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

User:   hao@node250.cluster
Date:   Sat Jan  8 11:08:58 2022
Arch:   x86_64
Pid:    137702
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:  120

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: -2748515.940735

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: 144.88 MiB
  Calculator: 811.99 MiB
    Density: 55.31 MiB
      Arrays: 11.81 MiB
      Localized functions: 38.97 MiB
      Mixer: 4.54 MiB
    Hamiltonian: 10.25 MiB
      Arrays: 7.72 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 2.53 MiB
    Wavefunctions: 746.43 MiB
      Arrays psit_nG: 356.02 MiB
      Eigensolver: 384.02 MiB
      Projections: 1.10 MiB
      Projectors: 5.29 MiB

Total number of cores used: 24
Parallelization over k-points: 4
Domain decomposition: 1 x 1 x 6

Number of atoms: 76
Number of atomic orbitals: 520
Number of bands in calculation: 392
Bands to converge: occupied states only
Number of valence electrons: 646

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.526332   26.784925    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.381735   25.560048    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.851409   24.914840    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.459257   24.776684    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:12:01  +0.95   +inf  -773.765181    2      1      
iter:   2  11:14:08  +0.14  -0.93  -731.648116    36     1      
iter:   3  11:16:15  +0.60  -0.99  -1003.486416    36     1      
iter:   4  11:18:23  +0.04  -0.82  -648.526375    36     1      
iter:   5  11:20:31  -0.07  -1.28  -661.921976    38     1      
iter:   6  11:22:38  -0.93  -1.30  -643.301201    37     1      
iter:   7  11:24:46  -1.07  -1.40  -640.854024    36     1      
iter:   8  11:26:54  -1.15  -1.43  -640.199084    4      1      
iter:   9  11:29:03  -1.12  -1.47  -641.968435    3      1      
iter:  10  11:31:11  -1.12  -1.53  -639.855883    3      1      
iter:  11  11:33:19  -1.37  -1.68  -639.765415    4      1      
iter:  12  11:35:27  -1.50  -1.77  -639.384462    36     1      
iter:  13  11:37:36  -1.60  -1.89  -639.031579    4      1      
iter:  14  11:39:44  -2.07  -2.00  -638.909746    4      1      
iter:  15  11:41:52  -1.89  -2.08  -638.996603    4      1      
iter:  16  11:44:02  -2.19  -2.18  -639.150400    3      1      
iter:  17  11:46:10  -2.42  -2.14  -638.826655    4      1      
iter:  18  11:48:18  -2.99  -2.36  -638.842799    3      1      
iter:  19  11:50:26  -2.93  -2.36  -638.763602    3      1      
iter:  20  11:52:33  -2.78  -2.57  -638.771622    3      1      
iter:  21  11:54:42  -3.31  -2.74  -638.770683    3      1      
iter:  22  11:56:50  -3.76  -2.78  -638.774506    3      1      
iter:  23  11:58:58  -3.72  -2.97  -638.774545    3      1      
iter:  24  12:01:05  -3.85  -3.15  -638.815453    3      1      
iter:  25  12:03:13  -4.18  -2.85  -638.775051    3      1      
iter:  26  12:05:20  -4.45  -3.24  -638.775646    3      1      
iter:  27  12:07:28  -4.73  -3.40  -638.776909    2      1      
iter:  28  12:09:36  -4.84  -3.48  -638.777044    3      1      
iter:  29  12:11:44  -4.97  -3.63  -638.777038    2      1      
iter:  30  12:13:53  -5.13  -3.76  -638.778795    3      1      
iter:  31  12:16:03  -5.30  -3.69  -638.777054    2      1      
iter:  32  12:18:11  -5.64  -4.09  -638.777266    2      1      
iter:  33  12:20:18  -5.80  -4.23  -638.777455    2      1      
iter:  34  12:22:27  -5.80  -4.38  -638.777202    2      1      
iter:  35  12:24:35  -5.95  -4.40  -638.777312    2      1      
iter:  36  12:26:44  -6.17  -4.56  -638.777555    2      1      
iter:  37  12:28:52  -6.40  -4.49  -638.777254    2      1      
iter:  38  12:31:00  -6.68  -4.63  -638.777262    2      1      
iter:  39  12:33:08  -6.61  -4.70  -638.777326    2      1      
iter:  40  12:35:16  -6.63  -4.89  -638.777276    2      1      
iter:  41  12:37:23  -6.80  -4.97  -638.777311    2      1      
iter:  42  12:39:32  -7.08  -5.05  -638.777384    2      1      
iter:  43  12:41:39  -7.24  -4.95  -638.777302    2      1      
iter:  44  12:43:47  -7.34  -5.22  -638.777302    2      1      
iter:  45  12:45:56  -7.47  -5.33  -638.777310    2      1      

Converged after 45 iterations.

Dipole moment: (-59.249370, -45.063559, -1.076845) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +210.148812
Potential:     -418.430319
External:        +0.000000
XC:            -443.318213
Entropy (-ST):   -1.279633
Local:          +13.462226
--------------------------
Free energy:   -639.417126
Extrapolated:  -638.777310

Fermi level: -5.89349

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.76378    0.04770
  0   322     -5.75036    0.04286
  0   323     -5.70526    0.02936
  0   324     -5.70100    0.02829

  1   321     -6.00785    0.33704
  1   322     -5.98792    0.31999
  1   323     -5.95613    0.28962
  1   324     -5.92678    0.25887



Forces in eV/Ang:
  0 O    -0.00000    0.00808    0.80683
  1 Mo    0.00000   -0.02463   -3.09085
  2 Mo    0.00000   -0.00318    2.34431
  3 O     2.46487    0.00046   -0.42156
  4 O    -2.46487    0.00046   -0.42156
  5 O     0.00000   -0.01388    2.34034
  6 O    -0.00000    0.00291   -3.02494
  7 Mo    0.00000   -0.16962   -0.17519
  8 Mo   -0.00000    0.05890   -0.19040
  9 O     2.62526    0.02072   -0.24551
 10 O    -2.62526    0.02072   -0.24551
 11 O     0.00000   -0.02726    2.22331
 12 O    -0.00000    0.01750    0.03550
 13 Mo    0.00000   -0.10966    0.01959
 14 Mo   -0.00000    0.02243   -0.00031
 15 O    -0.00378   -0.00410    0.00669
 16 O     0.00378   -0.00410    0.00669
 17 O     0.00000   -0.12545    0.19667
 18 O    -0.00000    0.00666   -0.03790
 19 Mo    0.00000   -0.02022    0.33236
 20 Mo   -0.00000    0.11451   -0.69702
 21 O    -0.12158    0.13613    0.13856
 22 O     0.12158    0.13613    0.13856
 23 O     0.00000   -0.01546   -0.33197
 24 O     0.00000   -0.00222    0.80289
 25 Mo    0.00000   -0.01154   -3.12858
 26 Mo    0.00000   -0.00173    2.35738
 27 O     2.46915   -0.00014   -0.42299
 28 O    -2.46915   -0.00014   -0.42299
 29 O    -0.00000    0.00725    2.32428
 30 O     0.00000   -0.01864   -3.00988
 31 Mo   -0.00000    0.26200   -0.09203
 32 Mo    0.00000   -0.01447   -0.00668
 33 O     2.61249   -0.02711   -0.26571
 34 O    -2.61249   -0.02711   -0.26571
 35 O    -0.00000    0.03474    2.21504
 36 O     0.00000   -0.02252    0.06127
 37 Mo   -0.00000    0.01183   -0.00366
 38 Mo    0.00000   -0.00866    0.02644
 39 O     0.00640   -0.00984    0.00987
 40 O    -0.00640   -0.00984    0.00987
 41 O     0.00000   -0.08277    0.54573
 42 O     0.00000    0.00171   -0.07313
 43 Mo   -0.00000    0.00291    0.20036
 44 Mo   -0.00000    0.02329   -0.83414
 45 O     0.02716   -0.06606   -0.07646
 46 O    -0.02716   -0.06606   -0.07646
 47 O    -0.00000    0.07085   -0.13925
 48 O     0.00000   -0.00304    0.79239
 49 Mo   -0.00000    0.02219   -3.11443
 50 Mo   -0.00000    0.00460    2.33769
 51 O     2.46468   -0.00006   -0.42445
 52 O    -2.46468   -0.00006   -0.42445
 53 O    -0.00000    0.02280    2.33763
 54 O    -0.00000    0.00602   -3.00277
 55 Mo    0.00000   -0.03240    0.12600
 56 Mo    0.00000   -0.02237   -0.06618
 57 O     2.60163    0.02861   -0.27296
 58 O    -2.60163    0.02861   -0.27296
 59 O     0.00000   -0.06409    2.45675
 60 O     0.00000   -0.01156    0.04147
 61 Mo   -0.00000    0.13710   -0.01918
 62 Mo    0.00000   -0.01165   -0.02078
 63 O     0.00453    0.00212    0.00643
 64 O    -0.00453    0.00212    0.00643
 65 O    -0.00000    0.09644   -0.09669
 66 O     0.00000    0.00794   -0.00316
 67 Mo    0.00000   -0.00135    0.38272
 68 Mo   -0.00000    0.01922    0.36188
 69 O    -0.00178   -0.04015   -0.02360
 70 O     0.00178   -0.04015   -0.02360
 71 O     0.00000   -0.07018   -0.28504
 72 O     0.00000   -0.11090   -0.22564
 73 N    -0.00000    0.03582    0.23899
 74 O     0.00000   -0.03723    0.18299
 75 N     0.00000   -0.08664    0.04012

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.525153   26.782102    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.382517   25.563896    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.851015   24.917144    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.457499   24.777287    ( 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  13:33:07  -3.36   +inf  -638.783313    3      1      
iter:   2  13:35:15  -3.47  -3.06  -639.048081    3      1      
iter:   3  13:37:23  -3.72  -2.42  -638.792446    3      1      
iter:   4  13:39:32  -4.06  -2.86  -638.785881    3      1      
iter:   5  13:41:39  -4.53  -3.16  -638.779210    3      1      
iter:   6  13:43:48  -4.45  -3.87  -638.777685    3      1      
iter:   7  13:45:56  -4.48  -3.80  -638.779618    2      1      
iter:   8  13:48:04  -4.47  -3.87  -638.778426    2      1      
iter:   9  13:50:11  -4.83  -4.31  -638.778083    2      1      
iter:  10  13:52:19  -5.09  -4.43  -638.778725    3      1      
iter:  11  13:54:26  -5.49  -4.15  -638.777764    2      1      
iter:  12  13:56:33  -5.79  -4.15  -638.778237    3      1      
iter:  13  13:58:41  -6.03  -4.67  -638.778288    2      1      
iter:  14  14:00:49  -6.16  -4.55  -638.778023    2      1      
iter:  15  14:02:56  -6.40  -4.52  -638.778236    2      1      
iter:  16  14:05:05  -6.72  -4.97  -638.778109    2      1      
iter:  17  14:07:12  -6.91  -4.89  -638.778205    2      1      
iter:  18  14:09:20  -6.89  -5.05  -638.778150    2      1      
iter:  19  14:11:26  -6.97  -5.14  -638.778179    2      1      
iter:  20  14:13:34  -7.37  -5.15  -638.778193    2      1      
iter:  21  14:15:39  -7.65  -5.13  -638.778152    2      1      

Converged after 21 iterations.

Dipole moment: (-59.249286, -45.068799, -1.066449) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +210.584063
Potential:     -418.766444
External:        +0.000000
XC:            -443.427763
Entropy (-ST):   -1.279741
Local:          +13.471864
--------------------------
Free energy:   -639.418023
Extrapolated:  -638.778152

Fermi level: -5.88330

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.75365    0.04772
  0   322     -5.74018    0.04287
  0   323     -5.69505    0.02936
  0   324     -5.69081    0.02829

  1   321     -5.99763    0.33702
  1   322     -5.97775    0.32000
  1   323     -5.94590    0.28959
  1   324     -5.91660    0.25888



Forces in eV/Ang:
  0 O    -0.00000    0.00806    0.80624
  1 Mo    0.00000   -0.02462   -3.09050
  2 Mo    0.00000   -0.00318    2.34498
  3 O     2.46491    0.00046   -0.42175
  4 O    -2.46491    0.00046   -0.42175
  5 O     0.00000   -0.01387    2.34041
  6 O    -0.00000    0.00292   -3.02431
  7 Mo    0.00000   -0.16966   -0.17507
  8 Mo   -0.00000    0.05887   -0.19036
  9 O     2.62514    0.02073   -0.24535
 10 O    -2.62514    0.02073   -0.24535
 11 O     0.00000   -0.02727    2.22307
 12 O    -0.00000    0.01759    0.03553
 13 Mo    0.00000   -0.10954    0.01933
 14 Mo   -0.00000    0.02243   -0.00044
 15 O    -0.00373   -0.00404    0.00673
 16 O     0.00373   -0.00404    0.00673
 17 O     0.00000   -0.12556    0.19555
 18 O    -0.00000    0.00667   -0.03789
 19 Mo    0.00000   -0.01997    0.33101
 20 Mo   -0.00000    0.11335   -0.69791
 21 O    -0.12138    0.13661    0.13894
 22 O     0.12138    0.13661    0.13894
 23 O     0.00000   -0.01552   -0.32966
 24 O     0.00000   -0.00222    0.80232
 25 Mo    0.00000   -0.01154   -3.12822
 26 Mo    0.00000   -0.00172    2.35806
 27 O     2.46919   -0.00014   -0.42317
 28 O    -2.46919   -0.00014   -0.42317
 29 O    -0.00000    0.00725    2.32434
 30 O     0.00000   -0.01864   -3.00926
 31 Mo   -0.00000    0.26204   -0.09192
 32 Mo    0.00000   -0.01446   -0.00661
 33 O     2.61237   -0.02710   -0.26555
 34 O    -2.61237   -0.02710   -0.26555
 35 O    -0.00000    0.03476    2.21476
 36 O     0.00000   -0.02253    0.06117
 37 Mo   -0.00000    0.01163   -0.00411
 38 Mo    0.00000   -0.00858    0.02640
 39 O     0.00649   -0.00985    0.00986
 40 O    -0.00649   -0.00985    0.00986
 41 O     0.00000   -0.08220    0.54723
 42 O     0.00000    0.00177   -0.07364
 43 Mo   -0.00000    0.00311    0.19830
 44 Mo   -0.00000    0.02195   -0.77731
 45 O     0.02832   -0.06601   -0.07854
 46 O    -0.02832   -0.06601   -0.07854
 47 O    -0.00000    0.07112   -0.13946
 48 O     0.00000   -0.00303    0.79180
 49 Mo   -0.00000    0.02219   -3.11407
 50 Mo   -0.00000    0.00460    2.33836
 51 O     2.46473   -0.00007   -0.42464
 52 O    -2.46473   -0.00007   -0.42464
 53 O    -0.00000    0.02280    2.33767
 54 O    -0.00000    0.00603   -3.00215
 55 Mo    0.00000   -0.03243    0.12615
 56 Mo    0.00000   -0.02236   -0.06605
 57 O     2.60151    0.02860   -0.27280
 58 O    -2.60151    0.02860   -0.27280
 59 O     0.00000   -0.06409    2.45646
 60 O     0.00000   -0.01162    0.04120
 61 Mo   -0.00000    0.13717   -0.01942
 62 Mo    0.00000   -0.01169   -0.02071
 63 O     0.00467    0.00207    0.00634
 64 O    -0.00467    0.00207    0.00634
 65 O    -0.00000    0.09692   -0.09696
 66 O     0.00000    0.00804   -0.00352
 67 Mo    0.00000   -0.00228    0.38091
 68 Mo   -0.00000    0.01903    0.36400
 69 O    -0.00316   -0.04178   -0.02391
 70 O     0.00316   -0.04178   -0.02391
 71 O     0.00000   -0.06962   -0.28446
 72 O     0.00000   -0.05454    0.14142
 73 N     0.00000   -0.07735   -0.09195
 74 O     0.00000   -0.04079    0.13320
 75 N    -0.00000    0.00608    0.00470

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.524203   26.781314    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.382755   25.566435    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.850537   24.919553    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.455836   24.777793    ( 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  14:32:01  -3.89   +inf  -638.777657    3      1      
iter:   2  14:34:08  -4.38  -3.54  -638.784348    3      1      
iter:   3  14:36:15  -4.53  -3.28  -638.779641    3      1      
iter:   4  14:38:22  -4.83  -3.08  -638.779371    3      1      
iter:   5  14:40:31  -5.08  -3.57  -638.777871    3      1      
iter:   6  14:42:38  -4.88  -4.24  -638.777269    2      1      
iter:   7  14:44:45  -4.94  -4.17  -638.778009    2      1      
iter:   8  14:46:52  -5.12  -4.23  -638.777550    2      1      
iter:   9  14:49:01  -5.67  -4.61  -638.777496    2      1      
iter:  10  14:51:08  -5.81  -4.69  -638.777949    2      1      
iter:  11  14:53:15  -6.18  -4.23  -638.777370    2      1      
iter:  12  14:55:24  -6.47  -4.55  -638.777602    2      1      
iter:  13  14:57:31  -6.55  -4.78  -638.777553    2      1      
iter:  14  14:59:39  -6.76  -5.03  -638.777621    2      1      
iter:  15  15:01:48  -6.99  -5.07  -638.777551    2      1      
iter:  16  15:03:51  -7.33  -5.40  -638.777508    2      1      
iter:  17  15:05:54  -7.61  -5.15  -638.777637    2      1      

Converged after 17 iterations.

Dipole moment: (-59.249280, -45.071585, -1.061705) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +210.740692
Potential:     -418.884246
External:        +0.000000
XC:            -443.464790
Entropy (-ST):   -1.279774
Local:          +13.470593
--------------------------
Free energy:   -639.417524
Extrapolated:  -638.777637

Fermi level: -5.87911

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.74916    0.04761
  0   322     -5.73600    0.04287
  0   323     -5.69113    0.02942
  0   324     -5.68663    0.02829

  1   321     -5.99356    0.33711
  1   322     -5.97341    0.31986
  1   323     -5.94193    0.28981
  1   324     -5.91265    0.25914



Forces in eV/Ang:
  0 O    -0.00000    0.00807    0.80631
  1 Mo    0.00000   -0.02461   -3.09109
  2 Mo    0.00000   -0.00318    2.34413
  3 O     2.46419    0.00046   -0.42206
  4 O    -2.46419    0.00046   -0.42206
  5 O     0.00000   -0.01385    2.33998
  6 O    -0.00000    0.00292   -3.02481
  7 Mo    0.00000   -0.16969   -0.17545
  8 Mo   -0.00000    0.05887   -0.19090
  9 O     2.62505    0.02074   -0.24557
 10 O    -2.62505    0.02074   -0.24557
 11 O     0.00000   -0.02724    2.22314
 12 O    -0.00000    0.01768    0.03569
 13 Mo    0.00000   -0.10954    0.01875
 14 Mo   -0.00000    0.02251   -0.00101
 15 O    -0.00357   -0.00402    0.00651
 16 O     0.00357   -0.00402    0.00651
 17 O     0.00000   -0.12555    0.19453
 18 O    -0.00000    0.00664   -0.03809
 19 Mo    0.00000   -0.02053    0.33100
 20 Mo   -0.00000    0.11211   -0.69851
 21 O    -0.12107    0.13693    0.13896
 22 O     0.12107    0.13693    0.13896
 23 O     0.00000   -0.01550   -0.32807
 24 O     0.00000   -0.00222    0.80239
 25 Mo    0.00000   -0.01156   -3.12880
 26 Mo    0.00000   -0.00172    2.35721
 27 O     2.46848   -0.00014   -0.42348
 28 O    -2.46848   -0.00014   -0.42348
 29 O    -0.00000    0.00725    2.32389
 30 O     0.00000   -0.01860   -3.00979
 31 Mo   -0.00000    0.26207   -0.09231
 32 Mo    0.00000   -0.01445   -0.00704
 33 O     2.61227   -0.02710   -0.26576
 34 O    -2.61227   -0.02710   -0.26576
 35 O    -0.00000    0.03477    2.21479
 36 O     0.00000   -0.02255    0.06131
 37 Mo   -0.00000    0.01107   -0.00501
 38 Mo    0.00000   -0.00854    0.02550
 39 O     0.00670   -0.00982    0.00980
 40 O    -0.00670   -0.00982    0.00980
 41 O     0.00000   -0.08169    0.54867
 42 O     0.00000    0.00175   -0.07338
 43 Mo   -0.00000    0.00381    0.19826
 44 Mo   -0.00000    0.02295   -0.73353
 45 O     0.02898   -0.06603   -0.07951
 46 O    -0.02898   -0.06603   -0.07951
 47 O    -0.00000    0.07101   -0.13916
 48 O     0.00000   -0.00304    0.79188
 49 Mo   -0.00000    0.02220   -3.11466
 50 Mo   -0.00000    0.00461    2.33752
 51 O     2.46401   -0.00007   -0.42495
 52 O    -2.46401   -0.00007   -0.42495
 53 O    -0.00000    0.02278    2.33722
 54 O    -0.00000    0.00599   -3.00266
 55 Mo    0.00000   -0.03242    0.12579
 56 Mo    0.00000   -0.02237   -0.06647
 57 O     2.60141    0.02860   -0.27302
 58 O    -2.60141    0.02860   -0.27302
 59 O     0.00000   -0.06409    2.45646
 60 O     0.00000   -0.01167    0.04119
 61 Mo   -0.00000    0.13776   -0.02023
 62 Mo    0.00000   -0.01183   -0.02141
 63 O     0.00496    0.00196    0.00633
 64 O    -0.00496    0.00196    0.00633
 65 O    -0.00000    0.09708   -0.09755
 66 O    -0.00000    0.00809   -0.00336
 67 Mo    0.00000   -0.00362    0.38138
 68 Mo   -0.00000    0.01873    0.36676
 69 O    -0.00473   -0.04291   -0.02307
 70 O     0.00473   -0.04291   -0.02307
 71 O     0.00000   -0.06894   -0.28378
 72 O     0.00000   -0.02221    0.35395
 73 N     0.00000   -0.14594   -0.30146
 74 O     0.00000   -0.06077    0.08508
 75 N    -0.00000    0.07939    0.00114

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.524271   26.786961    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.381290   25.564245    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.849677   24.921337    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.455040   24.778136    ( 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  15:25:35  -3.24   +inf  -638.799290    3      1      
iter:   2  15:27:43  -3.69  -3.06  -638.811203    4      1      
iter:   3  15:29:51  -4.03  -2.88  -638.783893    3      1      
iter:   4  15:31:57  -3.99  -3.22  -638.843523    3      1      
iter:   5  15:34:05  -3.95  -2.76  -638.777516    3      1      
iter:   6  15:36:14  -4.72  -3.40  -638.779249    3      1      
iter:   7  15:38:22  -4.62  -4.00  -638.777679    2      1      
iter:   8  15:40:30  -4.55  -3.83  -638.778490    2      1      
iter:   9  15:42:38  -4.88  -4.06  -638.778667    3      1      
iter:  10  15:44:47  -5.18  -4.19  -638.778366    3      1      
iter:  11  15:46:54  -5.31  -4.50  -638.778454    2      1      
iter:  12  15:49:02  -5.75  -4.61  -638.778086    2      1      
iter:  13  15:51:10  -6.04  -4.34  -638.778798    2      1      
iter:  14  15:53:17  -6.29  -4.39  -638.778549    2      1      
iter:  15  15:55:25  -6.47  -4.78  -638.778368    2      1      
iter:  16  15:57:35  -6.81  -4.88  -638.778468    2      1      
iter:  17  15:59:42  -7.19  -4.99  -638.778460    2      1      
iter:  18  16:01:50  -7.42  -5.13  -638.778391    2      1      

Converged after 18 iterations.

Dipole moment: (-59.249370, -45.065298, -1.078666) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.954313
Potential:     -418.269990
External:        +0.000000
XC:            -443.283768
Entropy (-ST):   -1.280731
Local:          +13.461419
--------------------------
Free energy:   -639.418756
Extrapolated:  -638.778391

Fermi level: -5.89506

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.76555    0.04778
  0   322     -5.75218    0.04295
  0   323     -5.70692    0.02938
  0   324     -5.70254    0.02829

  1   321     -6.00944    0.33705
  1   322     -5.98957    0.32005
  1   323     -5.95756    0.28949
  1   324     -5.92871    0.25926



Forces in eV/Ang:
  0 O    -0.00000    0.00807    0.80671
  1 Mo    0.00000   -0.02460   -3.09092
  2 Mo    0.00000   -0.00318    2.34527
  3 O     2.46507    0.00046   -0.42161
  4 O    -2.46507    0.00046   -0.42161
  5 O     0.00000   -0.01387    2.34051
  6 O    -0.00000    0.00290   -3.02418
  7 Mo    0.00000   -0.16966   -0.17470
  8 Mo   -0.00000    0.05888   -0.19013
  9 O     2.62509    0.02073   -0.24522
 10 O    -2.62509    0.02073   -0.24522
 11 O     0.00000   -0.02730    2.22300
 12 O    -0.00000    0.01766    0.03581
 13 Mo    0.00000   -0.10954    0.01931
 14 Mo   -0.00000    0.02254   -0.00038
 15 O    -0.00370   -0.00410    0.00658
 16 O     0.00370   -0.00410    0.00658
 17 O     0.00000   -0.12554    0.19532
 18 O    -0.00000    0.00655   -0.03805
 19 Mo    0.00000   -0.01978    0.33246
 20 Mo   -0.00000    0.11186   -0.69813
 21 O    -0.12145    0.13657    0.13784
 22 O     0.12145    0.13657    0.13784
 23 O     0.00000   -0.01557   -0.33334
 24 O     0.00000   -0.00222    0.80281
 25 Mo    0.00000   -0.01158   -3.12864
 26 Mo    0.00000   -0.00171    2.35836
 27 O     2.46936   -0.00013   -0.42304
 28 O    -2.46936   -0.00013   -0.42304
 29 O    -0.00000    0.00725    2.32441
 30 O     0.00000   -0.01867   -3.00908
 31 Mo   -0.00000    0.26208   -0.09148
 32 Mo    0.00000   -0.01448   -0.00623
 33 O     2.61230   -0.02710   -0.26544
 34 O    -2.61230   -0.02710   -0.26544
 35 O    -0.00000    0.03475    2.21477
 36 O     0.00000   -0.02257    0.06139
 37 Mo   -0.00000    0.01114   -0.00411
 38 Mo    0.00000   -0.00863    0.02662
 39 O     0.00655   -0.00987    0.00970
 40 O    -0.00655   -0.00987    0.00970
 41 O     0.00000   -0.08181    0.54855
 42 O     0.00000    0.00173   -0.07448
 43 Mo   -0.00000    0.00251    0.20032
 44 Mo   -0.00000    0.02232   -0.73271
 45 O     0.02651   -0.06467   -0.07634
 46 O    -0.02651   -0.06467   -0.07634
 47 O    -0.00000    0.07265   -0.14208
 48 O     0.00000   -0.00303    0.79228
 49 Mo   -0.00000    0.02222   -3.11450
 50 Mo   -0.00000    0.00460    2.33864
 51 O     2.46490   -0.00007   -0.42450
 52 O    -2.46490   -0.00007   -0.42450
 53 O    -0.00000    0.02279    2.33775
 54 O    -0.00000    0.00606   -3.00196
 55 Mo    0.00000   -0.03245    0.12653
 56 Mo    0.00000   -0.02234   -0.06579
 57 O     2.60144    0.02860   -0.27269
 58 O    -2.60144    0.02860   -0.27269
 59 O     0.00000   -0.06409    2.45651
 60 O     0.00000   -0.01170    0.04147
 61 Mo   -0.00000    0.13785   -0.01972
 62 Mo    0.00000   -0.01165   -0.02074
 63 O     0.00474    0.00210    0.00623
 64 O    -0.00474    0.00210    0.00623
 65 O    -0.00000    0.09661   -0.09703
 66 O     0.00000    0.00787   -0.00364
 67 Mo    0.00000   -0.00341    0.38523
 68 Mo   -0.00000    0.01952    0.36571
 69 O    -0.00694   -0.04326   -0.02052
 70 O     0.00694   -0.04326   -0.02052
 71 O     0.00000   -0.07037   -0.28709
 72 O     0.00000   -0.07387   -0.09411
 73 N     0.00000   -0.04119    0.10009
 74 O     0.00000   -0.10654    0.07283
 75 N    -0.00000    0.06067    0.03680

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.523489   26.790180    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.380159   25.566712    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.847202   24.924520    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.453369   24.779374    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:14:28  -3.97   +inf  -638.803581    3      1      
iter:   2  16:16:36  -3.48  -3.03  -639.123993    3      1      
iter:   3  16:18:43  -3.86  -2.30  -638.782684    3      1      
iter:   4  16:20:50  -4.40  -3.50  -638.781663    3      1      
iter:   5  16:22:58  -4.97  -3.67  -638.778543    3      1      
iter:   6  16:25:05  -5.17  -4.33  -638.778493    2      1      
iter:   7  16:27:13  -5.62  -4.54  -638.778268    2      1      
iter:   8  16:29:20  -5.78  -4.43  -638.778455    2      1      
iter:   9  16:31:28  -5.98  -4.79  -638.778417    2      1      
iter:  10  16:33:36  -6.31  -4.77  -638.778331    2      1      
iter:  11  16:35:44  -6.35  -4.55  -638.778411    2      1      
iter:  12  16:37:51  -6.72  -4.89  -638.778174    2      1      
iter:  13  16:40:00  -6.90  -4.59  -638.778445    2      1      
iter:  14  16:42:09  -7.24  -5.08  -638.778387    2      1      
iter:  15  16:44:18  -7.35  -5.14  -638.778432    2      1      
iter:  16  16:46:25  -7.46  -5.44  -638.778426    2      1      

Converged after 16 iterations.

Dipole moment: (-59.249397, -45.064073, -1.082296) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.730903
Potential:     -418.098624
External:        +0.000000
XC:            -443.237792
Entropy (-ST):   -1.281238
Local:          +13.467706
--------------------------
Free energy:   -639.419045
Extrapolated:  -638.778426

Fermi level: -5.89858

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.76891    0.04772
  0   322     -5.75584    0.04300
  0   323     -5.71046    0.02939
  0   324     -5.70602    0.02828

  1   321     -6.01306    0.33714
  1   322     -5.99303    0.32000
  1   323     -5.96113    0.28955
  1   324     -5.93251    0.25957



Forces in eV/Ang:
  0 O    -0.00000    0.00807    0.80699
  1 Mo    0.00000   -0.02461   -3.09102
  2 Mo    0.00000   -0.00319    2.34502
  3 O     2.46463    0.00045   -0.42165
  4 O    -2.46463    0.00045   -0.42165
  5 O     0.00000   -0.01386    2.34041
  6 O    -0.00000    0.00291   -3.02472
  7 Mo    0.00000   -0.16966   -0.17506
  8 Mo   -0.00000    0.05886   -0.19057
  9 O     2.62514    0.02072   -0.24533
 10 O    -2.62514    0.02072   -0.24533
 11 O     0.00000   -0.02730    2.22302
 12 O    -0.00000    0.01790    0.03611
 13 Mo    0.00000   -0.10961    0.01939
 14 Mo   -0.00000    0.02264   -0.00017
 15 O    -0.00372   -0.00413    0.00671
 16 O     0.00372   -0.00413    0.00671
 17 O     0.00000   -0.12577    0.19500
 18 O    -0.00000    0.00666   -0.03798
 19 Mo    0.00000   -0.01984    0.33300
 20 Mo   -0.00000    0.11146   -0.69814
 21 O    -0.12180    0.13688    0.13776
 22 O     0.12180    0.13688    0.13776
 23 O     0.00000   -0.01551   -0.33387
 24 O     0.00000   -0.00222    0.80310
 25 Mo    0.00000   -0.01160   -3.12875
 26 Mo    0.00000   -0.00171    2.35808
 27 O     2.46893   -0.00012   -0.42308
 28 O    -2.46893   -0.00012   -0.42308
 29 O    -0.00000    0.00725    2.32425
 30 O     0.00000   -0.01865   -3.00968
 31 Mo   -0.00000    0.26207   -0.09179
 32 Mo    0.00000   -0.01450   -0.00666
 33 O     2.61238   -0.02709   -0.26553
 34 O    -2.61238   -0.02709   -0.26553
 35 O    -0.00000    0.03473    2.21479
 36 O     0.00000   -0.02269    0.06154
 37 Mo   -0.00000    0.01065   -0.00420
 38 Mo    0.00000   -0.00859    0.02681
 39 O     0.00668   -0.00990    0.00992
 40 O    -0.00668   -0.00990    0.00992
 41 O     0.00000   -0.08151    0.55143
 42 O     0.00000    0.00183   -0.07468
 43 Mo   -0.00000    0.00313    0.20079
 44 Mo    0.00000    0.01124   -0.69238
 45 O     0.02699   -0.06441   -0.07644
 46 O    -0.02699   -0.06441   -0.07644
 47 O    -0.00000    0.07302   -0.14302
 48 O     0.00000   -0.00304    0.79256
 49 Mo   -0.00000    0.02225   -3.11462
 50 Mo   -0.00000    0.00461    2.33836
 51 O     2.46446   -0.00007   -0.42454
 52 O    -2.46446   -0.00007   -0.42454
 53 O    -0.00000    0.02277    2.33761
 54 O    -0.00000    0.00604   -3.00254
 55 Mo    0.00000   -0.03245    0.12623
 56 Mo    0.00000   -0.02230   -0.06620
 57 O     2.60148    0.02861   -0.27280
 58 O    -2.60148    0.02861   -0.27280
 59 O     0.00000   -0.06408    2.45653
 60 O     0.00000   -0.01184    0.04154
 61 Mo   -0.00000    0.13859   -0.01995
 62 Mo    0.00000   -0.01171   -0.02081
 63 O     0.00483    0.00210    0.00645
 64 O    -0.00483    0.00210    0.00645
 65 O    -0.00000    0.09630   -0.09717
 66 O     0.00000    0.00786   -0.00385
 67 Mo    0.00000   -0.00516    0.38588
 68 Mo   -0.00000    0.02090    0.36707
 69 O    -0.00962   -0.04467   -0.01710
 70 O     0.00962   -0.04467   -0.01710
 71 O     0.00000   -0.06990   -0.28734
 72 O     0.00000   -0.06366   -0.15592
 73 N     0.00000   -0.02921    0.10869
 74 O     0.00000   -0.09234    0.03330
 75 N    -0.00000    0.05964    0.03709

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.522910   26.792278    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.379003   25.570303    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.844132   24.926874    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.451820   24.780956    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:58:46  -4.05   +inf  -638.779349    2      1      
iter:   2  17:00:54  -4.78  -3.98  -638.776914    2      1      
iter:   3  17:03:01  -5.17  -3.48  -638.779377    2      1      
iter:   4  17:05:08  -5.53  -3.97  -638.778460    2      1      
iter:   5  17:07:16  -5.60  -4.32  -638.778309    2      1      
iter:   6  17:09:23  -5.75  -4.51  -638.778411    2      1      
iter:   7  17:11:32  -6.22  -4.75  -638.778356    2      1      
iter:   8  17:13:39  -6.33  -4.70  -638.778604    2      1      
iter:   9  17:15:49  -6.61  -4.72  -638.778232    2      1      
iter:  10  17:17:56  -6.83  -4.51  -638.778478    2      1      
iter:  11  17:20:03  -6.91  -5.01  -638.778394    2      1      
iter:  12  17:22:10  -7.20  -5.05  -638.778413    2      1      
iter:  13  17:24:17  -7.60  -5.24  -638.778395    2      1      

Converged after 13 iterations.

Dipole moment: (-59.249422, -45.064082, -1.081955) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.744778
Potential:     -418.107944
External:        +0.000000
XC:            -443.246157
Entropy (-ST):   -1.281775
Local:          +13.471815
--------------------------
Free energy:   -639.419283
Extrapolated:  -638.778395

Fermi level: -5.89825

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.76866    0.04775
  0   322     -5.75565    0.04305
  0   323     -5.70989    0.02933
  0   324     -5.70566    0.02827

  1   321     -6.01279    0.33719
  1   322     -5.99279    0.32009
  1   323     -5.96076    0.28950
  1   324     -5.93227    0.25967



Forces in eV/Ang:
  0 O    -0.00000    0.00807    0.80685
  1 Mo    0.00000   -0.02460   -3.09134
  2 Mo    0.00000   -0.00319    2.34466
  3 O     2.46474    0.00046   -0.42180
  4 O    -2.46474    0.00046   -0.42180
  5 O     0.00000   -0.01387    2.34037
  6 O    -0.00000    0.00291   -3.02488
  7 Mo    0.00000   -0.16964   -0.17494
  8 Mo   -0.00000    0.05888   -0.19085
  9 O     2.62527    0.02072   -0.24531
 10 O    -2.62527    0.02072   -0.24531
 11 O     0.00000   -0.02732    2.22317
 12 O    -0.00000    0.01795    0.03657
 13 Mo    0.00000   -0.10963    0.01986
 14 Mo   -0.00000    0.02273   -0.00005
 15 O    -0.00370   -0.00414    0.00678
 16 O     0.00370   -0.00414    0.00678
 17 O     0.00000   -0.12591    0.19473
 18 O    -0.00000    0.00663   -0.03783
 19 Mo    0.00000   -0.01992    0.33446
 20 Mo   -0.00000    0.11173   -0.69652
 21 O    -0.12204    0.13693    0.13848
 22 O     0.12204    0.13693    0.13848
 23 O     0.00000   -0.01573   -0.33344
 24 O     0.00000   -0.00222    0.80296
 25 Mo    0.00000   -0.01161   -3.12907
 26 Mo    0.00000   -0.00171    2.35773
 27 O     2.46904   -0.00013   -0.42322
 28 O    -2.46904   -0.00013   -0.42322
 29 O    -0.00000    0.00726    2.32422
 30 O     0.00000   -0.01866   -3.00985
 31 Mo   -0.00000    0.26205   -0.09167
 32 Mo    0.00000   -0.01453   -0.00677
 33 O     2.61252   -0.02708   -0.26554
 34 O    -2.61252   -0.02708   -0.26554
 35 O    -0.00000    0.03473    2.21496
 36 O     0.00000   -0.02273    0.06196
 37 Mo   -0.00000    0.01036   -0.00420
 38 Mo    0.00000   -0.00862    0.02722
 39 O     0.00677   -0.00990    0.01003
 40 O    -0.00677   -0.00990    0.01003
 41 O     0.00000   -0.08124    0.55390
 42 O     0.00000    0.00192   -0.07519
 43 Mo   -0.00000    0.00367    0.20149
 44 Mo    0.00000   -0.00814   -0.64880
 45 O     0.02772   -0.06451   -0.07562
 46 O    -0.02772   -0.06451   -0.07562
 47 O    -0.00000    0.07363   -0.14295
 48 O     0.00000   -0.00304    0.79243
 49 Mo   -0.00000    0.02225   -3.11493
 50 Mo   -0.00000    0.00463    2.33802
 51 O     2.46458   -0.00008   -0.42469
 52 O    -2.46458   -0.00008   -0.42469
 53 O    -0.00000    0.02278    2.33757
 54 O    -0.00000    0.00606   -3.00268
 55 Mo    0.00000   -0.03246    0.12635
 56 Mo    0.00000   -0.02230   -0.06639
 57 O     2.60160    0.02861   -0.27278
 58 O    -2.60160    0.02861   -0.27278
 59 O     0.00000   -0.06407    2.45678
 60 O     0.00000   -0.01190    0.04186
 61 Mo   -0.00000    0.13896   -0.01971
 62 Mo    0.00000   -0.01174   -0.02054
 63 O     0.00484    0.00208    0.00652
 64 O    -0.00484    0.00208    0.00652
 65 O    -0.00000    0.09599   -0.09761
 66 O     0.00000    0.00790   -0.00390
 67 Mo    0.00000   -0.00634    0.38675
 68 Mo   -0.00000    0.02234    0.36931
 69 O    -0.01202   -0.04564   -0.01251
 70 O     0.01202   -0.04564   -0.01251
 71 O     0.00000   -0.06959   -0.28659
 72 O     0.00000   -0.04319   -0.08670
 73 N     0.00000   -0.04480   -0.00958
 74 O     0.00000   -0.05222    0.01436
 75 N    -0.00000    0.04638    0.01370

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.522555   26.794546    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.377409   25.574648    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.840171   24.928905    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.449896   24.782970    ( 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  17:50:06  -3.87   +inf  -638.785471    3      1      
iter:   2  17:52:13  -4.02  -3.32  -638.842272    3      1      
iter:   3  17:54:20  -4.38  -2.63  -638.778324    3      1      
iter:   4  17:56:28  -4.89  -3.89  -638.778319    3      1      
iter:   5  17:58:36  -5.19  -4.18  -638.777788    2      1      
iter:   6  18:00:43  -5.39  -4.46  -638.777790    2      1      
iter:   7  18:02:52  -5.77  -4.57  -638.777934    2      1      
iter:   8  18:04:59  -5.85  -4.71  -638.778359    2      1      
iter:   9  18:07:07  -6.36  -4.36  -638.777420    2      1      
iter:  10  18:09:16  -6.44  -4.17  -638.777967    2      1      
iter:  11  18:11:23  -6.72  -4.71  -638.777900    2      1      
iter:  12  18:13:31  -6.90  -4.94  -638.777826    2      1      
iter:  13  18:15:39  -7.24  -5.09  -638.777855    2      1      
iter:  14  18:17:47  -7.42  -5.22  -638.777841    2      1      

Converged after 14 iterations.

