.00436    0.02502
 61 Mo    0.00000   -0.04634    0.02389
 62 Mo    0.00000   -0.00118   -0.04328
 63 O    -0.00024   -0.00134   -0.01086
 64 O     0.00024   -0.00134   -0.01086
 65 O    -0.00000    0.03479   -0.05275
 66 O     0.00000   -0.01541    0.04085
 67 Mo    0.00000   -0.16694   -0.13749
 68 Mo    0.00000   -0.06024    0.50814
 69 O    -0.09572   -0.10165    0.29014
 70 O     0.09572   -0.10165    0.29014
 71 O    -0.00000    0.09576    0.06617
 72 N     0.00000   -2.25159   -1.01089
 73 O    -0.00000    4.56141   -3.11182

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.550887   24.795366    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.566290   24.872706    ( 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  21:32:00  -2.53   +inf  -626.550408    3      1      
iter:   2  21:35:04  -3.40  -3.30  -626.587810    3      1      
iter:   3  21:38:07  -3.84  -2.86  -626.549875    3      1      
iter:   4  21:41:10  -3.97  -3.27  -626.548150    3      1      
iter:   5  21:44:09  -4.35  -3.71  -626.548201    3      1      
iter:   6  21:47:05  -4.72  -3.56  -626.547908    3      1      
iter:   7  21:50:07  -4.79  -3.82  -626.547452    3      1      
iter:   8  21:53:08  -4.92  -4.08  -626.548110    2      1      
iter:   9  21:56:08  -5.24  -3.91  -626.546727    2      1      
iter:  10  21:59:08  -5.46  -3.73  -626.547608    2      1      
iter:  11  22:02:07  -5.75  -4.38  -626.547427    2      1      
iter:  12  22:05:06  -6.26  -4.45  -626.547532    2      1      
iter:  13  22:08:06  -6.42  -4.42  -626.547333    2      1      
iter:  14  22:11:05  -6.56  -4.42  -626.547466    2      1      
iter:  15  22:14:03  -6.54  -4.74  -626.547339    2      1      
iter:  16  22:17:02  -6.86  -4.59  -626.547575    2      1      
iter:  17  22:20:02  -7.17  -4.65  -626.547508    2      1      
iter:  18  22:23:02  -7.34  -4.98  -626.547456    2      1      
iter:  19  22:26:01  -7.74  -5.19  -626.547539    2      1      

Converged after 19 iterations.

Dipole moment: (-59.246884, -28.051902, -0.876123) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +191.678129
Potential:     -402.484319
External:        +0.000000
XC:            -427.713060
Entropy (-ST):   -1.208530
Local:          +12.575975
--------------------------
Free energy:   -627.151804
Extrapolated:  -626.547539

Fermi level: -5.69958

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.62383    0.07093
  0   316     -5.57225    0.04860
  0   317     -5.54722    0.03976
  0   318     -5.51553    0.03044

  1   315     -5.82427    0.34523
  1   316     -5.81765    0.34003
  1   317     -5.79978    0.32509
  1   318     -5.72728    0.25280



Forces in eV/Ang:
  0 O     0.00000   -0.00843    0.77847
  1 Mo   -0.00000    0.05347   -3.09654
  2 Mo    0.00000   -0.00016    2.35646
  3 O     2.46731    0.00153   -0.41887
  4 O    -2.46731    0.00153   -0.41887
  5 O     0.00000   -0.02506    2.50317
  6 O    -0.00000    0.00232   -3.06646
  7 Mo    0.00000   -0.19856   -0.00574
  8 Mo   -0.00000    0.13681    0.29701
  9 O     2.61475    0.07135   -0.21519
 10 O    -2.61475    0.07135   -0.21519
 11 O     0.00000   -0.01359    2.20050
 12 O     0.00000   -0.00321   -0.01008
 13 Mo    0.00000    0.01002   -0.00164
 14 Mo   -0.00000    0.01901   -0.01894
 15 O    -0.00356    0.00745   -0.00219
 16 O     0.00356    0.00745   -0.00219
 17 O     0.00000   -0.00505    0.07524
 18 O     0.00000   -0.01184    0.01045
 19 Mo   -0.00000    0.09965    0.10990
 20 Mo   -0.00000    0.98811    0.25170
 21 O     0.00839    0.09921    0.24645
 22 O    -0.00839    0.09921    0.24645
 23 O     0.00000   -0.05133   -0.02042
 24 O    -0.00000    0.00550    0.79326
 25 Mo   -0.00000    0.00660   -3.09707
 26 Mo    0.00000   -0.00100    2.34405
 27 O     2.46963   -0.00319   -0.41661
 28 O    -2.46963   -0.00319   -0.41661
 29 O     0.00000   -0.00166    2.41371
 30 O     0.00000   -0.01850   -3.02668
 31 Mo   -0.00000    0.21727    0.01075
 32 Mo    0.00000   -0.18411    0.14457
 33 O     2.66267   -0.03912   -0.20152
 34 O    -2.66267   -0.03912   -0.20152
 35 O    -0.00000    0.08540    2.25175
 36 O    -0.00000    0.01695   -0.01765
 37 Mo   -0.00000    0.04181   -0.07534
 38 Mo    0.00000   -0.01354   -0.02224
 39 O     0.00567    0.00305    0.00128
 40 O    -0.00567    0.00305    0.00128
 41 O    -0.00000    0.01620   -0.00523
 42 O    -0.00000    0.03162    0.00256
 43 Mo    0.00000   -0.04830   -0.19852
 44 Mo    0.00000   -2.80357    3.78198
 45 O    -0.04021   -0.09523   -0.53028
 46 O     0.04021   -0.09523   -0.53028
 47 O    -0.00000    0.07238   -0.01702
 48 O     0.00000    0.00018    0.83292
 49 Mo    0.00000   -0.03712   -3.08045
 50 Mo    0.00000    0.00015    2.32313
 51 O     2.45859    0.00216   -0.42323
 52 O    -2.45859    0.00216   -0.42323
 53 O     0.00000   -0.01659    2.19824
 54 O    -0.00000    0.01261   -3.00615
 55 Mo    0.00000   -0.00654    0.21442
 56 Mo   -0.00000    0.09754   -1.06942
 57 O     2.54319   -0.04213   -0.23058
 58 O    -2.54319   -0.04213   -0.23058
 59 O     0.00000   -0.15263    2.22157
 60 O     0.00000   -0.00373    0.02458
 61 Mo    0.00000   -0.04713    0.02583
 62 Mo    0.00000   -0.00165   -0.04256
 63 O    -0.00006   -0.00103   -0.01017
 64 O     0.00006   -0.00103   -0.01017
 65 O    -0.00000    0.04350   -0.05267
 66 O     0.00000   -0.01602    0.03923
 67 Mo    0.00000   -0.16795   -0.12248
 68 Mo    0.00000   -0.11889    0.50264
 69 O    -0.09645   -0.10599    0.28856
 70 O     0.09645   -0.10599    0.28856
 71 O    -0.00000    0.09294    0.06184
 72 N     0.00000   -2.23139   -0.68602
 73 O    -0.00000    4.35686   -3.62066