Dipole moment: (-59.249433, -45.063991, -1.080515) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.829089
Potential:     -418.169433
External:        +0.000000
XC:            -443.270070
Entropy (-ST):   -1.282267
Local:          +13.473707
--------------------------
Free energy:   -639.418975
Extrapolated:  -638.777841

Fermi level: -5.89675

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.76719    0.04776
  0   322     -5.75429    0.04310
  0   323     -5.70818    0.02928
  0   324     -5.70411    0.02826

  1   321     -6.01132    0.33722
  1   322     -5.99130    0.32009
  1   323     -5.95924    0.28948
  1   324     -5.93096    0.25987



Forces in eV/Ang:
  0 O    -0.00000    0.00807    0.80681
  1 Mo    0.00000   -0.02458   -3.09101
  2 Mo    0.00000   -0.00319    2.34501
  3 O     2.46486    0.00047   -0.42171
  4 O    -2.46486    0.00047   -0.42171
  5 O     0.00000   -0.01385    2.34059
  6 O    -0.00000    0.00292   -3.02466
  7 Mo    0.00000   -0.16963   -0.17502
  8 Mo   -0.00000    0.05886   -0.19106
  9 O     2.62514    0.02072   -0.24529
 10 O    -2.62514    0.02072   -0.24529
 11 O     0.00000   -0.02733    2.22294
 12 O    -0.00000    0.01816    0.03678
 13 Mo    0.00000   -0.10964    0.01973
 14 Mo   -0.00000    0.02282   -0.00017
 15 O    -0.00383   -0.00412    0.00676
 16 O     0.00383   -0.00412    0.00676
 17 O     0.00000   -0.12624    0.19452
 18 O    -0.00000    0.00660   -0.03754
 19 Mo    0.00000   -0.02008    0.33405
 20 Mo   -0.00000    0.11132   -0.69984
 21 O    -0.12177    0.13718    0.13827
 22 O     0.12177    0.13718    0.13827
 23 O     0.00000   -0.01599   -0.33327
 24 O     0.00000   -0.00222    0.80292
 25 Mo    0.00000   -0.01162   -3.12874
 26 Mo    0.00000   -0.00171    2.35809
 27 O     2.46916   -0.00014   -0.42313
 28 O    -2.46916   -0.00014   -0.42313
 29 O    -0.00000    0.00725    2.32438
 30 O     0.00000   -0.01865   -3.00961
 31 Mo   -0.00000    0.26204   -0.09171
 32 Mo    0.00000   -0.01454   -0.00697
 33 O     2.61240   -0.02707   -0.26549
 34 O    -2.61240   -0.02707   -0.26549
 35 O    -0.00000    0.03473    2.21463
 36 O     0.00000   -0.02285    0.06201
 37 Mo   -0.00000    0.00986   -0.00488
 38 Mo    0.00000   -0.00868    0.02718
 39 O     0.00676   -0.00996    0.01003
 40 O    -0.00676   -0.00996    0.01003
 41 O     0.00000   -0.08078    0.55705
 42 O     0.00000    0.00210   -0.07540
 43 Mo   -0.00000    0.00425    0.20036
 44 Mo    0.00000   -0.03378   -0.60614
 45 O     0.02902   -0.06458   -0.07579
 46 O    -0.02902   -0.06458   -0.07579
 47 O    -0.00000    0.07393   -0.14331
 48 O     0.00000   -0.00304    0.79238
 49 Mo   -0.00000    0.02225   -3.11460
 50 Mo   -0.00000    0.00463    2.33838
 51 O     2.46472   -0.00008   -0.42459
 52 O    -2.46472   -0.00008   -0.42459
 53 O    -0.00000    0.02277    2.33777
 54 O    -0.00000    0.00605   -3.00244
 55 Mo    0.00000   -0.03247    0.12626
 56 Mo    0.00000   -0.02229   -0.06653
 57 O     2.60149    0.02861   -0.27275
 58 O    -2.60149    0.02861   -0.27275
 59 O     0.00000   -0.06406    2.45644
 60 O     0.00000   -0.01206    0.04177
 61 Mo   -0.00000    0.13944   -0.02013
 62 Mo    0.00000   -0.01167   -0.02073
 63 O     0.00491    0.00207    0.00651
 64 O    -0.00491    0.00207    0.00651
 65 O    -0.00000    0.09567   -0.09824
 66 O     0.00000    0.00789   -0.00395
 67 Mo    0.00000   -0.00773    0.38483
 68 Mo   -0.00000    0.02468    0.36844
 69 O    -0.01376   -0.04678   -0.00900
 70 O     0.01376   -0.04678   -0.00900
 71 O     0.00000   -0.06877   -0.28622
 72 O     0.00000   -0.02209    0.00199
 73 N     0.00000   -0.07365   -0.15628
 74 O     0.00000   -0.00204    0.00887
 75 N    -0.00000    0.03538   -0.01573

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.523062   26.794040    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.377351   25.573612    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.840761   24.927799    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.449854   24.782612    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:41:12  -4.98   +inf  -638.785193    2      1      
iter:   2  18:43:20  -4.21  -3.38  -638.829218    3      1      
iter:   3  18:45:27  -4.49  -2.67  -638.778632    3      1      
iter:   4  18:47:34  -5.28  -4.19  -638.778292    2      1      
iter:   5  18:49:41  -5.67  -4.61  -638.778225    2      1      
iter:   6  18:51:49  -6.04  -4.69  -638.778036    2      1      
iter:   7  18:53:56  -6.27  -4.90  -638.778116    2      1      
iter:   8  18:56:04  -6.59  -5.01  -638.777945    2      1      
iter:   9  18:58:11  -6.76  -4.79  -638.778102    2      1      
iter:  10  19:00:18  -7.03  -5.27  -638.778106    2      1      
iter:  11  19:02:27  -7.40  -5.32  -638.778059    2      1      
iter:  12  19:04:36  -7.60  -5.24  -638.778092    2      1      

Converged after 12 iterations.

Dipole moment: (-59.249426, -45.063725, -1.080983) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.831822
Potential:     -418.167147
External:        +0.000000
XC:            -443.267311
Entropy (-ST):   -1.282020
Local:          +13.465554
--------------------------
Free energy:   -639.419102
Extrapolated:  -638.778092

Fermi level: -5.89739

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.76769    0.04771
  0   322     -5.75486    0.04307
  0   323     -5.70897    0.02931
  0   324     -5.70477    0.02826

  1   321     -6.01198    0.33723
  1   322     -5.99186    0.32002
  1   323     -5.95997    0.28957
  1   324     -5.93164    0.25991



Forces in eV/Ang:
  0 O    -0.00000    0.00808    0.80699
  1 Mo    0.00000   -0.02458   -3.09140
  2 Mo    0.00000   -0.00319    2.34453
  3 O     2.46447    0.00046   -0.42186
  4 O    -2.46447    0.00046   -0.42186
  5 O     0.00000   -0.01385    2.34026
  6 O    -0.00000    0.00292   -3.02502
  7 Mo    0.00000   -0.16965   -0.17516
  8 Mo   -0.00000    0.05887   -0.19125
  9 O     2.62510    0.02073   -0.24539
 10 O    -2.62510    0.02073   -0.24539
 11 O     0.00000   -0.02732    2.22295
 12 O    -0.00000    0.01808    0.03667
 13 Mo    0.00000   -0.10958    0.01948
 14 Mo   -0.00000    0.02281   -0.00063
 15 O    -0.00371   -0.00413    0.00650
 16 O     0.00371   -0.00413    0.00650
 17 O     0.00000   -0.12625    0.19464
 18 O    -0.00000    0.00652   -0.03762
 19 Mo    0.00000   -0.01997    0.33417
 20 Mo   -0.00000    0.10967   -0.70326
 21 O    -0.12160    0.13723    0.13828
 22 O     0.12160    0.13723    0.13828
 23 O     0.00000   -0.01592   -0.33296
 24 O     0.00000   -0.00222    0.80310
 25 Mo    0.00000   -0.01162   -3.12911
 26 Mo    0.00000   -0.00171    2.35760
 27 O     2.46877   -0.00013   -0.42328
 28 O    -2.46877   -0.00013   -0.42328
 29 O    -0.00000    0.00725    2.32406
 30 O     0.00000   -0.01864   -3.00999
 31 Mo   -0.00000    0.26206   -0.09188
 32 Mo    0.00000   -0.01454   -0.00712
 33 O     2.61235   -0.02707   -0.26561
 34 O    -2.61235   -0.02707   -0.26561
 35 O    -0.00000    0.03474    2.21473
 36 O     0.00000   -0.02278    0.06200
 37 Mo   -0.00000    0.00984   -0.00524
 38 Mo    0.00000   -0.00859    0.02653
 39 O     0.00681   -0.00991    0.00983
 40 O    -0.00681   -0.00991    0.00983
 41 O     0.00000   -0.08074    0.55564
 42 O     0.00000    0.00208   -0.07522
 43 Mo   -0.00000    0.00378    0.20083
 44 Mo    0.00000   -0.03189   -0.61990
 45 O     0.02910   -0.06481   -0.07624
 46 O    -0.02910   -0.06481   -0.07624
 47 O    -0.00000    0.07352   -0.14276
 48 O     0.00000   -0.00304    0.79258
 49 Mo   -0.00000    0.02226   -3.11500
 50 Mo   -0.00000    0.00463    2.33789
 51 O     2.46432   -0.00008   -0.42475
 52 O    -2.46432   -0.00008   -0.42475
 53 O    -0.00000    0.02277    2.33743
 54 O    -0.00000    0.00604   -3.00282
 55 Mo    0.00000   -0.03247    0.12616
 56 Mo    0.00000   -0.02231   -0.06665
 57 O     2.60145    0.02861   -0.27285
 58 O    -2.60145    0.02861   -0.27285
 59 O     0.00000   -0.06407    2.45653
 60 O     0.00000   -0.01201    0.04173
 61 Mo   -0.00000    0.13931   -0.02051
 62 Mo    0.00000   -0.01176   -0.02120
 63 O     0.00497    0.00202    0.00633
 64 O    -0.00497    0.00202    0.00633
 65 O    -0.00000    0.09583   -0.09808
 66 O     0.00000    0.00787   -0.00386
 67 Mo    0.00000   -0.00752    0.38503
 68 Mo   -0.00000    0.02517    0.36690
 69 O    -0.01250   -0.04619   -0.01106
 70 O     0.01250   -0.04619   -0.01106
 71 O     0.00000   -0.06869   -0.28586
 72 O     0.00000   -0.03094   -0.02800
 73 N     0.00000   -0.05865   -0.10648
 74 O     0.00000   -0.00776    0.01734
 75 N    -0.00000    0.03350   -0.02070

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.523693   26.794597    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.376591   25.573296    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.840411   24.927184    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.448724   24.782529    ( 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  19:27:42  -4.83   +inf  -638.778620    3      1      
iter:   2  19:29:49  -5.27  -4.01  -638.782728    3      1      
iter:   3  19:31:56  -5.42  -3.54  -638.777469    2      1      
iter:   4  19:34:03  -5.55  -3.79  -638.778460    2      1      
iter:   5  19:36:12  -5.85  -4.11  -638.777860    3      1      
iter:   6  19:38:20  -6.30  -4.50  -638.778088    2      1      
iter:   7  19:40:27  -6.35  -4.81  -638.777907    2      1      
iter:   8  19:42:35  -6.33  -4.69  -638.778121    2      1      
iter:   9  19:44:42  -6.62  -4.86  -638.777988    2      1      
iter:  10  19:46:50  -6.90  -5.14  -638.778014    2      1      
iter:  11  19:48:58  -7.26  -5.42  -638.778032    2      1      
iter:  12  19:51:05  -7.71  -5.44  -638.777991    2      1      

Converged after 12 iterations.

Dipole moment: (-59.249440, -45.062943, -1.083456) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.732710
Potential:     -418.091659
External:        +0.000000
XC:            -443.243921
Entropy (-ST):   -1.282148
Local:          +13.465953
--------------------------
Free energy:   -639.419065
Extrapolated:  -638.777991

Fermi level: -5.89971

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.77015    0.04776
  0   322     -5.75718    0.04308
  0   323     -5.71120    0.02929
  0   324     -5.70710    0.02826

  1   321     -6.01427    0.33720
  1   322     -5.99427    0.32010
  1   323     -5.96221    0.28949
  1   324     -5.93395    0.25990



Forces in eV/Ang:
  0 O    -0.00000    0.00806    0.80684
  1 Mo    0.00000   -0.02458   -3.09143
  2 Mo    0.00000   -0.00320    2.34477
  3 O     2.46481    0.00046   -0.42171
  4 O    -2.46481    0.00046   -0.42171
  5 O     0.00000   -0.01387    2.34050
  6 O    -0.00000    0.00290   -3.02471
  7 Mo    0.00000   -0.16963   -0.17480
  8 Mo   -0.00000    0.05886   -0.19090
  9 O     2.62524    0.02073   -0.24523
 10 O    -2.62524    0.02073   -0.24523
 11 O     0.00000   -0.02733    2.22321
 12 O    -0.00000    0.01803    0.03692
 13 Mo    0.00000   -0.10947    0.02004
 14 Mo   -0.00000    0.02282   -0.00020
 15 O    -0.00378   -0.00418    0.00672
 16 O     0.00378   -0.00418    0.00672
 17 O     0.00000   -0.12634    0.19525
 18 O    -0.00000    0.00654   -0.03764
 19 Mo    0.00000   -0.01972    0.33474
 20 Mo   -0.00000    0.10894   -0.70406
 21 O    -0.12191    0.13716    0.13840
 22 O     0.12191    0.13716    0.13840
 23 O     0.00000   -0.01580   -0.33358
 24 O     0.00000   -0.00221    0.80295
 25 Mo    0.00000   -0.01161   -3.12914
 26 Mo    0.00000   -0.00171    2.35784
 27 O     2.46911   -0.00013   -0.42314
 28 O    -2.46911   -0.00013   -0.42314
 29 O    -0.00000    0.00726    2.32433
 30 O     0.00000   -0.01867   -3.00968
 31 Mo   -0.00000    0.26205   -0.09152
 32 Mo    0.00000   -0.01453   -0.00673
 33 O     2.61249   -0.02708   -0.26545
 34 O    -2.61249   -0.02708   -0.26545
 35 O    -0.00000    0.03473    2.21502
 36 O     0.00000   -0.02276    0.06222
 37 Mo   -0.00000    0.00984   -0.00475
 38 Mo    0.00000   -0.00866    0.02703
 39 O     0.00673   -0.00988    0.01000
 40 O    -0.00673   -0.00988    0.01000
 41 O     0.00000   -0.08040    0.55570
 42 O     0.00000    0.00202   -0.07532
 43 Mo   -0.00000    0.00355    0.20176
 44 Mo    0.00000   -0.03373   -0.61448
 45 O     0.02868   -0.06417   -0.07646
 46 O    -0.02868   -0.06417   -0.07646
 47 O    -0.00000    0.07379   -0.14293
 48 O     0.00000   -0.00304    0.79242
 49 Mo   -0.00000    0.02223   -3.11503
 50 Mo   -0.00000    0.00462    2.33812
 51 O     2.46466   -0.00008   -0.42460
 52 O    -2.46466   -0.00008   -0.42460
 53 O    -0.00000    0.02278    2.33766
 54 O    -0.00000    0.00608   -3.00252
 55 Mo    0.00000   -0.03247    0.12647
 56 Mo    0.00000   -0.02231   -0.06628
 57 O     2.60158    0.02861   -0.27269
 58 O    -2.60158    0.02861   -0.27269
 59 O     0.00000   -0.06407    2.45684
 60 O     0.00000   -0.01197    0.04196
 61 Mo   -0.00000    0.13905   -0.02003
 62 Mo    0.00000   -0.01168   -0.02067
 63 O     0.00485    0.00206    0.00651
 64 O    -0.00485    0.00206    0.00651
 65 O    -0.00000    0.09578   -0.09763
 66 O     0.00000    0.00781   -0.00399
 67 Mo    0.00000   -0.00777    0.38611
 68 Mo   -0.00000    0.02548    0.36683
 69 O    -0.01315   -0.04598   -0.01115
 70 O     0.01315   -0.04598   -0.01115
 71 O     0.00000   -0.06903   -0.28605
 72 O     0.00000   -0.04651   -0.07900
 73 N     0.00000   -0.04114   -0.04838
 74 O     0.00000   -0.02439    0.02157
 75 N    -0.00000    0.04185   -0.02406

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.524991   26.796492    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.374369   25.574402    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.838108   24.926420    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.445216   24.782725    ( 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  20:09:08  -4.02   +inf  -638.793768    3      1      
iter:   2  20:11:15  -3.74  -3.15  -638.944969    3      1      
iter:   3  20:13:22  -4.10  -2.45  -638.781527    3      1      
iter:   4  20:15:30  -4.51  -3.51  -638.780423    3      1      
iter:   5  20:17:38  -4.91  -3.68  -638.777129    3      1      
iter:   6  20:19:46  -5.46  -4.25  -638.777675    2      1      
iter:   7  20:21:54  -5.50  -4.53  -638.777344    2      1      
iter:   8  20:24:01  -5.58  -4.37  -638.778029    2      1      
iter:   9  20:26:08  -5.85  -4.35  -638.777490    2      1      
iter:  10  20:28:15  -6.23  -4.68  -638.777521    2      1      
iter:  11  20:30:24  -6.54  -4.69  -638.777417    2      1      
iter:  12  20:32:32  -6.68  -4.60  -638.777550    2      1      
iter:  13  20:34:40  -7.05  -5.14  -638.777560    2      1      
iter:  14  20:36:48  -7.22  -5.21  -638.777643    2      1      
iter:  15  20:38:56  -7.62  -5.14  -638.777510    2      1      

Converged after 15 iterations.

Dipole moment: (-59.249467, -45.061521, -1.087165) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.584491
Potential:     -417.978585
External:        +0.000000
XC:            -443.209403
Entropy (-ST):   -1.282433
Local:          +13.467203
--------------------------
Free energy:   -639.418726
Extrapolated:  -638.777510

Fermi level: -5.90303

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.77360    0.04781
  0   322     -5.76052    0.04308
  0   323     -5.71447    0.02928
  0   324     -5.71043    0.02827

  1   321     -6.01750    0.33713
  1   322     -5.99760    0.32012
  1   323     -5.96543    0.28939
  1   324     -5.93745    0.26010



Forces in eV/Ang:
  0 O    -0.00000    0.00806    0.80694
  1 Mo    0.00000   -0.02456   -3.09077
  2 Mo    0.00000   -0.00319    2.34560
  3 O     2.46525    0.00046   -0.42139
  4 O    -2.46525    0.00046   -0.42139
  5 O     0.00000   -0.01387    2.34094
  6 O    -0.00000    0.00290   -3.02425
  7 Mo    0.00000   -0.16961   -0.17436
  8 Mo   -0.00000    0.05884   -0.19075
  9 O     2.62512    0.02074   -0.24502
 10 O    -2.62512    0.02074   -0.24502
 11 O     0.00000   -0.02735    2.22302
 12 O    -0.00000    0.01815    0.03713
 13 Mo    0.00000   -0.10920    0.02035
 14 Mo   -0.00000    0.02287    0.00009
 15 O    -0.00396   -0.00423    0.00683
 16 O     0.00396   -0.00423    0.00683
 17 O     0.00000   -0.12674    0.19572
 18 O    -0.00000    0.00654   -0.03753
 19 Mo    0.00000   -0.01932    0.33411
 20 Mo   -0.00000    0.10690   -0.70912
 21 O    -0.12194    0.13737    0.13849
 22 O     0.12194    0.13737    0.13849
 23 O     0.00000   -0.01562   -0.33486
 24 O     0.00000   -0.00221    0.80306
 25 Mo    0.00000   -0.01161   -3.12847
 26 Mo    0.00000   -0.00171    2.35866
 27 O     2.46954   -0.00013   -0.42281
 28 O    -2.46954   -0.00013   -0.42281
 29 O    -0.00000    0.00726    2.32470
 30 O     0.00000   -0.01869   -3.00920
 31 Mo   -0.00000    0.26206   -0.09107
 32 Mo    0.00000   -0.01451   -0.00662
 33 O     2.61238   -0.02709   -0.26522
 34 O    -2.61238   -0.02709   -0.26522
 35 O    -0.00000    0.03471    2.21489
 36 O     0.00000   -0.02278    0.06221
 37 Mo   -0.00000    0.00949   -0.00473
 38 Mo    0.00000   -0.00866    0.02711
 39 O     0.00654   -0.00989    0.01011
 40 O    -0.00654   -0.00989    0.01011
 41 O     0.00000   -0.07931    0.55650
 42 O     0.00000    0.00197   -0.07533
 43 Mo   -0.00000    0.00320    0.20170
 44 Mo    0.00000   -0.04748   -0.59465
 45 O     0.02907   -0.06349   -0.07779
 46 O    -0.02907   -0.06349   -0.07779
 47 O    -0.00000    0.07404   -0.14408
 48 O     0.00000   -0.00304    0.79253
 49 Mo   -0.00000    0.02222   -3.11437
 50 Mo   -0.00000    0.00462    2.33894
 51 O     2.46509   -0.00008   -0.42427
 52 O    -2.46509   -0.00008   -0.42427
 53 O    -0.00000    0.02278    2.33809
 54 O    -0.00000    0.00609   -3.00207
 55 Mo    0.00000   -0.03249    0.12690
 56 Mo    0.00000   -0.02231   -0.06600
 57 O     2.60147    0.02861   -0.27246
 58 O    -2.60147    0.02861   -0.27246
 59 O     0.00000   -0.06405    2.45667
 60 O     0.00000   -0.01205    0.04187
 61 Mo   -0.00000    0.13873   -0.01999
 62 Mo    0.00000   -0.01159   -0.02056
 63 O     0.00469    0.00209    0.00661
 64 O    -0.00469    0.00209    0.00661
 65 O    -0.00000    0.09564   -0.09774
 66 O     0.00000    0.00779   -0.00430
 67 Mo    0.00000   -0.00905    0.38539
 68 Mo   -0.00000    0.02720    0.36535
 69 O    -0.01464   -0.04563   -0.01125
 70 O     0.01464   -0.04563   -0.01125
 71 O     0.00000   -0.06882   -0.28650
 72 O     0.00000   -0.06268   -0.14205
 73 N     0.00000   -0.01919    0.02042
 74 O     0.00000   -0.04120    0.02620
 75 N    -0.00000    0.05510   -0.03436

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.526360   26.797810    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.372054   25.577002    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.834998   24.925513    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.440909   24.782577    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:50:41  -3.92   +inf  -638.800281    2      1      
iter:   2  20:52:47  -3.51  -3.04  -639.083580    3      1      
iter:   3  20:54:54  -3.83  -2.32  -638.778873    3      1      
iter:   4  20:57:00  -4.59  -3.82  -638.777785    3      1      
iter:   5  20:59:08  -4.88  -4.09  -638.777718    3      1      
iter:   6  21:01:16  -5.12  -4.08  -638.776739    3      1      
iter:   7  21:03:23  -5.46  -4.34  -638.777168    2      1      
iter:   8  21:05:30  -5.69  -4.69  -638.776780    2      1      
iter:   9  21:07:39  -5.93  -4.31  -638.777224    2      1      
iter:  10  21:09:47  -6.32  -4.83  -638.777325    2      1      
iter:  11  21:11:55  -6.68  -4.65  -638.777091    2      1      
iter:  12  21:14:01  -6.83  -4.67  -638.777202    2      1      
iter:  13  21:16:09  -7.16  -4.97  -638.777214    2      1      
iter:  14  21:18:17  -7.38  -5.05  -638.777065    2      1      
iter:  15  21:20:24  -7.60  -4.92  -638.777155    2      1      

Converged after 15 iterations.

Dipole moment: (-59.249488, -45.061529, -1.086797) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.612784
Potential:     -418.003111
External:        +0.000000
XC:            -443.214263
Entropy (-ST):   -1.282427
Local:          +13.468648
--------------------------
Free energy:   -639.418368
Extrapolated:  -638.777155

Fermi level: -5.90295

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.77332    0.04773
  0   322     -5.76037    0.04306
  0   323     -5.71447    0.02930
  0   324     -5.71037    0.02827

  1   321     -6.01749    0.33719
  1   322     -5.99747    0.32006
  1   323     -5.96553    0.28957
  1   324     -5.93758    0.26032



Forces in eV/Ang:
  0 O    -0.00000    0.00805    0.80691
  1 Mo    0.00000   -0.02454   -3.09153
  2 Mo    0.00000   -0.00320    2.34434
  3 O     2.46461    0.00047   -0.42179
  4 O    -2.46461    0.00047   -0.42179
  5 O     0.00000   -0.01388    2.34052
  6 O    -0.00000    0.00291   -3.02528
  7 Mo    0.00000   -0.16963   -0.17470
  8 Mo   -0.00000    0.05882   -0.19127
  9 O     2.62524    0.02076   -0.24515
 10 O    -2.62524    0.02076   -0.24515
 11 O     0.00000   -0.02736    2.22299
 12 O    -0.00000    0.01816    0.03738
 13 Mo    0.00000   -0.10886    0.02065
 14 Mo   -0.00000    0.02291    0.00033
 15 O    -0.00399   -0.00422    0.00683
 16 O     0.00399   -0.00422    0.00683
 17 O     0.00000   -0.12711    0.19575
 18 O    -0.00000    0.00640   -0.03764
 19 Mo    0.00000   -0.01928    0.33417
 20 Mo   -0.00000    0.10392   -0.71487
 21 O    -0.12154    0.13774    0.13929
 22 O     0.12154    0.13774    0.13929
 23 O     0.00000   -0.01548   -0.33436
 24 O     0.00000   -0.00220    0.80303
 25 Mo    0.00000   -0.01160   -3.12923
 26 Mo    0.00000   -0.00172    2.35740
 27 O     2.46891   -0.00014   -0.42321
 28 O    -2.46891   -0.00014   -0.42321
 29 O    -0.00000    0.00726    2.32425
 30 O     0.00000   -0.01866   -3.01026
 31 Mo   -0.00000    0.26207   -0.09147
 32 Mo    0.00000   -0.01449   -0.00707
 33 O     2.61251   -0.02709   -0.26537
 34 O    -2.61251   -0.02709   -0.26537
 35 O    -0.00000    0.03470    2.21491
 36 O     0.00000   -0.02277    0.06232
 37 Mo   -0.00000    0.00899   -0.00513
 38 Mo    0.00000   -0.00870    0.02695
 39 O     0.00657   -0.00989    0.01026
 40 O    -0.00657   -0.00989    0.01026
 41 O     0.00000   -0.07796    0.55759
 42 O     0.00000    0.00198   -0.07496
 43 Mo   -0.00000    0.00323    0.20215
 44 Mo    0.00000   -0.06407   -0.57487
 45 O     0.03089   -0.06352   -0.08027
 46 O    -0.03089   -0.06352   -0.08027
 47 O    -0.00000    0.07411   -0.14404
 48 O     0.00000   -0.00304    0.79252
 49 Mo   -0.00000    0.02219   -3.11513
 50 Mo   -0.00000    0.00464    2.33768
 51 O     2.46447   -0.00008   -0.42467
 52 O    -2.46447   -0.00008   -0.42467
 53 O    -0.00000    0.02279    2.33763
 54 O    -0.00000    0.00605   -3.00313
 55 Mo    0.00000   -0.03248    0.12653
 56 Mo    0.00000   -0.02232   -0.06626
 57 O     2.60161    0.02861   -0.27260
 58 O    -2.60161    0.02861   -0.27260
 59 O     0.00000   -0.06402    2.45667
 60 O     0.00000   -0.01204    0.04174
 61 Mo   -0.00000    0.13841   -0.02001
 62 Mo    0.00000   -0.01154   -0.02043
 63 O     0.00488    0.00202    0.00685
 64 O    -0.00488    0.00202    0.00685
 65 O    -0.00000    0.09555   -0.09799
 66 O     0.00000    0.00777   -0.00434
 67 Mo    0.00000   -0.01079    0.38453
 68 Mo   -0.00000    0.02903    0.36530
 69 O    -0.01603   -0.04530   -0.01126
 70 O     0.01603   -0.04530   -0.01126
 71 O     0.00000   -0.06829   -0.28562
 72 O     0.00000   -0.05569   -0.08073
 73 N     0.00000   -0.03306   -0.04345
 74 O     0.00000   -0.03953    0.02981
 75 N    -0.00000    0.05983   -0.03107

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.527488   26.798985    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.370522   25.578084    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.832968   24.924538    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.437741   24.781933    ( 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  21:34:42  -4.23   +inf  -638.781561    3      1      
iter:   2  21:36:49  -4.41  -3.52  -638.794385    3      1      
iter:   3  21:38:56  -4.64  -2.86  -638.778625    3      1      
iter:   4  21:41:03  -4.97  -3.81  -638.777947    3      1      
iter:   5  21:43:11  -5.31  -3.91  -638.776710    3      1      
iter:   6  21:45:19  -5.84  -4.67  -638.776721    2      1      
iter:   7  21:47:26  -5.69  -4.52  -638.776860    2      1      
iter:   8  21:49:35  -6.02  -4.87  -638.776690    2      1      
iter:   9  21:51:44  -6.24  -4.67  -638.777023    2      1      
iter:  10  21:53:51  -6.53  -4.55  -638.777057    2      1      
iter:  11  21:55:58  -6.81  -4.47  -638.776822    2      1      
iter:  12  21:58:06  -7.12  -5.14  -638.776813    2      1      
iter:  13  22:00:12  -7.42  -5.31  -638.776845    2      1      

Converged after 13 iterations.

Dipole moment: (-59.249496, -45.060952, -1.088077) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.574333
Potential:     -417.975498
External:        +0.000000
XC:            -443.201901
Entropy (-ST):   -1.282439
Local:          +13.467442
--------------------------
Free energy:   -639.418065
Extrapolated:  -638.776845

Fermi level: -5.90433

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.77453    0.04767
  0   322     -5.76168    0.04303
  0   323     -5.71602    0.02934
  0   324     -5.71177    0.02828

  1   321     -6.01886    0.33718
  1   322     -5.99875    0.31997
  1   323     -5.96704    0.28970
  1   324     -5.93913    0.26050



Forces in eV/Ang:
  0 O    -0.00000    0.00805    0.80720
  1 Mo    0.00000   -0.02454   -3.09183
  2 Mo    0.00000   -0.00319    2.34436
  3 O     2.46444    0.00045   -0.42180
  4 O    -2.46444    0.00045   -0.42180
  5 O     0.00000   -0.01386    2.34040
  6 O    -0.00000    0.00291   -3.02501
  7 Mo    0.00000   -0.16965   -0.17505
  8 Mo   -0.00000    0.05881   -0.19172
  9 O     2.62511    0.02077   -0.24532
 10 O    -2.62511    0.02077   -0.24532
 11 O     0.00000   -0.02733    2.22296
 12 O    -0.00000    0.01816    0.03754
 13 Mo    0.00000   -0.10868    0.02056
 14 Mo   -0.00000    0.02304   -0.00000
 15 O    -0.00372   -0.00427    0.00678
 16 O     0.00372   -0.00427    0.00678
 17 O     0.00000   -0.12751    0.19641
 18 O    -0.00000    0.00634   -0.03747
 19 Mo    0.00000   -0.01907    0.33425
 20 Mo   -0.00000    0.10133   -0.71973
 21 O    -0.12160    0.13797    0.13935
 22 O     0.12160    0.13797    0.13935
 23 O     0.00000   -0.01519   -0.33443
 24 O     0.00000   -0.00218    0.80332
 25 Mo    0.00000   -0.01158   -3.12949
 26 Mo    0.00000   -0.00171    2.35739
 27 O     2.46872   -0.00011   -0.42322
 28 O    -2.46872   -0.00011   -0.42322
 29 O    -0.00000    0.00727    2.32416
 30 O     0.00000   -0.01864   -3.01000
 31 Mo   -0.00000    0.26211   -0.09180
 32 Mo    0.00000   -0.01447   -0.00740
 33 O     2.61237   -0.02709   -0.26554
 34 O    -2.61237   -0.02709   -0.26554
 35 O    -0.00000    0.03473    2.21505
 36 O     0.00000   -0.02274    0.06246
 37 Mo   -0.00000    0.00879   -0.00564
 38 Mo    0.00000   -0.00871    0.02616
 39 O     0.00673   -0.00977    0.01027
 40 O    -0.00673   -0.00977    0.01027
 41 O     0.00000   -0.07705    0.55779
 42 O     0.00000    0.00183   -0.07465
 43 Mo   -0.00000    0.00283    0.20304
 44 Mo    0.00000   -0.07050   -0.57026
 45 O     0.03178   -0.06327   -0.08227
 46 O    -0.03178   -0.06327   -0.08227
 47 O    -0.00000    0.07373   -0.14394
 48 O     0.00000   -0.00305    0.79283
 49 Mo   -0.00000    0.02217   -3.11544
 50 Mo   -0.00000    0.00461    2.33769
 51 O     2.46426   -0.00008   -0.42469
 52 O    -2.46426   -0.00008   -0.42469
 53 O    -0.00000    0.02276    2.33746
 54 O    -0.00000    0.00603   -3.00287
 55 Mo    0.00000   -0.03250    0.12618
 56 Mo    0.00000   -0.02235   -0.06656
 57 O     2.60148    0.02860   -0.27276
 58 O    -2.60148    0.02860   -0.27276
 59 O     0.00000   -0.06406    2.45674
 60 O     0.00000   -0.01200    0.04166
 61 Mo   -0.00000    0.13809   -0.02052
 62 Mo    0.00000   -0.01163   -0.02087
 63 O     0.00500    0.00192    0.00690
 64 O    -0.00500    0.00192    0.00690
 65 O    -0.00000    0.09560   -0.09775
 66 O     0.00000    0.00777   -0.00430
 67 Mo    0.00000   -0.01171    0.38453
 68 Mo   -0.00000    0.03099    0.36423
 69 O    -0.01650   -0.04466   -0.01178
 70 O     0.01650   -0.04466   -0.01178
 71 O     0.00000   -0.06788   -0.28517
 72 O     0.00000   -0.06242   -0.11026
 73 N     0.00000   -0.01759   -0.02710
 74 O     0.00000   -0.04678    0.02984
 75 N    -0.00000    0.06601   -0.01226

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.528500   26.798936    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.369686   25.579926    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.830719   24.923235    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.434446   24.781160    ( 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  22:12:05  -4.16   +inf  -638.776795    3      1      
iter:   2  22:14:12  -3.74  -3.16  -639.012918    3      1      
iter:   3  22:16:18  -4.07  -2.46  -638.775622    3      1      
iter:   4  22:18:25  -4.66  -3.86  -638.776176    3      1      
iter:   5  22:20:33  -5.15  -3.98  -638.776268    3      1      
iter:   6  22:22:40  -5.36  -4.28  -638.776715    2      1      
iter:   7  22:24:48  -5.44  -4.40  -638.776549    2      1      
iter:   8  22:26:55  -5.72  -4.67  -638.776511    2      1      
iter:   9  22:29:05  -6.21  -4.77  -638.776358    2      1      
iter:  10  22:31:11  -6.68  -4.83  -638.776679    2      1      
iter:  11  22:33:19  -6.73  -4.45  -638.776319    2      1      
iter:  12  22:35:26  -6.97  -4.79  -638.776386    2      1      
iter:  13  22:37:34  -7.31  -5.01  -638.776577    2      1      
iter:  14  22:39:42  -7.44  -4.80  -638.776431    2      1      

Converged after 14 iterations.

Dipole moment: (-59.249489, -45.061610, -1.085687) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.745100
Potential:     -418.109076
External:        +0.000000
XC:            -443.240344
Entropy (-ST):   -1.282614
Local:          +13.469197
--------------------------
Free energy:   -639.417739
Extrapolated:  -638.776431

Fermi level: -5.90189

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.77229    0.04774
  0   322     -5.75922    0.04303
  0   323     -5.71363    0.02935
  0   324     -5.70935    0.02828

  1   321     -6.01633    0.33711
  1   322     -5.99637    0.32003
  1   323     -5.96449    0.28959
  1   324     -5.93680    0.26062



Forces in eV/Ang:
  0 O    -0.00000    0.00804    0.80680
  1 Mo    0.00000   -0.02451   -3.09151
  2 Mo    0.00000   -0.00321    2.34487
  3 O     2.46471    0.00046   -0.42168
  4 O    -2.46471    0.00046   -0.42168
  5 O     0.00000   -0.01388    2.34077
  6 O    -0.00000    0.00289   -3.02442
  7 Mo    0.00000   -0.16962   -0.17501
  8 Mo   -0.00000    0.05877   -0.19173
  9 O     2.62514    0.02079   -0.24518
 10 O    -2.62514    0.02079   -0.24518
 11 O     0.00000   -0.02734    2.22306
 12 O    -0.00000    0.01808    0.03775
 13 Mo    0.00000   -0.10834    0.02066
 14 Mo   -0.00000    0.02300    0.00006
 15 O    -0.00406   -0.00429    0.00645
 16 O     0.00406   -0.00429    0.00645
 17 O     0.00000   -0.12774    0.19599
 18 O    -0.00000    0.00617   -0.03775
 19 Mo    0.00000   -0.01867    0.33337
 20 Mo   -0.00000    0.09875   -0.72301
 21 O    -0.12113    0.13821    0.13999
 22 O     0.12113    0.13821    0.13999
 23 O     0.00000   -0.01501   -0.33418
 24 O     0.00000   -0.00219    0.80291
 25 Mo    0.00000   -0.01158   -3.12913
 26 Mo    0.00000   -0.00171    2.35793
 27 O     2.46900   -0.00014   -0.42310
 28 O    -2.46900   -0.00014   -0.42310
 29 O    -0.00000    0.00726    2.32458
 30 O     0.00000   -0.01868   -3.00935
 31 Mo   -0.00000    0.26209   -0.09181
 32 Mo    0.00000   -0.01444   -0.00733
 33 O     2.61239   -0.02711   -0.26542
 34 O    -2.61239   -0.02711   -0.26542
 35 O    -0.00000    0.03473    2.21508
 36 O     0.00000   -0.02267    0.06253
 37 Mo   -0.00000    0.00848   -0.00591
 38 Mo    0.00000   -0.00880    0.02617
 39 O     0.00639   -0.00979    0.00991
 40 O    -0.00639   -0.00979    0.00991
 41 O     0.00000   -0.07584    0.55819
 42 O     0.00000    0.00170   -0.07472
 43 Mo   -0.00000    0.00232    0.20235
 44 Mo    0.00000   -0.07837   -0.56784
 45 O     0.03333   -0.06320   -0.08440
 46 O    -0.03333   -0.06320   -0.08440
 47 O    -0.00000    0.07355   -0.14393
 48 O     0.00000   -0.00304    0.79243
 49 Mo   -0.00000    0.02214   -3.11508
 50 Mo   -0.00000    0.00463    2.33825
 51 O     2.46455   -0.00006   -0.42456
 52 O    -2.46455   -0.00006   -0.42456
 53 O    -0.00000    0.02278    2.33780
 54 O    -0.00000    0.00608   -3.00227
 55 Mo    0.00000   -0.03251    0.12613
 56 Mo    0.00000   -0.02235   -0.06645
 57 O     2.60153    0.02861   -0.27263
 58 O    -2.60153    0.02861   -0.27263
 59 O     0.00000   -0.06406    2.45685
 60 O     0.00000   -0.01190    0.04158
 61 Mo   -0.00000    0.13760   -0.02056
 62 Mo    0.00000   -0.01138   -0.02050
 63 O     0.00472    0.00195    0.00653
 64 O    -0.00472    0.00195    0.00653
 65 O    -0.00000    0.09569   -0.09799
 66 O     0.00000    0.00790   -0.00464
 67 Mo    0.00000   -0.01253    0.38246
 68 Mo   -0.00000    0.03230    0.36375
 69 O    -0.01712   -0.04424   -0.01279
 70 O     0.01712   -0.04424   -0.01279
 71 O     0.00000   -0.06751   -0.28454
 72 O     0.00000   -0.04597   -0.00287
 73 N     0.00000   -0.05778   -0.12682
 74 O     0.00000   -0.03744    0.03296
 75 N    -0.00000    0.07601   -0.00446

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.533708   26.803029    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.363957   25.586660    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.819381   24.917888    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.418683   24.778511    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:49:25  -2.88   +inf  -638.780606    3      1      
iter:   2  22:51:32  -3.43  -3.19  -638.905327    3      1      
iter:   3  22:53:39  -3.76  -2.58  -638.775230    3      1      
iter:   4  22:55:47  -4.06  -3.16  -638.776153    3      1      
iter:   5  22:57:54  -4.12  -3.47  -638.774635    3      1      
iter:   6  23:00:02  -4.39  -3.72  -638.772841    2      1      
iter:   7  23:02:10  -4.46  -3.99  -638.774069    2      1      
iter:   8  23:04:18  -4.78  -4.04  -638.773338    2      1      
iter:   9  23:06:27  -5.11  -4.15  -638.773712    2      1      
iter:  10  23:08:36  -5.45  -4.29  -638.774089    2      1      
iter:  11  23:10:44  -5.75  -4.10  -638.773208    3      1      
iter:  12  23:12:51  -6.14  -4.24  -638.773538    2      1      
iter:  13  23:14:58  -6.08  -4.61  -638.773385    2      1      
iter:  14  23:17:06  -6.31  -4.72  -638.773534    2      1      
iter:  15  23:19:15  -6.58  -4.79  -638.773527    2      1      
iter:  16  23:21:21  -6.85  -4.91  -638.773464    2      1      
iter:  17  23:23:29  -6.98  -4.74  -638.773858    2      1      
iter:  18  23:25:38  -7.02  -4.45  -638.773522    2      1      
iter:  19  23:27:45  -7.29  -4.92  -638.773553    2      1      
iter:  20  23:29:53  -7.53  -5.10  -638.773490    2      1      

Converged after 20 iterations.