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.565207   24.784166    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.595707   24.899810    ( 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  22:39:58  -2.51   +inf  -626.561497    2      1      
iter:   2  22:43:00  -3.12  -2.89  -626.940169    3      1      
iter:   3  22:46:00  -3.52  -2.35  -626.549024    3      1      
iter:   4  22:48:58  -3.90  -3.34  -626.549205    3      1      
iter:   5  22:51:59  -4.12  -3.32  -626.543854    3      1      
iter:   6  22:55:01  -4.57  -3.56  -626.545480    2      1      
iter:   7  22:58:00  -4.76  -3.72  -626.544065    3      1      
iter:   8  23:00:59  -4.81  -3.91  -626.544324    3      1      
iter:   9  23:03:59  -5.09  -4.06  -626.544755    2      1      
iter:  10  23:06:59  -5.30  -3.95  -626.543674    3      1      
iter:  11  23:10:00  -5.70  -3.89  -626.544070    2      1      
iter:  12  23:12:58  -6.01  -4.46  -626.544075    2      1      
iter:  13  23:15:59  -6.31  -4.42  -626.544039    2      1      
iter:  14  23:18:58  -6.58  -4.48  -626.544185    2      1      
iter:  15  23:21:57  -6.80  -4.67  -626.544148    2      1      
iter:  16  23:24:57  -6.82  -4.73  -626.544266    2      1      
iter:  17  23:27:56  -6.87  -4.57  -626.543985    2      1      
iter:  18  23:30:56  -7.19  -4.50  -626.544156    2      1      
iter:  19  23:33:53  -7.32  -5.06  -626.544111    2      1      
iter:  20  23:36:49  -7.72  -4.96  -626.544126    2      1      

Converged after 20 iterations.

Dipole moment: (-59.246958, -28.056361, -0.889758) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +191.391131
Potential:     -402.263130
External:        +0.000000
XC:            -427.636571
Entropy (-ST):   -1.209102
Local:          +12.568995
--------------------------
Free energy:   -627.148677
Extrapolated:  -626.544126

Fermi level: -5.71219

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.63635    0.07089
  0   316     -5.58529    0.04876
  0   317     -5.55981    0.03976
  0   318     -5.52821    0.03046

  1   315     -5.83700    0.34532
  1   316     -5.83006    0.33988
  1   317     -5.81256    0.32525
  1   318     -5.74015    0.25309



Forces in eV/Ang:
  0 O     0.00000   -0.00844    0.77871
  1 Mo   -0.00000    0.05351   -3.09608
  2 Mo    0.00000   -0.00022    2.35801
  3 O     2.46825    0.00153   -0.41833
  4 O    -2.46825    0.00153   -0.41833
  5 O     0.00000   -0.02511    2.50373
  6 O    -0.00000    0.00237   -3.06575
  7 Mo    0.00000   -0.19827   -0.00499
  8 Mo   -0.00000    0.13680    0.29805
  9 O     2.61474    0.07131   -0.21497
 10 O    -2.61474    0.07131   -0.21497
 11 O     0.00000   -0.01359    2.20038
 12 O     0.00000   -0.00291   -0.00977
 13 Mo    0.00000    0.00837   -0.00224
 14 Mo   -0.00000    0.01892   -0.01929
 15 O    -0.00403    0.00727   -0.00239
 16 O     0.00403    0.00727   -0.00239
 17 O     0.00000   -0.00291    0.07329
 18 O     0.00000   -0.01084    0.01043
 19 Mo   -0.00000    0.09431    0.11036
 20 Mo   -0.00000    1.03058   -0.00424
 21 O     0.01604    0.08718    0.24426
 22 O    -0.01604    0.08718    0.24426
 23 O     0.00000   -0.04955   -0.02310
 24 O    -0.00000    0.00548    0.79349
 25 Mo   -0.00000    0.00665   -3.09652
 26 Mo    0.00000   -0.00092    2.34564
 27 O     2.47061   -0.00319   -0.41608
 28 O    -2.47061   -0.00319   -0.41608
 29 O     0.00000   -0.00163    2.41400
 30 O     0.00000   -0.01845   -3.02602
 31 Mo   -0.00000    0.21705    0.01152
 32 Mo    0.00000   -0.18415    0.14542
 33 O     2.66257   -0.03906   -0.20130
 34 O    -2.66257   -0.03906   -0.20130
 35 O    -0.00000    0.08536    2.25095
 36 O    -0.00000    0.01650   -0.01822
 37 Mo   -0.00000    0.03890   -0.07654
 38 Mo    0.00000   -0.01328   -0.02182
 39 O     0.00582    0.00298    0.00116
 40 O    -0.00582    0.00298    0.00116
 41 O    -0.00000    0.01836    0.00423
 42 O    -0.00000    0.02937    0.00097
 43 Mo    0.00000   -0.04470   -0.19410
 44 Mo    0.00000   -2.72072    4.05300
 45 O    -0.07214   -0.05178   -0.49863
 46 O     0.07214   -0.05178   -0.49863
 47 O    -0.00000    0.07539   -0.02251
 48 O     0.00000    0.00017    0.83319
 49 Mo    0.00000   -0.03718   -3.07992
 50 Mo    0.00000    0.00014    2.32456
 51 O     2.45953    0.00217   -0.42268
 52 O    -2.45953    0.00217   -0.42268
 53 O     0.00000   -0.01660    2.19878
 54 O    -0.00000    0.01257   -3.00529
 55 Mo    0.00000   -0.00667    0.21501
 56 Mo   -0.00000    0.09766   -1.06875
 57 O     2.54309   -0.04208   -0.23035
 58 O    -2.54309   -0.04208   -0.23035
 59 O     0.00000   -0.15258    2.22082
 60 O     0.00000   -0.00324    0.02453
 61 Mo    0.00000   -0.04760    0.02758
 62 Mo    0.00000   -0.00172   -0.04108
 63 O    -0.00068   -0.00067   -0.01020
 64 O     0.00068   -0.00067   -0.01020
 65 O    -0.00000    0.05254   -0.05228
 66 O     0.00000   -0.01643    0.03705
 67 Mo    0.00000   -0.17003   -0.10702
 68 Mo    0.00000   -0.17630    0.49667
 69 O    -0.09810   -0.11191    0.28773
 70 O     0.09810   -0.11191    0.28773
 71 O    -0.00000    0.08986    0.05711
 72 N     0.00000   -2.21861   -0.48662
 73 O    -0.00000    4.21766   -3.98954

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.569109   24.774203    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.604342   24.907068    ( 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  00:02:57  -3.25   +inf  -626.562119    3      1      
iter:   2  00:06:00  -3.55  -3.04  -626.734925    4      1      
iter:   3  00:09:02  -3.96  -2.49  -626.547049    3      1      
iter:   4  00:12:01  -4.35  -3.20  -626.546802    3      1      
iter:   5  00:15:02  -4.67  -3.75  -626.545493    3      1      
iter:   6  00:18:02  -4.47  -3.80  -626.545027    3      1      
iter:   7  00:21:04  -4.84  -4.04  -626.545023    2      1      
iter:   8  00:24:03  -5.31  -4.22  -626.544632    2      1      
iter:   9  00:27:01  -5.72  -4.24  -626.545591    2      1      
iter:  10  00:30:00  -5.79  -3.93  -626.544721    2      1      
iter:  11  00:32:59  -5.86  -4.51  -626.544701    2      1      
iter:  12  00:36:00  -6.18  -4.58  -626.544677    2      1      
iter:  13  00:38:59  -6.53  -4.47  -626.544763    2      1      
iter:  14  00:41:57  -6.95  -4.90  -626.544715    2      1      
iter:  15  00:44:56  -7.14  -4.85  -626.544838    2      1      
iter:  16  00:47:56  -7.34  -4.81  -626.544753    2      1      
iter:  17  00:50:55  -7.59  -5.13  -626.544764    2      1      

Converged after 17 iterations.