Dipole moment: (-59.249524, -45.059796, -1.087529) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.923060
Potential:     -418.243875
External:        +0.000000
XC:            -443.279580
Entropy (-ST):   -1.283609
Local:          +13.468708
--------------------------
Free energy:   -639.415295
Extrapolated:  -638.773490

Fermi level: -5.90352

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.77399    0.04777
  0   322     -5.76072    0.04298
  0   323     -5.71565    0.02945
  0   324     -5.71112    0.02832

  1   321     -6.01778    0.33697
  1   322     -5.99798    0.32002
  1   323     -5.96615    0.28963
  1   324     -5.93918    0.26143



Forces in eV/Ang:
  0 O    -0.00000    0.00800    0.80686
  1 Mo    0.00000   -0.02444   -3.09117
  2 Mo    0.00000   -0.00321    2.34531
  3 O     2.46501    0.00047   -0.42155
  4 O    -2.46501    0.00047   -0.42155
  5 O     0.00000   -0.01389    2.34093
  6 O    -0.00000    0.00288   -3.02435
  7 Mo    0.00000   -0.16956   -0.17448
  8 Mo   -0.00000    0.05868   -0.19173
  9 O     2.62506    0.02087   -0.24505
 10 O    -2.62506    0.02087   -0.24505
 11 O     0.00000   -0.02735    2.22279
 12 O    -0.00000    0.01831    0.03866
 13 Mo    0.00000   -0.10715    0.02097
 14 Mo   -0.00000    0.02326   -0.00010
 15 O    -0.00417   -0.00445    0.00647
 16 O     0.00417   -0.00445    0.00647
 17 O     0.00000   -0.12922    0.19638
 18 O    -0.00000    0.00576   -0.03797
 19 Mo    0.00000   -0.01772    0.33256
 20 Mo   -0.00000    0.08748   -0.74208
 21 O    -0.12060    0.13927    0.14125
 22 O     0.12060    0.13927    0.14125
 23 O     0.00000   -0.01351   -0.33387
 24 O     0.00000   -0.00215    0.80300
 25 Mo    0.00000   -0.01156   -3.12870
 26 Mo    0.00000   -0.00171    2.35836
 27 O     2.46928   -0.00014   -0.42296
 28 O    -2.46928   -0.00014   -0.42296
 29 O    -0.00000    0.00727    2.32460
 30 O     0.00000   -0.01869   -3.00924
 31 Mo   -0.00000    0.26208   -0.09129
 32 Mo    0.00000   -0.01434   -0.00711
 33 O     2.61228   -0.02714   -0.26526
 34 O    -2.61228   -0.02714   -0.26526
 35 O    -0.00000    0.03470    2.21501
 36 O     0.00000   -0.02257    0.06281
 37 Mo    0.00000    0.00714   -0.00772
 38 Mo    0.00000   -0.00882    0.02481
 39 O     0.00614   -0.00966    0.00991
 40 O    -0.00614   -0.00966    0.00991
 41 O     0.00000   -0.07044    0.55925
 42 O     0.00000    0.00138   -0.07380
 43 Mo    0.00000    0.00111    0.20488
 44 Mo    0.00000   -0.12049   -0.54357
 45 O     0.03800   -0.06199   -0.09229
 46 O    -0.03800   -0.06199   -0.09229
 47 O    -0.00000    0.07286   -0.14278
 48 O     0.00000   -0.00303    0.79254
 49 Mo   -0.00000    0.02205   -3.11474
 50 Mo   -0.00000    0.00462    2.33868
 51 O     2.46485   -0.00006   -0.42442
 52 O    -2.46485   -0.00006   -0.42442
 53 O    -0.00000    0.02277    2.33782
 54 O    -0.00000    0.00607   -3.00223
 55 Mo    0.00000   -0.03253    0.12657
 56 Mo    0.00000   -0.02238   -0.06571
 57 O     2.60147    0.02861   -0.27244
 58 O    -2.60147    0.02861   -0.27244
 59 O     0.00000   -0.06405    2.45665
 60 O     0.00000   -0.01195    0.04119
 61 Mo   -0.00000    0.13563   -0.02173
 62 Mo    0.00000   -0.01124   -0.02082
 63 O     0.00465    0.00185    0.00668
 64 O    -0.00465    0.00185    0.00668
 65 O    -0.00000    0.09578   -0.09828
 66 O     0.00000    0.00781   -0.00520
 67 Mo    0.00000   -0.01748    0.38007
 68 Mo   -0.00000    0.03985    0.36029
 69 O    -0.02155   -0.04174   -0.01396
 70 O     0.02155   -0.04174   -0.01396
 71 O     0.00000   -0.06633   -0.28189
 72 O     0.00000   -0.03075    0.09493
 73 N     0.00000   -0.05392   -0.17710
 74 O     0.00000   -0.05042    0.04063
 75 N    -0.00000    0.15589    0.06844

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.531281   26.801192    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.367365   25.582450    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.825244   24.919996    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.427324   24.779850    ( 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  23:40:23  -3.43   +inf  -638.790634    3      1      
iter:   2  23:42:31  -3.59  -3.14  -638.958412    3      1      
iter:   3  23:44:38  -3.98  -2.43  -638.776491    3      1      
iter:   4  23:46:45  -4.54  -3.90  -638.775376    2      1      
iter:   5  23:48:53  -4.51  -4.13  -638.775986    2      1      
iter:   6  23:51:01  -4.99  -3.97  -638.775284    3      1      
iter:   7  23:53:09  -5.32  -4.18  -638.775269    2      1      
iter:   8  23:55:16  -5.46  -4.45  -638.775423    2      1      
iter:   9  23:57:24  -5.67  -4.52  -638.774717    2      1      
iter:  10  23:59:32  -5.97  -4.15  -638.775346    2      1      
iter:  11  00:01:40  -6.26  -4.68  -638.775367    2      1      
iter:  12  00:03:47  -6.57  -4.71  -638.775059    2      1      
iter:  13  00:05:54  -6.72  -4.51  -638.775320    2      1      
iter:  14  00:08:01  -6.94  -4.83  -638.775355    2      1      
iter:  15  00:10:09  -7.17  -4.92  -638.775223    2      1      
iter:  16  00:12:17  -7.45  -4.98  -638.775275    2      1      

Converged after 16 iterations.

Dipole moment: (-59.249513, -45.059662, -1.088278) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.785736
Potential:     -418.133135
External:        +0.000000
XC:            -443.254096
Entropy (-ST):   -1.283142
Local:          +13.467791
--------------------------
Free energy:   -639.416846
Extrapolated:  -638.775275

Fermi level: -5.90436

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.77468    0.04771
  0   322     -5.76164    0.04301
  0   323     -5.71634    0.02941
  0   324     -5.71189    0.02830

  1   321     -6.01878    0.33709
  1   322     -5.99881    0.32000
  1   323     -5.96705    0.28968
  1   324     -5.93971    0.26109



Forces in eV/Ang:
  0 O    -0.00000    0.00802    0.80714
  1 Mo    0.00000   -0.02449   -3.09163
  2 Mo    0.00000   -0.00321    2.34464
  3 O     2.46447    0.00045   -0.42179
  4 O    -2.46447    0.00045   -0.42179
  5 O     0.00000   -0.01389    2.34061
  6 O    -0.00000    0.00289   -3.02520
  7 Mo    0.00000   -0.16961   -0.17510
  8 Mo   -0.00000    0.05872   -0.19187
  9 O     2.62517    0.02083   -0.24528
 10 O    -2.62517    0.02083   -0.24528
 11 O     0.00000   -0.02734    2.22294
 12 O    -0.00000    0.01822    0.03817
 13 Mo    0.00000   -0.10783    0.02104
 14 Mo   -0.00000    0.02314    0.00030
 15 O    -0.00399   -0.00435    0.00677
 16 O     0.00399   -0.00435    0.00677
 17 O     0.00000   -0.12817    0.19612
 18 O    -0.00000    0.00600   -0.03765
 19 Mo    0.00000   -0.01816    0.33265
 20 Mo   -0.00000    0.09416   -0.73045
 21 O    -0.12091    0.13872    0.13970
 22 O     0.12091    0.13872    0.13970
 23 O     0.00000   -0.01412   -0.33461
 24 O     0.00000   -0.00217    0.80326
 25 Mo    0.00000   -0.01160   -3.12924
 26 Mo    0.00000   -0.00171    2.35770
 27 O     2.46877   -0.00014   -0.42321
 28 O    -2.46877   -0.00014   -0.42321
 29 O    -0.00000    0.00727    2.32424
 30 O     0.00000   -0.01865   -3.01013
 31 Mo   -0.00000    0.26209   -0.09187
 32 Mo    0.00000   -0.01439   -0.00744
 33 O     2.61241   -0.02712   -0.26549
 34 O    -2.61241   -0.02712   -0.26549
 35 O    -0.00000    0.03471    2.21505
 36 O     0.00000   -0.02260    0.06255
 37 Mo    0.00000    0.00785   -0.00662
 38 Mo    0.00000   -0.00874    0.02564
 39 O     0.00640   -0.00974    0.01026
 40 O    -0.00640   -0.00974    0.01026
 41 O     0.00000   -0.07358    0.55838
 42 O     0.00000    0.00155   -0.07405
 43 Mo    0.00000    0.00145    0.20389
 44 Mo    0.00000   -0.09762   -0.56744
 45 O     0.03466   -0.06268   -0.08725
 46 O    -0.03466   -0.06268   -0.08725
 47 O    -0.00000    0.07312   -0.14365
 48 O     0.00000   -0.00303    0.79279
 49 Mo   -0.00000    0.02213   -3.11523
 50 Mo   -0.00000    0.00462    2.33797
 51 O     2.46432   -0.00005   -0.42467
 52 O    -2.46432   -0.00005   -0.42467
 53 O    -0.00000    0.02278    2.33759
 54 O    -0.00000    0.00603   -3.00307
 55 Mo    0.00000   -0.03251    0.12604
 56 Mo    0.00000   -0.02235   -0.06618
 57 O     2.60157    0.02861   -0.27270
 58 O    -2.60157    0.02861   -0.27270
 59 O     0.00000   -0.06405    2.45666
 60 O     0.00000   -0.01200    0.04148
 61 Mo   -0.00000    0.13653   -0.02095
 62 Mo    0.00000   -0.01140   -0.02064
 63 O     0.00491    0.00190    0.00695
 64 O    -0.00491    0.00190    0.00695
 65 O    -0.00000    0.09585   -0.09789
 66 O     0.00000    0.00774   -0.00466
 67 Mo    0.00000   -0.01459    0.38122
 68 Mo   -0.00000    0.03472    0.36228
 69 O    -0.01871   -0.04271   -0.01371
 70 O     0.01871   -0.04271   -0.01371
 71 O     0.00000   -0.06692   -0.28399
 72 O     0.00000   -0.03972   -0.01492
 73 N     0.00000   -0.05036   -0.10137
 74 O     0.00000   -0.01156    0.04772
 75 N    -0.00000    0.09750    0.00664

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.531829   26.801278    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.367611   25.582249    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.825337   24.919283    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.427340   24.779623    ( 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  00:24:21  -5.56   +inf  -638.774924    2      1      
iter:   2  00:26:28  -5.50  -4.06  -638.781876    3      1      
iter:   3  00:28:36  -5.67  -3.39  -638.774992    3      1      
iter:   4  00:30:44  -6.13  -4.28  -638.775259    2      1      
iter:   5  00:32:51  -6.74  -4.73  -638.775330    2      1      
iter:   6  00:34:58  -6.84  -4.79  -638.775182    2      1      
iter:   7  00:37:07  -7.13  -5.29  -638.775227    2      1      
iter:   8  00:39:14  -7.34  -5.29  -638.775211    2      1      
iter:   9  00:41:23  -7.46  -5.47  -638.775233    2      1      

Converged after 9 iterations.

Dipole moment: (-59.249510, -45.059436, -1.088474) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.816804
Potential:     -418.159505
External:        +0.000000
XC:            -443.257296
Entropy (-ST):   -1.283088
Local:          +13.466308
--------------------------
Free energy:   -639.416777
Extrapolated:  -638.775233

Fermi level: -5.90465

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.77492    0.04769
  0   322     -5.76190    0.04300
  0   323     -5.71661    0.02941
  0   324     -5.71218    0.02830

  1   321     -6.01908    0.33710
  1   322     -5.99910    0.32000
  1   323     -5.96738    0.28972
  1   324     -5.93999    0.26109



Forces in eV/Ang:
  0 O    -0.00000    0.00803    0.80710
  1 Mo    0.00000   -0.02448   -3.09175
  2 Mo    0.00000   -0.00320    2.34450
  3 O     2.46448    0.00047   -0.42174
  4 O    -2.46448    0.00047   -0.42174
  5 O     0.00000   -0.01388    2.34056
  6 O    -0.00000    0.00289   -3.02507
  7 Mo    0.00000   -0.16960   -0.17504
  8 Mo   -0.00000    0.05872   -0.19197
  9 O     2.62523    0.02083   -0.24524
 10 O    -2.62523    0.02083   -0.24524
 11 O     0.00000   -0.02733    2.22307
 12 O    -0.00000    0.01814    0.03817
 13 Mo    0.00000   -0.10778    0.02126
 14 Mo   -0.00000    0.02318    0.00050
 15 O    -0.00392   -0.00436    0.00676
 16 O     0.00392   -0.00436    0.00676
 17 O     0.00000   -0.12813    0.19645
 18 O    -0.00000    0.00598   -0.03747
 19 Mo    0.00000   -0.01816    0.33328
 20 Mo   -0.00000    0.09266   -0.73218
 21 O    -0.12105    0.13870    0.14046
 22 O     0.12105    0.13870    0.14046
 23 O     0.00000   -0.01438   -0.33449
 24 O     0.00000   -0.00217    0.80324
 25 Mo    0.00000   -0.01158   -3.12933
 26 Mo    0.00000   -0.00172    2.35755
 27 O     2.46876   -0.00014   -0.42316
 28 O    -2.46876   -0.00014   -0.42316
 29 O    -0.00000    0.00727    2.32429
 30 O     0.00000   -0.01865   -3.01002
 31 Mo   -0.00000    0.26209   -0.09183
 32 Mo    0.00000   -0.01439   -0.00745
 33 O     2.61246   -0.02711   -0.26547
 34 O    -2.61246   -0.02711   -0.26547
 35 O    -0.00000    0.03471    2.21528
 36 O     0.00000   -0.02259    0.06260
 37 Mo    0.00000    0.00788   -0.00634
 38 Mo    0.00000   -0.00878    0.02584
 39 O     0.00643   -0.00970    0.01023
 40 O    -0.00643   -0.00970    0.01023
 41 O     0.00000   -0.07323    0.55838
 42 O     0.00000    0.00150   -0.07400
 43 Mo    0.00000    0.00141    0.20388
 44 Mo    0.00000   -0.09799   -0.57862
 45 O     0.03483   -0.06255   -0.08769
 46 O    -0.03483   -0.06255   -0.08769
 47 O    -0.00000    0.07309   -0.14343
 48 O     0.00000   -0.00304    0.79276
 49 Mo   -0.00000    0.02211   -3.11532
 50 Mo   -0.00000    0.00462    2.33787
 51 O     2.46432   -0.00007   -0.42462
 52 O    -2.46432   -0.00007   -0.42462
 53 O    -0.00000    0.02277    2.33753
 54 O    -0.00000    0.00604   -3.00294
 55 Mo    0.00000   -0.03251    0.12608
 56 Mo    0.00000   -0.02236   -0.06629
 57 O     2.60161    0.02860   -0.27266
 58 O    -2.60161    0.02860   -0.27266
 59 O     0.00000   -0.06406    2.45690
 60 O     0.00000   -0.01187    0.04145
 61 Mo   -0.00000    0.13643   -0.02069
 62 Mo    0.00000   -0.01142   -0.02031
 63 O     0.00485    0.00186    0.00697
 64 O    -0.00485    0.00186    0.00697
 65 O    -0.00000    0.09572   -0.09780
 66 O     0.00000    0.00775   -0.00455
 67 Mo    0.00000   -0.01440    0.38095
 68 Mo   -0.00000    0.03578    0.36148
 69 O    -0.01852   -0.04245   -0.01458
 70 O     0.01852   -0.04245   -0.01458
 71 O     0.00000   -0.06701   -0.28358
 72 O     0.00000   -0.04126   -0.01561
 73 N     0.00000   -0.05235   -0.09504
 74 O     0.00000   -0.02432    0.05777
 75 N    -0.00000    0.10408    0.02593

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.535101   26.803606    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.366290   25.584158    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.821613   24.916195    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.422923   24.779435    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:03:43  -3.72   +inf  -638.775727    3      1      
iter:   2  01:05:51  -4.24  -3.54  -638.804998    2      1      
iter:   3  01:07:58  -4.49  -2.96  -638.773797    3      1      
iter:   4  01:10:05  -4.56  -3.50  -638.775215    2      1      
iter:   5  01:12:13  -4.90  -3.76  -638.773717    3      1      
iter:   6  01:14:20  -5.23  -4.08  -638.773791    3      1      
iter:   7  01:16:27  -5.31  -4.36  -638.774137    2      1      
iter:   8  01:18:35  -5.58  -4.56  -638.773733    2      1      
iter:   9  01:20:43  -5.75  -4.25  -638.774304    2      1      
iter:  10  01:22:50  -6.03  -4.53  -638.774131    2      1      
iter:  11  01:24:56  -6.33  -4.84  -638.774029    2      1      
iter:  12  01:27:04  -6.64  -5.03  -638.774015    2      1      
iter:  13  01:29:10  -6.93  -5.11  -638.774066    2      1      
iter:  14  01:31:18  -7.24  -5.06  -638.773933    2      1      
iter:  15  01:33:26  -7.59  -4.89  -638.774110    2      1      

Converged after 15 iterations.

Dipole moment: (-59.249533, -45.057307, -1.091503) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.850388
Potential:     -418.185444
External:        +0.000000
XC:            -443.264986
Entropy (-ST):   -1.283426
Local:          +13.467645
--------------------------
Free energy:   -639.415823
Extrapolated:  -638.774110

Fermi level: -5.90776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.77785    0.04762
  0   322     -5.76495    0.04298
  0   323     -5.71996    0.02947
  0   324     -5.71533    0.02831

  1   321     -6.02222    0.33712
  1   322     -6.00212    0.31992
  1   323     -5.97064    0.28987
  1   324     -5.94351    0.26152



Forces in eV/Ang:
  0 O    -0.00000    0.00802    0.80749
  1 Mo    0.00000   -0.02446   -3.09225
  2 Mo    0.00000   -0.00321    2.34393
  3 O     2.46399    0.00047   -0.42196
  4 O    -2.46399    0.00047   -0.42196
  5 O     0.00000   -0.01387    2.34022
  6 O    -0.00000    0.00289   -3.02554
  7 Mo    0.00000   -0.16961   -0.17539
  8 Mo   -0.00000    0.05867   -0.19273
  9 O     2.62520    0.02086   -0.24559
 10 O    -2.62520    0.02086   -0.24559
 11 O     0.00000   -0.02732    2.22271
 12 O    -0.00000    0.01809    0.03810
 13 Mo    0.00000   -0.10753    0.02129
 14 Mo   -0.00000    0.02327    0.00032
 15 O    -0.00386   -0.00438    0.00647
 16 O     0.00386   -0.00438    0.00647
 17 O     0.00000   -0.12851    0.19671
 18 O    -0.00000    0.00587   -0.03753
 19 Mo    0.00000   -0.01763    0.33270
 20 Mo   -0.00000    0.08880   -0.73970
 21 O    -0.12077    0.13909    0.14090
 22 O     0.12077    0.13909    0.14090
 23 O     0.00000   -0.01406   -0.33501
 24 O     0.00000   -0.00217    0.80363
 25 Mo    0.00000   -0.01157   -3.12980
 26 Mo    0.00000   -0.00172    2.35698
 27 O     2.46827   -0.00014   -0.42338
 28 O    -2.46827   -0.00014   -0.42338
 29 O    -0.00000    0.00727    2.32394
 30 O     0.00000   -0.01863   -3.01048
 31 Mo   -0.00000    0.26211   -0.09221
 32 Mo    0.00000   -0.01437   -0.00808
 33 O     2.61241   -0.02711   -0.26582
 34 O    -2.61241   -0.02711   -0.26582
 35 O    -0.00000    0.03472    2.21495
 36 O     0.00000   -0.02256    0.06240
 37 Mo    0.00000    0.00758   -0.00687
 38 Mo    0.00000   -0.00877    0.02510
 39 O     0.00645   -0.00964    0.01008
 40 O    -0.00645   -0.00964    0.01008
 41 O     0.00000   -0.07134    0.55918
 42 O     0.00000    0.00140   -0.07375
 43 Mo    0.00000    0.00071    0.20416
 44 Mo    0.00000   -0.12052   -0.58594
 45 O     0.03586   -0.06177   -0.08861
 46 O    -0.03586   -0.06177   -0.08861
 47 O    -0.00000    0.07265   -0.14332
 48 O     0.00000   -0.00304    0.79317
 49 Mo   -0.00000    0.02208   -3.11582
 50 Mo   -0.00000    0.00463    2.33730
 51 O     2.46383   -0.00006   -0.42483
 52 O    -2.46383   -0.00006   -0.42483
 53 O    -0.00000    0.02276    2.33713
 54 O    -0.00000    0.00602   -3.00342
 55 Mo    0.00000   -0.03251    0.12571
 56 Mo    0.00000   -0.02236   -0.06677
 57 O     2.60158    0.02860   -0.27300
 58 O    -2.60158    0.02860   -0.27300
 59 O     0.00000   -0.06407    2.45658
 60 O     0.00000   -0.01175    0.04097
 61 Mo   -0.00000    0.13565   -0.02100
 62 Mo    0.00000   -0.01140   -0.02055
 63 O     0.00498    0.00177    0.00691
 64 O    -0.00498    0.00177    0.00691
 65 O    -0.00000    0.09567   -0.09838
 66 O     0.00000    0.00766   -0.00487
 67 Mo    0.00000   -0.01570    0.37888
 68 Mo   -0.00000    0.03906    0.35911
 69 O    -0.01929   -0.04095   -0.01484
 70 O     0.01929   -0.04095   -0.01484
 71 O     0.00000   -0.06663   -0.28279
 72 O     0.00000   -0.06410   -0.04993
 73 N     0.00000   -0.03286   -0.01199
 74 O     0.00000   -0.01664    0.10017
 75 N    -0.00000    0.11370    0.02378

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                  NO               
          O       N Mo             
           Mo   O  Mo  O           
        O   O                      
         Mo   O     OO             
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.536030   26.804795    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.366212   25.585314    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.821023   24.916170    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.422421   24.779886    ( 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  01:50:07  -4.73   +inf  -638.775132    3      1      
iter:   2  01:52:13  -3.81  -3.15  -638.990049    2      1      
iter:   3  01:54:20  -4.07  -2.49  -638.774642    3      1      
iter:   4  01:56:28  -4.77  -3.62  -638.774643    3      1      
iter:   5  01:58:35  -5.09  -4.28  -638.773516    2      1      
iter:   6  02:00:42  -5.63  -4.33  -638.773711    2      1      
iter:   7  02:02:50  -5.96  -4.85  -638.773806    2      1      
iter:   8  02:04:57  -6.25  -5.08  -638.773729    2      1      
iter:   9  02:07:05  -6.57  -4.90  -638.773924    2      1      
iter:  10  02:09:13  -6.85  -4.93  -638.773820    2      1      
iter:  11  02:11:20  -7.12  -5.27  -638.773849    2      1      
iter:  12  02:13:23  -7.32  -5.16  -638.773797    2      1      
iter:  13  02:15:25  -7.57  -5.42  -638.773813    2      1      

Converged after 13 iterations.

Dipole moment: (-59.249554, -45.057142, -1.092457) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.794994
Potential:     -418.140157
External:        +0.000000
XC:            -443.255671
Entropy (-ST):   -1.283683
Local:          +13.468862
--------------------------
Free energy:   -639.415654
Extrapolated:  -638.773813

Fermi level: -5.90851

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.77881    0.04771
  0   322     -5.76575    0.04299
  0   323     -5.72059    0.02944
  0   324     -5.71608    0.02831

  1   321     -6.02289    0.33706
  1   322     -6.00294    0.31998
  1   323     -5.97125    0.28973
  1   324     -5.94426    0.26153



Forces in eV/Ang:
  0 O    -0.00000    0.00802    0.80714
  1 Mo    0.00000   -0.02446   -3.09195
  2 Mo    0.00000   -0.00321    2.34480
  3 O     2.46463    0.00046   -0.42171
  4 O    -2.46463    0.00046   -0.42171
  5 O     0.00000   -0.01387    2.34068
  6 O    -0.00000    0.00288   -3.02463
  7 Mo    0.00000   -0.16960   -0.17525
  8 Mo   -0.00000    0.05868   -0.19263
  9 O     2.62518    0.02087   -0.24544
 10 O    -2.62518    0.02087   -0.24544
 11 O     0.00000   -0.02732    2.22295
 12 O    -0.00000    0.01811    0.03838
 13 Mo    0.00000   -0.10741    0.02131
 14 Mo   -0.00000    0.02328    0.00033
 15 O    -0.00403   -0.00439    0.00653
 16 O     0.00403   -0.00439    0.00653
 17 O     0.00000   -0.12863    0.19666
 18 O    -0.00000    0.00591   -0.03770
 19 Mo    0.00000   -0.01742    0.33341
 20 Mo   -0.00000    0.08907   -0.73968
 21 O    -0.12084    0.13908    0.14098
 22 O     0.12084    0.13908    0.14098
 23 O     0.00000   -0.01406   -0.33502
 24 O     0.00000   -0.00216    0.80328
 25 Mo    0.00000   -0.01156   -3.12948
 26 Mo    0.00000   -0.00172    2.35784
 27 O     2.46891   -0.00013   -0.42314
 28 O    -2.46891   -0.00013   -0.42314
 29 O    -0.00000    0.00727    2.32441
 30 O     0.00000   -0.01867   -3.00958
 31 Mo   -0.00000    0.26212   -0.09206
 32 Mo    0.00000   -0.01436   -0.00793
 33 O     2.61237   -0.02713   -0.26565
 34 O    -2.61237   -0.02713   -0.26565
 35 O    -0.00000    0.03472    2.21524
 36 O     0.00000   -0.02257    0.06265
 37 Mo    0.00000    0.00744   -0.00704
 38 Mo    0.00000   -0.00877    0.02524
 39 O     0.00628   -0.00967    0.01010
 40 O    -0.00628   -0.00967    0.01010
 41 O     0.00000   -0.07128    0.55934
 42 O     0.00000    0.00141   -0.07397
 43 Mo    0.00000    0.00053    0.20508
 44 Mo    0.00000   -0.12502   -0.57438
 45 O     0.03545   -0.06169   -0.08807
 46 O    -0.03545   -0.06169   -0.08807
 47 O    -0.00000    0.07266   -0.14300
 48 O     0.00000   -0.00304    0.79282
 49 Mo   -0.00000    0.02206   -3.11550
 50 Mo   -0.00000    0.00462    2.33817
 51 O     2.46447   -0.00007   -0.42459
 52 O    -2.46447   -0.00007   -0.42459
 53 O    -0.00000    0.02276    2.33757
 54 O    -0.00000    0.00606   -3.00254
 55 Mo    0.00000   -0.03254    0.12580
 56 Mo    0.00000   -0.02237   -0.06668
 57 O     2.60155    0.02861   -0.27282
 58 O    -2.60155    0.02861   -0.27282
 59 O     0.00000   -0.06408    2.45690
 60 O     0.00000   -0.01178    0.04123
 61 Mo   -0.00000    0.13562   -0.02112
 62 Mo    0.00000   -0.01137   -0.02045
 63 O     0.00479    0.00181    0.00686
 64 O    -0.00479    0.00181    0.00686
 65 O    -0.00000    0.09568   -0.09846
 66 O     0.00000    0.00760   -0.00502
 67 Mo    0.00000   -0.01594    0.37973
 68 Mo   -0.00000    0.03879    0.36016
 69 O    -0.01971   -0.04105   -0.01438
 70 O     0.01971   -0.04105   -0.01438
 71 O     0.00000   -0.06662   -0.28254
 72 O     0.00000   -0.06024   -0.05553
 73 N     0.00000   -0.02481   -0.00050
 74 O     0.00000   -0.00639    0.09761
 75 N    -0.00000    0.10490    0.01837

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                  NO               
          O       N Mo             
           Mo   O  Mo  O           
        O   O                      
         Mo   O     OO             
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.537800   26.808344    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.366113   25.588880    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.820418   24.917889    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.422043   24.781646    ( 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  02:29:53  -4.02   +inf  -638.785821    3      1      
iter:   2  02:32:00  -3.93  -3.25  -638.861629    3      1      
iter:   3  02:34:08  -4.22  -2.58  -638.782076    3      1      
iter:   4  02:36:16  -4.65  -3.33  -638.776538    3      1      
iter:   5  02:38:24  -5.18  -3.73  -638.773264    3      1      
iter:   6  02:40:31  -5.61  -4.20  -638.773497    2      1      
iter:   7  02:42:39  -6.07  -4.59  -638.773355    2      1      
iter:   8  02:44:46  -6.16  -4.46  -638.773587    2      1      
iter:   9  02:46:54  -6.48  -4.81  -638.773443    2      1      
iter:  10  02:49:02  -6.73  -4.86  -638.773456    2      1      
iter:  11  02:51:11  -6.78  -4.69  -638.773461    2      1      
iter:  12  02:53:18  -6.98  -4.75  -638.773569    2      1      
iter:  13  02:55:25  -7.31  -5.08  -638.773293    2      1      
iter:  14  02:57:33  -7.44  -4.65  -638.773531    2      1      

Converged after 14 iterations.

Dipole moment: (-59.249559, -45.057347, -1.094398) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.594474
Potential:     -417.983141
External:        +0.000000
XC:            -443.212694
Entropy (-ST):   -1.283975
Local:          +13.469817
--------------------------
Free energy:   -639.415518
Extrapolated:  -638.773531

Fermi level: -5.91034

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.78062    0.04769
  0   322     -5.76766    0.04302
  0   323     -5.72234    0.02942
  0   324     -5.71790    0.02830

  1   321     -6.02479    0.33711
  1   322     -6.00478    0.31999
  1   323     -5.97311    0.28976
  1   324     -5.94622    0.26166



Forces in eV/Ang:
  0 O    -0.00000    0.00801    0.80731
  1 Mo    0.00000   -0.02445   -3.09213
  2 Mo    0.00000   -0.00321    2.34464
  3 O     2.46445    0.00046   -0.42172
  4 O    -2.46445    0.00046   -0.42172
  5 O     0.00000   -0.01389    2.34070
  6 O    -0.00000    0.00289   -3.02520
  7 Mo    0.00000   -0.16960   -0.17487
  8 Mo   -0.00000    0.05869   -0.19257
  9 O     2.62517    0.02086   -0.24552
 10 O    -2.62517    0.02086   -0.24552
 11 O     0.00000   -0.02734    2.22258
 12 O    -0.00000    0.01831    0.03838
 13 Mo    0.00000   -0.10755    0.02160
 14 Mo   -0.00000    0.02330    0.00034
 15 O    -0.00399   -0.00443    0.00649
 16 O     0.00399   -0.00443    0.00649
 17 O     0.00000   -0.12909    0.19744
 18 O    -0.00000    0.00598   -0.03750
 19 Mo    0.00000   -0.01738    0.33352
 20 Mo   -0.00000    0.09075   -0.74174
 21 O    -0.12069    0.13919    0.14046
 22 O     0.12069    0.13919    0.14046
 23 O     0.00000   -0.01438   -0.33558
 24 O     0.00000   -0.00216    0.80344
 25 Mo    0.00000   -0.01156   -3.12968
 26 Mo    0.00000   -0.00172    2.35768
 27 O     2.46873   -0.00013   -0.42313
 28 O    -2.46873   -0.00013   -0.42313
 29 O    -0.00000    0.00727    2.32436
 30 O     0.00000   -0.01866   -3.01014
 31 Mo   -0.00000    0.26212   -0.09163
 32 Mo    0.00000   -0.01438   -0.00793
 33 O     2.61239   -0.02712   -0.26573
 34 O    -2.61239   -0.02712   -0.26573
 35 O    -0.00000    0.03471    2.21482
 36 O     0.00000   -0.02268    0.06268
 37 Mo    0.00000    0.00736   -0.00711
 38 Mo    0.00000   -0.00874    0.02519
 39 O     0.00639   -0.00965    0.01010
 40 O    -0.00639   -0.00965    0.01010
 41 O     0.00000   -0.07121    0.56077
 42 O     0.00000    0.00151   -0.07405
 43 Mo    0.00000    0.00066    0.20506
 44 Mo    0.00000   -0.13407   -0.52789
 45 O     0.03481   -0.06178   -0.08738
 46 O    -0.03481   -0.06178   -0.08738
 47 O    -0.00000    0.07326   -0.14403
 48 O     0.00000   -0.00304    0.79299
 49 Mo   -0.00000    0.02207   -3.11571
 50 Mo   -0.00000    0.00463    2.33800
 51 O     2.46429   -0.00007   -0.42459
 52 O    -2.46429   -0.00007   -0.42459
 53 O    -0.00000    0.02277    2.33759
 54 O    -0.00000    0.00604   -3.00308
 55 Mo    0.00000   -0.03253    0.12626
 56 Mo    0.00000   -0.02236   -0.06658
 57 O     2.60156    0.02861   -0.27291
 58 O    -2.60156    0.02861   -0.27291
 59 O     0.00000   -0.06406    2.45648
 60 O     0.00000   -0.01196    0.04113
 61 Mo   -0.00000    0.13599   -0.02103
 62 Mo    0.00000   -0.01140   -0.02072
 63 O     0.00493    0.00182    0.00684
 64 O    -0.00493    0.00182    0.00684
 65 O    -0.00000    0.09556   -0.09862
 66 O     0.00000    0.00756   -0.00496
 67 Mo    0.00000   -0.01659    0.38049
 68 Mo   -0.00000    0.03776    0.36180
 69 O    -0.02162   -0.04209   -0.01253
 70 O     0.02162   -0.04209   -0.01253
 71 O     0.00000   -0.06644   -0.28326
 72 O     0.00000   -0.05369   -0.08004
 73 N     0.00000   -0.00720    0.03869
 74 O     0.00000   -0.00588    0.06579
 75 N    -0.00000    0.09186    0.00666

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                  NO               
          O       N Mo             
           Mo   O  Mo  O           
        O   O                      
         Mo   O     OO             
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.539451   26.811575    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.365861   25.593964    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.819503   24.919803    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.421307   24.783405    ( 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  03:13:45  -3.93   +inf  -638.778688    3      1      
iter:   2  03:15:51  -4.25  -3.45  -638.794380    3      1      
iter:   3  03:17:58  -4.46  -2.84  -638.779371    3      1      
iter:   4  03:20:06  -4.90  -3.43  -638.774615    3      1      
iter:   5  03:22:13  -5.35  -4.01  -638.773108    3      1      
iter:   6  03:24:22  -5.51  -4.22  -638.773159    2      1      
iter:   7  03:26:30  -5.83  -4.53  -638.773014    2      1      
iter:   8  03:28:37  -5.93  -4.37  -638.773374    2      1      
iter:   9  03:30:46  -6.23  -4.79  -638.773290    2      1      
iter:  10  03:32:53  -6.58  -4.59  -638.773120    2      1      
iter:  11  03:35:01  -6.64  -4.39  -638.773283    2      1      
iter:  12  03:37:09  -7.00  -5.07  -638.773232    2      1      
iter:  13  03:39:14  -7.06  -4.95  -638.773310    2      1      
iter:  14  03:41:18  -7.49  -5.30  -638.773324    2      1      

Converged after 14 iterations.