Dipole moment: (-59.246946, -28.058919, -0.890126) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +192.079089
Potential:     -402.814699
External:        +0.000000
XC:            -427.757674
Entropy (-ST):   -1.209088
Local:          +12.553064
--------------------------
Free energy:   -627.149308
Extrapolated:  -626.544764

Fermi level: -5.71268

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.63699    0.07096
  0   316     -5.58575    0.04875
  0   317     -5.56037    0.03978
  0   318     -5.52874    0.03047

  1   315     -5.83764    0.34543
  1   316     -5.83063    0.33994
  1   317     -5.81314    0.32531
  1   318     -5.74064    0.25309



Forces in eV/Ang:
  0 O     0.00000   -0.00844    0.77863
  1 Mo   -0.00000    0.05357   -3.09660
  2 Mo    0.00000   -0.00024    2.35717
  3 O     2.46793    0.00157   -0.41852
  4 O    -2.46793    0.00157   -0.41852
  5 O     0.00000   -0.02512    2.50380
  6 O    -0.00000    0.00239   -3.06609
  7 Mo    0.00000   -0.19820   -0.00491
  8 Mo   -0.00000    0.13678    0.29768
  9 O     2.61502    0.07131   -0.21492
 10 O    -2.61502    0.07131   -0.21492
 11 O     0.00000   -0.01360    2.20091
 12 O     0.00000   -0.00277   -0.00912
 13 Mo    0.00000    0.00794   -0.00174
 14 Mo   -0.00000    0.01895   -0.01939
 15 O    -0.00412    0.00727   -0.00215
 16 O     0.00412    0.00727   -0.00215
 17 O     0.00000   -0.00156    0.06885
 18 O     0.00000   -0.01020    0.01112
 19 Mo   -0.00000    0.09255    0.11046
 20 Mo   -0.00000    1.00468   -0.37491
 21 O     0.02232    0.07731    0.24305
 22 O    -0.02232    0.07731    0.24305
 23 O     0.00000   -0.04965   -0.02296
 24 O    -0.00000    0.00546    0.79342
 25 Mo   -0.00000    0.00664   -3.09703
 26 Mo    0.00000   -0.00094    2.34484
 27 O     2.47029   -0.00324   -0.41626
 28 O    -2.47029   -0.00324   -0.41626
 29 O     0.00000   -0.00164    2.41402
 30 O     0.00000   -0.01844   -3.02638
 31 Mo   -0.00000    0.21697    0.01150
 32 Mo    0.00000   -0.18418    0.14514
 33 O     2.66283   -0.03906   -0.20124
 34 O    -2.66283   -0.03906   -0.20124
 35 O    -0.00000    0.08536    2.25139
 36 O    -0.00000    0.01623   -0.01808
 37 Mo   -0.00000    0.03675   -0.07621
 38 Mo    0.00000   -0.01291   -0.02133
 39 O     0.00592    0.00291    0.00149
 40 O    -0.00592    0.00291    0.00149
 41 O    -0.00000    0.01977    0.00711
 42 O    -0.00000    0.02930    0.00082
 43 Mo    0.00000   -0.04297   -0.19510
 44 Mo    0.00000   -2.70137    4.13921
 45 O    -0.07291   -0.02970   -0.49295
 46 O     0.07291   -0.02970   -0.49295
 47 O    -0.00000    0.07654   -0.02241
 48 O     0.00000    0.00017    0.83313
 49 Mo    0.00000   -0.03720   -3.08041
 50 Mo    0.00000    0.00018    2.32373
 51 O     2.45925    0.00216   -0.42287
 52 O    -2.45925    0.00216   -0.42287
 53 O     0.00000   -0.01657    2.19889
 54 O    -0.00000    0.01257   -3.00563
 55 Mo    0.00000   -0.00669    0.21509
 56 Mo   -0.00000    0.09770   -1.06907
 57 O     2.54331   -0.04205   -0.23034
 58 O    -2.54331   -0.04205   -0.23034
 59 O     0.00000   -0.15256    2.22124
 60 O     0.00000   -0.00296    0.02464
 61 Mo    0.00000   -0.04725    0.02963
 62 Mo    0.00000   -0.00201   -0.04042
 63 O    -0.00064   -0.00057   -0.00976
 64 O     0.00064   -0.00057   -0.00976
 65 O    -0.00000    0.05534   -0.05198
 66 O     0.00000   -0.01748    0.03710
 67 Mo    0.00000   -0.17188   -0.10532
 68 Mo    0.00000   -0.19878    0.49288
 69 O    -0.09863   -0.11341    0.28902
 70 O     0.09863   -0.11341    0.28902
 71 O    -0.00000    0.08962    0.05634
 72 N     0.00000   -2.18743   -0.02829
 73 O    -0.00000    4.15483   -4.12730

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.563948   24.776550    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.589063   24.888599    ( 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  01:22:18  -2.97   +inf  -626.591176    3      1      
iter:   2  01:25:19  -3.38  -2.97  -626.881125    3      1      
iter:   3  01:28:20  -3.78  -2.39  -626.569108    3      1      
iter:   4  01:31:18  -4.09  -3.20  -626.570611    3      1      
iter:   5  01:34:17  -4.42  -3.44  -626.566496    3      1      
iter:   6  01:37:18  -4.85  -3.79  -626.566072    2      1      
iter:   7  01:40:18  -5.09  -3.96  -626.565980    3      1      
iter:   8  01:43:17  -5.24  -4.10  -626.565706    2      1      
iter:   9  01:46:16  -5.56  -4.29  -626.565766    2      1      
iter:  10  01:49:15  -5.64  -4.28  -626.565150    2      1      
iter:  11  01:52:14  -6.14  -4.10  -626.565976    2      1      
iter:  12  01:55:13  -6.38  -4.19  -626.565594    2      1      
iter:  13  01:58:13  -6.73  -4.72  -626.565665    2      1      
iter:  14  02:01:12  -6.76  -4.61  -626.565603    2      1      
iter:  15  02:04:13  -6.97  -4.88  -626.565606    2      1      
iter:  16  02:07:10  -7.20  -4.93  -626.565645    2      1      
iter:  17  02:10:08  -7.43  -4.84  -626.565494    2      1      

Converged after 17 iterations.

Dipole moment: (-59.246817, -28.057488, -0.878224) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +192.809411
Potential:     -403.405266
External:        +0.000000
XC:            -427.918692
Entropy (-ST):   -1.208921
Local:          +12.553514
--------------------------
Free energy:   -627.169954
Extrapolated:  -626.565494

Fermi level: -5.70073

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.62475    0.07082
  0   316     -5.57424    0.04892
  0   317     -5.54848    0.03980
  0   318     -5.51675    0.03046

  1   315     -5.82537    0.34519
  1   316     -5.81830    0.33963
  1   317     -5.80127    0.32538
  1   318     -5.72893    0.25335