Dipole moment: (-59.249574, -45.059178, -1.092882) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.542001
Potential:     -417.945948
External:        +0.000000
XC:            -443.198516
Entropy (-ST):   -1.284184
Local:          +13.471231
--------------------------
Free energy:   -639.415416
Extrapolated:  -638.773324

Fermi level: -5.90878

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.77910    0.04771
  0   322     -5.76618    0.04305
  0   323     -5.72056    0.02936
  0   324     -5.71630    0.02829

  1   321     -6.02325    0.33712
  1   322     -6.00326    0.32002
  1   323     -5.97152    0.28973
  1   324     -5.94465    0.26166



Forces in eV/Ang:
  0 O    -0.00000    0.00801    0.80726
  1 Mo    0.00000   -0.02445   -3.09177
  2 Mo    0.00000   -0.00321    2.34487
  3 O     2.46463    0.00047   -0.42166
  4 O    -2.46463    0.00047   -0.42166
  5 O     0.00000   -0.01390    2.34084
  6 O    -0.00000    0.00288   -3.02496
  7 Mo    0.00000   -0.16958   -0.17491
  8 Mo   -0.00000    0.05870   -0.19263
  9 O     2.62517    0.02085   -0.24534
 10 O    -2.62517    0.02085   -0.24534
 11 O     0.00000   -0.02735    2.22272
 12 O    -0.00000    0.01845    0.03877
 13 Mo    0.00000   -0.10754    0.02169
 14 Mo   -0.00000    0.02337    0.00043
 15 O    -0.00405   -0.00444    0.00647
 16 O     0.00405   -0.00444    0.00647
 17 O     0.00000   -0.12966    0.19833
 18 O    -0.00000    0.00598   -0.03757
 19 Mo    0.00000   -0.01773    0.33356
 20 Mo   -0.00000    0.09085   -0.74611
 21 O    -0.12075    0.13926    0.14094
 22 O     0.12075    0.13926    0.14094
 23 O     0.00000   -0.01455   -0.33521
 24 O     0.00000   -0.00216    0.80338
 25 Mo    0.00000   -0.01153   -3.12931
 26 Mo    0.00000   -0.00171    2.35791
 27 O     2.46891   -0.00013   -0.42308
 28 O    -2.46891   -0.00013   -0.42308
 29 O    -0.00000    0.00727    2.32452
 30 O     0.00000   -0.01866   -3.00991
 31 Mo   -0.00000    0.26209   -0.09165
 32 Mo    0.00000   -0.01439   -0.00802
 33 O     2.61243   -0.02711   -0.26555
 34 O    -2.61243   -0.02711   -0.26555
 35 O    -0.00000    0.03470    2.21493
 36 O     0.00000   -0.02278    0.06308
 37 Mo    0.00000    0.00720   -0.00760
 38 Mo    0.00000   -0.00883    0.02550
 39 O     0.00639   -0.00967    0.01007
 40 O    -0.00639   -0.00967    0.01007
 41 O     0.00000   -0.07109    0.56246
 42 O     0.00000    0.00146   -0.07435
 43 Mo    0.00000    0.00176    0.20463
 44 Mo    0.00000   -0.14435   -0.48273
 45 O     0.03557   -0.06190   -0.08763
 46 O    -0.03557   -0.06190   -0.08763
 47 O    -0.00000    0.07361   -0.14435
 48 O     0.00000   -0.00304    0.79295
 49 Mo   -0.00000    0.02204   -3.11535
 50 Mo   -0.00000    0.00463    2.33823
 51 O     2.46448   -0.00007   -0.42453
 52 O    -2.46448   -0.00007   -0.42453
 53 O    -0.00000    0.02278    2.33773
 54 O    -0.00000    0.00605   -3.00283
 55 Mo    0.00000   -0.03254    0.12620
 56 Mo    0.00000   -0.02237   -0.06664
 57 O     2.60158    0.02861   -0.27274
 58 O    -2.60158    0.02861   -0.27274
 59 O     0.00000   -0.06405    2.45658
 60 O     0.00000   -0.01206    0.04136
 61 Mo   -0.00000    0.13639   -0.02122
 62 Mo    0.00000   -0.01136   -0.02054
 63 O     0.00491    0.00183    0.00683
 64 O    -0.00491    0.00183    0.00683
 65 O    -0.00000    0.09544   -0.09876
 66 O     0.00000    0.00782   -0.00526
 67 Mo    0.00000   -0.01772    0.38071
 68 Mo   -0.00000    0.03819    0.36239
 69 O    -0.02295   -0.04339   -0.01103
 70 O     0.02295   -0.04339   -0.01103
 71 O     0.00000   -0.06608   -0.28301
 72 O     0.00000   -0.03376   -0.00999
 73 N     0.00000   -0.00054   -0.02579
 74 O     0.00000   -0.00340    0.04172
 75 N    -0.00000    0.08667    0.01522

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                  NO               
          O       N Mo             
           Mo   O  Mo  O           
        O   O                      
         Mo   O     OO             
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.542240   26.817215    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.365583   25.600492    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.817670   24.921725    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.419661   24.785845    ( 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  03:52:54  -3.59   +inf  -638.796132    3      1      
iter:   2  03:55:01  -3.54  -3.06  -639.022949    3      1      
iter:   3  03:57:08  -3.90  -2.36  -638.784664    3      1      
iter:   4  03:59:16  -4.33  -3.19  -638.777388    3      1      
iter:   5  04:01:25  -4.81  -3.57  -638.772607    3      1      
iter:   6  04:03:32  -5.17  -4.26  -638.772517    2      1      
iter:   7  04:05:40  -5.61  -4.45  -638.772219    2      1      
iter:   8  04:07:47  -5.72  -4.27  -638.772800    2      1      
iter:   9  04:09:55  -5.98  -4.46  -638.772391    2      1      
iter:  10  04:12:03  -6.32  -4.67  -638.772452    2      1      
iter:  11  04:14:11  -6.41  -4.63  -638.772551    2      1      
iter:  12  04:16:19  -6.60  -4.49  -638.772328    2      1      
iter:  13  04:18:27  -6.90  -4.71  -638.772598    2      1      
iter:  14  04:20:34  -7.21  -4.89  -638.772467    2      1      
iter:  15  04:22:42  -7.42  -5.11  -638.772540    2      1      

Converged after 15 iterations.

Dipole moment: (-59.249601, -45.059814, -1.094166) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.349245
Potential:     -417.795307
External:        +0.000000
XC:            -443.154545
Entropy (-ST):   -1.284654
Local:          +13.470394
--------------------------
Free energy:   -639.414867
Extrapolated:  -638.772540

Fermi level: -5.91015

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.78035    0.04767
  0   322     -5.76763    0.04308
  0   323     -5.72186    0.02935
  0   324     -5.71764    0.02829

  1   321     -6.02471    0.33720
  1   322     -6.00457    0.31997
  1   323     -5.97297    0.28982
  1   324     -5.94629    0.26194



Forces in eV/Ang:
  0 O    -0.00000    0.00801    0.80742
  1 Mo    0.00000   -0.02444   -3.09201
  2 Mo    0.00000   -0.00321    2.34468
  3 O     2.46438    0.00046   -0.42165
  4 O    -2.46438    0.00046   -0.42165
  5 O     0.00000   -0.01390    2.34091
  6 O    -0.00000    0.00289   -3.02520
  7 Mo    0.00000   -0.16959   -0.17490
  8 Mo   -0.00000    0.05870   -0.19306
  9 O     2.62512    0.02085   -0.24535
 10 O    -2.62512    0.02085   -0.24535
 11 O     0.00000   -0.02735    2.22286
 12 O    -0.00000    0.01863    0.03938
 13 Mo    0.00000   -0.10762    0.02227
 14 Mo   -0.00000    0.02341    0.00067
 15 O    -0.00406   -0.00448    0.00669
 16 O     0.00406   -0.00448    0.00669
 17 O     0.00000   -0.13046    0.19962
 18 O    -0.00000    0.00599   -0.03731
 19 Mo    0.00000   -0.01762    0.33365
 20 Mo   -0.00000    0.09154   -0.75249
 21 O    -0.12056    0.13951    0.14087
 22 O     0.12056    0.13951    0.14087
 23 O     0.00000   -0.01475   -0.33574
 24 O     0.00000   -0.00216    0.80353
 25 Mo    0.00000   -0.01152   -3.12953
 26 Mo    0.00000   -0.00172    2.35772
 27 O     2.46866   -0.00013   -0.42307
 28 O    -2.46866   -0.00013   -0.42307
 29 O    -0.00000    0.00726    2.32456
 30 O     0.00000   -0.01865   -3.01017
 31 Mo   -0.00000    0.26211   -0.09165
 32 Mo    0.00000   -0.01440   -0.00843
 33 O     2.61239   -0.02711   -0.26556
 34 O    -2.61239   -0.02711   -0.26556
 35 O    -0.00000    0.03471    2.21509
 36 O     0.00000   -0.02292    0.06364
 37 Mo    0.00000    0.00684   -0.00789
 38 Mo    0.00000   -0.00876    0.02551
 39 O     0.00647   -0.00964    0.01043
 40 O    -0.00647   -0.00964    0.01043
 41 O     0.00000   -0.07051    0.56508
 42 O     0.00000    0.00159   -0.07434
 43 Mo   -0.00000    0.00227    0.20462
 44 Mo    0.00000   -0.16432   -0.42296
 45 O     0.03514   -0.06157   -0.08687
 46 O    -0.03514   -0.06157   -0.08687
 47 O    -0.00000    0.07401   -0.14560
 48 O     0.00000   -0.00304    0.79311
 49 Mo   -0.00000    0.02203   -3.11559
 50 Mo   -0.00000    0.00464    2.33804
 51 O     2.46423   -0.00008   -0.42452
 52 O    -2.46423   -0.00008   -0.42452
 53 O    -0.00000    0.02278    2.33776
 54 O    -0.00000    0.00603   -3.00309
 55 Mo    0.00000   -0.03256    0.12622
 56 Mo    0.00000   -0.02236   -0.06694
 57 O     2.60153    0.02860   -0.27274
 58 O    -2.60153    0.02860   -0.27274
 59 O     0.00000   -0.06404    2.45673
 60 O     0.00000   -0.01219    0.04173
 61 Mo   -0.00000    0.13692   -0.02112
 62 Mo    0.00000   -0.01142   -0.02057
 63 O     0.00500    0.00180    0.00717
 64 O    -0.00500    0.00180    0.00717
 65 O    -0.00000    0.09534   -0.09894
 66 O     0.00000    0.00783   -0.00533
 67 Mo    0.00000   -0.01939    0.38093
 68 Mo   -0.00000    0.03882    0.36331
 69 O    -0.02519   -0.04454   -0.00906
 70 O     0.02519   -0.04454   -0.00906
 71 O     0.00000   -0.06559   -0.28328
 72 O     0.00000   -0.03130   -0.02967
 73 N    -0.00000    0.01843   -0.05256
 74 O     0.00000    0.00126    0.00872
 75 N    -0.00000    0.07877   -0.00914

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                  NO               
          O       N Mo             
           Mo   O  Mo  O           
        O   O                      
         Mo   O     OO             
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.544613   26.821079    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.366260   25.605192    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.816601   24.922220    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.418426   24.787163    ( 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  04:39:06  -3.92   +inf  -638.773007    3      1      
iter:   2  04:41:13  -4.50  -3.54  -638.781810    3      1      
iter:   3  04:43:21  -4.79  -3.27  -638.771045    3      1      
iter:   4  04:45:29  -5.05  -3.38  -638.774861    3      1      
iter:   5  04:47:38  -5.31  -3.63  -638.771204    3      1      
iter:   6  04:49:45  -5.79  -4.27  -638.771537    2      1      
iter:   7  04:51:53  -5.98  -4.67  -638.771298    2      1      
iter:   8  04:54:00  -5.94  -4.46  -638.771590    2      1      
iter:   9  04:56:08  -6.44  -4.76  -638.771625    2      1      
iter:  10  04:58:15  -6.80  -4.77  -638.771482    2      1      
iter:  11  05:00:23  -6.96  -4.76  -638.771606    1      1      
iter:  12  05:02:25  -7.02  -5.15  -638.771549    2      1      
iter:  13  05:04:27  -7.48  -5.19  -638.771553    2      1      

Converged after 13 iterations.

Dipole moment: (-59.249612, -45.060473, -1.094681) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.304878
Potential:     -417.761603
External:        +0.000000
XC:            -443.141860
Entropy (-ST):   -1.285216
Local:          +13.469641
--------------------------
Free energy:   -639.414161
Extrapolated:  -638.771553

Fermi level: -5.91057

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.78091    0.04772
  0   322     -5.76813    0.04311
  0   323     -5.72220    0.02933
  0   324     -5.71806    0.02829

  1   321     -6.02513    0.33720
  1   322     -6.00508    0.32006
  1   323     -5.97331    0.28974
  1   324     -5.94684    0.26209



Forces in eV/Ang:
  0 O    -0.00000    0.00799    0.80733
  1 Mo    0.00000   -0.02443   -3.09209
  2 Mo    0.00000   -0.00322    2.34469
  3 O     2.46453    0.00046   -0.42169
  4 O    -2.46453    0.00046   -0.42169
  5 O     0.00000   -0.01392    2.34090
  6 O    -0.00000    0.00288   -3.02517
  7 Mo    0.00000   -0.16955   -0.17486
  8 Mo   -0.00000    0.05868   -0.19296
  9 O     2.62522    0.02086   -0.24520
 10 O    -2.62522    0.02086   -0.24520
 11 O     0.00000   -0.02737    2.22285
 12 O    -0.00000    0.01868    0.03976
 13 Mo    0.00000   -0.10753    0.02238
 14 Mo   -0.00000    0.02348    0.00046
 15 O    -0.00408   -0.00451    0.00658
 16 O     0.00408   -0.00451    0.00658
 17 O     0.00000   -0.13079    0.20007
 18 O    -0.00000    0.00594   -0.03766
 19 Mo    0.00000   -0.01779    0.33426
 20 Mo   -0.00000    0.09015   -0.75727
 21 O    -0.12064    0.13958    0.14158
 22 O     0.12064    0.13958    0.14158
 23 O     0.00000   -0.01479   -0.33523
 24 O     0.00000   -0.00215    0.80344
 25 Mo    0.00000   -0.01150   -3.12958
 26 Mo    0.00000   -0.00171    2.35773
 27 O     2.46882   -0.00014   -0.42311
 28 O    -2.46882   -0.00014   -0.42311
 29 O    -0.00000    0.00727    2.32458
 30 O     0.00000   -0.01866   -3.01015
 31 Mo   -0.00000    0.26206   -0.09159
 32 Mo    0.00000   -0.01440   -0.00830
 33 O     2.61251   -0.02712   -0.26542
 34 O    -2.61251   -0.02712   -0.26542
 35 O    -0.00000    0.03468    2.21511
 36 O     0.00000   -0.02300    0.06404
 37 Mo    0.00000    0.00673   -0.00819
 38 Mo    0.00000   -0.00881    0.02556
 39 O     0.00645   -0.00963    0.01030
 40 O    -0.00645   -0.00963    0.01030
 41 O     0.00000   -0.06992    0.56635
 42 O     0.00000    0.00147   -0.07475
 43 Mo   -0.00000    0.00280    0.20513
 44 Mo    0.00000   -0.17490   -0.39458
 45 O     0.03484   -0.06105   -0.08590
 46 O    -0.03484   -0.06105   -0.08590
 47 O    -0.00000    0.07419   -0.14553
 48 O     0.00000   -0.00303    0.79303
 49 Mo   -0.00000    0.02201   -3.11566
 50 Mo   -0.00000    0.00465    2.33805
 51 O     2.46438   -0.00007   -0.42456
 52 O    -2.46438   -0.00007   -0.42456
 53 O    -0.00000    0.02279    2.33773
 54 O    -0.00000    0.00607   -3.00307
 55 Mo    0.00000   -0.03256    0.12623
 56 Mo    0.00000   -0.02235   -0.06682
 57 O     2.60164    0.02862   -0.27259
 58 O    -2.60164    0.02862   -0.27259
 59 O     0.00000   -0.06401    2.45686
 60 O     0.00000   -0.01214    0.04193
 61 Mo   -0.00000    0.13688   -0.02122
 62 Mo    0.00000   -0.01137   -0.02037
 63 O     0.00492    0.00180    0.00705
 64 O    -0.00492    0.00180    0.00705
 65 O    -0.00000    0.09529   -0.09922
 66 O     0.00000    0.00798   -0.00553
 67 Mo    0.00000   -0.02019    0.38129
 68 Mo   -0.00000    0.03996    0.36354
 69 O    -0.02583   -0.04499   -0.00858
 70 O     0.02583   -0.04499   -0.00858
 71 O     0.00000   -0.06558   -0.28283
 72 O     0.00000   -0.02586   -0.00878
 73 N     0.00000   -0.01675   -0.12515
 74 O     0.00000    0.00269   -0.00189
 75 N    -0.00000    0.08597   -0.00931

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                  NO               
          O       N Mo             
           Mo   O  Mo  O           
        O   O                      
         Mo   O     OO             
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.548677   26.827249    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.367226   25.611152    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.814822   24.921754    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.415939   24.788733    ( 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  05:20:40  -3.54   +inf  -638.787951    3      1      
iter:   2  05:22:47  -3.70  -3.15  -638.909519    3      1      
iter:   3  05:24:55  -4.01  -2.48  -638.782146    3      1      
iter:   4  05:27:03  -4.34  -3.23  -638.775188    3      1      
iter:   5  05:29:10  -4.70  -3.50  -638.769013    3      1      
iter:   6  05:31:18  -5.41  -4.12  -638.769832    2      1      
iter:   7  05:33:26  -5.54  -4.45  -638.769338    2      1      
iter:   8  05:35:33  -5.57  -4.24  -638.771290    2      1      
iter:   9  05:37:40  -5.72  -3.88  -638.769688    2      1      
iter:  10  05:39:47  -6.07  -4.66  -638.769517    2      1      
iter:  11  05:41:54  -6.23  -4.59  -638.769650    2      1      
iter:  12  05:44:03  -6.54  -4.67  -638.769765    2      1      
iter:  13  05:46:10  -6.79  -4.89  -638.769673    2      1      
iter:  14  05:48:17  -7.06  -5.09  -638.769768    2      1      
iter:  15  05:50:25  -7.33  -5.11  -638.769683    2      1      
iter:  16  05:52:33  -7.61  -5.15  -638.769761    2      1      

Converged after 16 iterations.

Dipole moment: (-59.249640, -45.060110, -1.097641) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.146811
Potential:     -417.637965
External:        +0.000000
XC:            -443.104460
Entropy (-ST):   -1.285929
Local:          +13.468817
--------------------------
Free energy:   -639.412726
Extrapolated:  -638.769761

Fermi level: -5.91349

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.78366    0.04766
  0   322     -5.77111    0.04313
  0   323     -5.72527    0.02936
  0   324     -5.72099    0.02829

  1   321     -6.02812    0.33726
  1   322     -6.00791    0.31998
  1   323     -5.97635    0.28986
  1   324     -5.95023    0.26259



Forces in eV/Ang:
  0 O    -0.00000    0.00799    0.80765
  1 Mo    0.00000   -0.02441   -3.09207
  2 Mo    0.00000   -0.00322    2.34468
  3 O     2.46421    0.00046   -0.42170
  4 O    -2.46421    0.00046   -0.42170
  5 O     0.00000   -0.01391    2.34085
  6 O    -0.00000    0.00288   -3.02530
  7 Mo    0.00000   -0.16956   -0.17496
  8 Mo   -0.00000    0.05864   -0.19353
  9 O     2.62511    0.02088   -0.24526
 10 O    -2.62511    0.02088   -0.24526
 11 O     0.00000   -0.02735    2.22288
 12 O    -0.00000    0.01879    0.04013
 13 Mo    0.00000   -0.10748    0.02277
 14 Mo   -0.00000    0.02353    0.00083
 15 O    -0.00417   -0.00453    0.00666
 16 O     0.00417   -0.00453    0.00666
 17 O     0.00000   -0.13138    0.20119
 18 O    -0.00000    0.00584   -0.03733
 19 Mo    0.00000   -0.01747    0.33339
 20 Mo   -0.00000    0.08794   -0.76704
 21 O    -0.12028    0.13995    0.14164
 22 O     0.12028    0.13995    0.14164
 23 O     0.00000   -0.01475   -0.33630
 24 O     0.00000   -0.00215    0.80376
 25 Mo    0.00000   -0.01149   -3.12953
 26 Mo    0.00000   -0.00171    2.35772
 27 O     2.46850   -0.00014   -0.42312
 28 O    -2.46850   -0.00014   -0.42312
 29 O    -0.00000    0.00726    2.32449
 30 O     0.00000   -0.01863   -3.01028
 31 Mo   -0.00000    0.26211   -0.09167
 32 Mo    0.00000   -0.01439   -0.00883
 33 O     2.61239   -0.02711   -0.26547
 34 O    -2.61239   -0.02711   -0.26547
 35 O    -0.00000    0.03470    2.21514
 36 O     0.00000   -0.02304    0.06431
 37 Mo    0.00000    0.00628   -0.00866
 38 Mo    0.00000   -0.00879    0.02541
 39 O     0.00641   -0.00962    0.01051
 40 O    -0.00641   -0.00962    0.01051
 41 O     0.00000   -0.06858    0.56843
 42 O     0.00000    0.00129   -0.07442
 43 Mo   -0.00000    0.00285    0.20485
 44 Mo    0.00000   -0.19009   -0.36653
 45 O     0.03423   -0.06001   -0.08547
 46 O    -0.03423   -0.06001   -0.08547
 47 O    -0.00000    0.07399   -0.14651
 48 O     0.00000   -0.00303    0.79337
 49 Mo   -0.00000    0.02198   -3.11562
 50 Mo   -0.00000    0.00465    2.33804
 51 O     2.46407   -0.00007   -0.42456
 52 O    -2.46407   -0.00007   -0.42456
 53 O    -0.00000    0.02278    2.33763
 54 O    -0.00000    0.00603   -3.00320
 55 Mo    0.00000   -0.03258    0.12613
 56 Mo    0.00000   -0.02235   -0.06720
 57 O     2.60154    0.02861   -0.27264
 58 O    -2.60154    0.02861   -0.27264
 59 O     0.00000   -0.06404    2.45683
 60 O     0.00000   -0.01220    0.04202
 61 Mo   -0.00000    0.13690   -0.02140
 62 Mo    0.00000   -0.01134   -0.02024
 63 O     0.00500    0.00177    0.00725
 64 O    -0.00500    0.00177    0.00725
 65 O    -0.00000    0.09539   -0.09958
 66 O    -0.00000    0.00813   -0.00559
 67 Mo    0.00000   -0.02164    0.38002
 68 Mo   -0.00000    0.04126    0.36238
 69 O    -0.02712   -0.04508   -0.00904
 70 O     0.02712   -0.04508   -0.00904
 71 O     0.00000   -0.06516   -0.28318
 72 O     0.00000   -0.03446   -0.07113
 73 N     0.00000   -0.06165   -0.11743
 74 O     0.00000    0.00222   -0.00900
 75 N    -0.00000    0.08985   -0.01781

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                  NO               
          O       N Mo             
           Mo   O  Mo  O           
        O   O                      
         Mo   O     OO             
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.557719   26.839195    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.368680   25.623656    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.811134   24.919372    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.410165   24.791618    ( 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  06:07:02  -2.92   +inf  -638.785664    3      1      
iter:   2  06:09:09  -3.52  -3.17  -638.810477    3      1      
iter:   3  06:11:17  -3.77  -2.73  -638.822637    3      1      
iter:   4  06:13:25  -4.05  -2.81  -638.770981    3      1      
iter:   5  06:15:33  -4.12  -3.37  -638.763707    3      1      
iter:   6  06:17:40  -4.85  -3.76  -638.765610    3      1      
iter:   7  06:19:48  -4.77  -4.13  -638.764483    2      1      
iter:   8  06:21:55  -4.86  -3.98  -638.765737    2      1      
iter:   9  06:24:03  -5.25  -4.21  -638.764396    3      1      
iter:  10  06:26:10  -5.56  -3.93  -638.765490    3      1      
iter:  11  06:28:19  -5.78  -4.13  -638.765666    3      1      
iter:  12  06:30:27  -6.06  -4.41  -638.765457    2      1      
iter:  13  06:32:34  -6.29  -4.65  -638.765209    2      1      
iter:  14  06:34:41  -6.35  -4.78  -638.765395    2      1      
iter:  15  06:36:49  -6.76  -4.83  -638.765168    2      1      
iter:  16  06:38:53  -7.27  -4.75  -638.765364    2      1      
iter:  17  06:40:55  -7.49  -5.15  -638.765368    2      1      

Converged after 17 iterations.

Dipole moment: (-59.249691, -45.060207, -1.101883) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +208.909644
Potential:     -417.455833
External:        +0.000000
XC:            -443.045310
Entropy (-ST):   -1.287233
Local:          +13.469747
--------------------------
Free energy:   -639.408984
Extrapolated:  -638.765368

Fermi level: -5.91763

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.78778    0.04765
  0   322     -5.77532    0.04315
  0   323     -5.72945    0.02937
  0   324     -5.72516    0.02830

  1   321     -6.03232    0.33731
  1   322     -6.01208    0.32000
  1   323     -5.98063    0.28999
  1   324     -5.95504    0.26331



Forces in eV/Ang:
  0 O    -0.00000    0.00797    0.80781
  1 Mo    0.00000   -0.02436   -3.09271
  2 Mo    0.00000   -0.00321    2.34418
  3 O     2.46425    0.00047   -0.42182
  4 O    -2.46425    0.00047   -0.42182
  5 O     0.00000   -0.01392    2.34071
  6 O    -0.00000    0.00287   -3.02561
  7 Mo    0.00000   -0.16953   -0.17517
  8 Mo   -0.00000    0.05859   -0.19428
  9 O     2.62515    0.02092   -0.24525
 10 O    -2.62515    0.02092   -0.24525
 11 O     0.00000   -0.02734    2.22268
 12 O    -0.00000    0.01897    0.04073
 13 Mo    0.00000   -0.10715    0.02348
 14 Mo   -0.00000    0.02367    0.00117
 15 O    -0.00406   -0.00458    0.00650
 16 O     0.00406   -0.00458    0.00650
 17 O     0.00000   -0.13273    0.20389
 18 O    -0.00000    0.00561   -0.03737
 19 Mo    0.00000   -0.01708    0.33347
 20 Mo   -0.00000    0.08380   -0.78498
 21 O    -0.11956    0.14047    0.14281
 22 O     0.11956    0.14047    0.14281
 23 O     0.00000   -0.01491   -0.33749
 24 O     0.00000   -0.00214    0.80391
 25 Mo    0.00000   -0.01142   -3.13009
 26 Mo    0.00000   -0.00171    2.35723
 27 O     2.46852   -0.00013   -0.42324
 28 O    -2.46852   -0.00013   -0.42324
 29 O    -0.00000    0.00726    2.32435
 30 O     0.00000   -0.01860   -3.01057
 31 Mo   -0.00000    0.26211   -0.09185
 32 Mo    0.00000   -0.01435   -0.00945
 33 O     2.61243   -0.02710   -0.26548
 34 O    -2.61243   -0.02710   -0.26548
 35 O    -0.00000    0.03468    2.21499
 36 O     0.00000   -0.02313    0.06479
 37 Mo    0.00000    0.00569   -0.00963
 38 Mo    0.00000   -0.00883    0.02510
 39 O     0.00648   -0.00953    0.01048
 40 O    -0.00648   -0.00953    0.01048
 41 O     0.00000   -0.06551    0.57153
 42 O     0.00000    0.00097   -0.07435
 43 Mo   -0.00000    0.00267    0.20576
 44 Mo    0.00000   -0.22214   -0.30943
 45 O     0.03336   -0.05814   -0.08522
 46 O    -0.03336   -0.05814   -0.08522
 47 O    -0.00000    0.07434   -0.14758
 48 O     0.00000   -0.00304    0.79356
 49 Mo   -0.00000    0.02188   -3.11624
 50 Mo   -0.00000    0.00464    2.33757
 51 O     2.46410   -0.00009   -0.42468
 52 O    -2.46410   -0.00009   -0.42468
 53 O    -0.00000    0.02278    2.33740
 54 O    -0.00000    0.00601   -3.00349
 55 Mo    0.00000   -0.03263    0.12583
 56 Mo    0.00000   -0.02236   -0.06759
 57 O     2.60161    0.02860   -0.27260
 58 O    -2.60161    0.02860   -0.27260
 59 O     0.00000   -0.06403    2.45666
 60 O     0.00000   -0.01218    0.04201
 61 Mo   -0.00000    0.13625   -0.02165
 62 Mo    0.00000   -0.01125   -0.01987
 63 O     0.00527    0.00167    0.00732
 64 O    -0.00527    0.00167    0.00732
 65 O    -0.00000    0.09557   -0.10018
 66 O    -0.00000    0.00829   -0.00582
 67 Mo    0.00000   -0.02386    0.37914
 68 Mo   -0.00000    0.04327    0.36190
 69 O    -0.02980   -0.04497   -0.01048
 70 O     0.02980   -0.04497   -0.01048
 71 O     0.00000   -0.06493   -0.28296
 72 O     0.00000   -0.01362   -0.15901
 73 N     0.00000   -0.09358   -0.07985
 74 O     0.00000    0.00080   -0.02236
 75 N    -0.00000    0.08379   -0.03626

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                  NO               
          O       N Mo             
           Mo   O  Mo  O           
        O   O                      
         Mo   O     OO             
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.565603   26.846135    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.369840   25.630938    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.809478   24.914980    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.406110   24.792463    ( 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  06:55:43  -3.23   +inf  -638.772184    3      1      
iter:   2  06:57:51  -3.83  -3.25  -638.775220    3      1      
iter:   3  06:59:58  -4.15  -3.11  -638.765203    3      1      
iter:   4  07:02:06  -4.16  -3.55  -638.766854    3      1      
iter:   5  07:04:14  -4.67  -3.50  -638.760680    3      1      
iter:   6  07:06:22  -5.04  -3.47  -638.763098    3      1      
iter:   7  07:08:29  -5.05  -4.21  -638.762372    2      1      
iter:   8  07:10:37  -5.08  -4.11  -638.762965    2      1      
iter:   9  07:12:44  -5.43  -4.39  -638.762718    2      1      
iter:  10  07:14:51  -5.80  -4.30  -638.762332    3      1      
iter:  11  07:16:59  -6.02  -4.23  -638.762758    2      1      
iter:  12  07:19:07  -6.30  -4.86  -638.762677    2      1      
iter:  13  07:21:14  -6.57  -4.71  -638.762956    2      1      
iter:  14  07:23:22  -6.87  -4.76  -638.762875    2      1      
iter:  15  07:25:31  -7.08  -5.08  -638.762877    2      1      
iter:  16  07:27:34  -7.20  -4.97  -638.762977    2      1      
iter:  17  07:29:36  -7.60  -4.78  -638.762797    2      1      

Converged after 17 iterations.

Dipole moment: (-59.249708, -45.060627, -1.103976) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +208.832556
Potential:     -417.400230
External:        +0.000000
XC:            -443.019543
Entropy (-ST):   -1.287756
Local:          +13.468298
--------------------------
Free energy:   -639.406676
Extrapolated:  -638.762797

Fermi level: -5.91940

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.78977    0.04773
  0   322     -5.77702    0.04313
  0   323     -5.73130    0.02939
  0   324     -5.72702    0.02832

  1   321     -6.03396    0.33720
  1   322     -6.01392    0.32006
  1   323     -5.98231    0.28990
  1   324     -5.95709    0.26361



Forces in eV/Ang:
  0 O    -0.00000    0.00793    0.80761
  1 Mo    0.00000   -0.02434   -3.09226
  2 Mo    0.00000   -0.00323    2.34492
  3 O     2.46463    0.00047   -0.42163
  4 O    -2.46463    0.00047   -0.42163
  5 O     0.00000   -0.01395    2.34124
  6 O    -0.00000    0.00285   -3.02499
  7 Mo    0.00000   -0.16949   -0.17470
  8 Mo   -0.00000    0.05854   -0.19404
  9 O     2.62511    0.02095   -0.24499
 10 O    -2.62511    0.02095   -0.24499
 11 O     0.00000   -0.02736    2.22270
 12 O    -0.00000    0.01905    0.04134
 13 Mo    0.00000   -0.10675    0.02385
 14 Mo   -0.00000    0.02371    0.00123
 15 O    -0.00438   -0.00466    0.00655
 16 O     0.00438   -0.00466    0.00655
 17 O     0.00000   -0.13372    0.20573
 18 O    -0.00000    0.00553   -0.03758
 19 Mo    0.00000   -0.01642    0.33306
 20 Mo   -0.00000    0.08045   -0.79929
 21 O    -0.11932    0.14076    0.14417
 22 O     0.11932    0.14076    0.14417
 23 O     0.00000   -0.01451   -0.33722
 24 O     0.00000   -0.00212    0.80370
 25 Mo    0.00000   -0.01137   -3.12959
 26 Mo    0.00000   -0.00171    2.35797
 27 O     2.46891   -0.00014   -0.42305
 28 O    -2.46891   -0.00014   -0.42305
 29 O    -0.00000    0.00726    2.32482
 30 O     0.00000   -0.01863   -3.00993
 31 Mo   -0.00000    0.26210   -0.09136
 32 Mo    0.00000   -0.01430   -0.00929
 33 O     2.61239   -0.02713   -0.26520
 34 O    -2.61239   -0.02713   -0.26520
 35 O    -0.00000    0.03466    2.21508
 36 O     0.00000   -0.02314    0.06520
 37 Mo    0.00000    0.00550   -0.01033
 38 Mo    0.00000   -0.00883    0.02473
 39 O     0.00607   -0.00948    0.01051
 40 O    -0.00607   -0.00948    0.01051
 41 O     0.00000   -0.06341    0.57133
 42 O     0.00000    0.00054   -0.07386
 43 Mo   -0.00000    0.00230    0.20689
 44 Mo    0.00000   -0.24021   -0.30000
 45 O     0.03292   -0.05693   -0.08563
 46 O    -0.03292   -0.05693   -0.08563
 47 O    -0.00000    0.07350   -0.14693
 48 O     0.00000   -0.00302    0.79338
 49 Mo   -0.00000    0.02181   -3.11579
 50 Mo   -0.00000    0.00464    2.33828
 51 O     2.46448   -0.00007   -0.42448
 52 O    -2.46448   -0.00007   -0.42448
 53 O    -0.00000    0.02280    2.33787
 54 O    -0.00000    0.00603   -3.00290
 55 Mo    0.00000   -0.03264    0.12624
 56 Mo    0.00000   -0.02237   -0.06712
 57 O     2.60160    0.02861   -0.27231
 58 O    -2.60160    0.02861   -0.27231
 59 O     0.00000   -0.06400    2.45670
 60 O     0.00000   -0.01217    0.04213
 61 Mo   -0.00000    0.13509   -0.02185
 62 Mo    0.00000   -0.01112   -0.01973
 63 O     0.00489    0.00169    0.00732
 64 O    -0.00489    0.00169    0.00732
 65 O    -0.00000    0.09585   -0.10049
 66 O    -0.00000    0.00848   -0.00624
 67 Mo    0.00000   -0.02504    0.37767
 68 Mo   -0.00000    0.04519    0.35901
 69 O    -0.02952   -0.04323   -0.01421
 70 O     0.02952   -0.04323   -0.01421
 71 O     0.00000   -0.06473   -0.28176
 72 O    -0.00000    0.02036   -0.17142
 73 N     0.00000   -0.04631   -0.12795
 74 O     0.00000   -0.00741   -0.00288
 75 N    -0.00000    0.09139   -0.00934

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                  NO               
          O       N Mo             
           Mo   O  Mo  O           
        O   O                      
         Mo   O     OO             
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.579789   26.851951    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.372836   25.636079    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.808171   24.903766    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.399460   24.791645    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:42:05  -2.88   +inf  -638.770726    3      1      
iter:   2  07:44:12  -3.54  -3.53  -638.766836    3      1      
iter:   3  07:46:19  -3.64  -3.52  -638.786822    3      1      
iter:   4  07:48:26  -3.82  -2.77  -638.767325    3      1      
iter:   5  07:50:34  -4.16  -3.28  -638.760525    3      1      
iter:   6  07:52:42  -4.48  -3.82  -638.759604    2      1      
iter:   7  07:54:49  -4.58  -3.88  -638.760347    2      1      
iter:   8  07:56:57  -4.75  -4.19  -638.759947    2      1      
iter:   9  07:59:04  -4.98  -4.22  -638.760604    2      1      
iter:  10  08:01:12  -5.32  -4.20  -638.760133    2      1      
iter:  11  08:03:22  -5.74  -4.56  -638.760022    2      1      
iter:  12  08:05:29  -6.14  -4.51  -638.760384    2      1      
iter:  13  08:07:36  -6.28  -4.40  -638.759894    2      1      
iter:  14  08:09:44  -6.31  -4.56  -638.760100    2      1      
iter:  15  08:11:53  -6.67  -4.88  -638.760019    2      1      
iter:  16  08:14:02  -7.07  -4.82  -638.760134    2      1      
iter:  17  08:16:10  -7.08  -5.01  -638.760127    2      1      
iter:  18  08:18:17  -7.25  -5.03  -638.759987    2      1      
iter:  19  08:20:25  -7.58  -4.78  -638.760179    2      1      

Converged after 19 iterations.

Dipole moment: (-59.249708, -45.060246, -1.107630) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +208.914754
Potential:     -417.463457
External:        +0.000000
XC:            -443.032685
Entropy (-ST):   -1.287793
Local:          +13.465105
--------------------------
Free energy:   -639.404076
Extrapolated:  -638.760179

Fermi level: -5.92321

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.79332    0.04764
  0   322     -5.78043    0.04299
  0   323     -5.73572    0.02955
  0   324     -5.73104    0.02837

  1   321     -6.03766    0.33711
  1   322     -6.01754    0.31989
  1   323     -5.98642    0.29021
  1   324     -5.96151    0.26427



Forces in eV/Ang:
  0 O    -0.00000    0.00792    0.80804
  1 Mo    0.00000   -0.02429   -3.09310
  2 Mo    0.00000   -0.00323    2.34421
  3 O     2.46406    0.00048   -0.42181
  4 O    -2.46406    0.00048   -0.42181
  5 O     0.00000   -0.01395    2.34098
  6 O    -0.00000    0.00284   -3.02550
  7 Mo    0.00000   -0.16947   -0.17494
  8 Mo   -0.00000    0.05845   -0.19451
  9 O     2.62505    0.02102   -0.24533
 10 O    -2.62505    0.02102   -0.24533
 11 O     0.00000   -0.02730    2.22240
 12 O    -0.00000    0.01901    0.04130
 13 Mo    0.00000   -0.10598    0.02374
 14 Mo   -0.00000    0.02369    0.00070
 15 O    -0.00434   -0.00473    0.00608
 16 O     0.00434   -0.00473    0.00608
 17 O     0.00000   -0.13484    0.20803
 18 O    -0.00000    0.00538   -0.03848
 19 Mo    0.00000   -0.01507    0.33169
 20 Mo   -0.00000    0.07360   -0.81826
 21 O    -0.11873    0.14151    0.14561
 22 O     0.11873    0.14151    0.14561
 23 O     0.00000   -0.01318   -0.33706
 24 O     0.00000   -0.00210    0.80412
 25 Mo    0.00000   -0.01131   -3.13033
 26 Mo    0.00000   -0.00173    2.35725
 27 O     2.46834   -0.00014   -0.42323
 28 O    -2.46834   -0.00014   -0.42323
 29 O    -0.00000    0.00726    2.32456
 30 O     0.00000   -0.01859   -3.01041
 31 Mo   -0.00000    0.26212   -0.09167
 32 Mo    0.00000   -0.01418   -0.00973
 33 O     2.61229   -0.02715   -0.26552
 34 O    -2.61229   -0.02715   -0.26552
 35 O    -0.00000    0.03463    2.21494
 36 O     0.00000   -0.02303    0.06494
 37 Mo    0.00000    0.00498   -0.01178
 38 Mo    0.00000   -0.00870    0.02249
 39 O     0.00585   -0.00930    0.01019
 40 O    -0.00585   -0.00930    0.01019
 41 O     0.00000   -0.05952    0.56866
 42 O     0.00000   -0.00011   -0.07247
 43 Mo    0.00000    0.00026    0.20966
 44 Mo    0.00000   -0.25470   -0.34055
 45 O     0.03158   -0.05483   -0.08706
 46 O    -0.03158   -0.05483   -0.08706
 47 O    -0.00000    0.07113   -0.14497
 48 O     0.00000   -0.00301    0.79387
 49 Mo   -0.00000    0.02170   -3.11660
 50 Mo   -0.00000    0.00463    2.33758
 51 O     2.46391   -0.00006   -0.42466
 52 O    -2.46391   -0.00006   -0.42466
 53 O    -0.00000    0.02280    2.33751
 54 O    -0.00000    0.00597   -3.00345
 55 Mo    0.00000   -0.03266    0.12592
 56 Mo    0.00000   -0.02242   -0.06709
 57 O     2.60155    0.02861   -0.27260
 58 O    -2.60155    0.02861   -0.27260
 59 O     0.00000   -0.06401    2.45649
 60 O     0.00000   -0.01192    0.04136
 61 Mo   -0.00000    0.13273   -0.02297
 62 Mo    0.00000   -0.01105   -0.02035
 63 O     0.00484    0.00153    0.00708
 64 O    -0.00484    0.00153    0.00708
 65 O    -0.00000    0.09682   -0.10091
 66 O    -0.00000    0.00840   -0.00677
 67 Mo    0.00000   -0.02604    0.37579
 68 Mo   -0.00000    0.04550    0.35642
 69 O    -0.02874   -0.03895   -0.02246
 70 O     0.02874   -0.03895   -0.02246
 71 O     0.00000   -0.06491   -0.27973
 72 O    -0.00000    0.00609   -0.27618
 73 N    -0.00000    0.03862   -0.04042
 74 O    -0.00000    0.00553    0.04733
 75 N    -0.00000    0.10099   -0.02179

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                  NO               
          O       N Mo             
           Mo   O  Mo  O           
        O   O                      
         Mo   O     OO             
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.596787   26.860626    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.376644   25.645712    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.805866   24.892536    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.390839   24.791694    ( 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  08:32:41  -2.71   +inf  -638.770802    3      1      
iter:   2  08:34:48  -3.14  -2.97  -639.178355    3      1      
iter:   3  08:36:56  -3.46  -2.33  -638.758917    3      1      
iter:   4  08:39:04  -3.64  -3.32  -638.758529    3      1      
iter:   5  08:41:12  -3.95  -3.28  -638.753876    3      1      
iter:   6  08:43:19  -4.40  -3.85  -638.756181    3      1      
iter:   7  08:45:26  -4.37  -3.82  -638.754783    2      1      
iter:   8  08:47:35  -4.61  -4.13  -638.756400    2      1      
iter:   9  08:49:43  -4.84  -3.86  -638.753057    3      1      
iter:  10  08:51:50  -5.00  -3.45  -638.755814    3      1      
iter:  11  08:53:58  -5.36  -3.97  -638.755269    3      1      
iter:  12  08:56:07  -5.68  -4.11  -638.754734    2      1      
iter:  13  08:58:14  -5.86  -4.43  -638.754859    2      1      
iter:  14  09:00:22  -5.96  -4.60  -638.754553    2      1      
iter:  15  09:02:30  -6.36  -4.44  -638.754955    2      1      
iter:  16  09:04:39  -6.70  -4.63  -638.754745    2      1      
iter:  17  09:06:47  -6.78  -4.66  -638.755086    2      1      
iter:  18  09:08:54  -6.87  -4.50  -638.755050    2      1      
iter:  19  09:11:01  -7.00  -4.69  -638.755030    2      1      
iter:  20  09:13:08  -7.23  -4.75  -638.754982    2      1      
iter:  21  09:15:11  -7.26  -4.90  -638.754708    2      1      
iter:  22  09:17:13  -7.85  -4.74  -638.754927    2      1      

Converged after 22 iterations.

Dipole moment: (-59.249701, -45.061117, -1.110369) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.050261
Potential:     -417.578372
External:        +0.000000
XC:            -443.048128
Entropy (-ST):   -1.288346
Local:          +13.465485
--------------------------
Free energy:   -639.399101
Extrapolated:  -638.754927

Fermi level: -5.92584

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.79597    0.04764
  0   322     -5.78269    0.04286
  0   323     -5.73888    0.02969
  0   324     -5.73388    0.02842

  1   321     -6.04011    0.33696
  1   322     -6.02015    0.31988
  1   323     -5.98923    0.29039
  1   324     -5.96467    0.26483



Forces in eV/Ang:
  0 O    -0.00000    0.00788    0.80804
  1 Mo    0.00000   -0.02423   -3.09323
  2 Mo    0.00000   -0.00323    2.34416
  3 O     2.46411    0.00049   -0.42179
  4 O    -2.46411    0.00049   -0.42179
  5 O     0.00000   -0.01398    2.34102
  6 O    -0.00000    0.00282   -3.02565
  7 Mo    0.00000   -0.16942   -0.17490
  8 Mo   -0.00000    0.05836   -0.19488
  9 O     2.62508    0.02110   -0.24527
 10 O    -2.62508    0.02110   -0.24527
 11 O     0.00000   -0.02728    2.22229
 12 O    -0.00000    0.01909    0.04191
 13 Mo    0.00000   -0.10509    0.02447
 14 Mo   -0.00000    0.02372    0.00111
 15 O    -0.00439   -0.00482    0.00602
 16 O     0.00439   -0.00482    0.00602
 17 O     0.00000   -0.13635    0.21171
 18 O    -0.00000    0.00516   -0.03880
 19 Mo    0.00000   -0.01362    0.32972
 20 Mo   -0.00000    0.06509   -0.84466
 21 O    -0.11810    0.14219    0.14815
 22 O     0.11810    0.14219    0.14815
 23 O     0.00000   -0.01218   -0.33618
 24 O     0.00000   -0.00208    0.80411
 25 Mo    0.00000   -0.01122   -3.13034
 26 Mo    0.00000   -0.00174    2.35719
 27 O     2.46837   -0.00014   -0.42321
 28 O    -2.46837   -0.00014   -0.42321
 29 O    -0.00000    0.00726    2.32457
 30 O     0.00000   -0.01857   -3.01053
 31 Mo   -0.00000    0.26212   -0.09166
 32 Mo    0.00000   -0.01405   -0.01003
 33 O     2.61229   -0.02719   -0.26545
 34 O    -2.61229   -0.02719   -0.26545
 35 O    -0.00000    0.03462    2.21502
 36 O     0.00000   -0.02294    0.06514
 37 Mo    0.00000    0.00437   -0.01282
 38 Mo    0.00000   -0.00860    0.02125
 39 O     0.00550   -0.00912    0.01021
 40 O    -0.00550   -0.00912    0.01021
 41 O     0.00000   -0.05454    0.56735
 42 O     0.00000   -0.00086   -0.07064
 43 Mo    0.00000   -0.00119    0.21129
 44 Mo    0.00000   -0.29152   -0.36549
 45 O     0.02964   -0.05124   -0.08895
 46 O    -0.02964   -0.05124   -0.08895
 47 O    -0.00000    0.06874   -0.14344
 48 O     0.00000   -0.00300    0.79393
 49 Mo   -0.00000    0.02154   -3.11670
 50 Mo   -0.00000    0.00462    2.33755
 51 O     2.46394   -0.00005   -0.42464
 52 O    -2.46394   -0.00005   -0.42464
 53 O    -0.00000    0.02282    2.33743
 54 O    -0.00000    0.00595   -3.00363
 55 Mo    0.00000   -0.03268    0.12582
 56 Mo    0.00000   -0.02247   -0.06688
 57 O     2.60162    0.02861   -0.27249
 58 O    -2.60162    0.02861   -0.27249
 59 O     0.00000   -0.06402    2.45636
 60 O     0.00000   -0.01175    0.04098
 61 Mo   -0.00000    0.13003   -0.02320
 62 Mo    0.00000   -0.01094   -0.01989
 63 O     0.00469    0.00141    0.00724
 64 O    -0.00469    0.00141    0.00724
 65 O    -0.00000    0.09764   -0.10044
 66 O    -0.00000    0.00838   -0.00727
 67 Mo    0.00000   -0.02725    0.37134
 68 Mo   -0.00000    0.05030    0.34922
 69 O    -0.02668   -0.03464   -0.03389
 70 O     0.02668   -0.03464   -0.03389
 71 O     0.00000   -0.06468   -0.27722
 72 O     0.00000   -0.06389   -0.34491
 73 N    -0.00000    0.06088    0.09638
 74 O     0.00000   -0.00074    0.08387
 75 N    -0.00000    0.14359   -0.02586

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                  NO               
          O       N Mo             
           Mo   O  Mo  O           
        O   O                      
         Mo   O     OO             
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.613144   26.869247    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.381664   25.657151    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.805146   24.883235    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.384571   24.792857    ( 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  09:25:53  -2.77   +inf  -638.757788    3      1      
iter:   2  09:28:00  -3.31  -3.11  -638.960303    3      1      
iter:   3  09:30:08  -3.64  -2.49  -638.752851    3      1      
iter:   4  09:32:14  -3.85  -3.40  -638.755240    3      1      
iter:   5  09:34:22  -4.03  -3.36  -638.749663    3      1      
iter:   6  09:36:30  -4.47  -3.90  -638.751622    3      1      
iter:   7  09:38:38  -4.40  -3.89  -638.750454    2      1      
iter:   8  09:40:46  -4.74  -4.24  -638.751560    2      1      
iter:   9  09:42:54  -5.01  -3.99  -638.749064    2      1      
iter:  10  09:45:01  -5.30  -3.67  -638.751293    3      1      
iter:  11  09:47:08  -5.57  -4.03  -638.750748    3      1      
iter:  12  09:49:16  -5.87  -4.25  -638.750506    2      1      
iter:  13  09:51:23  -5.91  -4.52  -638.750613    2      1      
iter:  14  09:53:31  -5.98  -4.62  -638.750330    2      1      
iter:  15  09:55:41  -6.51  -4.54  -638.750711    2      1      
iter:  16  09:57:48  -6.74  -4.59  -638.750449    2      1      
iter:  17  09:59:56  -6.79  -4.65  -638.750727    2      1      
iter:  18  10:02:04  -6.93  -4.60  -638.750668    2      1      
iter:  19  10:04:12  -7.04  -4.79  -638.750612    2      1      
iter:  20  10:06:19  -7.22  -5.03  -638.750587    2      1      
iter:  21  10:08:23  -7.41  -5.16  -638.750368    2      1      

Converged after 21 iterations.

Dipole moment: (-59.249690, -45.064428, -1.109562) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.234052
Potential:     -417.731526
External:        +0.000000
XC:            -443.075363
Entropy (-ST):   -1.289135
Local:          +13.467037
--------------------------
Free energy:   -639.394936
Extrapolated:  -638.750368

Fermi level: -5.92428

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.79517    0.04793
  0   322     -5.78091    0.04278
  0   323     -5.73716    0.02965
  0   324     -5.73252    0.02847

  1   321     -6.03816    0.33665
  1   322     -6.01890    0.32016
  1   323     -5.98735    0.29006
  1   324     -5.96317    0.26490



Forces in eV/Ang:
  0 O    -0.00000    0.00782    0.80725
  1 Mo    0.00000   -0.02418   -3.09187
  2 Mo    0.00000   -0.00324    2.34612
  3 O     2.46598    0.00049   -0.42112
  4 O    -2.46598    0.00049   -0.42112
  5 O     0.00000   -0.01405    2.34248
  6 O    -0.00000    0.00278   -3.02412
  7 Mo    0.00000   -0.16933   -0.17343
  8 Mo   -0.00000    0.05829   -0.19375
  9 O     2.62520    0.02116   -0.24454
 10 O    -2.62520    0.02116   -0.24454
 11 O     0.00000   -0.02730    2.22229
 12 O    -0.00000    0.01930    0.04280
 13 Mo    0.00000   -0.10434    0.02578
 14 Mo   -0.00000    0.02363    0.00224
 15 O    -0.00488   -0.00498    0.00631
 16 O     0.00488   -0.00498    0.00631
 17 O     0.00000   -0.13794    0.21582
 18 O    -0.00000    0.00505   -0.03907
 19 Mo    0.00000   -0.01230    0.32751
 20 Mo   -0.00000    0.05978   -0.86718
 21 O    -0.11789    0.14251    0.15066
 22 O     0.11789    0.14251    0.15066
 23 O     0.00000   -0.01130   -0.33539
 24 O     0.00000   -0.00205    0.80330
 25 Mo    0.00000   -0.01111   -3.12887
 26 Mo    0.00000   -0.00173    2.35915
 27 O     2.47022   -0.00014   -0.42254
 28 O    -2.47022   -0.00014   -0.42254
 29 O    -0.00000    0.00727    2.32593
 30 O     0.00000   -0.01865   -3.00890
 31 Mo   -0.00000    0.26210   -0.09014
 32 Mo    0.00000   -0.01393   -0.00906
 33 O     2.61240   -0.02724   -0.26469
 34 O    -2.61240   -0.02724   -0.26469
 35 O    -0.00000    0.03457    2.21519
 36 O     0.00000   -0.02294    0.06558
 37 Mo    0.00000    0.00405   -0.01305
 38 Mo    0.00000   -0.00859    0.02159
 39 O     0.00474   -0.00902    0.01025
 40 O    -0.00474   -0.00902    0.01025
 41 O     0.00000   -0.05051    0.56561
 42 O     0.00000   -0.00165   -0.06955
 43 Mo    0.00000   -0.00215    0.21189
 44 Mo    0.00000   -0.31589   -0.36608
 45 O     0.02731   -0.04841   -0.09029
 46 O    -0.02731   -0.04841   -0.09029
 47 O    -0.00000    0.06734   -0.14221
 48 O     0.00000   -0.00297    0.79318
 49 Mo   -0.00000    0.02138   -3.11532
 50 Mo   -0.00000    0.00460    2.33948
 51 O     2.46578   -0.00005   -0.42396
 52 O    -2.46578   -0.00005   -0.42396
 53 O    -0.00000    0.02287    2.33882
 54 O    -0.00000    0.00602   -3.00212
 55 Mo    0.00000   -0.03273    0.12716
 56 Mo    0.00000   -0.02252   -0.06539
 57 O     2.60180    0.02863   -0.27171
 58 O    -2.60180    0.02863   -0.27171
 59 O     0.00000   -0.06399    2.45639
 60 O     0.00000   -0.01172    0.04104
 61 Mo   -0.00000    0.12761   -0.02255
 62 Mo    0.00000   -0.01059   -0.01842
 63 O     0.00399    0.00148    0.00726
 64 O    -0.00399    0.00148    0.00726
 65 O    -0.00000    0.09848   -0.10002
 66 O    -0.00000    0.00865   -0.00803
 67 Mo    0.00000   -0.02767    0.36795
 68 Mo   -0.00000    0.05127    0.34481
 69 O    -0.02581   -0.03187   -0.04362
 70 O     0.02581   -0.03187   -0.04362
 71 O     0.00000   -0.06521   -0.27539
 72 O     0.00000   -0.04196   -0.29277
 73 N    -0.00000    0.06839    0.13072
 74 O     0.00000   -0.00194    0.11909
 75 N    -0.00000    0.15488   -0.02841

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                  NO               
          O       N Mo             
           Mo   O  Mo  O           
        O   O                      
         Mo   O     OO             
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.630880   26.874429    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.388330   25.669085    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.805997   24.873455    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.379229   24.793186    ( 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  10:17:11  -2.75   +inf  -638.821853    2      1      
iter:   2  10:19:19  -2.83  -2.72  -640.104717    3      1      
iter:   3  10:21:26  -3.28  -1.99  -638.749663    3      1      
iter:   4  10:23:34  -3.69  -3.15  -638.748247    3      1      
iter:   5  10:25:42  -3.97  -3.61  -638.750792    3      1      
iter:   6  10:27:50  -4.13  -3.54  -638.747213    3      1      
iter:   7  10:29:57  -4.12  -4.00  -638.747146    2      1      
iter:   8  10:32:05  -4.59  -4.13  -638.747369    2      1      
iter:   9  10:34:13  -5.03  -4.17  -638.746350    2      1      
iter:  10  10:36:20  -5.25  -3.94  -638.747987    2      1      
iter:  11  10:38:28  -5.54  -3.99  -638.747326    2      1      
iter:  12  10:40:36  -5.74  -4.30  -638.746308    2      1      
iter:  13  10:42:43  -5.90  -4.03  -638.746915    2      1      
iter:  14  10:44:50  -6.11  -4.65  -638.747002    2      1      
iter:  15  10:46:59  -6.49  -4.75  -638.746773    2      1      
iter:  16  10:49:07  -6.64  -4.56  -638.747021    2      1      
iter:  17  10:51:14  -6.85  -4.87  -638.747101    2      1      
iter:  18  10:53:21  -7.07  -4.97  -638.746857    2      1      
iter:  19  10:55:28  -7.21  -4.62  -638.747051    2      1      
iter:  20  10:57:34  -7.41  -5.23  -638.747071    2      1      

Converged after 20 iterations.

Dipole moment: (-59.249616, -45.071201, -1.098977) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.807135
Potential:     -418.193276
External:        +0.000000
XC:            -443.184602
Entropy (-ST):   -1.288182
Local:          +13.467762
--------------------------
Free energy:   -639.391162
Extrapolated:  -638.747071

Fermi level: -5.91470

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.78482    0.04764
  0   322     -5.77073    0.04258
  0   323     -5.72807    0.02977
  0   324     -5.72311    0.02852

  1   321     -6.02862    0.33668
  1   322     -6.00898    0.31985
  1   323     -5.97847    0.29077
  1   324     -5.95389    0.26522



Forces in eV/Ang:
  0 O    -0.00000    0.00781    0.80782
  1 Mo    0.00000   -0.02412   -3.09260
  2 Mo    0.00000   -0.00323    2.34486
  3 O     2.46436    0.00051   -0.42152
  4 O    -2.46436    0.00051   -0.42152
  5 O     0.00000   -0.01406    2.34167
  6 O    -0.00000    0.00278   -3.02541
  7 Mo    0.00000   -0.16936   -0.17517
  8 Mo   -0.00000    0.05820   -0.19546
  9 O     2.62517    0.02124   -0.24512
 10 O    -2.62517    0.02124   -0.24512
 11 O     0.00000   -0.02716    2.22247
 12 O    -0.00000    0.01940    0.04315
 13 Mo    0.00000   -0.10396    0.02573
 14 Mo   -0.00000    0.02359    0.00224
 15 O    -0.00452   -0.00498    0.00611
 16 O     0.00452   -0.00498    0.00611
 17 O     0.00000   -0.13974    0.21918
 18 O    -0.00000    0.00466   -0.03937
 19 Mo    0.00000   -0.01210    0.32306
 20 Mo   -0.00000    0.05554   -0.89200
 21 O    -0.11599    0.14319    0.15221
 22 O     0.11599    0.14319    0.15221
 23 O     0.00000   -0.01017   -0.33196
 24 O     0.00000   -0.00204    0.80382
 25 Mo    0.00000   -0.01104   -3.12953
 26 Mo    0.00000   -0.00175    2.35789
 27 O     2.46859   -0.00015   -0.42293
 28 O    -2.46859   -0.00015   -0.42293
 29 O    -0.00000    0.00728    2.32517
 30 O     0.00000   -0.01851   -3.01021
 31 Mo   -0.00000    0.26213   -0.09190
 32 Mo    0.00000   -0.01377   -0.01084
 33 O     2.61238   -0.02727   -0.26527
 34 O    -2.61238   -0.02727   -0.26527
 35 O    -0.00000    0.03460    2.21555
 36 O     0.00000   -0.02290    0.06584
 37 Mo    0.00000    0.00373   -0.01517
 38 Mo    0.00000   -0.00847    0.01911
 39 O     0.00478   -0.00874    0.01027
 40 O    -0.00478   -0.00874    0.01027
 41 O     0.00000   -0.04676    0.56368
 42 O     0.00000   -0.00243   -0.06694
 43 Mo    0.00000   -0.00219    0.21114
 44 Mo    0.00000   -0.33152   -0.38015
 45 O     0.02714   -0.04740   -0.09337
 46 O    -0.02714   -0.04740   -0.09337
 47 O    -0.00000    0.06455   -0.13971
 48 O     0.00000   -0.00297    0.79381
 49 Mo   -0.00000    0.02124   -3.11604
 50 Mo   -0.00000    0.00459    2.33829
 51 O     2.46415   -0.00004   -0.42435
 52 O    -2.46415   -0.00004   -0.42435
 53 O    -0.00000    0.02288    2.33790
 54 O    -0.00000    0.00586   -3.00348
 55 Mo    0.00000   -0.03272    0.12543
 56 Mo    0.00000   -0.02259   -0.06646
 57 O     2.60183    0.02861   -0.27228
 58 O    -2.60183    0.02861   -0.27228
 59 O     0.00000   -0.06404    2.45639
 60 O     0.00000   -0.01159    0.04064
 61 Mo   -0.00000    0.12560   -0.02339
 62 Mo    0.00000   -0.01068   -0.01888
 63 O     0.00444    0.00119    0.00744
 64 O    -0.00444    0.00119    0.00744
 65 O    -0.00000    0.10004   -0.10039
 66 O    -0.00000    0.00920   -0.00796
 67 Mo    0.00000   -0.02815    0.36262
 68 Mo   -0.00000    0.04970    0.34240
 69 O    -0.02329   -0.02796   -0.05369
 70 O     0.02329   -0.02796   -0.05369
 71 O     0.00000   -0.06479   -0.27264
 72 O     0.00000   -0.02998   -0.05988
 73 N    -0.00000    0.02028   -0.12388
 74 O     0.00000   -0.00353    0.19631
 75 N    -0.00000    0.21203   -0.04572

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                  NO               
          O       N Mo             
           Mo   O  Mo  O           
        O   O                      
         Mo   O     OO             
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.640978   26.879316    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.390281   25.678390    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.803926   24.870906    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.373536   24.793172    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:08:30  -3.14   +inf  -638.743265    3      1      
iter:   2  11:10:37  -3.74  -3.38  -638.787313    3      1      
iter:   3  11:12:45  -4.08  -2.86  -638.742920    3      1      
iter:   4  11:14:52  -4.43  -3.46  -638.745018    3      1      
iter:   5  11:16:59  -4.50  -3.76  -638.742353    3      1      
iter:   6  11:19:07  -4.64  -4.00  -638.743428    2      1      
iter:   7  11:21:14  -4.79  -4.10  -638.742779    2      1      
iter:   8  11:23:22  -5.33  -4.28  -638.743321    2      1      
iter:   9  11:25:30  -5.74  -4.40  -638.743375    2      1      
iter:  10  11:27:37  -5.80  -4.42  -638.742543    2      1      
iter:  11  11:29:45  -6.07  -4.13  -638.743385    2      1      
iter:  12  11:31:52  -6.51  -4.52  -638.743111    2      1      
iter:  13  11:34:00  -6.80  -4.95  -638.742960    2      1      
iter:  14  11:36:08  -6.94  -4.77  -638.743181    2      1      
iter:  15  11:38:16  -7.11  -4.80  -638.743119    2      1      
iter:  16  11:40:22  -7.60  -5.26  -638.743052    2      1      

Converged after 16 iterations.

Dipole moment: (-59.249617, -45.075119, -1.094372) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.969481
Potential:     -418.332644
External:        +0.000000
XC:            -443.204803
Entropy (-ST):   -1.288355
Local:          +13.469092
--------------------------
Free energy:   -639.387229
Extrapolated:  -638.743052

Fermi level: -5.91010

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.78052    0.04775
  0   322     -5.76598    0.04252
  0   323     -5.72331    0.02973
  0   324     -5.71861    0.02854

  1   321     -6.02386    0.33655
  1   322     -6.00449    0.31995
  1   323     -5.97378    0.29068
  1   324     -5.94925    0.26517



Forces in eV/Ang:
  0 O    -0.00000    0.00776    0.80714
  1 Mo    0.00000   -0.02409   -3.09236
  2 Mo    0.00000   -0.00326    2.34512
  3 O     2.46493    0.00051   -0.42153
  4 O    -2.46493    0.00051   -0.42153
  5 O     0.00000   -0.01412    2.34216
  6 O    -0.00000    0.00276   -3.02492
  7 Mo    0.00000   -0.16933   -0.17427
  8 Mo   -0.00000    0.05816   -0.19547
  9 O     2.62526    0.02127   -0.24492
 10 O    -2.62526    0.02127   -0.24492
 11 O     0.00000   -0.02722    2.22237
 12 O    -0.00000    0.01961    0.04383
 13 Mo    0.00000   -0.10335    0.02624
 14 Mo   -0.00000    0.02350    0.00255
 15 O    -0.00474   -0.00500    0.00614
 16 O     0.00474   -0.00500    0.00614
 17 O     0.00000   -0.14120    0.22100
 18 O    -0.00000    0.00449   -0.03959
 19 Mo    0.00000   -0.01171    0.32150
 20 Mo   -0.00000    0.05323   -0.90769
 21 O    -0.11568    0.14361    0.15441
 22 O     0.11568    0.14361    0.15441
 23 O     0.00000   -0.01005   -0.32999
 24 O     0.00000   -0.00201    0.80312
 25 Mo    0.00000   -0.01094   -3.12918
 26 Mo    0.00000   -0.00175    2.35816
 27 O     2.46916   -0.00016   -0.42294
 28 O    -2.46916   -0.00016   -0.42294
 29 O    -0.00000    0.00729    2.32567
 30 O     0.00000   -0.01855   -3.00967
 31 Mo   -0.00000    0.26211   -0.09110
 32 Mo    0.00000   -0.01370   -0.01083
 33 O     2.61250   -0.02730   -0.26507
 34 O    -2.61250   -0.02730   -0.26507
 35 O    -0.00000    0.03459    2.21545
 36 O     0.00000   -0.02296    0.06630
 37 Mo    0.00000    0.00337   -0.01574
 38 Mo    0.00000   -0.00848    0.01892
 39 O     0.00444   -0.00873    0.01033
 40 O    -0.00444   -0.00873    0.01033
 41 O     0.00000   -0.04434    0.56368
 42 O     0.00000   -0.00258   -0.06609
 43 Mo    0.00000   -0.00203    0.21033
 44 Mo    0.00000   -0.34448   -0.35775
 45 O     0.02773   -0.04671   -0.09758
 46 O    -0.02773   -0.04671   -0.09758
 47 O    -0.00000    0.06402   -0.13959
 48 O     0.00000   -0.00294    0.79316
 49 Mo   -0.00000    0.02111   -3.11575
 50 Mo   -0.00000    0.00461    2.33854
 51 O     2.46472   -0.00001   -0.42436
 52 O    -2.46472   -0.00001   -0.42436
 53 O    -0.00000    0.02292    2.33833
 54 O    -0.00000    0.00591   -3.00301
 55 Mo    0.00000   -0.03272    0.12619
 56 Mo    0.00000   -0.02262   -0.06617
 57 O     2.60197    0.02862   -0.27207
 58 O    -2.60197    0.02862   -0.27207
 59 O     0.00000   -0.06398    2.45624
 60 O     0.00000   -0.01164    0.04051
 61 Mo   -0.00000    0.12453   -0.02313
 62 Mo    0.00000   -0.01050   -0.01836
 63 O     0.00414    0.00118    0.00751
 64 O    -0.00414    0.00118    0.00751
 65 O    -0.00000    0.10030   -0.10007
 66 O    -0.00000    0.00930   -0.00840
 67 Mo    0.00000   -0.02966    0.35919
 68 Mo   -0.00000    0.05226    0.33921
 69 O    -0.02356   -0.02714   -0.05912
 70 O     0.02356   -0.02714   -0.05912
 71 O     0.00000   -0.06412   -0.27104
 72 O    -0.00000    0.00356    0.10475
 73 N     0.00000   -0.07252   -0.27635
 74 O     0.00000   -0.03819    0.19401
 75 N    -0.00000    0.27944    0.00699

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                  NO               
          O       N Mo             
           Mo   O  Mo  O           
        O   O                      
         Mo   O     OO             
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.658966   26.890697    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.393787   25.693851    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.800462   24.865202    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.364724   24.794428    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:59:40  -2.64   +inf  -638.785400    3      1      
iter:   2  12:01:47  -3.01  -2.87  -639.356829    3      1      
iter:   3  12:03:55  -3.37  -2.17  -638.757217    3      1      
iter:   4  12:06:03  -3.74  -3.07  -638.750880    3      1      
iter:   5  12:08:11  -3.86  -3.22  -638.736878    3      1      
iter:   6  12:10:20  -4.46  -3.82  -638.736743    3      1      
iter:   7  12:12:27  -4.28  -3.91  -638.735171    3      1      
iter:   8  12:14:34  -4.60  -3.95  -638.736457    3      1      
iter:   9  12:16:41  -4.82  -4.23  -638.735900    2      1      
iter:  10  12:18:48  -5.30  -3.99  -638.735718    3      1      
iter:  11  12:20:55  -5.31  -3.88  -638.739564    3      1      
iter:  12  12:23:03  -5.59  -3.64  -638.736085    3      1      
iter:  13  12:25:11  -5.76  -4.36  -638.736270    2      1      
iter:  14  12:27:18  -5.99  -4.54  -638.736364    2      1      
iter:  15  12:29:26  -6.13  -4.69  -638.736401    2      1      
iter:  16  12:31:33  -6.53  -4.81  -638.736583    2      1      
iter:  17  12:33:40  -7.07  -4.67  -638.736159    2      1      
iter:  18  12:35:48  -7.09  -4.52  -638.736628    2      1      
iter:  19  12:37:54  -7.23  -4.62  -638.736498    2      1      
iter:  20  12:39:56  -7.58  -4.95  -638.736451    2      1      

Converged after 20 iterations.

Dipole moment: (-59.249631, -45.079504, -1.091902) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.961914
Potential:     -418.343840
External:        +0.000000
XC:            -443.179957
Entropy (-ST):   -1.288336
Local:          +13.469601
--------------------------
Free energy:   -639.380619
Extrapolated:  -638.736451

Fermi level: -5.90802

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.77822    0.04766
  0   322     -5.76351    0.04239
  0   323     -5.72142    0.02978
  0   324     -5.71669    0.02858

  1   321     -6.02171    0.33649
  1   322     -6.00226    0.31981
  1   323     -5.97206    0.29104
  1   324     -5.94749    0.26551



Forces in eV/Ang:
  0 O    -0.00000    0.00774    0.80722
  1 Mo    0.00000   -0.02402   -3.09309
  2 Mo    0.00000   -0.00325    2.34439
  3 O     2.46455    0.00053   -0.42176
  4 O    -2.46455    0.00053   -0.42176
  5 O     0.00000   -0.01414    2.34220
  6 O    -0.00000    0.00275   -3.02501
  7 Mo    0.00000   -0.16930   -0.17423
  8 Mo   -0.00000    0.05810   -0.19605
  9 O     2.62508    0.02134   -0.24489
 10 O    -2.62508    0.02134   -0.24489
 11 O     0.00000   -0.02715    2.22244
 12 O    -0.00000    0.01993    0.04490
 13 Mo    0.00000   -0.10268    0.02638
 14 Mo   -0.00000    0.02348    0.00257
 15 O    -0.00468   -0.00506    0.00597
 16 O     0.00468   -0.00506    0.00597
 17 O     0.00000   -0.14441    0.22546
 18 O    -0.00000    0.00407   -0.03985
 19 Mo    0.00000   -0.01143    0.31837
 20 Mo   -0.00000    0.05187   -0.93403
 21 O    -0.11397    0.14436    0.15635
 22 O     0.11397    0.14436    0.15635
 23 O     0.00000   -0.00916   -0.32875
 24 O     0.00000   -0.00200    0.80315
 25 Mo    0.00000   -0.01084   -3.12983
 26 Mo    0.00000   -0.00178    2.35740
 27 O     2.46876   -0.00017   -0.42316
 28 O    -2.46876   -0.00017   -0.42316
 29 O    -0.00000    0.00728    2.32569
 30 O     0.00000   -0.01849   -3.00974
 31 Mo   -0.00000    0.26211   -0.09109
 32 Mo    0.00000   -0.01357   -0.01144
 33 O     2.61238   -0.02734   -0.26501
 34 O    -2.61238   -0.02734   -0.26501
 35 O    -0.00000    0.03460    2.21571
 36 O     0.00000   -0.02306    0.06726
 37 Mo    0.00000    0.00284   -0.01768
 38 Mo    0.00000   -0.00839    0.01724
 39 O     0.00424   -0.00850    0.01029
 40 O    -0.00424   -0.00850    0.01029
 41 O     0.00000   -0.04042    0.56251
 42 O     0.00000   -0.00316   -0.06412
 43 Mo    0.00000   -0.00227    0.21071
 44 Mo    0.00000   -0.36942   -0.32880
 45 O     0.02819   -0.04504   -0.10085
 46 O    -0.02819   -0.04504   -0.10085
 47 O    -0.00000    0.06259   -0.13937
 48 O     0.00000   -0.00292    0.79330
 49 Mo   -0.00000    0.02093   -3.11648
 50 Mo   -0.00000    0.00461    2.33784
 51 O     2.46434   -0.00002   -0.42458
 52 O    -2.46434   -0.00002   -0.42458
 53 O    -0.00000    0.02295    2.33826
 54 O    -0.00000    0.00584   -3.00317
 55 Mo    0.00000   -0.03274    0.12613
 56 Mo    0.00000   -0.02269   -0.06613
 57 O     2.60190    0.02860   -0.27200
 58 O    -2.60190    0.02860   -0.27200
 59 O     0.00000   -0.06402    2.45622
 60 O     0.00000   -0.01173    0.04050
 61 Mo   -0.00000    0.12265   -0.02387
 62 Mo    0.00000   -0.01045   -0.01850
 63 O     0.00421    0.00098    0.00761
 64 O    -0.00421    0.00098    0.00761
 65 O    -0.00000    0.10143   -0.10022
 66 O    -0.00000    0.00963   -0.00840
 67 Mo    0.00000   -0.03153    0.35555
 68 Mo   -0.00000    0.05357    0.33595
 69 O    -0.02415   -0.02527   -0.06485
 70 O     0.02415   -0.02527   -0.06485
 71 O     0.00000   -0.06378   -0.26929
 72 O    -0.00000    0.02148    0.12675
 73 N     0.00000   -0.10645   -0.29177
 74 O     0.00000   -0.04856    0.16043
 75 N    -0.00000    0.31730    0.03825

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                  NO               
          O       N Mo             
           Mo   O  Mo  O           
        O   O                      
         Mo   O     OO             
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.677329   26.901408    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.397426   25.708517    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.797191   24.857996    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.355891   24.795230    ( 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  12:50:44  -2.64   +inf  -638.744007    3      1      
iter:   2  12:52:52  -3.32  -3.28  -638.740864    3      1      
iter:   3  12:55:00  -3.64  -3.18  -638.761270    3      1      
iter:   4  12:57:09  -3.83  -2.96  -638.738639    3      1      
iter:   5  12:59:17  -3.88  -2.95  -638.729604    3      1      
iter:   6  13:01:25  -4.43  -3.83  -638.731197    3      1      
iter:   7  13:03:33  -4.30  -4.04  -638.729875    2      1      
iter:   8  13:05:42  -4.66  -4.01  -638.730342    2      1      
iter:   9  13:07:50  -4.98  -4.13  -638.732767    3      1      
iter:  10  13:09:58  -5.20  -3.71  -638.728867    3      1      
iter:  11  13:12:06  -5.48  -3.63  -638.730845    2      1      
iter:  12  13:14:15  -5.67  -4.35  -638.730922    2      1      
iter:  13  13:16:24  -5.76  -4.37  -638.730437    2      1      
iter:  14  13:18:32  -6.14  -4.53  -638.730488    2      1      
iter:  15  13:20:40  -6.29  -4.67  -638.730254    2      1      
iter:  16  13:22:48  -6.74  -4.46  -638.730983    2      1      
iter:  17  13:24:57  -6.75  -4.40  -638.730517    2      1      
iter:  18  13:27:06  -7.11  -4.60  -638.730665    2      1      
iter:  19  13:29:10  -7.18  -4.94  -638.730617    2      1      
iter:  20  13:31:13  -7.51  -5.07  -638.730560    2      1      

Converged after 20 iterations.

Dipole moment: (-59.249601, -45.083580, -1.089336) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +210.039100
Potential:     -418.427918
External:        +0.000000
XC:            -443.165270
Entropy (-ST):   -1.288080
Local:          +13.467567
--------------------------
Free energy:   -639.374600
Extrapolated:  -638.730560

Fermi level: -5.90550

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.77569    0.04766
  0   322     -5.76055    0.04224
  0   323     -5.71883    0.02976
  0   324     -5.71434    0.02862

  1   321     -6.01903    0.33636
  1   322     -5.99972    0.31980
  1   323     -5.96971    0.29121
  1   324     -5.94504    0.26559



Forces in eV/Ang:
  0 O    -0.00000    0.00769    0.80704
  1 Mo    0.00000   -0.02395   -3.09319
  2 Mo    0.00000   -0.00325    2.34432
  3 O     2.46456    0.00053   -0.42176
  4 O    -2.46456    0.00053   -0.42176
  5 O     0.00000   -0.01419    2.34228
  6 O    -0.00000    0.00273   -3.02535
  7 Mo    0.00000   -0.16932   -0.17442
  8 Mo   -0.00000    0.05803   -0.19669
  9 O     2.62506    0.02140   -0.24480
 10 O    -2.62506    0.02140   -0.24480
 11 O     0.00000   -0.02714    2.22223
 12 O    -0.00000    0.02027    0.04567
 13 Mo    0.00000   -0.10190    0.02701
 14 Mo   -0.00000    0.02341    0.00306
 15 O    -0.00476   -0.00512    0.00590
 16 O     0.00476   -0.00512    0.00590
 17 O     0.00000   -0.14744    0.22999
 18 O     0.00000    0.00375   -0.04027
 19 Mo    0.00000   -0.01029    0.31555
 20 Mo   -0.00000    0.04932   -0.96096
 21 O    -0.11298    0.14504    0.15897
 22 O     0.11298    0.14504    0.15897
 23 O     0.00000   -0.00808   -0.32701
 24 O     0.00000   -0.00197    0.80293
 25 Mo    0.00000   -0.01072   -3.12982
 26 Mo    0.00000   -0.00179    2.35732
 27 O     2.46876   -0.00016   -0.42315
 28 O    -2.46876   -0.00016   -0.42315
 29 O    -0.00000    0.00730    2.32579
 30 O     0.00000   -0.01848   -3.01004
 31 Mo   -0.00000    0.26218   -0.09134
 32 Mo    0.00000   -0.01343   -0.01211
 33 O     2.61241   -0.02737   -0.26492
 34 O    -2.61241   -0.02737   -0.26492
 35 O    -0.00000    0.03459    2.21578
 36 O     0.00000   -0.02312    0.06776
 37 Mo    0.00000    0.00209   -0.01925
 38 Mo    0.00000   -0.00838    0.01592
 39 O     0.00386   -0.00833    0.01025
 40 O    -0.00386   -0.00833    0.01025
 41 O     0.00000   -0.03634    0.56075
 42 O     0.00000   -0.00368   -0.06238
 43 Mo    0.00000   -0.00296    0.21150
 44 Mo    0.00000   -0.39457   -0.32699
 45 O     0.02850   -0.04351   -0.10528
 46 O    -0.02850   -0.04351   -0.10528
 47 O    -0.00000    0.06091   -0.13793
 48 O     0.00000   -0.00290    0.79319
 49 Mo   -0.00000    0.02072   -3.11656
 50 Mo   -0.00000    0.00460    2.33779
 51 O     2.46433   -0.00000   -0.42457
 52 O    -2.46433   -0.00000   -0.42457
 53 O    -0.00000    0.02298    2.33823
 54 O    -0.00000    0.00584   -3.00359
 55 Mo    0.00000   -0.03277    0.12587
 56 Mo    0.00000   -0.02276   -0.06614
 57 O     2.60197    0.02859   -0.27189
 58 O    -2.60197    0.02859   -0.27189
 59 O     0.00000   -0.06399    2.45603
 60 O     0.00000   -0.01182    0.04015
 61 Mo   -0.00000    0.12068   -0.02410
 62 Mo    0.00000   -0.01028   -0.01806
 63 O     0.00393    0.00084    0.00764
 64 O    -0.00393    0.00084    0.00764
 65 O    -0.00000    0.10247   -0.09973
 66 O    -0.00000    0.00989   -0.00924
 67 Mo    0.00000   -0.03323    0.35211
 68 Mo   -0.00000    0.05546    0.33107
 69 O    -0.02440   -0.02267   -0.07192
 70 O     0.02440   -0.02267   -0.07192
 71 O     0.00000   -0.06366   -0.26655
 72 O    -0.00000    0.04338    0.12705
 73 N     0.00000   -0.09370   -0.26531
 74 O     0.00000   -0.08403    0.12500
 75 N    -0.00000    0.32992    0.06988

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O                      
                  NO               
          O       N Mo             
           Mo   O  Mo  O           
        O   O                      
         Mo   O     OO             
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.695982   26.912327    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.401317   25.723574    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.793586   24.850443    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.347161   24.796298    ( 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  13:41:54  -2.62   +inf  -638.739502    3      1      
iter:   2  13:44:02  -3.30  -3.26  -638.738743    3      1      
iter:   3  13:46:10  -3.60  -3.00  -638.776672    3      1      
iter:   4  13:48:17  -3.86  -2.83  -638.727550    3      1      
iter:   5  13:50:24  -3.86  -3.20  -638.722793    3      1      
iter:   6  13:52:33  -4.46  -3.78  -638.724789    3      1      
iter:   7  13:54:40  -4.27  -4.02  -638.723392    3      1      
iter:   8  13:56:48  -4.64  -4.02  -638.723652    2      1      
iter:   9  13:58:55  -4.95  -4.05  -638.728293    3      1      
iter:  10  14:01:03  -5.19  -3.52  -638.722846    3      1      
iter:  11  14:03:10  -5.48  -3.74  -638.724304    2      1      
iter:  12  14:05:17  -5.70  -4.35  -638.724390    2      1      
iter:  13  14:07:24  -5.72  -4.39  -638.724008    2      1      
iter:  14  14:09:33  -6.11  -4.59  -638.724003    2      1      
iter:  15  14:11:42  -6.26  -4.63  -638.723738    2      1      
iter:  16  14:13:48  -6.68  -4.44  -638.724659    2      1      
iter:  17  14:15:55  -6.62  -4.24  -638.724147    2      1      
iter:  18  14:18:04  -7.08  -4.59  -638.724185    2      1      
iter:  19  14:20:10  -7.19  -4.89  -638.724146    2      1      
iter:  20  14:22:14  -7.45  -5.01  -638.724062    2      1      

Converged after 20 iterations.