Forces in eV/Ang:
  0 O     0.00000   -0.00844    0.77786
  1 Mo   -0.00000    0.05357   -3.09508
  2 Mo    0.00000   -0.00019    2.35896
  3 O     2.46920    0.00153   -0.41795
  4 O    -2.46920    0.00153   -0.41795
  5 O     0.00000   -0.02514    2.50462
  6 O    -0.00000    0.00238   -3.06460
  7 Mo    0.00000   -0.19832   -0.00383
  8 Mo   -0.00000    0.13681    0.29872
  9 O     2.61475    0.07134   -0.21448
 10 O    -2.61475    0.07134   -0.21448
 11 O     0.00000   -0.01361    2.20066
 12 O     0.00000   -0.00298   -0.00904
 13 Mo    0.00000    0.00960   -0.00101
 14 Mo   -0.00000    0.01929   -0.01989
 15 O    -0.00473    0.00736   -0.00224
 16 O     0.00473    0.00736   -0.00224
 17 O     0.00000   -0.00231    0.06955
 18 O     0.00000   -0.01080    0.01099
 19 Mo   -0.00000    0.09662    0.10956
 20 Mo   -0.00000    0.97967   -0.36243
 21 O     0.01967    0.08175    0.24177
 22 O    -0.01967    0.08175    0.24177
 23 O     0.00000   -0.04975   -0.01897
 24 O    -0.00000    0.00548    0.79263
 25 Mo   -0.00000    0.00662   -3.09557
 26 Mo    0.00000   -0.00096    2.34657
 27 O     2.47153   -0.00321   -0.41569
 28 O    -2.47153   -0.00321   -0.41569
 29 O     0.00000   -0.00157    2.41490
 30 O     0.00000   -0.01858   -3.02485
 31 Mo   -0.00000    0.21701    0.01250
 32 Mo    0.00000   -0.18422    0.14603
 33 O     2.66257   -0.03906   -0.20075
 34 O    -2.66257   -0.03906   -0.20075
 35 O    -0.00000    0.08538    2.25140
 36 O    -0.00000    0.01638   -0.01769
 37 Mo   -0.00000    0.03846   -0.07452
 38 Mo    0.00000   -0.01344   -0.02205
 39 O     0.00518    0.00293    0.00081
 40 O    -0.00518    0.00293    0.00081
 41 O    -0.00000    0.01745   -0.00035
 42 O    -0.00000    0.03097    0.00167
 43 Mo    0.00000   -0.04672   -0.20038
 44 Mo    0.00000   -2.72863    3.94383
 45 O    -0.05117   -0.05331   -0.51663
 46 O     0.05117   -0.05331   -0.51663
 47 O    -0.00000    0.07495   -0.01793
 48 O     0.00000    0.00017    0.83229
 49 Mo    0.00000   -0.03721   -3.07896
 50 Mo    0.00000    0.00016    2.32556
 51 O     2.46050    0.00217   -0.42231
 52 O    -2.46050    0.00217   -0.42231
 53 O     0.00000   -0.01662    2.19970
 54 O    -0.00000    0.01269   -3.00427
 55 Mo    0.00000   -0.00661    0.21613
 56 Mo   -0.00000    0.09768   -1.06813
 57 O     2.54310   -0.04210   -0.22983
 58 O    -2.54310   -0.04210   -0.22983
 59 O     0.00000   -0.15260    2.22128
 60 O     0.00000   -0.00327    0.02488
 61 Mo    0.00000   -0.04724    0.02836
 62 Mo    0.00000   -0.00165   -0.04149
 63 O    -0.00109   -0.00085   -0.01043
 64 O     0.00109   -0.00085   -0.01043
 65 O    -0.00000    0.05141   -0.05141
 66 O     0.00000   -0.01750    0.03861
 67 Mo    0.00000   -0.17052   -0.11658
 68 Mo    0.00000   -0.17059    0.49390
 69 O    -0.09486   -0.10826    0.28965
 70 O     0.09486   -0.10826    0.28965
 71 O    -0.00000    0.09079    0.06022
 72 N     0.00000   -2.22937   -0.12115
 73 O    -0.00000    4.26485   -3.91593

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo OO             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.558003   24.781363    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.563664   24.857698    ( 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  02:30:19  -2.57   +inf  -626.629995    4      1      
iter:   2  02:33:23  -3.33  -2.88  -626.611619    4      1      
iter:   3  02:36:27  -3.78  -2.81  -626.592882    3      1      
iter:   4  02:39:31  -3.66  -3.18  -626.623138    3      1      
iter:   5  02:42:35  -3.94  -2.75  -626.585932    3      1      
iter:   6  02:45:40  -4.66  -3.31  -626.580746    3      1      
iter:   7  02:48:43  -4.72  -3.81  -626.579816    3      1      
iter:   8  02:51:45  -4.84  -4.00  -626.579523    2      1      
iter:   9  02:54:45  -5.16  -4.00  -626.579815    3      1      
iter:  10  02:57:44  -5.27  -4.06  -626.579740    3      1      
iter:  11  03:00:46  -5.57  -4.08  -626.579029    3      1      
iter:  12  03:03:47  -5.98  -3.91  -626.579834    2      1      
iter:  13  03:06:48  -6.49  -4.28  -626.579655    2      1      
iter:  14  03:09:48  -6.38  -4.55  -626.579580    2      1      
iter:  15  03:12:44  -6.55  -4.64  -626.579656    2      1      
iter:  16  03:15:42  -6.79  -4.73  -626.579563    2      1      
iter:  17  03:18:41  -7.06  -4.72  -626.579652    2      1      
iter:  18  03:21:30  -7.27  -4.81  -626.579592    2      1      
iter:  19  03:24:19  -7.65  -5.08  -626.579554    2      1      

Converged after 19 iterations.

Dipole moment: (-59.246670, -28.054886, -0.857820) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +193.956030
Potential:     -404.317012
External:        +0.000000
XC:            -428.168653
Entropy (-ST):   -1.208197
Local:          +12.554179
--------------------------
Free energy:   -627.183653
Extrapolated:  -626.579554

Fermi level: -5.68126

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.60536    0.07086
  0   316     -5.55449    0.04881
  0   317     -5.52913    0.03984
  0   318     -5.49720    0.03044

  1   315     -5.80571    0.34505
  1   316     -5.79889    0.33969
  1   317     -5.78171    0.32531
  1   318     -5.70931    0.25319



Forces in eV/Ang:
  0 O     0.00000   -0.00843    0.77757
  1 Mo   -0.00000    0.05355   -3.09415
  2 Mo    0.00000   -0.00011    2.35865
  3 O     2.46872    0.00152   -0.41810
  4 O    -2.46872    0.00152   -0.41810
  5 O     0.00000   -0.02512    2.50412
  6 O    -0.00000    0.00239   -3.06514
  7 Mo    0.00000   -0.19855   -0.00460
  8 Mo   -0.00000    0.13678    0.29775
  9 O     2.61476    0.07139   -0.21465
 10 O    -2.61476    0.07139   -0.21465
 11 O     0.00000   -0.01366    2.20086
 12 O     0.00000   -0.00333   -0.00941
 13 Mo    0.00000    0.01216    0.00024
 14 Mo   -0.00000    0.01959   -0.01930
 15 O    -0.00461    0.00744   -0.00185
 16 O     0.00461    0.00744   -0.00185
 17 O     0.00000   -0.00430    0.07081
 18 O     0.00000   -0.01158    0.01110
 19 Mo   -0.00000    0.10266    0.10696
 20 Mo   -0.00000    0.94221   -0.29980
 21 O     0.01503    0.09013    0.24363
 22 O    -0.01503    0.09013    0.24363
 23 O     0.00000   -0.05083   -0.01337
 24 O    -0.00000    0.00548    0.79232
 25 Mo   -0.00000    0.00658   -3.09472
 26 Mo    0.00000   -0.00105    2.34620
 27 O     2.47101   -0.00321   -0.41583
 28 O    -2.47101   -0.00321   -0.41583
 29 O     0.00000   -0.00158    2.41466
 30 O     0.00000   -0.01864   -3.02531
 31 Mo   -0.00000    0.21711    0.01154
 32 Mo    0.00000   -0.18420    0.14507
 33 O     2.66269   -0.03911   -0.20094
 34 O    -2.66269   -0.03911   -0.20094
 35 O    -0.00000    0.08547    2.25214
 36 O    -0.00000    0.01682   -0.01719
 37 Mo   -0.00000    0.04135   -0.07222
 38 Mo    0.00000   -0.01361   -0.02229
 39 O     0.00474    0.00308    0.00087
 40 O    -0.00474    0.00308    0.00087
 41 O    -0.00000    0.01525   -0.01168
 42 O    -0.00000    0.03350    0.00371
 43 Mo    0.00000   -0.05071   -0.20852
 44 Mo    0.00000   -2.78038    3.58410
 45 O    -0.01479   -0.09472   -0.54990
 46 O     0.01479   -0.09472   -0.54990
 47 O    -0.00000    0.07095   -0.00811
 48 O     0.00000    0.00020    0.83196
 49 Mo    0.00000   -0.03718   -3.07808
 50 Mo    0.00000    0.00017    2.32537
 51 O     2.46001    0.00218   -0.42246
 52 O    -2.46001    0.00218   -0.42246
 53 O     0.00000   -0.01659    2.19920
 54 O    -0.00000    0.01270   -3.00501
 55 Mo    0.00000   -0.00643    0.21545
 56 Mo   -0.00000    0.09756   -1.06874
 57 O     2.54316   -0.04215   -0.23001
 58 O    -2.54316   -0.04215   -0.23001
 59 O     0.00000   -0.15268    2.22201
 60 O     0.00000   -0.00350    0.02513
 61 Mo    0.00000   -0.04746    0.02828
 62 Mo    0.00000   -0.00170   -0.04271
 63 O    -0.00072   -0.00121   -0.01038
 64 O     0.00072   -0.00121   -0.01038
 65 O    -0.00000    0.04486   -0.05132
 66 O     0.00000   -0.01727    0.04130
 67 Mo    0.00000   -0.16940   -0.13499
 68 Mo    0.00000   -0.12749    0.50031
 69 O    -0.09047   -0.10010    0.29036
 70 O     0.09047   -0.10010    0.29036
 71 O    -0.00000    0.09460    0.06651
 72 N     0.00000   -2.24894   -0.28607
 73 O    -0.00000    4.42641   -3.35699

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo OO             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.563387   24.781620    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.562331   24.851078    ( 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  03:30:56  -3.80   +inf  -626.591841    3      1      
iter:   2  03:34:00  -4.19  -3.26  -626.600707    3      1      
iter:   3  03:37:04  -4.39  -2.87  -626.592574    2      1      
iter:   4  03:40:08  -4.80  -3.22  -626.584000    3      1      
iter:   5  03:43:11  -5.06  -3.63  -626.583648    3      1      
iter:   6  03:46:13  -5.40  -4.05  -626.583274    2      1      
iter:   7  03:49:14  -5.61  -4.34  -626.583267    2      1      
iter:   8  03:52:15  -5.69  -4.45  -626.583009    2      1      
iter:   9  03:55:13  -6.04  -4.38  -626.583272    2      1      
iter:  10  03:58:15  -6.28  -4.48  -626.582977    2      1      
iter:  11  04:01:13  -6.33  -4.41  -626.583400    2      1      
iter:  12  04:04:12  -6.57  -4.30  -626.583144    2      1      
iter:  13  04:07:10  -7.06  -4.96  -626.583173    2      1      
iter:  14  04:10:07  -7.17  -4.91  -626.583121    2      1      
iter:  15  04:13:05  -7.39  -5.18  -626.583138    2      1      
iter:  16  04:16:03  -7.86  -5.14  -626.583135    2      1      

Converged after 16 iterations.

Dipole moment: (-59.246585, -28.055335, -0.851623) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +194.298370
Potential:     -404.591304
External:        +0.000000
XC:            -428.239663
Entropy (-ST):   -1.207871
Local:          +12.553398
--------------------------
Free energy:   -627.187070
Extrapolated:  -626.583135

Fermi level: -5.67569

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.59994    0.07093
  0   316     -5.54869    0.04872
  0   317     -5.52358    0.03985
  0   318     -5.49159    0.03043

  1   315     -5.80016    0.34506
  1   316     -5.79355    0.33987
  1   317     -5.77605    0.32524
  1   318     -5.70362    0.25306



Forces in eV/Ang:
  0 O     0.00000   -0.00843    0.77720
  1 Mo   -0.00000    0.05353   -3.09499
  2 Mo    0.00000   -0.00010    2.35740
  3 O     2.46826    0.00150   -0.41858
  4 O    -2.46826    0.00150   -0.41858
  5 O     0.00000   -0.02511    2.50384
  6 O    -0.00000    0.00239   -3.06563
  7 Mo    0.00000   -0.19863   -0.00502
  8 Mo   -0.00000    0.13678    0.29747
  9 O     2.61483    0.07142   -0.21483
 10 O    -2.61483    0.07142   -0.21483
 11 O     0.00000   -0.01366    2.20121
 12 O     0.00000   -0.00338   -0.00981
 13 Mo    0.00000    0.01244   -0.00041
 14 Mo   -0.00000    0.01970   -0.01988
 15 O    -0.00426    0.00763   -0.00199
 16 O     0.00426    0.00763   -0.00199
 17 O     0.00000   -0.00452    0.07142
 18 O     0.00000   -0.01166    0.01111
 19 Mo   -0.00000    0.10451    0.10768
 20 Mo   -0.00000    0.93844   -0.27605
 21 O     0.01434    0.09265    0.24716
 22 O    -0.01434    0.09265    0.24716
 23 O     0.00000   -0.05237   -0.01109
 24 O    -0.00000    0.00551    0.79196
 25 Mo   -0.00000    0.00659   -3.09557
 26 Mo    0.00000   -0.00104    2.34492
 27 O     2.47053   -0.00319   -0.41631
 28 O    -2.47053   -0.00319   -0.41631
 29 O     0.00000   -0.00159    2.41441
 30 O     0.00000   -0.01861   -3.02579
 31 Mo   -0.00000    0.21715    0.01108
 32 Mo    0.00000   -0.18415    0.14471
 33 O     2.66278   -0.03913   -0.20111
 34 O    -2.66278   -0.03913   -0.20111
 35 O    -0.00000    0.08552    2.25248
 36 O    -0.00000    0.01707   -0.01729
 37 Mo   -0.00000    0.04206   -0.07301
 38 Mo    0.00000   -0.01362   -0.02334
 39 O     0.00480    0.00305    0.00080
 40 O    -0.00480    0.00305    0.00080
 41 O    -0.00000    0.01412   -0.01453
 42 O    -0.00000    0.03376    0.00499
 43 Mo    0.00000   -0.05391   -0.21328
 44 Mo    0.00000   -2.75116    3.47089
 45 O    -0.00762   -0.10393   -0.56571
 46 O     0.00762   -0.10393   -0.56571
 47 O    -0.00000    0.07077   -0.00750
 48 O     0.00000    0.00019    0.83163
 49 Mo    0.00000   -0.03717   -3.07893
 50 Mo    0.00000    0.00015    2.32415
 51 O     2.45950    0.00218   -0.42296
 52 O    -2.45950    0.00218   -0.42296
 53 O     0.00000   -0.01659    2.19894
 54 O    -0.00000    0.01267   -3.00555
 55 Mo    0.00000   -0.00640    0.21506
 56 Mo   -0.00000    0.09747   -1.06905
 57 O     2.54320   -0.04215   -0.23020
 58 O    -2.54320   -0.04215   -0.23020
 59 O     0.00000   -0.15271    2.22224
 60 O     0.00000   -0.00348    0.02487
 61 Mo    0.00000   -0.04777    0.02833
 62 Mo    0.00000   -0.00184   -0.04376
 63 O    -0.00038   -0.00132   -0.01051
 64 O     0.00038   -0.00132   -0.01051
 65 O    -0.00000    0.04498   -0.05220
 66 O     0.00000   -0.01713    0.04222
 67 Mo    0.00000   -0.16803   -0.13959
 68 Mo    0.00000   -0.12914    0.50631
 69 O    -0.08932   -0.09719    0.28913
 70 O     0.08932   -0.09719    0.28913
 71 O    -0.00000    0.09562    0.06803
 72 N     0.00000   -2.32391   -0.30075
 73 O    -0.00000    4.45101   -3.22794