Dipole moment: (-59.249580, -45.087532, -1.086138) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +210.126945
Potential:     -418.519045
External:        +0.000000
XC:            -443.155369
Entropy (-ST):   -1.287687
Local:          +13.467250
--------------------------
Free energy:   -639.367906
Extrapolated:  -638.724062

Fermi level: -5.90244

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.77262    0.04766
  0   322     -5.75701    0.04208
  0   323     -5.71563    0.02973
  0   324     -5.71144    0.02866

  1   321     -6.01580    0.33623
  1   322     -5.99663    0.31977
  1   323     -5.96684    0.29141
  1   324     -5.94199    0.26560



Forces in eV/Ang:
  0 O    -0.00000    0.00765    0.80697
  1 Mo    0.00000   -0.02388   -3.09331
  2 Mo    0.00000   -0.00326    2.34428
  3 O     2.46458    0.00054   -0.42179
  4 O    -2.46458    0.00054   -0.42179
  5 O     0.00000   -0.01423    2.34254
  6 O    -0.00000    0.00271   -3.02536
  7 Mo    0.00000   -0.16931   -0.17440
  8 Mo   -0.00000    0.05795   -0.19726
  9 O     2.62505    0.02147   -0.24480
 10 O    -2.62505    0.02147   -0.24480
 11 O     0.00000   -0.02710    2.22223
 12 O    -0.00000    0.02061    0.04661
 13 Mo    0.00000   -0.10115    0.02749
 14 Mo   -0.00000    0.02332    0.00351
 15 O    -0.00480   -0.00518    0.00582
 16 O     0.00480   -0.00518    0.00582
 17 O     0.00000   -0.15060    0.23470
 18 O     0.00000    0.00334   -0.04062
 19 Mo    0.00000   -0.00954    0.31239
 20 Mo   -0.00000    0.04799   -0.98694
 21 O    -0.11170    0.14568    0.16161
 22 O     0.11170    0.14568    0.16161
 23 O     0.00000   -0.00709   -0.32522
 24 O     0.00000   -0.00194    0.80282
 25 Mo    0.00000   -0.01060   -3.12984
 26 Mo    0.00000   -0.00181    2.35727
 27 O     2.46876   -0.00017   -0.42318
 28 O    -2.46876   -0.00017   -0.42318
 29 O    -0.00000    0.00731    2.32607
 30 O     0.00000   -0.01846   -3.01000
 31 Mo   -0.00000    0.26220   -0.09137
 32 Mo    0.00000   -0.01328   -0.01271
 33 O     2.61246   -0.02742   -0.26491
 34 O    -2.61246   -0.02742   -0.26491
 35 O    -0.00000    0.03458    2.21604
 36 O     0.00000   -0.02317    0.06852
 37 Mo    0.00000    0.00148   -0.02081
 38 Mo    0.00000   -0.00835    0.01464
 39 O     0.00349   -0.00813    0.01019
 40 O    -0.00349   -0.00813    0.01019
 41 O     0.00000   -0.03223    0.55875
 42 O     0.00000   -0.00419   -0.06046
 43 Mo    0.00000   -0.00350    0.21189
 44 Mo    0.00000   -0.42173   -0.33315
 45 O     0.02886   -0.04186   -0.10953
 46 O    -0.02886   -0.04186   -0.10953
 47 O    -0.00000    0.05919   -0.13657
 48 O     0.00000   -0.00288    0.79318
 49 Mo   -0.00000    0.02051   -3.11666
 50 Mo   -0.00000    0.00459    2.33779
 51 O     2.46434    0.00000   -0.42459
 52 O    -2.46434    0.00000   -0.42459
 53 O    -0.00000    0.02301    2.33837
 54 O    -0.00000    0.00582   -3.00366
 55 Mo    0.00000   -0.03279    0.12579
 56 Mo    0.00000   -0.02284   -0.06608
 57 O     2.60207    0.02859   -0.27188
 58 O    -2.60207    0.02859   -0.27188
 59 O     0.00000   -0.06399    2.45597
 60 O     0.00000   -0.01192    0.04000
 61 Mo   -0.00000    0.11845   -0.02423
 62 Mo    0.00000   -0.01009   -0.01756
 63 O     0.00376    0.00067    0.00767
 64 O    -0.00376    0.00067    0.00767
 65 O    -0.00000    0.10359   -0.09933
 66 O    -0.00000    0.01017   -0.00983
 67 Mo    0.00000   -0.03452    0.34784
 68 Mo   -0.00000    0.05736    0.32581
 69 O    -0.02403   -0.02001   -0.07916
 70 O     0.02403   -0.02001   -0.07916
 71 O     0.00000   -0.06352   -0.26391
 72 O    -0.00000    0.04449    0.11613
 73 N     0.00000   -0.11095   -0.30803
 74 O     0.00000   -0.08253    0.16497
 75 N    -0.00000    0.31622    0.10405

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O                      
                  NO               
          O       N Mo             
           Mo   O  Mo  O           
        O   O                      
         Mo   O     OO             
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.715657   26.923270    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.405208   25.738788    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.789298   24.842852    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.337368   24.797568    ( 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  14:35:26  -2.58   +inf  -638.733717    3      1      
iter:   2  14:37:32  -3.26  -3.23  -638.734325    3      1      
iter:   3  14:39:40  -3.56  -2.96  -638.772047    3      1      
iter:   4  14:41:48  -3.82  -2.81  -638.720879    3      1      
iter:   5  14:43:57  -3.80  -3.18  -638.715688    3      1      
iter:   6  14:46:04  -4.42  -3.76  -638.717818    3      1      
iter:   7  14:48:11  -4.24  -4.00  -638.716313    3      1      
iter:   8  14:50:19  -4.58  -4.00  -638.716542    2      1      
iter:   9  14:52:26  -4.88  -4.00  -638.721626    3      1      
iter:  10  14:54:33  -5.14  -3.49  -638.715858    3      1      
iter:  11  14:56:41  -5.42  -3.74  -638.717320    2      1      
iter:  12  14:58:49  -5.65  -4.31  -638.717339    2      1      
iter:  13  15:00:56  -5.66  -4.38  -638.716947    2      1      
iter:  14  15:03:03  -6.06  -4.56  -638.716953    2      1      
iter:  15  15:05:12  -6.21  -4.60  -638.716654    2      1      
iter:  16  15:07:20  -6.59  -4.41  -638.717683    2      1      
iter:  17  15:09:27  -6.55  -4.19  -638.717099    2      1      
iter:  18  15:11:34  -7.02  -4.56  -638.717141    2      1      
iter:  19  15:13:40  -7.16  -4.86  -638.717091    2      1      
iter:  20  15:15:43  -7.36  -5.01  -638.716996    2      1      
iter:  21  15:17:45  -7.87  -5.31  -638.717017    2      1      

Converged after 21 iterations.

Dipole moment: (-59.249561, -45.091412, -1.083383) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +210.203821
Potential:     -418.601189
External:        +0.000000
XC:            -443.143024
Entropy (-ST):   -1.287262
Local:          +13.467006
--------------------------
Free energy:   -639.360648
Extrapolated:  -638.717017

Fermi level: -5.89978

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.76994    0.04765
  0   322     -5.75384    0.04190
  0   323     -5.71291    0.02971
  0   324     -5.70898    0.02871

  1   321     -6.01297    0.33609
  1   322     -5.99391    0.31972
  1   323     -5.96439    0.29162
  1   324     -5.93937    0.26565



Forces in eV/Ang:
  0 O    -0.00000    0.00761    0.80700
  1 Mo    0.00000   -0.02380   -3.09323
  2 Mo    0.00000   -0.00327    2.34439
  3 O     2.46455    0.00054   -0.42173
  4 O    -2.46455    0.00054   -0.42173
  5 O     0.00000   -0.01428    2.34276
  6 O    -0.00000    0.00267   -3.02538
  7 Mo    0.00000   -0.16930   -0.17441
  8 Mo   -0.00000    0.05786   -0.19788
  9 O     2.62498    0.02155   -0.24482
 10 O    -2.62498    0.02155   -0.24482
 11 O     0.00000   -0.02707    2.22204
 12 O    -0.00000    0.02099    0.04747
 13 Mo    0.00000   -0.10036    0.02772
 14 Mo   -0.00000    0.02321    0.00381
 15 O    -0.00490   -0.00523    0.00563
 16 O     0.00490   -0.00523    0.00563
 17 O     0.00000   -0.15402    0.23916
 18 O     0.00000    0.00287   -0.04117
 19 Mo    0.00000   -0.00885    0.30843
 20 Mo   -0.00000    0.04736   -1.01328
 21 O    -0.11018    0.14642    0.16411
 22 O     0.11018    0.14642    0.16411
 23 O     0.00000   -0.00585   -0.32344
 24 O     0.00000   -0.00191    0.80280
 25 Mo    0.00000   -0.01050   -3.12964
 26 Mo    0.00000   -0.00183    2.35736
 27 O     2.46872   -0.00018   -0.42311
 28 O    -2.46872   -0.00018   -0.42311
 29 O    -0.00000    0.00733    2.32630
 30 O     0.00000   -0.01842   -3.00995
 31 Mo   -0.00000    0.26221   -0.09144
 32 Mo    0.00000   -0.01313   -0.01336
 33 O     2.61245   -0.02747   -0.26491
 34 O    -2.61245   -0.02747   -0.26491
 35 O    -0.00000    0.03458    2.21608
 36 O     0.00000   -0.02322    0.06916
 37 Mo    0.00000    0.00070   -0.02261
 38 Mo    0.00000   -0.00832    0.01307
 39 O     0.00303   -0.00794    0.01002
 40 O    -0.00303   -0.00794    0.01002
 41 O     0.00000   -0.02790    0.55638
 42 O     0.00000   -0.00470   -0.05852
 43 Mo    0.00000   -0.00416    0.21197
 44 Mo    0.00000   -0.44991   -0.34059
 45 O     0.02903   -0.03985   -0.11405
 46 O    -0.02903   -0.03985   -0.11405
 47 O    -0.00000    0.05720   -0.13529
 48 O     0.00000   -0.00286    0.79328
 49 Mo   -0.00000    0.02030   -3.11656
 50 Mo   -0.00000    0.00460    2.33792
 51 O     2.46429    0.00002   -0.42452
 52 O    -2.46429    0.00002   -0.42452
 53 O    -0.00000    0.02306    2.33845
 54 O    -0.00000    0.00580   -3.00375
 55 Mo    0.00000   -0.03280    0.12568
 56 Mo    0.00000   -0.02292   -0.06602
 57 O     2.60211    0.02859   -0.27188
 58 O    -2.60211    0.02859   -0.27188
 59 O     0.00000   -0.06399    2.45568
 60 O     0.00000   -0.01203    0.03965
 61 Mo   -0.00000    0.11612   -0.02451
 62 Mo    0.00000   -0.00987   -0.01718
 63 O     0.00353    0.00049    0.00762
 64 O    -0.00353    0.00049    0.00762
 65 O    -0.00000    0.10479   -0.09903
 66 O    -0.00000    0.01040   -0.01058
 67 Mo    0.00000   -0.03587    0.34277
 68 Mo   -0.00000    0.05953    0.31981
 69 O    -0.02379   -0.01739   -0.08650
 70 O     0.02379   -0.01739   -0.08650
 71 O     0.00000   -0.06323   -0.26127
 72 O    -0.00000    0.05433    0.09469
 73 N     0.00000   -0.08023   -0.28274
 74 O     0.00000   -0.06292    0.23670
 75 N    -0.00000    0.35169    0.11236

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O                      
                  NO               
          O       N Mo             
           Mo   O  Mo  O           
        O   O                      
         Mo   O     OO             
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.735786   26.934289    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.409750   25.754209    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.785661   24.835768    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.327927   24.798956    ( 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  15:29:05  -2.56   +inf  -638.724603    3      1      
iter:   2  15:31:12  -3.26  -3.22  -638.722582    3      1      
iter:   3  15:33:19  -3.60  -3.11  -638.739617    3      1      
iter:   4  15:35:28  -3.81  -2.96  -638.720262    3      1      
iter:   5  15:37:36  -3.81  -2.91  -638.708253    3      1      
iter:   6  15:39:43  -4.41  -3.78  -638.710007    3      1      
iter:   7  15:41:51  -4.26  -4.00  -638.708424    3      1      
iter:   8  15:43:58  -4.60  -3.94  -638.708995    2      1      
iter:   9  15:46:05  -4.89  -4.07  -638.711408    3      1      
iter:  10  15:48:12  -5.16  -3.70  -638.707577    3      1      
iter:  11  15:50:19  -5.44  -3.63  -638.709618    2      1      
iter:  12  15:52:28  -5.62  -4.30  -638.709681    2      1      
iter:  13  15:54:35  -5.68  -4.32  -638.709165    2      1      
iter:  14  15:56:43  -6.06  -4.51  -638.709218    2      1      
iter:  15  15:58:52  -6.22  -4.67  -638.708960    2      1      
iter:  16  16:00:59  -6.71  -4.48  -638.709610    2      1      
iter:  17  16:03:07  -6.76  -4.48  -638.709271    2      1      
iter:  18  16:05:14  -7.23  -4.67  -638.709365    2      1      
iter:  19  16:07:19  -7.26  -4.93  -638.709323    2      1      
iter:  20  16:09:22  -7.46  -5.03  -638.709260    2      1      

Converged after 20 iterations.

Dipole moment: (-59.249544, -45.095735, -1.080522) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +210.247693
Potential:     -418.657733
External:        +0.000000
XC:            -443.120755
Entropy (-ST):   -1.286767
Local:          +13.464919
--------------------------
Free energy:   -639.352644
Extrapolated:  -638.709260

Fermi level: -5.89702

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.76720    0.04766
  0   322     -5.75055    0.04173
  0   323     -5.70991    0.02965
  0   324     -5.70639    0.02876

  1   321     -6.01004    0.33595
  1   322     -5.99113    0.31971
  1   323     -5.96182    0.29181
  1   324     -5.93653    0.26556



Forces in eV/Ang:
  0 O    -0.00000    0.00757    0.80677
  1 Mo    0.00000   -0.02372   -3.09347
  2 Mo    0.00000   -0.00327    2.34429
  3 O     2.46467    0.00056   -0.42178
  4 O    -2.46467    0.00056   -0.42178
  5 O     0.00000   -0.01433    2.34297
  6 O    -0.00000    0.00265   -3.02542
  7 Mo    0.00000   -0.16929   -0.17424
  8 Mo   -0.00000    0.05778   -0.19827
  9 O     2.62497    0.02162   -0.24468
 10 O    -2.62497    0.02162   -0.24468
 11 O     0.00000   -0.02702    2.22199
 12 O    -0.00000    0.02140    0.04846
 13 Mo    0.00000   -0.09965    0.02805
 14 Mo   -0.00000    0.02308    0.00433
 15 O    -0.00495   -0.00528    0.00570
 16 O     0.00495   -0.00528    0.00570
 17 O     0.00000   -0.15743    0.24363
 18 O     0.00000    0.00239   -0.04141
 19 Mo    0.00000   -0.00823    0.30497
 20 Mo   -0.00000    0.04810   -1.03732
 21 O    -0.10879    0.14703    0.16691
 22 O     0.10879    0.14703    0.16691
 23 O     0.00000   -0.00470   -0.32160
 24 O     0.00000   -0.00188    0.80252
 25 Mo    0.00000   -0.01039   -3.12979
 26 Mo    0.00000   -0.00185    2.35724
 27 O     2.46881   -0.00018   -0.42315
 28 O    -2.46881   -0.00018   -0.42315
 29 O    -0.00000    0.00736    2.32652
 30 O     0.00000   -0.01840   -3.00994
 31 Mo   -0.00000    0.26224   -0.09130
 32 Mo    0.00000   -0.01298   -0.01379
 33 O     2.61252   -0.02752   -0.26475
 34 O    -2.61252   -0.02752   -0.26475
 35 O    -0.00000    0.03458    2.21633
 36 O     0.00000   -0.02328    0.06989
 37 Mo    0.00000   -0.00005   -0.02431
 38 Mo    0.00000   -0.00828    0.01176
 39 O     0.00262   -0.00774    0.01007
 40 O    -0.00262   -0.00774    0.01007
 41 O     0.00000   -0.02378    0.55374
 42 O     0.00000   -0.00521   -0.05645
 43 Mo    0.00000   -0.00472    0.21261
 44 Mo    0.00000   -0.47232   -0.34414
 45 O     0.02866   -0.03786   -0.11794
 46 O    -0.02866   -0.03786   -0.11794
 47 O    -0.00000    0.05541   -0.13400
 48 O     0.00000   -0.00284    0.79312
 49 Mo   -0.00000    0.02008   -3.11679
 50 Mo   -0.00000    0.00459    2.33785
 51 O     2.46439    0.00003   -0.42456
 52 O    -2.46439    0.00003   -0.42456
 53 O    -0.00000    0.02309    2.33854
 54 O    -0.00000    0.00579   -3.00386
 55 Mo    0.00000   -0.03283    0.12575
 56 Mo    0.00000   -0.02300   -0.06574
 57 O     2.60222    0.02858   -0.27172
 58 O    -2.60222    0.02858   -0.27172
 59 O     0.00000   -0.06400    2.45554
 60 O     0.00000   -0.01219    0.03947
 61 Mo   -0.00000    0.11385   -0.02461
 62 Mo    0.00000   -0.00967   -0.01663
 63 O     0.00331    0.00031    0.00777
 64 O    -0.00331    0.00031    0.00777
 65 O    -0.00000    0.10605   -0.09854
 66 O    -0.00000    0.01070   -0.01117
 67 Mo    0.00000   -0.03689    0.33865
 68 Mo   -0.00000    0.06084    0.31454
 69 O    -0.02350   -0.01491   -0.09358
 70 O     0.02350   -0.01491   -0.09358
 71 O     0.00000   -0.06323   -0.25876
 72 O    -0.00000    0.03584    0.07684
 73 N     0.00000   -0.07578   -0.26135
 74 O     0.00000   -0.06189    0.27734
 75 N    -0.00000    0.32231    0.14593

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O                      
                  NO               
          O       N Mo             
           Mo   O  Mo  O           
        O   O                      
         Mo   O     OO             
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.755486   26.944508    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.414475   25.768964    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.782265   24.828959    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.318571   24.800383    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:20:17  -2.59   +inf  -638.717838    3      1      
iter:   2  16:22:25  -3.28  -3.24  -638.719381    3      1      
iter:   3  16:24:32  -3.60  -2.97  -638.750748    3      1      
iter:   4  16:26:39  -3.87  -2.85  -638.705895    3      1      
iter:   5  16:28:47  -3.85  -3.24  -638.701497    3      1      
iter:   6  16:30:55  -4.44  -3.75  -638.703663    3      1      
iter:   7  16:33:03  -4.27  -3.97  -638.701907    3      1      
iter:   8  16:35:10  -4.61  -3.97  -638.702298    2      1      
iter:   9  16:37:18  -4.91  -4.04  -638.706530    3      1      
iter:  10  16:39:26  -5.15  -3.55  -638.701341    3      1      
iter:  11  16:41:34  -5.48  -3.73  -638.702909    2      1      
iter:  12  16:43:42  -5.67  -4.35  -638.703093    2      1      
iter:  13  16:45:48  -5.70  -4.36  -638.702626    2      1      
iter:  14  16:47:56  -6.08  -4.53  -638.702686    2      1      
iter:  15  16:50:06  -6.23  -4.69  -638.702435    2      1      
iter:  16  16:52:14  -6.74  -4.48  -638.703097    2      1      
iter:  17  16:54:22  -6.68  -4.40  -638.702824    2      1      
iter:  18  16:56:31  -7.15  -4.62  -638.702809    2      1      
iter:  19  16:58:38  -7.21  -4.98  -638.702797    2      1      
iter:  20  17:00:41  -7.46  -5.01  -638.702721    2      1      

Converged after 20 iterations.

Dipole moment: (-59.249521, -45.100196, -1.077169) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +210.308149
Potential:     -418.729068
External:        +0.000000
XC:            -443.102210
Entropy (-ST):   -1.286178
Local:          +13.463498
--------------------------
Free energy:   -639.345810
Extrapolated:  -638.702721

Fermi level: -5.89378

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.76396    0.04766
  0   322     -5.74679    0.04154
  0   323     -5.70646    0.02959
  0   324     -5.70333    0.02880

  1   321     -6.00665    0.33582
  1   322     -5.98787    0.31968
  1   323     -5.95879    0.29201
  1   324     -5.93319    0.26545



Forces in eV/Ang:
  0 O    -0.00000    0.00753    0.80669
  1 Mo    0.00000   -0.02363   -3.09355
  2 Mo    0.00000   -0.00327    2.34433
  3 O     2.46473    0.00057   -0.42181
  4 O    -2.46473    0.00057   -0.42181
  5 O     0.00000   -0.01437    2.34317
  6 O    -0.00000    0.00262   -3.02536
  7 Mo    0.00000   -0.16929   -0.17426
  8 Mo   -0.00000    0.05769   -0.19888
  9 O     2.62493    0.02169   -0.24470
 10 O    -2.62493    0.02169   -0.24470
 11 O     0.00000   -0.02699    2.22190
 12 O    -0.00000    0.02181    0.04938
 13 Mo    0.00000   -0.09896    0.02823
 14 Mo   -0.00000    0.02294    0.00478
 15 O    -0.00497   -0.00531    0.00560
 16 O     0.00497   -0.00531    0.00560
 17 O     0.00000   -0.16079    0.24787
 18 O     0.00000    0.00192   -0.04172
 19 Mo    0.00000   -0.00773    0.30116
 20 Mo   -0.00000    0.04941   -1.05967
 21 O    -0.10734    0.14763    0.16949
 22 O     0.10734    0.14763    0.16949
 23 O     0.00000   -0.00351   -0.31961
 24 O     0.00000   -0.00185    0.80241
 25 Mo    0.00000   -0.01029   -3.12976
 26 Mo    0.00000   -0.00186    2.35726
 27 O     2.46885   -0.00018   -0.42318
 28 O    -2.46885   -0.00018   -0.42318
 29 O    -0.00000    0.00738    2.32675
 30 O     0.00000   -0.01837   -3.00982
 31 Mo   -0.00000    0.26226   -0.09137
 32 Mo    0.00000   -0.01283   -0.01438
 33 O     2.61254   -0.02757   -0.26476
 34 O    -2.61254   -0.02757   -0.26476
 35 O    -0.00000    0.03458    2.21651
 36 O     0.00000   -0.02333    0.07063
 37 Mo    0.00000   -0.00086   -0.02598
 38 Mo    0.00000   -0.00825    0.01042
 39 O     0.00222   -0.00755    0.00994
 40 O    -0.00222   -0.00755    0.00994
 41 O     0.00000   -0.01973    0.55098
 42 O     0.00000   -0.00572   -0.05442
 43 Mo    0.00000   -0.00522    0.21283
 44 Mo    0.00000   -0.49110   -0.34972
 45 O     0.02810   -0.03578   -0.12185
 46 O    -0.02810   -0.03578   -0.12185
 47 O    -0.00000    0.05357   -0.13267
 48 O     0.00000   -0.00283    0.79312
 49 Mo   -0.00000    0.01987   -3.11686
 50 Mo   -0.00000    0.00459    2.33794
 51 O     2.46443    0.00003   -0.42459
 52 O    -2.46443    0.00003   -0.42459
 53 O    -0.00000    0.02313    2.33862
 54 O    -0.00000    0.00577   -3.00388
 55 Mo    0.00000   -0.03284    0.12564
 56 Mo    0.00000   -0.02308   -0.06567
 57 O     2.60229    0.02857   -0.27173
 58 O    -2.60229    0.02857   -0.27173
 59 O     0.00000   -0.06401    2.45535
 60 O     0.00000   -0.01234    0.03926
 61 Mo   -0.00000    0.11162   -0.02466
 62 Mo    0.00000   -0.00946   -0.01604
 63 O     0.00312    0.00013    0.00774
 64 O    -0.00312    0.00013    0.00774
 65 O    -0.00000    0.10738   -0.09801
 66 O    -0.00000    0.01098   -0.01179
 67 Mo    0.00000   -0.03770    0.33435
 68 Mo   -0.00000    0.06175    0.30919
 69 O    -0.02299   -0.01256   -0.10079
 70 O     0.02299   -0.01256   -0.10079
 71 O     0.00000   -0.06324   -0.25627
 72 O    -0.00000    0.04333    0.08083
 73 N     0.00000   -0.02562   -0.28189
 74 O     0.00000   -0.06313    0.30593
 75 N    -0.00000    0.30208    0.24428

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O                      
                  NO               
          O       N Mo             
           Mo   O  Mo  O           
        O   O                      
         Mo   O     OO             
       Mo O      MoO               
            Oo O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.775031   26.955131    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.419581   25.783122    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.778335   24.824214    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.309607   24.803918    ( 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  17:09:09  -2.60   +inf  -638.715464    3      1      
iter:   2  17:11:16  -3.27  -3.19  -638.731857    3      1      
iter:   3  17:13:24  -3.57  -2.78  -638.747598    3      1      
iter:   4  17:15:32  -3.85  -2.84  -638.701319    3      1      
iter:   5  17:17:41  -3.84  -3.32  -638.694654    3      1      
iter:   6  17:19:49  -4.49  -3.71  -638.697369    3      1      
iter:   7  17:21:56  -4.32  -3.95  -638.695370    3      1      
iter:   8  17:24:05  -4.57  -3.94  -638.695789    2      1      
iter:   9  17:26:12  -4.93  -4.01  -638.701134    3      1      
iter:  10  17:28:19  -5.17  -3.48  -638.695121    3      1      
iter:  11  17:30:27  -5.48  -3.78  -638.696358    2      1      
iter:  12  17:32:35  -5.73  -4.23  -638.696449    2      1      
iter:  13  17:34:43  -5.81  -4.49  -638.696206    2      1      
iter:  14  17:36:51  -5.92  -4.58  -638.696255    2      1      
iter:  15  17:38:59  -6.32  -4.80  -638.696095    2      1      
iter:  16  17:41:06  -6.71  -4.64  -638.696595    2      1      
iter:  17  17:43:13  -6.69  -4.40  -638.696632    2      1      
iter:  18  17:45:21  -7.08  -4.37  -638.696386    2      1      
iter:  19  17:47:25  -7.38  -4.90  -638.696340    2      1      
iter:  20  17:49:28  -7.69  -5.09  -638.696301    2      1      

Converged after 20 iterations.

Dipole moment: (-59.249522, -45.103538, -1.077929) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +210.272296
Potential:     -418.716849
External:        +0.000000
XC:            -443.070601
Entropy (-ST):   -1.286346
Local:          +13.462027
--------------------------
Free energy:   -639.339474
Extrapolated:  -638.696301

Fermi level: -5.89451

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.76465    0.04764
  0   322     -5.74716    0.04142
  0   323     -5.70715    0.02958
  0   324     -5.70422    0.02884

  1   321     -6.00730    0.33576
  1   322     -5.98855    0.31963
  1   323     -5.95972    0.29221
  1   324     -5.93413    0.26567



Forces in eV/Ang:
  0 O    -0.00000    0.00750    0.80686
  1 Mo    0.00000   -0.02354   -3.09362
  2 Mo    0.00000   -0.00327    2.34440
  3 O     2.46472    0.00058   -0.42176
  4 O    -2.46472    0.00058   -0.42176
  5 O     0.00000   -0.01439    2.34339
  6 O    -0.00000    0.00260   -3.02524
  7 Mo    0.00000   -0.16926   -0.17418
  8 Mo   -0.00000    0.05761   -0.19953
  9 O     2.62486    0.02176   -0.24467
 10 O    -2.62486    0.02176   -0.24467
 11 O     0.00000   -0.02695    2.22187
 12 O    -0.00000    0.02226    0.05041
 13 Mo    0.00000   -0.09848    0.02825
 14 Mo   -0.00000    0.02287    0.00503
 15 O    -0.00501   -0.00536    0.00553
 16 O     0.00501   -0.00536    0.00553
 17 O     0.00000   -0.16384    0.25133
 18 O     0.00000    0.00161   -0.04198
 19 Mo    0.00000   -0.00720    0.29753
 20 Mo   -0.00000    0.05092   -1.07863
 21 O    -0.10613    0.14826    0.17154
 22 O     0.10613    0.14826    0.17154
 23 O     0.00000   -0.00236   -0.31861
 24 O     0.00000   -0.00182    0.80255
 25 Mo    0.00000   -0.01023   -3.12973
 26 Mo    0.00000   -0.00189    2.35730
 27 O     2.46882   -0.00018   -0.42312
 28 O    -2.46882   -0.00018   -0.42312
 29 O    -0.00000    0.00740    2.32698
 30 O     0.00000   -0.01834   -3.00965
 31 Mo   -0.00000    0.26228   -0.09132
 32 Mo    0.00000   -0.01271   -0.01498
 33 O     2.61252   -0.02760   -0.26472
 34 O    -2.61252   -0.02760   -0.26472
 35 O    -0.00000    0.03457    2.21672
 36 O     0.00000   -0.02343    0.07144
 37 Mo    0.00000   -0.00210   -0.02763
 38 Mo    0.00000   -0.00821    0.00907
 39 O     0.00189   -0.00738    0.00993
 40 O    -0.00189   -0.00738    0.00993
 41 O     0.00000   -0.01576    0.55007
 42 O     0.00000   -0.00636   -0.05283
 43 Mo    0.00000   -0.00569    0.21292
 44 Mo    0.00000   -0.51160   -0.32942
 45 O     0.02537   -0.03242   -0.12246
 46 O    -0.02537   -0.03242   -0.12246
 47 O    -0.00000    0.05177   -0.13206
 48 O     0.00000   -0.00282    0.79335
 49 Mo   -0.00000    0.01969   -3.11691
 50 Mo   -0.00000    0.00459    2.33802
 51 O     2.46441    0.00003   -0.42453
 52 O    -2.46441    0.00003   -0.42453
 53 O    -0.00000    0.02315    2.33872
 54 O    -0.00000    0.00577   -3.00380
 55 Mo    0.00000   -0.03288    0.12564
 56 Mo    0.00000   -0.02314   -0.06567
 57 O     2.60229    0.02856   -0.27169
 58 O    -2.60229    0.02856   -0.27169
 59 O     0.00000   -0.06402    2.45522
 60 O     0.00000   -0.01250    0.03920
 61 Mo   -0.00000    0.10999   -0.02486
 62 Mo    0.00000   -0.00929   -0.01558
 63 O     0.00293   -0.00005    0.00779
 64 O    -0.00293   -0.00005    0.00779
 65 O    -0.00000    0.10855   -0.09773
 66 O    -0.00000    0.01117   -0.01255
 67 Mo    0.00000   -0.03881    0.33060
 68 Mo   -0.00000    0.06295    0.30525
 69 O    -0.02441   -0.01175   -0.10504
 70 O     0.02441   -0.01175   -0.10504
 71 O     0.00000   -0.06315   -0.25452
 72 O    -0.00000    0.01943    0.05684
 73 N     0.00000   -0.03157   -0.19873
 74 O     0.00000   -0.06413    0.32679
 75 N    -0.00000    0.36517    0.24489

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O                      
                  NO               
          O       N Mo             
           Mo   O  Mo  O           
        O   O                      
         Mo   O     OO             
       Mo O      MoO               
            Oo O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.793450   26.963664    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.425910   25.794947    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.776404   24.820927    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.304877   24.807764    ( 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  18:00:37  -2.73   +inf  -638.703628    3      1      
iter:   2  18:02:45  -3.44  -3.27  -638.704321    3      1      
iter:   3  18:04:52  -3.80  -3.13  -638.698364    3      1      
iter:   4  18:07:00  -3.82  -3.47  -638.697199    3      1      
iter:   5  18:09:08  -4.19  -2.99  -638.693523    3      1      
iter:   6  18:11:15  -4.70  -3.81  -638.693401    3      1      
iter:   7  18:13:23  -4.63  -4.06  -638.692115    2      1      
iter:   8  18:15:31  -4.75  -3.94  -638.692912    2      1      
iter:   9  18:17:39  -5.16  -4.20  -638.693171    3      1      
iter:  10  18:19:46  -5.48  -4.04  -638.691886    3      1      
iter:  11  18:21:54  -5.76  -3.85  -638.693054    2      1      
iter:  12  18:24:01  -5.90  -4.50  -638.692905    2      1      
iter:  13  18:26:08  -6.01  -4.69  -638.692695    2      1      
iter:  14  18:28:16  -6.08  -4.60  -638.692846    2      1      
iter:  15  18:30:24  -6.50  -4.78  -638.692643    2      1      
iter:  16  18:32:31  -6.83  -4.65  -638.692832    2      1      
iter:  17  18:34:38  -6.98  -4.83  -638.692946    2      1      
iter:  18  18:36:46  -7.38  -4.86  -638.692828    2      1      
iter:  19  18:38:53  -7.41  -5.12  -638.692926    2      1      

Converged after 19 iterations.

Dipole moment: (-59.249511, -45.106686, -1.078620) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +210.284980
Potential:     -418.738833
External:        +0.000000
XC:            -443.056795
Entropy (-ST):   -1.286599
Local:          +13.461022
--------------------------
Free energy:   -639.336226
Extrapolated:  -638.692926

Fermi level: -5.89518

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.76524    0.04762
  0   322     -5.74761    0.04135
  0   323     -5.70788    0.02960
  0   324     -5.70497    0.02886

  1   321     -6.00793    0.33573
  1   322     -5.98914    0.31957
  1   323     -5.96054    0.29237
  1   324     -5.93504    0.26594



Forces in eV/Ang:
  0 O    -0.00000    0.00747    0.80699
  1 Mo    0.00000   -0.02348   -3.09364
  2 Mo    0.00000   -0.00330    2.34453
  3 O     2.46446    0.00058   -0.42178
  4 O    -2.46446    0.00058   -0.42178
  5 O     0.00000   -0.01442    2.34337
  6 O    -0.00000    0.00257   -3.02544
  7 Mo    0.00000   -0.16927   -0.17457
  8 Mo   -0.00000    0.05754   -0.20024
  9 O     2.62471    0.02181   -0.24480
 10 O    -2.62471    0.02181   -0.24480
 11 O     0.00000   -0.02693    2.22138
 12 O    -0.00000    0.02263    0.05079
 13 Mo    0.00000   -0.09835    0.02815
 14 Mo   -0.00000    0.02279    0.00526
 15 O    -0.00505   -0.00532    0.00534
 16 O     0.00505   -0.00532    0.00534
 17 O     0.00000   -0.16592    0.25368
 18 O     0.00000    0.00136   -0.04206
 19 Mo    0.00000   -0.00708    0.29392
 20 Mo   -0.00000    0.05354   -1.09315
 21 O    -0.10480    0.14864    0.17250
 22 O     0.10480    0.14864    0.17250
 23 O     0.00000   -0.00195   -0.31783
 24 O     0.00000   -0.00180    0.80266
 25 Mo    0.00000   -0.01019   -3.12969
 26 Mo    0.00000   -0.00189    2.35742
 27 O     2.46857   -0.00019   -0.42312
 28 O    -2.46857   -0.00019   -0.42312
 29 O    -0.00000    0.00742    2.32696
 30 O     0.00000   -0.01828   -3.00980
 31 Mo   -0.00000    0.26229   -0.09169
 32 Mo    0.00000   -0.01263   -0.01568
 33 O     2.61242   -0.02764   -0.26481
 34 O    -2.61242   -0.02764   -0.26481
 35 O    -0.00000    0.03457    2.21629
 36 O     0.00000   -0.02351    0.07179
 37 Mo    0.00000   -0.00302   -0.02894
 38 Mo    0.00000   -0.00821    0.00811
 39 O     0.00169   -0.00731    0.00979
 40 O    -0.00169   -0.00731    0.00979
 41 O     0.00000   -0.01315    0.54960
 42 O     0.00000   -0.00676   -0.05177
 43 Mo    0.00000   -0.00588    0.21145
 44 Mo    0.00000   -0.52876   -0.31234
 45 O     0.02167   -0.02949   -0.12088
 46 O    -0.02167   -0.02949   -0.12088
 47 O    -0.00000    0.05043   -0.13201
 48 O     0.00000   -0.00281    0.79354
 49 Mo   -0.00000    0.01957   -3.11693
 50 Mo   -0.00000    0.00461    2.33817
 51 O     2.46415    0.00006   -0.42454
 52 O    -2.46415    0.00006   -0.42454
 53 O    -0.00000    0.02317    2.33858
 54 O    -0.00000    0.00575   -3.00402
 55 Mo    0.00000   -0.03288    0.12521
 56 Mo    0.00000   -0.02317   -0.06595
 57 O     2.60223    0.02856   -0.27179
 58 O    -2.60223    0.02856   -0.27179
 59 O     0.00000   -0.06403    2.45455
 60 O     0.00000   -0.01265    0.03889
 61 Mo   -0.00000    0.10906   -0.02514
 62 Mo    0.00000   -0.00911   -0.01519
 63 O     0.00297   -0.00017    0.00770
 64 O    -0.00297   -0.00017    0.00770
 65 O    -0.00000    0.10949   -0.09813
 66 O    -0.00000    0.01134   -0.01290
 67 Mo    0.00000   -0.03895    0.32650
 68 Mo   -0.00000    0.06372    0.30101
 69 O    -0.02400   -0.01113   -0.10898
 70 O     0.02400   -0.01113   -0.10898
 71 O     0.00000   -0.06295   -0.25368
 72 O    -0.00000    0.01110    0.00317
 73 N     0.00000   -0.03665   -0.12177
 74 O     0.00000   -0.06974    0.33625
 75 N    -0.00000    0.39325    0.17978

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O                      
                  NO               
          O       N Mo             
           Mo   O  Mo  O           
        O   O                      
         Mo   O     OO             
       Mo O      MoO               
            Oo O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.811724   26.973059    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.432554   25.807475    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.774207   24.819976    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.302458   24.812768    ( 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  18:56:33  -2.74   +inf  -638.701237    3      1      
iter:   2  18:58:41  -3.43  -3.20  -638.730753    3      1      
iter:   3  19:00:48  -3.77  -2.89  -638.703114    2      1      
iter:   4  19:02:55  -3.94  -2.93  -638.709860    3      1      
iter:   5  19:05:03  -4.07  -3.08  -638.688261    3      1      
iter:   6  19:07:10  -4.80  -3.72  -638.690343    3      1      
iter:   7  19:09:17  -4.64  -4.13  -638.689131    3      1      
iter:   8  19:11:25  -4.90  -4.06  -638.690193    2      1      
iter:   9  19:13:33  -5.29  -4.11  -638.688694    2      1      
iter:  10  19:15:40  -5.54  -3.83  -638.690451    2      1      
iter:  11  19:17:47  -5.75  -4.17  -638.688952    3      1      
iter:  12  19:19:55  -5.87  -3.88  -638.689969    2      1      
iter:  13  19:22:03  -6.11  -4.58  -638.689627    2      1      
iter:  14  19:24:10  -6.08  -4.62  -638.689719    2      1      
iter:  15  19:26:22  -6.72  -4.85  -638.689662    2      1      
iter:  16  19:28:28  -6.94  -4.69  -638.689930    2      1      
iter:  17  19:30:36  -7.11  -4.81  -638.689933    2      1      
iter:  18  19:32:44  -7.35  -4.84  -638.689554    2      1      
iter:  19  19:34:51  -7.38  -4.53  -638.689842    2      1      
iter:  20  19:36:59  -7.61  -5.20  -638.689824    2      1      

Converged after 20 iterations.