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo OO             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.572333   24.779689    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.567205   24.849805    ( 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  04:33:18  -3.76   +inf  -626.591812    3      1      
iter:   2  04:36:22  -4.01  -3.30  -626.669915    3      1      
iter:   3  04:39:27  -4.36  -2.70  -626.588720    3      1      
iter:   4  04:42:30  -4.71  -3.68  -626.589149    3      1      
iter:   5  04:45:33  -5.10  -3.96  -626.588750    3      1      
iter:   6  04:48:34  -5.40  -4.22  -626.588711    2      1      
iter:   7  04:51:33  -5.55  -4.40  -626.588672    2      1      
iter:   8  04:54:34  -5.79  -4.60  -626.588706    2      1      
iter:   9  04:57:35  -5.97  -4.55  -626.588223    2      1      
iter:  10  05:00:37  -6.26  -4.15  -626.588639    2      1      
iter:  11  05:03:38  -6.43  -4.65  -626.588698    2      1      
iter:  12  05:06:37  -6.68  -4.58  -626.588600    2      1      
iter:  13  05:09:37  -7.07  -5.08  -626.588623    1      1      
iter:  14  05:12:34  -7.35  -5.06  -626.588595    2      1      
iter:  15  05:15:32  -7.48  -5.23  -626.588640    2      1      

Converged after 15 iterations.

Dipole moment: (-59.246527, -28.057050, -0.848188) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +194.557972
Potential:     -404.800956
External:        +0.000000
XC:            -428.292680
Entropy (-ST):   -1.207658
Local:          +12.550853
--------------------------
Free energy:   -627.192469
Extrapolated:  -626.588640

Fermi level: -5.67258

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.59699    0.07101
  0   316     -5.54550    0.04869
  0   317     -5.52051    0.03986
  0   318     -5.48850    0.03043

  1   315     -5.79710    0.34510
  1   316     -5.79052    0.33993
  1   317     -5.77301    0.32529
  1   318     -5.70052    0.25306



Forces in eV/Ang:
  0 O     0.00000   -0.00842    0.77701
  1 Mo   -0.00000    0.05356   -3.09572
  2 Mo    0.00000   -0.00010    2.35651
  3 O     2.46796    0.00150   -0.41894
  4 O    -2.46796    0.00150   -0.41894
  5 O     0.00000   -0.02511    2.50348
  6 O    -0.00000    0.00241   -3.06614
  7 Mo    0.00000   -0.19863   -0.00517
  8 Mo   -0.00000    0.13679    0.29733
  9 O     2.61503    0.07142   -0.21489
 10 O    -2.61503    0.07142   -0.21489
 11 O     0.00000   -0.01368    2.20163
 12 O     0.00000   -0.00331   -0.00988
 13 Mo    0.00000    0.01250   -0.00031
 14 Mo   -0.00000    0.01971   -0.01978
 15 O    -0.00424    0.00763   -0.00174
 16 O     0.00424    0.00763   -0.00174
 17 O     0.00000   -0.00453    0.07221
 18 O     0.00000   -0.01140    0.01130
 19 Mo   -0.00000    0.10507    0.10679
 20 Mo   -0.00000    0.96184   -0.30006
 21 O     0.01504    0.09312    0.24907
 22 O    -0.01504    0.09312    0.24907
 23 O     0.00000   -0.05198   -0.00996
 24 O    -0.00000    0.00550    0.79178
 25 Mo   -0.00000    0.00660   -3.09629
 26 Mo    0.00000   -0.00104    2.34403
 27 O     2.47022   -0.00320   -0.41667
 28 O    -2.47022   -0.00320   -0.41667
 29 O     0.00000   -0.00160    2.41404
 30 O     0.00000   -0.01860   -3.02626
 31 Mo   -0.00000    0.21713    0.01083
 32 Mo    0.00000   -0.18414    0.14445
 33 O     2.66303   -0.03913   -0.20117
 34 O    -2.66303   -0.03913   -0.20117
 35 O    -0.00000    0.08556    2.25280
 36 O    -0.00000    0.01718   -0.01716
 37 Mo   -0.00000    0.04253   -0.07332
 38 Mo    0.00000   -0.01351   -0.02348
 39 O     0.00488    0.00306    0.00106
 40 O    -0.00488    0.00306    0.00106
 41 O    -0.00000    0.01377   -0.01642
 42 O    -0.00000    0.03351    0.00582
 43 Mo    0.00000   -0.05563   -0.21519
 44 Mo    0.00000   -2.71610    3.42005
 45 O    -0.01053   -0.10334   -0.56586
 46 O     0.01053   -0.10334   -0.56586
 47 O    -0.00000    0.07078   -0.00640
 48 O     0.00000    0.00018    0.83148
 49 Mo    0.00000   -0.03721   -3.07964
 50 Mo    0.00000    0.00014    2.32326
 51 O     2.45919    0.00219   -0.42333
 52 O    -2.45919    0.00219   -0.42333
 53 O     0.00000   -0.01657    2.19855
 54 O    -0.00000    0.01267   -3.00606
 55 Mo    0.00000   -0.00640    0.21491
 56 Mo   -0.00000    0.09742   -1.06932
 57 O     2.54337   -0.04213   -0.23026
 58 O    -2.54337   -0.04213   -0.23026
 59 O     0.00000   -0.15272    2.22254
 60 O     0.00000   -0.00336    0.02493
 61 Mo    0.00000   -0.04847    0.02940
 62 Mo    0.00000   -0.00195   -0.04367
 63 O    -0.00038   -0.00129   -0.01026
 64 O     0.00038   -0.00129   -0.01026
 65 O    -0.00000    0.04763   -0.05239
 66 O     0.00000   -0.01706    0.04260
 67 Mo    0.00000   -0.16791   -0.13956
 68 Mo    0.00000   -0.14335    0.50932
 69 O    -0.08680   -0.09503    0.28862
 70 O     0.08680   -0.09503    0.28862
 71 O    -0.00000    0.09548    0.06837
 72 N     0.00000   -2.35071   -0.23403
 73 O    -0.00000    4.45299   -3.19656

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo OO             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.575452   24.778336    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.570763   24.852321    ( 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  05:24:30  -4.31   +inf  -626.588490    3      1      
iter:   2  05:27:33  -4.45  -3.44  -626.620749    3      1      
iter:   3  05:30:36  -4.67  -2.92  -626.589394    2      1      
iter:   4  05:33:39  -5.35  -3.56  -626.589308    3      1      
iter:   5  05:36:40  -5.72  -4.63  -626.589128    2      1      
iter:   6  05:39:40  -6.11  -4.58  -626.589299    2      1      
iter:   7  05:42:39  -6.39  -4.80  -626.589269    2      1      
iter:   8  05:45:39  -6.60  -4.96  -626.589261    2      1      
iter:   9  05:48:41  -6.86  -5.11  -626.589317    2      1      
iter:  10  05:51:42  -7.01  -4.94  -626.589116    2      1      
iter:  11  05:54:43  -7.41  -4.63  -626.589271    2      1      

Converged after 11 iterations.