Dipole moment: (-59.249541, -45.109237, -1.081597) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +210.206093
Potential:     -418.683175
External:        +0.000000
XC:            -443.030556
Entropy (-ST):   -1.287408
Local:          +13.461519
--------------------------
Free energy:   -639.333528
Extrapolated:  -638.689824

Fermi level: -5.89802

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.76817    0.04765
  0   322     -5.75046    0.04135
  0   323     -5.71039    0.02951
  0   324     -5.70787    0.02888

  1   321     -6.01082    0.33577
  1   322     -5.99207    0.31965
  1   323     -5.96339    0.29237
  1   324     -5.93807    0.26614



Forces in eV/Ang:
  0 O    -0.00000    0.00746    0.80711
  1 Mo    0.00000   -0.02343   -3.09408
  2 Mo    0.00000   -0.00328    2.34425
  3 O     2.46474    0.00059   -0.42182
  4 O    -2.46474    0.00059   -0.42182
  5 O     0.00000   -0.01444    2.34354
  6 O    -0.00000    0.00257   -3.02549
  7 Mo    0.00000   -0.16923   -0.17429
  8 Mo   -0.00000    0.05753   -0.20054
  9 O     2.62485    0.02184   -0.24481
 10 O    -2.62485    0.02184   -0.24481
 11 O     0.00000   -0.02691    2.22136
 12 O    -0.00000    0.02289    0.05133
 13 Mo    0.00000   -0.09837    0.02854
 14 Mo   -0.00000    0.02284    0.00529
 15 O    -0.00501   -0.00538    0.00513
 16 O     0.00501   -0.00538    0.00513
 17 O     0.00000   -0.16762    0.25605
 18 O     0.00000    0.00145   -0.04213
 19 Mo    0.00000   -0.00681    0.29390
 20 Mo   -0.00000    0.05687   -1.10244
 21 O    -0.10460    0.14874    0.17393
 22 O     0.10460    0.14874    0.17393
 23 O     0.00000   -0.00176   -0.31753
 24 O     0.00000   -0.00179    0.80276
 25 Mo    0.00000   -0.01013   -3.13008
 26 Mo    0.00000   -0.00190    2.35711
 27 O     2.46884   -0.00018   -0.42317
 28 O    -2.46884   -0.00018   -0.42317
 29 O    -0.00000    0.00743    2.32714
 30 O     0.00000   -0.01827   -3.00987
 31 Mo   -0.00000    0.26229   -0.09139
 32 Mo    0.00000   -0.01262   -0.01600
 33 O     2.61260   -0.02762   -0.26483
 34 O    -2.61260   -0.02762   -0.26483
 35 O    -0.00000    0.03454    2.21636
 36 O     0.00000   -0.02369    0.07237
 37 Mo    0.00000   -0.00357   -0.02958
 38 Mo    0.00000   -0.00811    0.00784
 39 O     0.00163   -0.00721    0.00963
 40 O    -0.00163   -0.00721    0.00963
 41 O     0.00000   -0.01166    0.55003
 42 O     0.00000   -0.00704   -0.05166
 43 Mo    0.00000   -0.00562    0.21256
 44 Mo    0.00000   -0.53932   -0.27830
 45 O     0.01795   -0.02715   -0.11663
 46 O    -0.01795   -0.02715   -0.11663
 47 O    -0.00000    0.04984   -0.13170
 48 O     0.00000   -0.00281    0.79370
 49 Mo   -0.00000    0.01947   -3.11735
 50 Mo   -0.00000    0.00460    2.33789
 51 O     2.46443    0.00003   -0.42459
 52 O    -2.46443    0.00003   -0.42459
 53 O    -0.00000    0.02317    2.33867
 54 O    -0.00000    0.00577   -3.00410
 55 Mo    0.00000   -0.03293    0.12548
 56 Mo    0.00000   -0.02319   -0.06600
 57 O     2.60238    0.02854   -0.27180
 58 O    -2.60238    0.02854   -0.27180
 59 O     0.00000   -0.06402    2.45456
 60 O     0.00000   -0.01276    0.03895
 61 Mo   -0.00000    0.10852   -0.02488
 62 Mo    0.00000   -0.00918   -0.01486
 63 O     0.00284   -0.00024    0.00754
 64 O    -0.00284   -0.00024    0.00754
 65 O    -0.00000    0.10998   -0.09820
 66 O    -0.00000    0.01143   -0.01360
 67 Mo    0.00000   -0.03985    0.32649
 68 Mo   -0.00000    0.06376    0.30020
 69 O    -0.02543   -0.01192   -0.10856
 70 O     0.02543   -0.01192   -0.10856
 71 O     0.00000   -0.06292   -0.25272
 72 O    -0.00000    0.02094    0.00969
 73 N     0.00000   -0.02324   -0.10976
 74 O     0.00000   -0.06792    0.32760
 75 N    -0.00000    0.39454    0.11278

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O                      
                  NO               
          O       N Mo             
           Mo   O  Mo  O           
        O   O                      
         Mo   O     OO             
       Mo O      MoO               
            Oo O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.829923   26.981811    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.439333   25.818896    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.772220   24.818968    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.300317   24.816987    ( 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  19:54:54  -2.78   +inf  -638.710117    3      1      
iter:   2  19:57:02  -3.40  -3.14  -638.753124    3      1      
iter:   3  19:59:10  -3.66  -2.65  -638.739546    3      1      
iter:   4  20:01:18  -3.99  -2.84  -638.694808    3      1      
iter:   5  20:03:26  -4.09  -3.45  -638.685873    3      1      
iter:   6  20:05:34  -4.82  -3.74  -638.688306    3      1      
iter:   7  20:07:42  -4.71  -4.09  -638.686767    3      1      
iter:   8  20:09:51  -4.89  -3.98  -638.687532    2      1      
iter:   9  20:11:59  -5.28  -4.21  -638.687238    2      1      
iter:  10  20:14:07  -5.49  -4.19  -638.688818    2      1      
iter:  11  20:16:15  -5.86  -4.03  -638.687383    3      1      
iter:  12  20:18:23  -6.16  -4.29  -638.687673    2      1      
iter:  13  20:20:31  -6.34  -4.59  -638.687614    2      1      
iter:  14  20:22:39  -6.27  -4.76  -638.687601    2      1      
iter:  15  20:24:48  -6.73  -4.80  -638.687783    2      1      
iter:  16  20:26:57  -7.09  -4.94  -638.687699    2      1      
iter:  17  20:29:05  -7.28  -5.09  -638.687891    2      1      
iter:  18  20:31:13  -7.32  -4.74  -638.687641    2      1      
iter:  19  20:33:18  -7.41  -4.92  -638.687772    2      1      

Converged after 19 iterations.

Dipole moment: (-59.249563, -45.111568, -1.084383) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +210.109160
Potential:     -418.614723
External:        +0.000000
XC:            -442.999839
Entropy (-ST):   -1.287993
Local:          +13.461626
--------------------------
Free energy:   -639.331769
Extrapolated:  -638.687772

Fermi level: -5.90072

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.77084    0.04764
  0   322     -5.75313    0.04134
  0   323     -5.71315    0.02953
  0   324     -5.71061    0.02889

  1   321     -6.01351    0.33576
  1   322     -5.99470    0.31959
  1   323     -5.96616    0.29244
  1   324     -5.94112    0.26651



Forces in eV/Ang:
  0 O    -0.00000    0.00743    0.80727
  1 Mo    0.00000   -0.02338   -3.09413
  2 Mo    0.00000   -0.00330    2.34450
  3 O     2.46463    0.00059   -0.42170
  4 O    -2.46463    0.00059   -0.42170
  5 O     0.00000   -0.01445    2.34375
  6 O    -0.00000    0.00255   -3.02508
  7 Mo    0.00000   -0.16920   -0.17404
  8 Mo   -0.00000    0.05747   -0.20074
  9 O     2.62465    0.02188   -0.24465
 10 O    -2.62465    0.02188   -0.24465
 11 O     0.00000   -0.02690    2.22139
 12 O    -0.00000    0.02314    0.05191
 13 Mo    0.00000   -0.09842    0.02823
 14 Mo   -0.00000    0.02280    0.00483
 15 O    -0.00510   -0.00535    0.00495
 16 O     0.00510   -0.00535    0.00495
 17 O     0.00000   -0.16926    0.25765
 18 O     0.00000    0.00128   -0.04240
 19 Mo    0.00000   -0.00704    0.29216
 20 Mo   -0.00000    0.06018   -1.11245
 21 O    -0.10347    0.14901    0.17449
 22 O     0.10347    0.14901    0.17449
 23 O     0.00000   -0.00170   -0.31747
 24 O     0.00000   -0.00178    0.80291
 25 Mo    0.00000   -0.01010   -3.13008
 26 Mo    0.00000   -0.00190    2.35735
 27 O     2.46874   -0.00019   -0.42305
 28 O    -2.46874   -0.00019   -0.42305
 29 O    -0.00000    0.00745    2.32736
 30 O     0.00000   -0.01823   -3.00944
 31 Mo   -0.00000    0.26225   -0.09114
 32 Mo    0.00000   -0.01259   -0.01623
 33 O     2.61244   -0.02765   -0.26464
 34 O    -2.61244   -0.02765   -0.26464
 35 O    -0.00000    0.03453    2.21628
 36 O     0.00000   -0.02382    0.07311
 37 Mo    0.00000   -0.00411   -0.03081
 38 Mo    0.00000   -0.00808    0.00691
 39 O     0.00149   -0.00719    0.00953
 40 O    -0.00149   -0.00719    0.00953
 41 O     0.00000   -0.01018    0.55051
 42 O     0.00000   -0.00734   -0.05127
 43 Mo    0.00000   -0.00550    0.21193
 44 Mo    0.00000   -0.54790   -0.25896
 45 O     0.01473   -0.02525   -0.11306
 46 O    -0.01473   -0.02525   -0.11306
 47 O    -0.00000    0.04907   -0.13200
 48 O     0.00000   -0.00281    0.79390
 49 Mo   -0.00000    0.01938   -3.11740
 50 Mo   -0.00000    0.00461    2.33814
 51 O     2.46432    0.00005   -0.42446
 52 O    -2.46432    0.00005   -0.42446
 53 O    -0.00000    0.02318    2.33880
 54 O    -0.00000    0.00577   -3.00371
 55 Mo    0.00000   -0.03293    0.12567
 56 Mo    0.00000   -0.02319   -0.06594
 57 O     2.60225    0.02855   -0.27161
 58 O    -2.60225    0.02855   -0.27161
 59 O     0.00000   -0.06401    2.45440
 60 O     0.00000   -0.01287    0.03914
 61 Mo   -0.00000    0.10805   -0.02532
 62 Mo    0.00000   -0.00910   -0.01492
 63 O     0.00284   -0.00030    0.00744
 64 O    -0.00284   -0.00030    0.00744
 65 O    -0.00000    0.11052   -0.09895
 66 O    -0.00000    0.01158   -0.01391
 67 Mo    0.00000   -0.04027    0.32451
 68 Mo   -0.00000    0.06374    0.29844
 69 O    -0.02595   -0.01225   -0.10878
 70 O     0.02595   -0.01225   -0.10878
 71 O     0.00000   -0.06261   -0.25235
 72 O     0.00000   -0.01769   -0.05613
 73 N     0.00000   -0.03041   -0.09369
 74 O     0.00000   -0.07022    0.31865
 75 N    -0.00000    0.38251    0.10923

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O                      
                  NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OOo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.847694   26.991284    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.447064   25.830239    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.770353   24.821236    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.301352   24.823373    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:50:48  -2.78   +inf  -638.703862    3      1      
iter:   2  20:52:55  -3.48  -3.24  -638.703412    3      1      
iter:   3  20:55:04  -3.71  -2.98  -638.750729    3      1      
iter:   4  20:57:12  -4.00  -2.78  -638.689884    3      1      
iter:   5  20:59:19  -4.16  -3.20  -638.683795    3      1      
iter:   6  21:01:27  -4.90  -3.68  -638.686168    3      1      
iter:   7  21:03:34  -4.79  -4.08  -638.684593    2      1      
iter:   8  21:05:41  -4.90  -3.95  -638.685425    2      1      
iter:   9  21:07:49  -5.21  -4.15  -638.688094    3      1      
iter:  10  21:09:57  -5.50  -3.74  -638.684115    3      1      
iter:  11  21:12:08  -5.66  -3.70  -638.686058    2      1      
iter:  12  21:14:15  -5.83  -4.19  -638.685786    2      1      
iter:  13  21:16:22  -6.15  -4.69  -638.685607    2      1      
iter:  14  21:18:30  -6.25  -4.72  -638.685536    2      1      
iter:  15  21:20:38  -6.58  -4.82  -638.685479    2      1      
iter:  16  21:22:47  -6.92  -4.70  -638.686141    2      1      
iter:  17  21:24:55  -7.01  -4.40  -638.685728    2      1      
iter:  18  21:27:03  -7.38  -4.72  -638.685757    2      1      
iter:  19  21:29:10  -7.57  -5.05  -638.685752    2      1      

Converged after 19 iterations.

Dipole moment: (-59.249589, -45.112700, -1.091127) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.896768
Potential:     -418.443077
External:        +0.000000
XC:            -442.960594
Entropy (-ST):   -1.289578
Local:          +13.465940
--------------------------
Free energy:   -639.330541
Extrapolated:  -638.685752

Fermi level: -5.90725

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.77735    0.04763
  0   322     -5.75997    0.04145
  0   323     -5.71972    0.02954
  0   324     -5.71710    0.02887

  1   321     -6.02023    0.33591
  1   322     -6.00128    0.31963
  1   323     -5.97271    0.29247
  1   324     -5.94825    0.26715



Forces in eV/Ang:
  0 O    -0.00000    0.00741    0.80735
  1 Mo    0.00000   -0.02336   -3.09465
  2 Mo    0.00000   -0.00331    2.34420
  3 O     2.46444    0.00058   -0.42183
  4 O    -2.46444    0.00058   -0.42183
  5 O     0.00000   -0.01447    2.34371
  6 O    -0.00000    0.00254   -3.02560
  7 Mo    0.00000   -0.16923   -0.17418
  8 Mo   -0.00000    0.05747   -0.20127
  9 O     2.62475    0.02188   -0.24455
 10 O    -2.62475    0.02188   -0.24455
 11 O     0.00000   -0.02691    2.22169
 12 O    -0.00000    0.02336    0.05274
 13 Mo    0.00000   -0.09881    0.02894
 14 Mo   -0.00000    0.02289    0.00504
 15 O    -0.00512   -0.00540    0.00518
 16 O     0.00512   -0.00540    0.00518
 17 O     0.00000   -0.17016    0.25935
 18 O     0.00000    0.00160   -0.04191
 19 Mo    0.00000   -0.00701    0.29265
 20 Mo   -0.00000    0.06403   -1.11772
 21 O    -0.10312    0.14906    0.17469
 22 O     0.10312    0.14906    0.17469
 23 O     0.00000   -0.00240   -0.31840
 24 O     0.00000   -0.00178    0.80298
 25 Mo    0.00000   -0.01008   -3.13059
 26 Mo    0.00000   -0.00189    2.35707
 27 O     2.46857   -0.00019   -0.42317
 28 O    -2.46857   -0.00019   -0.42317
 29 O    -0.00000    0.00746    2.32732
 30 O     0.00000   -0.01820   -3.00995
 31 Mo   -0.00000    0.26229   -0.09121
 32 Mo    0.00000   -0.01264   -0.01681
 33 O     2.61257   -0.02762   -0.26452
 34 O    -2.61257   -0.02762   -0.26452
 35 O    -0.00000    0.03451    2.21660
 36 O     0.00000   -0.02401    0.07412
 37 Mo    0.00000   -0.00477   -0.03090
 38 Mo    0.00000   -0.00806    0.00707
 39 O     0.00163   -0.00715    0.00995
 40 O    -0.00163   -0.00715    0.00995
 41 O     0.00000   -0.00971    0.55406
 42 O     0.00000   -0.00759   -0.05156
 43 Mo    0.00000   -0.00530    0.21167
 44 Mo    0.00000   -0.55656   -0.20899
 45 O     0.00962   -0.02261   -0.10518
 46 O    -0.00962   -0.02261   -0.10518
 47 O    -0.00000    0.04917   -0.13311
 48 O     0.00000   -0.00281    0.79401
 49 Mo   -0.00000    0.01936   -3.11792
 50 Mo   -0.00000    0.00462    2.33786
 51 O     2.46414    0.00005   -0.42458
 52 O    -2.46414    0.00005   -0.42458
 53 O    -0.00000    0.02318    2.33871
 54 O    -0.00000    0.00578   -3.00420
 55 Mo    0.00000   -0.03297    0.12551
 56 Mo    0.00000   -0.02316   -0.06640
 57 O     2.60234    0.02854   -0.27149
 58 O    -2.60234    0.02854   -0.27149
 59 O     0.00000   -0.06399    2.45469
 60 O     0.00000   -0.01302    0.03987
 61 Mo   -0.00000    0.10868   -0.02503
 62 Mo    0.00000   -0.00913   -0.01455
 63 O     0.00304   -0.00032    0.00782
 64 O    -0.00304   -0.00032    0.00782
 65 O    -0.00000    0.11060   -0.09929
 66 O    -0.00000    0.01157   -0.01394
 67 Mo    0.00000   -0.04091    0.32496
 68 Mo   -0.00000    0.06396    0.29888
 69 O    -0.02867   -0.01462   -0.10459
 70 O     0.02867   -0.01462   -0.10459
 71 O     0.00000   -0.06238   -0.25288
 72 O     0.00000   -0.04742   -0.17470
 73 N     0.00000   -0.01828    0.02230
 74 O     0.00000   -0.04535    0.28923
 75 N    -0.00000    0.36450    0.02493

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O                      
                  NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OOo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.863799   26.998489    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.455142   25.840701    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.770182   24.824215    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.305619   24.829008    ( 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  21:46:46  -2.88   +inf  -638.696759    3      1      
iter:   2  21:48:53  -3.59  -3.23  -638.699831    3      1      
iter:   3  21:51:02  -4.00  -3.07  -638.688763    3      1      
iter:   4  21:53:09  -4.16  -3.50  -638.695541    3      1      
iter:   5  21:55:18  -4.57  -3.28  -638.683855    3      1      
iter:   6  21:57:25  -5.02  -3.42  -638.686542    3      1      
iter:   7  21:59:34  -5.02  -4.11  -638.685339    2      1      
iter:   8  22:01:43  -4.90  -3.93  -638.686393    2      1      
iter:   9  22:03:52  -5.38  -4.30  -638.686038    2      1      
iter:  10  22:06:01  -5.69  -4.15  -638.685649    3      1      
iter:  11  22:08:09  -5.84  -4.14  -638.686301    2      1      
iter:  12  22:10:18  -6.35  -4.72  -638.686057    2      1      
iter:  13  22:12:26  -6.53  -4.60  -638.686167    2      1      
iter:  14  22:14:34  -6.60  -4.95  -638.686178    2      1      
iter:  15  22:16:43  -7.05  -5.00  -638.686095    2      1      
iter:  16  22:18:52  -7.13  -4.96  -638.686209    2      1      
iter:  17  22:21:01  -7.37  -5.14  -638.686206    2      1      
iter:  18  22:23:10  -7.97  -5.25  -638.686125    2      1      

Converged after 18 iterations.

Dipole moment: (-59.249624, -45.114970, -1.093977) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.827535
Potential:     -418.380501
External:        +0.000000
XC:            -442.955189
Entropy (-ST):   -1.291136
Local:          +13.467599
--------------------------
Free energy:   -639.331693
Extrapolated:  -638.686125

Fermi level: -5.90961

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.78011    0.04778
  0   322     -5.76277    0.04159
  0   323     -5.72159    0.02942
  0   324     -5.71942    0.02886

  1   321     -6.02265    0.33596
  1   322     -6.00386    0.31982
  1   323     -5.97473    0.29212
  1   324     -5.95094    0.26749



Forces in eV/Ang:
  0 O    -0.00000    0.00740    0.80715
  1 Mo    0.00000   -0.02336   -3.09400
  2 Mo    0.00000   -0.00330    2.34517
  3 O     2.46532    0.00059   -0.42147
  4 O    -2.46532    0.00059   -0.42147
  5 O     0.00000   -0.01448    2.34432
  6 O    -0.00000    0.00254   -3.02503
  7 Mo    0.00000   -0.16917   -0.17348
  8 Mo   -0.00000    0.05748   -0.20087
  9 O     2.62482    0.02186   -0.24430
 10 O    -2.62482    0.02186   -0.24430
 11 O     0.00000   -0.02695    2.22168
 12 O    -0.00000    0.02346    0.05299
 13 Mo    0.00000   -0.09932    0.02977
 14 Mo   -0.00000    0.02300    0.00517
 15 O    -0.00541   -0.00546    0.00534
 16 O     0.00541   -0.00546    0.00534
 17 O     0.00000   -0.17050    0.26047
 18 O     0.00000    0.00196   -0.04182
 19 Mo    0.00000   -0.00720    0.29382
 20 Mo   -0.00000    0.06846   -1.12078
 21 O    -0.10331    0.14874    0.17450
 22 O     0.10331    0.14874    0.17450
 23 O     0.00000   -0.00323   -0.31899
 24 O     0.00000   -0.00179    0.80278
 25 Mo    0.00000   -0.01004   -3.12993
 26 Mo    0.00000   -0.00188    2.35804
 27 O     2.46946   -0.00019   -0.42282
 28 O    -2.46946   -0.00019   -0.42282
 29 O    -0.00000    0.00746    2.32793
 30 O     0.00000   -0.01824   -3.00937
 31 Mo   -0.00000    0.26225   -0.09042
 32 Mo    0.00000   -0.01271   -0.01662
 33 O     2.61267   -0.02759   -0.26426
 34 O    -2.61267   -0.02759   -0.26426
 35 O    -0.00000    0.03447    2.21642
 36 O     0.00000   -0.02422    0.07463
 37 Mo    0.00000   -0.00459   -0.03037
 38 Mo    0.00000   -0.00808    0.00824
 39 O     0.00151   -0.00724    0.01007
 40 O    -0.00151   -0.00724    0.01007
 41 O     0.00000   -0.01081    0.55659
 42 O     0.00000   -0.00764   -0.05293
 43 Mo    0.00000   -0.00436    0.21126
 44 Mo    0.00000   -0.55548   -0.16444
 45 O     0.00585   -0.02143   -0.09768
 46 O    -0.00585   -0.02143   -0.09768
 47 O    -0.00000    0.04980   -0.13354
 48 O     0.00000   -0.00281    0.79380
 49 Mo   -0.00000    0.01934   -3.11727
 50 Mo   -0.00000    0.00462    2.33880
 51 O     2.46503    0.00003   -0.42422
 52 O    -2.46503    0.00003   -0.42422
 53 O    -0.00000    0.02319    2.33933
 54 O    -0.00000    0.00584   -3.00358
 55 Mo    0.00000   -0.03301    0.12621
 56 Mo    0.00000   -0.02312   -0.06620
 57 O     2.60240    0.02855   -0.27122
 58 O    -2.60240    0.02855   -0.27122
 59 O     0.00000   -0.06396    2.45467
 60 O     0.00000   -0.01315    0.04032
 61 Mo   -0.00000    0.10938   -0.02442
 62 Mo    0.00000   -0.00912   -0.01394
 63 O     0.00279   -0.00015    0.00782
 64 O    -0.00279   -0.00015    0.00782
 65 O    -0.00000    0.11044   -0.09994
 66 O    -0.00000    0.01167   -0.01454
 67 Mo    0.00000   -0.04156    0.32598
 68 Mo   -0.00000    0.06282    0.29896
 69 O    -0.02978   -0.01672   -0.10058
 70 O     0.02978   -0.01672   -0.10058
 71 O     0.00000   -0.06206   -0.25298
 72 O    -0.00000    0.01930   -0.11442
 73 N     0.00000    0.00245    0.00048
 74 O     0.00000   -0.01923    0.26604
 75 N    -0.00000    0.32247   -0.02248

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O                      
                  NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OOo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.879144   27.008409    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.462511   25.851996    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.769414   24.831073    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.311330   24.836124    ( 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  22:40:48  -2.79   +inf  -638.809831    4      1      
iter:   2  22:42:55  -2.72  -2.64  -640.866816    4      1      
iter:   3  22:45:05  -3.16  -1.89  -638.717384    4      1      
iter:   4  22:47:13  -3.54  -2.94  -638.715792    3      1      
iter:   5  22:49:20  -4.02  -3.10  -638.706793    3      1      
iter:   6  22:51:28  -4.15  -3.17  -638.688967    3      1      
iter:   7  22:53:36  -4.58  -3.74  -638.689371    3      1      
iter:   8  22:55:44  -4.93  -3.78  -638.686585    2      1      
iter:   9  22:57:51  -5.08  -3.75  -638.688619    2      1      
iter:  10  22:59:59  -5.23  -3.90  -638.686256    3      1      
iter:  11  23:02:07  -5.42  -4.02  -638.687541    3      1      
iter:  12  23:04:16  -5.61  -4.00  -638.685802    3      1      
iter:  13  23:06:24  -5.55  -4.01  -638.686855    2      1      
iter:  14  23:08:31  -6.00  -4.56  -638.686567    2      1      
iter:  15  23:10:39  -6.19  -4.58  -638.686899    2      1      
iter:  16  23:12:47  -6.36  -4.54  -638.686646    2      1      
iter:  17  23:14:55  -6.78  -4.79  -638.686550    2      1      
iter:  18  23:17:03  -6.88  -4.69  -638.686866    2      1      
iter:  19  23:19:10  -7.10  -4.72  -638.686721    2      1      
iter:  20  23:21:18  -7.38  -5.09  -638.686690    2      1      
iter:  21  23:23:24  -7.45  -5.14  -638.686681    2      1      

Converged after 21 iterations.

Dipole moment: (-59.249700, -45.115963, -1.101825) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.420263
Potential:     -418.047035
External:        +0.000000
XC:            -442.881067
Entropy (-ST):   -1.293158
Local:          +13.467737
--------------------------
Free energy:   -639.333260
Extrapolated:  -638.686681

Fermi level: -5.91725

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.78760    0.04772
  0   322     -5.77105    0.04181
  0   323     -5.72905    0.02937
  0   324     -5.72693    0.02883

  1   321     -6.03060    0.33621
  1   322     -6.01153    0.31985
  1   323     -5.98230    0.29205
  1   324     -5.95941    0.26838



Forces in eV/Ang:
  0 O    -0.00000    0.00739    0.80797
  1 Mo    0.00000   -0.02338   -3.09448
  2 Mo    0.00000   -0.00330    2.34461
  3 O     2.46489    0.00059   -0.42169
  4 O    -2.46489    0.00059   -0.42169
  5 O     0.00000   -0.01449    2.34371
  6 O    -0.00000    0.00255   -3.02533
  7 Mo    0.00000   -0.16910   -0.17356
  8 Mo   -0.00000    0.05753   -0.20114
  9 O     2.62482    0.02183   -0.24433
 10 O    -2.62482    0.02183   -0.24433
 11 O     0.00000   -0.02691    2.22200
 12 O    -0.00000    0.02352    0.05320
 13 Mo    0.00000   -0.10011    0.03031
 14 Mo   -0.00000    0.02337    0.00446
 15 O    -0.00535   -0.00558    0.00520
 16 O     0.00535   -0.00558    0.00520
 17 O     0.00000   -0.17061    0.26031
 18 O     0.00000    0.00239   -0.04149
 19 Mo    0.00000   -0.00810    0.29748
 20 Mo   -0.00000    0.07450   -1.11849
 21 O    -0.10365    0.14851    0.17466
 22 O     0.10365    0.14851    0.17466
 23 O     0.00000   -0.00456   -0.32030
 24 O     0.00000   -0.00180    0.80360
 25 Mo    0.00000   -0.01003   -3.13041
 26 Mo    0.00000   -0.00185    2.35749
 27 O     2.46904   -0.00019   -0.42304
 28 O    -2.46904   -0.00019   -0.42304
 29 O    -0.00000    0.00746    2.32738
 30 O     0.00000   -0.01817   -3.00976
 31 Mo   -0.00000    0.26217   -0.09034
 32 Mo    0.00000   -0.01286   -0.01712
 33 O     2.61269   -0.02750   -0.26428
 34 O    -2.61269   -0.02750   -0.26428
 35 O    -0.00000    0.03445    2.21645
 36 O     0.00000   -0.02452    0.07535
 37 Mo    0.00000   -0.00440   -0.03005
 38 Mo    0.00000   -0.00807    0.00886
 39 O     0.00188   -0.00723    0.01000
 40 O    -0.00188   -0.00723    0.01000
 41 O     0.00000   -0.01274    0.56195
 42 O     0.00000   -0.00774   -0.05450
 43 Mo    0.00000   -0.00243    0.21272
 44 Mo    0.00000   -0.55298   -0.08489
 45 O     0.00159   -0.02015   -0.08550
 46 O    -0.00159   -0.02015   -0.08550
 47 O    -0.00000    0.05037   -0.13523
 48 O     0.00000   -0.00281    0.79461
 49 Mo   -0.00000    0.01938   -3.11771
 50 Mo   -0.00000    0.00462    2.33822
 51 O     2.46460    0.00002   -0.42444
 52 O    -2.46460    0.00002   -0.42444
 53 O    -0.00000    0.02318    2.33872
 54 O    -0.00000    0.00580   -3.00386
 55 Mo    0.00000   -0.03303    0.12624
 56 Mo    0.00000   -0.02306   -0.06676
 57 O     2.60234    0.02851   -0.27124
 58 O    -2.60234    0.02851   -0.27124
 59 O     0.00000   -0.06401    2.45491
 60 O     0.00000   -0.01330    0.04096
 61 Mo   -0.00000    0.11100   -0.02423
 62 Mo    0.00000   -0.00946   -0.01425
 63 O     0.00298   -0.00007    0.00770
 64 O    -0.00298   -0.00007    0.00770
 65 O    -0.00000    0.10976   -0.10108
 66 O    -0.00000    0.01187   -0.01475
 67 Mo    0.00000   -0.04353    0.32925
 68 Mo   -0.00000    0.06208    0.30286
 69 O    -0.03292   -0.02043   -0.09117
 70 O     0.03292   -0.02043   -0.09117
 71 O     0.00000   -0.06069   -0.25375
 72 O    -0.00000    0.01246   -0.18316
 73 N    -0.00000    0.05303   -0.07108
 74 O     0.00000   -0.00009    0.21200
 75 N    -0.00000    0.31866   -0.00801

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O                      
                  NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OOo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.896523   27.015543    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.472484   25.860687    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.771024   24.835543    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.318954   24.843221    ( 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  23:37:59  -2.81   +inf  -638.743771    3      1      
iter:   2  23:40:07  -3.06  -2.85  -639.416636    3      1      
iter:   3  23:42:14  -3.40  -2.12  -638.716655    3      1      
iter:   4  23:44:21  -3.85  -3.00  -638.708694    3      1      
iter:   5  23:46:29  -4.19  -3.12  -638.695377    3      1      
iter:   6  23:48:37  -4.38  -3.38  -638.686405    3      1      
iter:   7  23:50:44  -4.66  -3.74  -638.686543    2      1      
iter:   8  23:52:51  -5.08  -4.02  -638.687743    3      1      
iter:   9  23:54:59  -4.99  -4.10  -638.688025    3      1      
iter:  10  23:57:07  -5.22  -4.07  -638.686953    2      1      
iter:  11  23:59:14  -5.46  -4.26  -638.687857    2      1      
iter:  12  00:01:21  -5.87  -4.22  -638.687682    2      1      
iter:  13  00:03:28  -6.21  -4.38  -638.687090    2      1      
iter:  14  00:05:37  -6.54  -4.44  -638.687351    2      1      
iter:  15  00:07:46  -6.63  -4.80  -638.687329    2      1      
iter:  16  00:09:52  -6.66  -4.89  -638.687228    2      1      
iter:  17  00:11:59  -7.00  -4.85  -638.687592    2      1      
iter:  18  00:14:07  -7.24  -4.53  -638.687378    2      1      
iter:  19  00:16:15  -7.46  -4.94  -638.687211    2      1      

Converged after 19 iterations.

Dipole moment: (-59.249751, -45.117498, -1.109040) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.257005
Potential:     -417.899977
External:        +0.000000
XC:            -442.865637
Entropy (-ST):   -1.295630
Local:          +13.469213
--------------------------
Free energy:   -639.335026
Extrapolated:  -638.687211

Fermi level: -5.92416

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.79464    0.04777
  0   322     -5.77862    0.04204
  0   323     -5.73573    0.02931
  0   324     -5.73372    0.02880

  1   321     -6.03784    0.33649
  1   322     -6.01868    0.32006
  1   323     -5.98910    0.29195
  1   324     -5.96698    0.26908



Forces in eV/Ang:
  0 O    -0.00000    0.00741    0.80790
  1 Mo    0.00000   -0.02341   -3.09505
  2 Mo    0.00000   -0.00330    2.34442
  3 O     2.46496    0.00058   -0.42171
  4 O    -2.46496    0.00058   -0.42171
  5 O     0.00000   -0.01450    2.34406
  6 O    -0.00000    0.00256   -3.02588
  7 Mo    0.00000   -0.16908   -0.17349
  8 Mo   -0.00000    0.05753   -0.20142
  9 O     2.62518    0.02179   -0.24419
 10 O    -2.62518    0.02179   -0.24419
 11 O     0.00000   -0.02696    2.22255
 12 O    -0.00000    0.02353    0.05376
 13 Mo    0.00000   -0.10082    0.03201
 14 Mo   -0.00000    0.02350    0.00575
 15 O    -0.00530   -0.00553    0.00584
 16 O     0.00530   -0.00553    0.00584
 17 O     0.00000   -0.16989    0.26118
 18 O     0.00000    0.00290   -0.04046
 19 Mo    0.00000   -0.00890    0.29867
 20 Mo   -0.00000    0.07849   -1.11798
 21 O    -0.10374    0.14825    0.17358
 22 O     0.10374    0.14825    0.17358
 23 O     0.00000   -0.00600   -0.32235
 24 O     0.00000   -0.00182    0.80353
 25 Mo    0.00000   -0.01002   -3.13104
 26 Mo    0.00000   -0.00185    2.35732
 27 O     2.46914   -0.00018   -0.42307
 28 O    -2.46914   -0.00018   -0.42307
 29 O    -0.00000    0.00746    2.32771
 30 O     0.00000   -0.01816   -3.01036
 31 Mo   -0.00000    0.26215   -0.09019
 32 Mo    0.00000   -0.01296   -0.01747
 33 O     2.61312   -0.02746   -0.26415
 34 O    -2.61312   -0.02746   -0.26415
 35 O    -0.00000    0.03440    2.21666
 36 O     0.00000   -0.02469    0.07625
 37 Mo    0.00000   -0.00450   -0.02840
 38 Mo    0.00000   -0.00804    0.01122
 39 O     0.00228   -0.00742    0.01086
 40 O    -0.00228   -0.00742    0.01086
 41 O     0.00000   -0.01428    0.56740
 42 O     0.00000   -0.00770   -0.05580
 43 Mo    0.00000   -0.00131    0.21096
 44 Mo    0.00000   -0.55253   -0.03128
 45 O    -0.00502   -0.01893   -0.07383
 46 O     0.00502   -0.01893   -0.07383
 47 O    -0.00000    0.05223   -0.13747
 48 O     0.00000   -0.00283    0.79453
 49 Mo   -0.00000    0.01942   -3.11830
 50 Mo   -0.00000    0.00464    2.33801
 51 O     2.46471    0.00000   -0.42446
 52 O    -2.46471    0.00000   -0.42446
 53 O    -0.00000    0.02318    2.33910
 54 O    -0.00000    0.00580   -3.00436
 55 Mo    0.00000   -0.03306    0.12628
 56 Mo    0.00000   -0.02297   -0.06730
 57 O     2.60270    0.02854   -0.27108
 58 O    -2.60270    0.02854   -0.27108
 59 O     0.00000   -0.06393    2.45536
 60 O     0.00000   -0.01339    0.04206
 61 Mo   -0.00000    0.11257   -0.02294
 62 Mo    0.00000   -0.00959   -0.01280
 63 O     0.00339    0.00007    0.00852
 64 O    -0.00339    0.00007    0.00852
 65 O    -0.00000    0.10928   -0.10185
 66 O    -0.00000    0.01179   -0.01422
 67 Mo    0.00000   -0.04319    0.33075
 68 Mo   -0.00000    0.05920    0.30552
 69 O    -0.03531   -0.02352   -0.08517
 70 O     0.03531   -0.02352   -0.08517
 71 O     0.00000   -0.06120   -0.25630
 72 O     0.00000   -0.05823   -0.22659
 73 N    -0.00000    0.13648   -0.00108
 74 O    -0.00000    0.03248    0.19016
 75 N    -0.00000    0.29702   -0.05828

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O                      
                  NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OOo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        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    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.901932   27.018344    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.479157   25.865095    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.773338   24.839272    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.324794   24.846486    ( 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  00:31:13  -3.42   +inf  -638.755872    3      1      
iter:   2  00:33:20  -2.98  -2.76  -639.980782    3      1      
iter:   3  00:35:28  -3.54  -1.98  -638.740071    3      1      
iter:   4  00:37:34  -3.42  -2.66  -638.692245    3      1      
iter:   5  00:39:42  -4.15  -3.54  -638.689960    3      1      
iter:   6  00:41:50  -4.56  -3.88  -638.689332    3      1      
iter:   7  00:43:57  -4.63  -4.11  -638.688742    2      1      
iter:   8  00:46:04  -4.93  -4.27  -638.688260    2      1      
iter:   9  00:48:13  -5.25  -4.42  -638.688312    2      1      
iter:  10  00:50:21  -5.55  -4.48  -638.687557    2      1      
iter:  11  00:52:28  -5.88  -4.27  -638.688385    2      1      
iter:  12  00:54:36  -6.17  -4.42  -638.688055    2      1      
iter:  13  00:56:44  -6.43  -4.55  -638.688157    2      1      
iter:  14  00:58:52  -6.64  -4.71  -638.688062    2      1      
iter:  15  01:01:00  -6.86  -4.94  -638.688098    2      1      
iter:  16  01:03:08  -7.20  -4.93  -638.687757    2      1      
iter:  17  01:05:15  -7.35  -4.58  -638.687994    2      1      
iter:  18  01:07:23  -7.43  -5.12  -638.688060    2      1      

Converged after 18 iterations.

Dipole moment: (-59.249755, -45.119698, -1.106963) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.308250
Potential:     -417.921012
External:        +0.000000
XC:            -442.897789
Entropy (-ST):   -1.296825
Local:          +13.470903
--------------------------
Free energy:   -639.336473
Extrapolated:  -638.688060

Fermi level: -5.92226

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.79248    0.04767
  0   322     -5.77712    0.04217
  0   323     -5.73411    0.02938
  0   324     -5.73179    0.02879

  1   321     -6.03613    0.33664
  1   322     -6.01655    0.31985
  1   323     -5.98726    0.29200
  1   324     -5.96598    0.27004



Forces in eV/Ang:
  0 O    -0.00000    0.00741    0.80802
  1 Mo    0.00000   -0.02341   -3.09436
  2 Mo    0.00000   -0.00329    2.34503
  3 O     2.46451    0.00057   -0.42143
  4 O    -2.46451    0.00057   -0.42143
  5 O     0.00000   -0.01445    2.34382
  6 O    -0.00000    0.00259   -3.02589
  7 Mo    0.00000   -0.16908   -0.17431
  8 Mo   -0.00000    0.05756   -0.20207
  9 O     2.62469    0.02178   -0.24456
 10 O    -2.62469    0.02178   -0.24456
 11 O     0.00000   -0.02699    2.22201
 12 O    -0.00000    0.02364    0.05363
 13 Mo    0.00000   -0.10136    0.03130
 14 Mo   -0.00000    0.02358    0.00426
 15 O    -0.00541   -0.00547    0.00535
 16 O     0.00541   -0.00547    0.00535
 17 O     0.00000   -0.16945    0.25929
 18 O     0.00000    0.00324   -0.04103
 19 Mo    0.00000   -0.00936    0.29905
 20 Mo   -0.00000    0.08063   -1.11574
 21 O    -0.10356    0.14839    0.17251
 22 O     0.10356    0.14839    0.17251
 23 O     0.00000   -0.00678   -0.32135
 24 O     0.00000   -0.00183    0.80366
 25 Mo    0.00000   -0.01002   -3.13035
 26 Mo    0.00000   -0.00185    2.35793
 27 O     2.46871   -0.00017   -0.42279
 28 O    -2.46871   -0.00017   -0.42279
 29 O    -0.00000    0.00743    2.32747
 30 O     0.00000   -0.01813   -3.01043
 31 Mo   -0.00000    0.26217   -0.09097
 32 Mo    0.00000   -0.01303   -0.01825
 33 O     2.61258   -0.02742   -0.26449
 34 O    -2.61258   -0.02742   -0.26449
 35 O    -0.00000    0.03440    2.21584
 36 O     0.00000   -0.02484    0.07649
 37 Mo    0.00000   -0.00482   -0.02946
 38 Mo    0.00000   -0.00785    0.01016
 39 O     0.00248   -0.00752    0.01063
 40 O    -0.00248   -0.00752    0.01063
 41 O     0.00000   -0.01551    0.57082
 42 O     0.00000   -0.00772   -0.05644
 43 Mo    0.00000   -0.00023    0.20989
 44 Mo    0.00000   -0.53918    0.00670
 45 O    -0.00828   -0.01937   -0.06665
 46 O     0.00828   -0.01937   -0.06665
 47 O    -0.00000    0.05154   -0.13732
 48 O     0.00000   -0.00284    0.79465
 49 Mo   -0.00000    0.01946   -3.11761
 50 Mo   -0.00000    0.00465    2.33860
 51 O     2.46427   -0.00001   -0.42419
 52 O    -2.46427   -0.00001   -0.42419
 53 O    -0.00000    0.02315    2.33885
 54 O    -0.00000    0.00578   -3.00436
 55 Mo    0.00000   -0.03310    0.12553
 56 Mo    0.00000   -0.02296   -0.06814
 57 O     2.60216    0.02853   -0.27142
 58 O    -2.60216    0.02853   -0.27142
 59 O     0.00000   -0.06391    2.45476
 60 O     0.00000   -0.01348    0.04216
 61 Mo   -0.00000    0.11426   -0.02423
 62 Mo    0.00000   -0.00987   -0.01420
 63 O     0.00356    0.00011    0.00816
 64 O    -0.00356    0.00011    0.00816
 65 O    -0.00000    0.10933   -0.10389
 66 O    -0.00000    0.01177   -0.01442
 67 Mo    0.00000   -0.04400    0.33080
 68 Mo   -0.00000    0.05649    0.30946
 69 O    -0.03539   -0.02440   -0.08176
 70 O     0.03539   -0.02440   -0.08176
 71 O     0.00000   -0.05999   -0.25575
 72 O     0.00000   -0.00896   -0.12398
 73 N     0.00000   -0.00498   -0.11848
 74 O    -0.00000    0.06431    0.13440
 75 N    -0.00000    0.26827   -0.12077

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O                      
                  NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OOo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        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    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.905643   27.020334    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.485311   25.866664    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.778126   24.843491    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.331867   24.847760    ( 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  01:22:15  -3.49   +inf  -638.693859    3      1      
iter:   2  01:24:23  -4.18  -3.57  -638.693652    3      1      
iter:   3  01:26:31  -4.47  -2.99  -638.699110    3      1      
iter:   4  01:28:38  -4.75  -3.29  -638.691100    3      1      
iter:   5  01:30:46  -4.77  -3.73  -638.688461    3      1      
iter:   6  01:32:54  -4.73  -3.91  -638.689577    2      1      
iter:   7  01:35:02  -5.13  -4.21  -638.688879    2      1      
iter:   8  01:37:09  -5.44  -4.26  -638.689652    2      1      
iter:   9  01:39:17  -5.64  -4.36  -638.689378    2      1      
iter:  10  01:41:25  -5.96  -4.54  -638.689353    2      1      
iter:  11  01:43:33  -6.22  -4.31  -638.689299    2      1      
iter:  12  01:45:41  -6.56  -4.79  -638.689034    2      1      
iter:  13  01:47:47  -6.74  -4.76  -638.689255    2      1      
iter:  14  01:49:55  -7.09  -4.89  -638.689101    2      1      
iter:  15  01:52:03  -7.54  -4.92  -638.689333    2      1      

Converged after 15 iterations.