Dipole moment: (-59.246531, -28.057912, -0.848563) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +194.532966
Potential:     -404.780702
External:        +0.000000
XC:            -428.288706
Entropy (-ST):   -1.207723
Local:          +12.551033
--------------------------
Free energy:   -627.193132
Extrapolated:  -626.589271

Fermi level: -5.67276

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.59708    0.07097
  0   316     -5.54569    0.04869
  0   317     -5.52071    0.03986
  0   318     -5.48865    0.03043

  1   315     -5.79727    0.34508
  1   316     -5.79081    0.34001
  1   317     -5.77304    0.32516
  1   318     -5.70065    0.25301



Forces in eV/Ang:
  0 O     0.00000   -0.00843    0.77717
  1 Mo   -0.00000    0.05356   -3.09450
  2 Mo    0.00000   -0.00010    2.35786
  3 O     2.46827    0.00151   -0.41847
  4 O    -2.46827    0.00151   -0.41847
  5 O     0.00000   -0.02510    2.50387
  6 O    -0.00000    0.00242   -3.06525
  7 Mo    0.00000   -0.19858   -0.00561
  8 Mo   -0.00000    0.13675    0.29728
  9 O     2.61460    0.07146   -0.21523
 10 O    -2.61460    0.07146   -0.21523
 11 O     0.00000   -0.01367    2.20073
 12 O     0.00000   -0.00328   -0.01074
 13 Mo    0.00000    0.01243   -0.00119
 14 Mo   -0.00000    0.01975   -0.02065
 15 O    -0.00418    0.00770   -0.00235
 16 O     0.00418    0.00770   -0.00235
 17 O     0.00000   -0.00453    0.07192
 18 O     0.00000   -0.01123    0.01079
 19 Mo   -0.00000    0.10425    0.10551
 20 Mo   -0.00000    0.97511   -0.33098
 21 O     0.01508    0.09271    0.24909
 22 O    -0.01508    0.09271    0.24909
 23 O     0.00000   -0.05232   -0.00999
 24 O    -0.00000    0.00550    0.79193
 25 Mo   -0.00000    0.00661   -3.09503
 26 Mo    0.00000   -0.00104    2.34542
 27 O     2.47054   -0.00321   -0.41619
 28 O    -2.47054   -0.00321   -0.41619
 29 O     0.00000   -0.00162    2.41443
 30 O     0.00000   -0.01858   -3.02537
 31 Mo   -0.00000    0.21710    0.01039
 32 Mo    0.00000   -0.18407    0.14429
 33 O     2.66255   -0.03915   -0.20150
 34 O    -2.66255   -0.03915   -0.20150
 35 O    -0.00000    0.08560    2.25174
 36 O    -0.00000    0.01716   -0.01807
 37 Mo   -0.00000    0.04227   -0.07475
 38 Mo    0.00000   -0.01334   -0.02456
 39 O     0.00497    0.00298    0.00060
 40 O    -0.00497    0.00298    0.00060
 41 O    -0.00000    0.01417   -0.01546
 42 O    -0.00000    0.03322    0.00582
 43 Mo    0.00000   -0.05471   -0.21550
 44 Mo    0.00000   -2.70759    3.44635
 45 O    -0.01598   -0.09778   -0.56266
 46 O     0.01598   -0.09778   -0.56266
 47 O    -0.00000    0.07013   -0.00667
 48 O     0.00000    0.00018    0.83161
 49 Mo    0.00000   -0.03722   -3.07838
 50 Mo    0.00000    0.00015    2.32463
 51 O     2.45950    0.00219   -0.42287
 52 O    -2.45950    0.00219   -0.42287
 53 O     0.00000   -0.01658    2.19891
 54 O    -0.00000    0.01265   -3.00515
 55 Mo    0.00000   -0.00642    0.21449
 56 Mo   -0.00000    0.09742   -1.06949
 57 O     2.54297   -0.04214   -0.23060
 58 O    -2.54297   -0.04214   -0.23060
 59 O     0.00000   -0.15276    2.22146
 60 O     0.00000   -0.00325    0.02413
 61 Mo    0.00000   -0.04870    0.02898
 62 Mo    0.00000   -0.00211   -0.04439
 63 O    -0.00029   -0.00128   -0.01072
 64 O     0.00029   -0.00128   -0.01072
 65 O    -0.00000    0.04891   -0.05303
 66 O     0.00000   -0.01713    0.04232
 67 Mo    0.00000   -0.16767   -0.13985
 68 Mo    0.00000   -0.15093    0.50817
 69 O    -0.08682   -0.09568    0.28740
 70 O     0.08682   -0.09568    0.28740
 71 O    -0.00000    0.09604    0.06784
 72 N     0.00000   -2.34610   -0.18561
 73 O    -0.00000    4.42503   -3.24711

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo OO             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.576761   24.777893    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.572045   24.853949    ( 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  06:15:42  -4.86   +inf  -626.587843    3      1      
iter:   2  06:18:46  -4.14  -3.32  -626.670278    3      1      
iter:   3  06:21:50  -4.32  -2.70  -626.586797    3      1      
iter:   4  06:24:55  -4.91  -4.07  -626.586646    3      1      
iter:   5  06:28:00  -5.50  -4.53  -626.586496    2      1      
iter:   6  06:31:04  -5.88  -4.65  -626.586618    2      1      
iter:   7  06:34:09  -6.23  -5.00  -626.586592    2      1      
iter:   8  06:37:12  -6.57  -5.03  -626.586654    2      1      
iter:   9  06:40:14  -6.78  -5.13  -626.586588    2      1      
iter:  10  06:43:17  -7.24  -4.99  -626.586648    2      1      
iter:  11  06:46:17  -7.45  -5.13  -626.586621    2      1      

Converged after 11 iterations.

Dipole moment: (-59.246551, -28.058479, -0.849637) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +194.482907
Potential:     -404.741218
External:        +0.000000
XC:            -428.277106
Entropy (-ST):   -1.207788
Local:          +12.552690
--------------------------
Free energy:   -627.190515
Extrapolated:  -626.586621

Fermi level: -5.67378

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.59811    0.07097
  0   316     -5.54683    0.04875
  0   317     -5.52171    0.03986
  0   318     -5.48971    0.03044

  1   315     -5.79828    0.34509
  1   316     -5.79162    0.33985
  1   317     -5.77422    0.32530
  1   318     -5.70178    0.25314



Forces in eV/Ang:
  0 O     0.00000   -0.00842    0.77698
  1 Mo   -0.00000    0.05360   -3.09482
  2 Mo    0.00000   -0.00011    2.35765
  3 O     2.46838    0.00151   -0.41851
  4 O    -2.46838    0.00151   -0.41851
  5 O     0.00000   -0.02512    2.50397
  6 O    -0.00000    0.00243   -3.06561
  7 Mo    0.00000   -0.19855   -0.00503
  8 Mo   -0.00000    0.13680    0.29776
  9 O     2.61492    0.07143   -0.21463
 10 O    -2.61492    0.07143   -0.21463
 11 O     0.00000   -0.01367    2.20208
 12 O     0.00000   -0.00338   -0.00937
 13 Mo    0.00000    0.01223   -0.00044
 14 Mo   -0.00000    0.01978   -0.01944
 15 O    -0.00448    0.00759   -0.00166
 16 O     0.00448    0.00759   -0.00166
 17 O     0.00000   -0.00427    0.07237
 18 O     0.00000   -0.01109    0.01137
 19 Mo   -0.00000    0.10429    0.10594
 20 Mo   -0.00000    0.98073   -0.33347
 21 O     0.01566    0.09215    0.24957
 22 O    -0.01566    0.09215    0.24957
 23 O     0.00000   -0.05180   -0.01071
 24 O    -0.00000    0.00549    0.79175
 25 Mo   -0.00000    0.00660   -3.09536
 26 Mo    0.00000   -0.00103    2.34520
 27 O     2.47065   -0.00321   -0.41623
 28 O    -2.47065   -0.00321   -0.41623
 29 O     0.00000   -0.00159    2.41452
 30 O     0.00000   -0.01861   -3.02574
 31 Mo   -0.00000    0.21706    0.01095
 32 Mo    0.00000   -0.18416    0.14475
 33 O     2.66290   -0.03913   -0.20093
 34 O    -2.66290   -0.03913   -0.20093
 35 O    -0.00000    0.08555    2.25309
 36 O    -0.00000    0.01726   -0.01684
 37 Mo   -0.00000    0.04240   -0.07352
 38 Mo    0.00000   -0.01343   -0.02297
 39 O     0.00475    0.00305    0.00120
 40 O    -0.00475    0.00305    0.00120
 41 O    -0.00000    0.01391   -0.01499
 42 O    -0.00000    0.03303    0.00571
 43 Mo    0.00000   -0.05521   -0.21522
 44 Mo    0.00000   -2.70033    3.46209
 45 O    -0.01780   -0.09633   -0.55992
 46 O     0.01780   -0.09633   -0.55992
 47 O    -0.00000    0.07086   -0.00702
 48 O     0.00000    0.00018    0.83145
 49 Mo    0.00000   -0.03724   -3.07872
 50 Mo    0.00000    0.00014    2.32439
 51 O     2.45961    0.00219   -0.42289
 52 O    -2.45961    0.00219   -0.42289
 53 O     0.00000   -0.01658    2.19905
 54 O    -0.00000    0.01268   -3.00554
 55 Mo    0.00000   -0.00643    0.21504
 56 Mo   -0.00000    0.09745   -1.06903
 57 O     2.54327   -0.04212   -0.22999
 58 O    -2.54327   -0.04212   -0.22999
 59 O     0.00000   -0.15272    2.22287
 60 O     0.00000   -0.00327    0.02522
 61 Mo    0.00000   -0.04874    0.02985
 62 Mo    0.00000   -0.00205   -0.04293
 63 O    -0.00079   -0.00124   -0.01014
 64 O     0.00079   -0.00124   -0.01014
 65 O    -0.00000    0.04967   -0.05260
 66 O     0.00000   -0.01703    0.04226
 67 Mo    0.00000   -0.16816   -0.13739
 68 Mo    0.00000   -0.15447    0.50970
 69 O    -0.08673   -0.09592    0.28801
 70 O     0.08673   -0.09592    0.28801
 71 O    -0.00000    0.09526    0.06749
 72 N     0.00000   -2.33028   -0.18215
 73 O    -0.00000    4.41447   -3.26625

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    73.552    70.775   0.0% |
 Symmetrize density:                         2.777     2.777   0.0% |
Forces:                                   1404.874  1404.874   1.0% |
Hamiltonian:                                71.789     0.007   0.0% |
 Atomic:                                    14.231     0.054   0.0% |
  XC Correction:                            14.177    14.177   0.0% |
 Calculate atomic Hamiltonians:              2.071     2.071   0.0% |
 Communicate:                                3.510     3.510   0.0% |
 Hartree integrate/restrict:                 0.881     0.881   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                   18.887     0.748   0.0% |
  Communicate bwd 0:                         1.151     1.151   0.0% |
  Communicate bwd 1:                         2.634     2.634   0.0% |
  Communicate fwd 0:                         0.531     0.531   0.0% |
  Communicate fwd 1:                         2.907     2.907   0.0% |
  fft:                                       6.246     6.246   0.0% |
  fft2:                                      4.670     4.670   0.0% |
 XC 3D grid:                                32.114    32.114   0.0% |
 vbar:                                       0.086     0.086   0.0% |
LCAO initialization:                        42.116     0.633   0.0% |
 LCAO eigensolver:                          11.862     0.002   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                11.392    11.392   0.0% |
  Orbital Layouts:                           0.417     0.417   0.0% |
  Potential matrix:                          0.019     0.019   0.0% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              27.406    27.406   0.0% |
 Set positions (LCAO WFS):                   2.215     1.515   0.0% |
  Basic WFS set positions:                   0.008     0.008   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     0.002     0.002   0.0% |
  ST tci:                                    0.434     0.434   0.0% |
  mktci:                                     0.255     0.255   0.0% |
Redistribute:                                0.029     0.029   0.0% |
SCF-cycle:                               109829.396  1348.920   0.9% |
 Davidson:                               106254.331 19685.266  13.9% |-----|
  Apply hamiltonian:                     15750.365 15750.365  11.1% |---|
  Subspace diag:                         16267.220     0.130   0.0% |
   calc_h_matrix:                         7038.845  4445.860   3.1% ||
    Apply hamiltonian:                    2592.985  2592.985   1.8% ||
   diagonalize:                            220.376   220.376   0.2% |
   rotate_psi:                            9007.869  9007.869   6.3% |--|
  calc. matrices:                        35956.555 30962.848  21.8% |--------|
   Apply hamiltonian:                     4993.707  4993.707   3.5% ||
  diagonalize:                             948.375   948.375   0.7% |
  rotate_psi:                            17646.550 17646.550  12.4% |----|
 Density:                                  312.921     0.025   0.0% |
  Atomic density matrices:                   9.421     9.421   0.0% |
  Mix:                                      28.417    28.417   0.0% |
  Multipole moments:                         1.020     1.020   0.0% |
  Pseudo density:                          274.038   225.455   0.2% |
   Symmetrize density:                      48.583    48.583   0.0% |
 Hamiltonian:                             1339.397     0.132   0.0% |
  Atomic:                                  263.429     1.018   0.0% |
   XC Correction:                          262.411   262.411   0.2% |
  Calculate atomic Hamiltonians:            38.822    38.822   0.0% |
  Communicate:                              70.595    70.595   0.0% |
  Hartree integrate/restrict:               17.591    17.591   0.0% |
  Poisson:                                 350.758    14.090   0.0% |
   Communicate bwd 0:                       21.565    21.565   0.0% |
   Communicate bwd 1:                       49.766    49.766   0.0% |
   Communicate fwd 0:                        9.917     9.917   0.0% |
   Communicate fwd 1:                       54.604    54.604   0.0% |
   fft:                                    114.479   114.479   0.1% |
   fft2:                                    86.337    86.337   0.1% |
  XC 3D grid:                              596.273   596.273   0.4% |
  vbar:                                      1.798     1.798   0.0% |
 Orthonormalize:                           573.828     0.009   0.0% |
  calc_s_matrix:                            83.719    83.719   0.1% |
  inverse-cholesky:                        254.123   254.123   0.2% |
  projections:                               0.003     0.003   0.0% |
  rotate_psi_s:                            235.975   235.975   0.2% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                   30692.109 30692.109  21.6% |--------|
-------------------------------------------------------------------
Total:                                             142113.868 100.0%

Date: Fri Nov 12 06:52:34 2021