Dipole moment: (-59.249779, -45.121647, -1.107601) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.135080
Potential:     -417.769262
External:        +0.000000
XC:            -442.876426
Entropy (-ST):   -1.297899
Local:          +13.470224
--------------------------
Free energy:   -639.338282
Extrapolated:  -638.689333

Fermi level: -5.92319

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.79312    0.04757
  0   322     -5.77847    0.04232
  0   323     -5.73514    0.02941
  0   324     -5.73263    0.02877

  1   321     -6.03737    0.33690
  1   322     -6.01740    0.31979
  1   323     -5.98829    0.29211
  1   324     -5.96746    0.27062



Forces in eV/Ang:
  0 O    -0.00000    0.00743    0.80834
  1 Mo    0.00000   -0.02345   -3.09491
  2 Mo    0.00000   -0.00329    2.34425
  3 O     2.46393    0.00056   -0.42168
  4 O    -2.46393    0.00056   -0.42168
  5 O     0.00000   -0.01444    2.34339
  6 O    -0.00000    0.00258   -3.02622
  7 Mo    0.00000   -0.16911   -0.17462
  8 Mo   -0.00000    0.05763   -0.20289
  9 O     2.62469    0.02174   -0.24483
 10 O    -2.62469    0.02174   -0.24483
 11 O     0.00000   -0.02698    2.22207
 12 O    -0.00000    0.02357    0.05328
 13 Mo    0.00000   -0.10194    0.03148
 14 Mo   -0.00000    0.02371    0.00368
 15 O    -0.00514   -0.00546    0.00507
 16 O     0.00514   -0.00546    0.00507
 17 O     0.00000   -0.16831    0.25732
 18 O     0.00000    0.00348   -0.04101
 19 Mo    0.00000   -0.00963    0.30133
 20 Mo   -0.00000    0.08164   -1.10992
 21 O    -0.10357    0.14808    0.17178
 22 O     0.10357    0.14808    0.17178
 23 O     0.00000   -0.00765   -0.32172
 24 O     0.00000   -0.00185    0.80399
 25 Mo    0.00000   -0.01002   -3.13090
 26 Mo    0.00000   -0.00185    2.35714
 27 O     2.46815   -0.00017   -0.42306
 28 O    -2.46815   -0.00017   -0.42306
 29 O    -0.00000    0.00741    2.32712
 30 O     0.00000   -0.01810   -3.01083
 31 Mo   -0.00000    0.26218   -0.09126
 32 Mo    0.00000   -0.01311   -0.01899
 33 O     2.61254   -0.02738   -0.26478
 34 O    -2.61254   -0.02738   -0.26478
 35 O    -0.00000    0.03441    2.21565
 36 O     0.00000   -0.02497    0.07653
 37 Mo    0.00000   -0.00455   -0.02911
 38 Mo    0.00000   -0.00778    0.01015
 39 O     0.00303   -0.00758    0.01056
 40 O    -0.00303   -0.00758    0.01056
 41 O     0.00000   -0.01745    0.57361
 42 O     0.00000   -0.00775   -0.05766
 43 Mo    0.00000    0.00065    0.21043
 44 Mo    0.00000   -0.51351    0.04769
 45 O    -0.01092   -0.02070   -0.06042
 46 O     0.01092   -0.02070   -0.06042
 47 O    -0.00000    0.05174   -0.13808
 48 O     0.00000   -0.00286    0.79497
 49 Mo   -0.00000    0.01951   -3.11815
 50 Mo   -0.00000    0.00467    2.33781
 51 O     2.46372   -0.00001   -0.42446
 52 O    -2.46372   -0.00001   -0.42446
 53 O    -0.00000    0.02314    2.33846
 54 O    -0.00000    0.00577   -3.00465
 55 Mo    0.00000   -0.03309    0.12529
 56 Mo    0.00000   -0.02294   -0.06930
 57 O     2.60210    0.02853   -0.27169
 58 O    -2.60210    0.02853   -0.27169
 59 O     0.00000   -0.06391    2.45489
 60 O     0.00000   -0.01340    0.04239
 61 Mo   -0.00000    0.11594   -0.02443
 62 Mo    0.00000   -0.01019   -0.01481
 63 O     0.00396    0.00018    0.00805
 64 O    -0.00396    0.00018    0.00805
 65 O    -0.00000    0.10915   -0.10480
 66 O    -0.00000    0.01190   -0.01428
 67 Mo    0.00000   -0.04397    0.33412
 68 Mo   -0.00000    0.05215    0.31504
 69 O    -0.03506   -0.02538   -0.07912
 70 O     0.03506   -0.02538   -0.07912
 71 O     0.00000   -0.05943   -0.25702
 72 O    -0.00000    0.03349   -0.09988
 73 N     0.00000   -0.07189   -0.19745
 74 O    -0.00000    0.05830    0.05514
 75 N    -0.00000    0.28906   -0.10119

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O                      
                  NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OOo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        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    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.910535   27.019161    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.490309   25.866393    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.783913   24.842232    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.337697   24.846126    ( 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  02:20:40  -3.59   +inf  -638.701765    3      1      
iter:   2  02:22:47  -3.19  -2.87  -639.531507    3      1      
iter:   3  02:24:55  -3.52  -2.17  -638.693410    3      1      
iter:   4  02:27:03  -4.22  -3.53  -638.693917    3      1      
iter:   5  02:29:11  -4.73  -3.70  -638.692576    3      1      
iter:   6  02:31:19  -4.93  -4.06  -638.691344    2      1      
iter:   7  02:33:26  -5.17  -4.30  -638.691710    2      1      
iter:   8  02:35:33  -5.27  -4.35  -638.691142    2      1      
iter:   9  02:37:41  -5.90  -4.33  -638.692026    2      1      
iter:  10  02:39:48  -6.08  -4.27  -638.691565    2      1      
iter:  11  02:41:57  -6.25  -4.54  -638.691743    2      1      
iter:  12  02:44:04  -6.35  -4.52  -638.691478    2      1      
iter:  13  02:46:12  -6.58  -4.94  -638.691548    2      1      
iter:  14  02:48:20  -6.86  -4.91  -638.691338    2      1      
iter:  15  02:50:29  -7.21  -4.81  -638.691423    2      1      
iter:  16  02:52:37  -7.44  -5.13  -638.691504    2      1      

Converged after 16 iterations.

Dipole moment: (-59.249779, -45.124135, -1.105207) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.211511
Potential:     -417.830682
External:        +0.000000
XC:            -442.891063
Entropy (-ST):   -1.297438
Local:          +13.467449
--------------------------
Free energy:   -639.340223
Extrapolated:  -638.691504

Fermi level: -5.92087

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.79105    0.04766
  0   322     -5.77616    0.04232
  0   323     -5.73248    0.02932
  0   324     -5.73031    0.02877

  1   321     -6.03499    0.33684
  1   322     -6.01519    0.31988
  1   323     -5.98580    0.29193
  1   324     -5.96473    0.27018



Forces in eV/Ang:
  0 O    -0.00000    0.00744    0.80755
  1 Mo    0.00000   -0.02347   -3.09489
  2 Mo    0.00000   -0.00329    2.34427
  3 O     2.46445    0.00056   -0.42166
  4 O    -2.46445    0.00056   -0.42166
  5 O     0.00000   -0.01445    2.34327
  6 O    -0.00000    0.00259   -3.02566
  7 Mo    0.00000   -0.16912   -0.17409
  8 Mo   -0.00000    0.05765   -0.20241
  9 O     2.62479    0.02171   -0.24466
 10 O    -2.62479    0.02171   -0.24466
 11 O     0.00000   -0.02699    2.22234
 12 O    -0.00000    0.02338    0.05303
 13 Mo    0.00000   -0.10212    0.03201
 14 Mo   -0.00000    0.02357    0.00372
 15 O    -0.00533   -0.00546    0.00504
 16 O     0.00533   -0.00546    0.00504
 17 O     0.00000   -0.16744    0.25744
 18 O     0.00000    0.00358   -0.04157
 19 Mo    0.00000   -0.00986    0.30247
 20 Mo   -0.00000    0.08070   -1.10976
 21 O    -0.10411    0.14773    0.17201
 22 O     0.10411    0.14773    0.17201
 23 O     0.00000   -0.00823   -0.32115
 24 O     0.00000   -0.00186    0.80317
 25 Mo    0.00000   -0.00998   -3.13085
 26 Mo    0.00000   -0.00185    2.35718
 27 O     2.46866   -0.00017   -0.42304
 28 O    -2.46866   -0.00017   -0.42304
 29 O    -0.00000    0.00740    2.32715
 30 O     0.00000   -0.01816   -3.01026
 31 Mo   -0.00000    0.26218   -0.09078
 32 Mo    0.00000   -0.01311   -0.01858
 33 O     2.61263   -0.02738   -0.26462
 34 O    -2.61263   -0.02738   -0.26462
 35 O    -0.00000    0.03441    2.21599
 36 O     0.00000   -0.02498    0.07638
 37 Mo    0.00000   -0.00381   -0.02835
 38 Mo    0.00000   -0.00773    0.01083
 39 O     0.00283   -0.00761    0.01048
 40 O    -0.00283   -0.00761    0.01048
 41 O     0.00000   -0.01870    0.57211
 42 O     0.00000   -0.00754   -0.05812
 43 Mo   -0.00000    0.00115    0.21033
 44 Mo    0.00000   -0.49609    0.02044
 45 O    -0.01049   -0.02299   -0.06135
 46 O     0.01049   -0.02299   -0.06135
 47 O    -0.00000    0.05230   -0.13800
 48 O     0.00000   -0.00285    0.79415
 49 Mo   -0.00000    0.01950   -3.11809
 50 Mo   -0.00000    0.00467    2.33785
 51 O     2.46422   -0.00001   -0.42444
 52 O    -2.46422   -0.00001   -0.42444
 53 O    -0.00000    0.02316    2.33839
 54 O    -0.00000    0.00583   -3.00409
 55 Mo    0.00000   -0.03308    0.12582
 56 Mo    0.00000   -0.02295   -0.06914
 57 O     2.60219    0.02854   -0.27150
 58 O    -2.60219    0.02854   -0.27150
 59 O     0.00000   -0.06388    2.45547
 60 O     0.00000   -0.01315    0.04248
 61 Mo   -0.00000    0.11620   -0.02394
 62 Mo    0.00000   -0.01024   -0.01452
 63 O     0.00359    0.00030    0.00787
 64 O    -0.00359    0.00030    0.00787
 65 O    -0.00000    0.10938   -0.10474
 66 O    -0.00000    0.01205   -0.01428
 67 Mo    0.00000   -0.04228    0.33577
 68 Mo   -0.00000    0.04835    0.31484
 69 O    -0.03099   -0.02375   -0.08470
 70 O     0.03099   -0.02375   -0.08470
 71 O     0.00000   -0.06034   -0.25760
 72 O    -0.00000    0.05356   -0.05437
 73 N     0.00000   -0.07677   -0.26302
 74 O    -0.00000    0.04180    0.06128
 75 N    -0.00000    0.29068   -0.00501

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O                      
                  NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OOo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        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    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.917966   27.020414    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.493591   25.866728    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.786434   24.842740    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.340230   24.847361    ( 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  03:09:27  -3.65   +inf  -638.698517    3      1      
iter:   2  03:11:34  -4.25  -3.43  -638.705033    3      1      
iter:   3  03:13:41  -4.42  -3.20  -638.694673    3      1      
iter:   4  03:15:48  -4.50  -3.07  -638.704905    3      1      
iter:   5  03:17:55  -4.83  -3.21  -638.691363    3      1      
iter:   6  03:20:04  -5.36  -4.11  -638.692047    2      1      
iter:   7  03:22:11  -5.25  -4.37  -638.691451    2      1      
iter:   8  03:24:18  -5.58  -4.22  -638.691923    2      1      
iter:   9  03:26:26  -6.00  -4.52  -638.691611    2      1      
iter:  10  03:28:33  -6.07  -4.38  -638.691801    2      1      
iter:  11  03:30:40  -6.22  -4.72  -638.691922    2      1      
iter:  12  03:32:47  -6.78  -5.03  -638.691804    2      1      
iter:  13  03:34:55  -7.00  -4.84  -638.692032    2      1      
iter:  14  03:37:02  -7.41  -4.90  -638.691980    2      1      

Converged after 14 iterations.

Dipole moment: (-59.249777, -45.124564, -1.111213) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.012702
Potential:     -417.672987
External:        +0.000000
XC:            -442.849335
Entropy (-ST):   -1.297958
Local:          +13.466619
--------------------------
Free energy:   -639.340959
Extrapolated:  -638.691980

Fermi level: -5.92664

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.79667    0.04760
  0   322     -5.78203    0.04236
  0   323     -5.73848    0.02938
  0   324     -5.73605    0.02877

  1   321     -6.04089    0.33695
  1   322     -6.02097    0.31989
  1   323     -5.99165    0.29202
  1   324     -5.97063    0.27033



Forces in eV/Ang:
  0 O    -0.00000    0.00744    0.80840
  1 Mo    0.00000   -0.02349   -3.09518
  2 Mo    0.00000   -0.00328    2.34408
  3 O     2.46402    0.00056   -0.42175
  4 O    -2.46402    0.00056   -0.42175
  5 O     0.00000   -0.01445    2.34321
  6 O    -0.00000    0.00261   -3.02674
  7 Mo    0.00000   -0.16908   -0.17483
  8 Mo   -0.00000    0.05766   -0.20277
  9 O     2.62489    0.02170   -0.24478
 10 O    -2.62489    0.02170   -0.24478
 11 O     0.00000   -0.02698    2.22245
 12 O    -0.00000    0.02347    0.05319
 13 Mo    0.00000   -0.10243    0.03269
 14 Mo   -0.00000    0.02369    0.00421
 15 O    -0.00503   -0.00549    0.00544
 16 O     0.00503   -0.00549    0.00544
 17 O     0.00000   -0.16686    0.25788
 18 O     0.00000    0.00376   -0.04097
 19 Mo    0.00000   -0.01007    0.30274
 20 Mo   -0.00000    0.08174   -1.11068
 21 O    -0.10462    0.14759    0.17165
 22 O     0.10462    0.14759    0.17165
 23 O     0.00000   -0.00834   -0.32257
 24 O     0.00000   -0.00186    0.80404
 25 Mo    0.00000   -0.00999   -3.13121
 26 Mo    0.00000   -0.00185    2.35698
 27 O     2.46825   -0.00016   -0.42313
 28 O    -2.46825   -0.00016   -0.42313
 29 O    -0.00000    0.00740    2.32697
 30 O     0.00000   -0.01812   -3.01141
 31 Mo   -0.00000    0.26213   -0.09144
 32 Mo    0.00000   -0.01314   -0.01906
 33 O     2.61273   -0.02735   -0.26475
 34 O    -2.61273   -0.02735   -0.26475
 35 O    -0.00000    0.03439    2.21601
 36 O     0.00000   -0.02504    0.07658
 37 Mo    0.00000   -0.00375   -0.02767
 38 Mo    0.00000   -0.00767    0.01149
 39 O     0.00316   -0.00757    0.01088
 40 O    -0.00316   -0.00757    0.01088
 41 O     0.00000   -0.01897    0.57334
 42 O     0.00000   -0.00777   -0.05805
 43 Mo   -0.00000    0.00177    0.21046
 44 Mo    0.00000   -0.49791    0.03931
 45 O    -0.01381   -0.02202   -0.05766
 46 O     0.01381   -0.02202   -0.05766
 47 O    -0.00000    0.05252   -0.13912
 48 O     0.00000   -0.00285    0.79501
 49 Mo   -0.00000    0.01953   -3.11842
 50 Mo   -0.00000    0.00466    2.33762
 51 O     2.46380   -0.00002   -0.42453
 52 O    -2.46380   -0.00002   -0.42453
 53 O    -0.00000    0.02315    2.33835
 54 O    -0.00000    0.00577   -3.00518
 55 Mo    0.00000   -0.03307    0.12515
 56 Mo    0.00000   -0.02291   -0.06956
 57 O     2.60226    0.02853   -0.27164
 58 O    -2.60226    0.02853   -0.27164
 59 O     0.00000   -0.06390    2.45542
 60 O     0.00000   -0.01321    0.04280
 61 Mo   -0.00000    0.11656   -0.02336
 62 Mo    0.00000   -0.01045   -0.01421
 63 O     0.00382    0.00029    0.00826
 64 O    -0.00382    0.00029    0.00826
 65 O    -0.00000    0.10916   -0.10432
 66 O    -0.00000    0.01213   -0.01399
 67 Mo    0.00000   -0.04198    0.33763
 68 Mo   -0.00000    0.04745    0.31516
 69 O    -0.03127   -0.02424   -0.08470
 70 O     0.03127   -0.02424   -0.08470
 71 O     0.00000   -0.06067   -0.25903
 72 O    -0.00000    0.01864   -0.13993
 73 N     0.00000   -0.00293   -0.13247
 74 O    -0.00000    0.00418    0.05376
 75 N    -0.00000    0.29218   -0.05671

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O                      
                  NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OOo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        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    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.927974   27.021610    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.498040   25.868532    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.788426   24.842454    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.343941   24.847791    ( 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  03:53:22  -3.44   +inf  -638.699444    3      1      
iter:   2  03:55:29  -3.84  -3.16  -638.798288    3      1      
iter:   3  03:57:37  -4.06  -2.65  -638.695552    3      1      
iter:   4  03:59:44  -4.43  -3.12  -638.700489    3      1      
iter:   5  04:01:52  -4.87  -3.39  -638.692326    3      1      
iter:   6  04:04:00  -5.31  -4.16  -638.693195    2      1      
iter:   7  04:06:08  -5.31  -4.22  -638.692763    2      1      
iter:   8  04:08:15  -5.69  -4.56  -638.693018    2      1      
iter:   9  04:10:23  -5.94  -4.58  -638.693434    2      1      
iter:  10  04:12:30  -6.21  -4.30  -638.692427    2      1      
iter:  11  04:14:38  -6.35  -4.31  -638.692787    2      1      
iter:  12  04:16:45  -6.77  -4.92  -638.692968    2      1      
iter:  13  04:18:52  -6.92  -4.71  -638.692780    2      1      
iter:  14  04:21:00  -7.21  -5.20  -638.692767    2      1      
iter:  15  04:23:07  -7.49  -5.24  -638.692887    2      1      

Converged after 15 iterations.

Dipole moment: (-59.249788, -45.125288, -1.114503) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +208.959335
Potential:     -417.631642
External:        +0.000000
XC:            -442.838516
Entropy (-ST):   -1.298049
Local:          +13.466961
--------------------------
Free energy:   -639.341912
Extrapolated:  -638.692887

Fermi level: -5.92971

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.79977    0.04761
  0   322     -5.78516    0.04238
  0   323     -5.74163    0.02940
  0   324     -5.73909    0.02876

  1   321     -6.04395    0.33694
  1   322     -6.02398    0.31984
  1   323     -5.99467    0.29196
  1   324     -5.97372    0.27034



Forces in eV/Ang:
  0 O    -0.00000    0.00744    0.80848
  1 Mo    0.00000   -0.02350   -3.09468
  2 Mo    0.00000   -0.00328    2.34483
  3 O     2.46424    0.00055   -0.42149
  4 O    -2.46424    0.00055   -0.42149
  5 O     0.00000   -0.01444    2.34349
  6 O    -0.00000    0.00261   -3.02583
  7 Mo    0.00000   -0.16910   -0.17452
  8 Mo   -0.00000    0.05767   -0.20247
  9 O     2.62467    0.02169   -0.24474
 10 O    -2.62467    0.02169   -0.24474
 11 O     0.00000   -0.02697    2.22231
 12 O    -0.00000    0.02341    0.05281
 13 Mo    0.00000   -0.10270    0.03237
 14 Mo   -0.00000    0.02363    0.00365
 15 O    -0.00525   -0.00546    0.00507
 16 O     0.00525   -0.00546    0.00507
 17 O     0.00000   -0.16665    0.25755
 18 O     0.00000    0.00376   -0.04132
 19 Mo    0.00000   -0.01056    0.30298
 20 Mo   -0.00000    0.08319   -1.11150
 21 O    -0.10427    0.14748    0.17120
 22 O     0.10427    0.14748    0.17120
 23 O     0.00000   -0.00878   -0.32284
 24 O     0.00000   -0.00187    0.80410
 25 Mo    0.00000   -0.00995   -3.13068
 26 Mo    0.00000   -0.00184    2.35775
 27 O     2.46848   -0.00017   -0.42287
 28 O    -2.46848   -0.00017   -0.42287
 29 O    -0.00000    0.00739    2.32732
 30 O     0.00000   -0.01812   -3.01046
 31 Mo   -0.00000    0.26216   -0.09112
 32 Mo    0.00000   -0.01316   -0.01888
 33 O     2.61251   -0.02735   -0.26468
 34 O    -2.61251   -0.02735   -0.26468
 35 O    -0.00000    0.03441    2.21566
 36 O     0.00000   -0.02508    0.07643
 37 Mo    0.00000   -0.00334   -0.02795
 38 Mo    0.00000   -0.00773    0.01108
 39 O     0.00302   -0.00764    0.01055
 40 O    -0.00302   -0.00764    0.01055
 41 O     0.00000   -0.01987    0.57280
 42 O     0.00000   -0.00776   -0.05847
 43 Mo   -0.00000    0.00200    0.21008
 44 Mo    0.00000   -0.49483    0.01827
 45 O    -0.01407   -0.02284   -0.05619
 46 O     0.01407   -0.02284   -0.05619
 47 O    -0.00000    0.05271   -0.13953
 48 O     0.00000   -0.00285    0.79507
 49 Mo   -0.00000    0.01951   -3.11789
 50 Mo   -0.00000    0.00466    2.33838
 51 O     2.46403   -0.00002   -0.42427
 52 O    -2.46403   -0.00002   -0.42427
 53 O    -0.00000    0.02315    2.33864
 54 O    -0.00000    0.00577   -3.00424
 55 Mo    0.00000   -0.03308    0.12543
 56 Mo    0.00000   -0.02291   -0.06944
 57 O     2.60206    0.02853   -0.27157
 58 O    -2.60206    0.02853   -0.27157
 59 O     0.00000   -0.06392    2.45516
 60 O     0.00000   -0.01316    0.04261
 61 Mo   -0.00000    0.11681   -0.02380
 62 Mo    0.00000   -0.01035   -0.01485
 63 O     0.00379    0.00035    0.00787
 64 O    -0.00379    0.00035    0.00787
 65 O    -0.00000    0.10923   -0.10508
 66 O    -0.00000    0.01226   -0.01404
 67 Mo    0.00000   -0.04123    0.33819
 68 Mo   -0.00000    0.04586    0.31456
 69 O    -0.02943   -0.02362   -0.08535
 70 O     0.02943   -0.02362   -0.08535
 71 O     0.00000   -0.06095   -0.25985
 72 O    -0.00000    0.00944   -0.19807
 73 N    -0.00000    0.04630   -0.07641
 74 O    -0.00000    0.01443    0.06566
 75 N    -0.00000    0.22596   -0.06406

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O                      
                  NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OOo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        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    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.952785   27.024908    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.510759   25.874855    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.792881   24.843461    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.352662   24.849819    ( 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  04:39:16  -2.66   +inf  -638.702789    3      1      
iter:   2  04:41:23  -3.41  -3.20  -638.767616    3      1      
iter:   3  04:43:31  -3.77  -2.74  -638.698812    3      1      
iter:   4  04:45:40  -4.03  -3.02  -638.707458    3      1      
iter:   5  04:47:48  -4.24  -3.17  -638.692013    3      1      
iter:   6  04:49:56  -4.60  -3.85  -638.693904    2      1      
iter:   7  04:52:04  -4.49  -3.95  -638.692341    2      1      
iter:   8  04:54:12  -4.95  -4.07  -638.693448    2      1      
iter:   9  04:56:19  -5.28  -4.08  -638.691659    2      1      
iter:  10  04:58:27  -5.37  -3.86  -638.694234    3      1      
iter:  11  05:00:34  -5.50  -3.96  -638.692774    3      1      
iter:  12  05:02:42  -5.93  -4.45  -638.693157    2      1      
iter:  13  05:04:50  -6.29  -4.47  -638.692566    2      1      
iter:  14  05:06:58  -6.55  -4.52  -638.693109    2      1      
iter:  15  05:09:05  -6.83  -4.46  -638.692840    2      1      
iter:  16  05:11:13  -6.82  -4.92  -638.692806    2      1      
iter:  17  05:13:20  -6.98  -4.95  -638.692912    2      1      
iter:  18  05:15:28  -7.11  -4.96  -638.692661    2      1      
iter:  19  05:17:33  -7.63  -4.72  -638.692798    2      1      

Converged after 19 iterations.

Dipole moment: (-59.249787, -45.129184, -1.119377) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +208.953197
Potential:     -417.618941
External:        +0.000000
XC:            -442.845035
Entropy (-ST):   -1.299298
Local:          +13.467630
--------------------------
Free energy:   -639.342447
Extrapolated:  -638.692798

Fermi level: -5.93411

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.80454    0.04775
  0   322     -5.78991    0.04250
  0   323     -5.74577    0.02933
  0   324     -5.74345    0.02875

  1   321     -6.04845    0.33702
  1   322     -6.02865    0.32008
  1   323     -5.99878    0.29168
  1   324     -5.97812    0.27034



Forces in eV/Ang:
  0 O    -0.00000    0.00742    0.80836
  1 Mo    0.00000   -0.02354   -3.09493
  2 Mo    0.00000   -0.00329    2.34483
  3 O     2.46474    0.00055   -0.42149
  4 O    -2.46474    0.00055   -0.42149
  5 O     0.00000   -0.01448    2.34379
  6 O    -0.00000    0.00261   -3.02560
  7 Mo    0.00000   -0.16905   -0.17377
  8 Mo   -0.00000    0.05768   -0.20154
  9 O     2.62485    0.02166   -0.24438
 10 O    -2.62485    0.02166   -0.24438
 11 O     0.00000   -0.02701    2.22237
 12 O    -0.00000    0.02333    0.05272
 13 Mo    0.00000   -0.10335    0.03339
 14 Mo   -0.00000    0.02374    0.00372
 15 O    -0.00539   -0.00551    0.00496
 16 O     0.00539   -0.00551    0.00496
 17 O     0.00000   -0.16582    0.25852
 18 O    -0.00000    0.00421   -0.04142
 19 Mo    0.00000   -0.01108    0.30469
 20 Mo   -0.00000    0.08406   -1.11691
 21 O    -0.10483    0.14700    0.17101
 22 O     0.10483    0.14700    0.17101
 23 O     0.00000   -0.01007   -0.32382
 24 O     0.00000   -0.00188    0.80397
 25 Mo    0.00000   -0.00991   -3.13097
 26 Mo    0.00000   -0.00183    2.35777
 27 O     2.46899   -0.00018   -0.42288
 28 O    -2.46899   -0.00018   -0.42288
 29 O    -0.00000    0.00739    2.32763
 30 O     0.00000   -0.01815   -3.01026
 31 Mo   -0.00000    0.26207   -0.09028
 32 Mo    0.00000   -0.01324   -0.01825
 33 O     2.61274   -0.02733   -0.26433
 34 O    -2.61274   -0.02733   -0.26433
 35 O    -0.00000    0.03435    2.21549
 36 O     0.00000   -0.02524    0.07666
 37 Mo    0.00000   -0.00231   -0.02694
 38 Mo    0.00000   -0.00781    0.01244
 39 O     0.00301   -0.00770    0.01042
 40 O    -0.00301   -0.00770    0.01042
 41 O     0.00000   -0.02187    0.57306
 42 O     0.00000   -0.00805   -0.05978
 43 Mo   -0.00000    0.00290    0.20935
 44 Mo    0.00000   -0.48122    0.00839
 45 O    -0.01618   -0.02387   -0.05165
 46 O     0.01618   -0.02387   -0.05165
 47 O    -0.00000    0.05367   -0.14003
 48 O     0.00000   -0.00283    0.79494
 49 Mo   -0.00000    0.01953   -3.11815
 50 Mo   -0.00000    0.00467    2.33835
 51 O     2.46454   -0.00001   -0.42427
 52 O    -2.46454   -0.00001   -0.42427
 53 O    -0.00000    0.02318    2.33901
 54 O    -0.00000    0.00581   -3.00399
 55 Mo    0.00000   -0.03305    0.12617
 56 Mo    0.00000   -0.02282   -0.06890
 57 O     2.60225    0.02854   -0.27121
 58 O    -2.60225    0.02854   -0.27121
 59 O     0.00000   -0.06387    2.45521
 60 O     0.00000   -0.01308    0.04305
 61 Mo   -0.00000    0.11740   -0.02313
 62 Mo    0.00000   -0.01043   -0.01444
 63 O     0.00361    0.00055    0.00759
 64 O    -0.00361    0.00055    0.00759
 65 O    -0.00000    0.10906   -0.10564
 66 O    -0.00000    0.01254   -0.01413
 67 Mo    0.00000   -0.03962    0.34150
 68 Mo   -0.00000    0.04224    0.31480
 69 O    -0.02794   -0.02407   -0.08511
 70 O     0.02794   -0.02407   -0.08511
 71 O     0.00000   -0.06180   -0.26128
 72 O     0.00000   -0.07870   -0.24517
 73 N    -0.00000    0.07002    0.00562
 74 O     0.00000    0.00026    0.05897
 75 N    -0.00000    0.21267   -0.06629

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O                      
                  NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OOo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        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    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.953969   27.023864    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.511603   25.875659    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.792232   24.841953    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.352047   24.849024    ( 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  05:30:40  -4.50   +inf  -638.694551    3      1      
iter:   2  05:32:47  -4.43  -3.38  -638.701394    3      1      
iter:   3  05:34:55  -4.54  -2.91  -638.705944    3      1      
iter:   4  05:37:03  -4.85  -3.21  -638.691136    3      1      
iter:   5  05:39:10  -5.46  -3.50  -638.693404    3      1      
iter:   6  05:41:17  -6.01  -4.34  -638.693066    2      1      
iter:   7  05:43:25  -5.95  -4.56  -638.693529    2      1      
iter:   8  05:45:33  -6.02  -4.29  -638.693088    2      1      
iter:   9  05:47:40  -6.32  -4.80  -638.693187    2      1      
iter:  10  05:49:48  -6.64  -4.75  -638.693027    2      1      
iter:  11  05:51:57  -7.07  -5.20  -638.693020    2      1      
iter:  12  05:54:04  -7.42  -5.12  -638.693020    2      1      

Converged after 12 iterations.

Dipole moment: (-59.249762, -45.129869, -1.115382) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.162452
Potential:     -417.781709
External:        +0.000000
XC:            -442.894037
Entropy (-ST):   -1.298785
Local:          +13.469667
--------------------------
Free energy:   -639.342413
Extrapolated:  -638.693020

Fermi level: -5.93047

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.80062    0.04765
  0   322     -5.78613    0.04245
  0   323     -5.74205    0.02931
  0   324     -5.73982    0.02875

  1   321     -6.04486    0.33706
  1   322     -6.02492    0.32000
  1   323     -5.99534    0.29187
  1   324     -5.97439    0.27025



Forces in eV/Ang:
  0 O    -0.00000    0.00743    0.80831
  1 Mo    0.00000   -0.02353   -3.09505
  2 Mo    0.00000   -0.00328    2.34403
  3 O     2.46423    0.00056   -0.42182
  4 O    -2.46423    0.00056   -0.42182
  5 O     0.00000   -0.01447    2.34336
  6 O    -0.00000    0.00262   -3.02638
  7 Mo    0.00000   -0.16907   -0.17442
  8 Mo   -0.00000    0.05769   -0.20229
  9 O     2.62496    0.02166   -0.24455
 10 O    -2.62496    0.02166   -0.24455
 11 O     0.00000   -0.02699    2.22265
 12 O    -0.00000    0.02331    0.05295
 13 Mo    0.00000   -0.10326    0.03356
 14 Mo   -0.00000    0.02370    0.00403
 15 O    -0.00522   -0.00545    0.00541
 16 O     0.00522   -0.00545    0.00541
 17 O     0.00000   -0.16603    0.25835
 18 O    -0.00000    0.00412   -0.04135
 19 Mo    0.00000   -0.01131    0.30456
 20 Mo   -0.00000    0.08511   -1.11529
 21 O    -0.10462    0.14712    0.17217
 22 O     0.10462    0.14712    0.17217
 23 O     0.00000   -0.00996   -0.32250
 24 O     0.00000   -0.00188    0.80391
 25 Mo    0.00000   -0.00991   -3.13110
 26 Mo    0.00000   -0.00184    2.35695
 27 O     2.46847   -0.00017   -0.42321
 28 O    -2.46847   -0.00017   -0.42321
 29 O    -0.00000    0.00739    2.32722
 30 O     0.00000   -0.01810   -3.01104
 31 Mo   -0.00000    0.26209   -0.09097
 32 Mo    0.00000   -0.01321   -0.01900
 33 O     2.61284   -0.02732   -0.26450
 34 O    -2.61284   -0.02732   -0.26450
 35 O    -0.00000    0.03437    2.21580
 36 O     0.00000   -0.02521    0.07682
 37 Mo    0.00000   -0.00234   -0.02707
 38 Mo    0.00000   -0.00769    0.01229
 39 O     0.00312   -0.00768    0.01092
 40 O    -0.00312   -0.00768    0.01092
 41 O     0.00000   -0.02146    0.57223
 42 O     0.00000   -0.00786   -0.05913
 43 Mo   -0.00000    0.00334    0.20947
 44 Mo    0.00000   -0.48378   -0.01071
 45 O    -0.01539   -0.02444   -0.05223
 46 O     0.01539   -0.02444   -0.05223
 47 O    -0.00000    0.05300   -0.13934
 48 O     0.00000   -0.00284    0.79490
 49 Mo   -0.00000    0.01951   -3.11826
 50 Mo   -0.00000    0.00466    2.33756
 51 O     2.46402   -0.00002   -0.42460
 52 O    -2.46402   -0.00002   -0.42460
 53 O    -0.00000    0.02317    2.33858
 54 O    -0.00000    0.00575   -3.00477
 55 Mo    0.00000   -0.03306    0.12553
 56 Mo    0.00000   -0.02284   -0.06954
 57 O     2.60234    0.02853   -0.27139
 58 O    -2.60234    0.02853   -0.27139
 59 O     0.00000   -0.06387    2.45539
 60 O     0.00000   -0.01307    0.04317
 61 Mo   -0.00000    0.11712   -0.02297
 62 Mo    0.00000   -0.01057   -0.01424
 63 O     0.00379    0.00046    0.00816
 64 O    -0.00379    0.00046    0.00816
 65 O    -0.00000    0.10907   -0.10561
 66 O    -0.00000    0.01256   -0.01411
 67 Mo    0.00000   -0.03979    0.33986
 68 Mo   -0.00000    0.04266    0.31470
 69 O    -0.02680   -0.02306   -0.08659
 70 O     0.02680   -0.02306   -0.08659
 71 O     0.00000   -0.06126   -0.26019
 72 O     0.00000   -0.06025   -0.17335
 73 N    -0.00000    0.01858   -0.04732
 74 O    -0.00000    0.02272    0.07244
 75 N    -0.00000    0.19759   -0.07235

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O                      
                  NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OOo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        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    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.961194   27.021730    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.516474   25.877625    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.793422   24.839555    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.353515   24.846789    ( 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  06:12:08  -3.60   +inf  -638.688551    3      1      
iter:   2  06:14:16  -3.59  -3.10  -638.998265    3      1      
iter:   3  06:16:24  -3.73  -2.40  -638.697729    3      1      
iter:   4  06:18:31  -4.49  -3.00  -638.695355    3      1      
iter:   5  06:20:39  -5.10  -3.54  -638.694826    3      1      
iter:   6  06:22:47  -5.46  -4.02  -638.693565    2      1      
iter:   7  06:24:54  -5.41  -4.27  -638.693048    2      1      
iter:   8  06:27:01  -5.28  -4.31  -638.693158    2      1      
iter:   9  06:29:09  -5.55  -4.43  -638.693447    2      1      
iter:  10  06:31:16  -6.00  -4.54  -638.693100    2      1      
iter:  11  06:33:24  -6.37  -4.59  -638.693350    2      1      
iter:  12  06:35:32  -6.49  -4.41  -638.693456    2      1      
iter:  13  06:37:38  -6.76  -4.66  -638.693146    2      1      
iter:  14  06:39:47  -7.25  -4.83  -638.693250    2      1      
iter:  15  06:41:55  -7.48  -5.17  -638.693264    2      1      

Converged after 15 iterations.

Dipole moment: (-59.249728, -45.132718, -1.107483) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.566586
Potential:     -418.098666
External:        +0.000000
XC:            -442.981359
Entropy (-ST):   -1.298099
Local:          +13.469224
--------------------------
Free energy:   -639.342314
Extrapolated:  -638.693264

Fermi level: -5.92290

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.79316    0.04769
  0   322     -5.77840    0.04239
  0   323     -5.73420    0.02924
  0   324     -5.73226    0.02875

  1   321     -6.03716    0.33696
  1   322     -6.01731    0.31997
  1   323     -5.98770    0.29181
  1   324     -5.96654    0.26997



Forces in eV/Ang:
  0 O    -0.00000    0.00742    0.80773
  1 Mo    0.00000   -0.02353   -3.09496
  2 Mo    0.00000   -0.00327    2.34444
  3 O     2.46459    0.00056   -0.42170
  4 O    -2.46459    0.00056   -0.42170
  5 O     0.00000   -0.01447    2.34357
  6 O    -0.00000    0.00261   -3.02567
  7 Mo    0.00000   -0.16909   -0.17437
  8 Mo   -0.00000    0.05768   -0.20206
  9 O     2.62474    0.02166   -0.24461
 10 O    -2.62474    0.02166   -0.24461
 11 O     0.00000   -0.02698    2.22221
 12 O    -0.00000    0.02327    0.05249
 13 Mo    0.00000   -0.10321    0.03331
 14 Mo   -0.00000    0.02357    0.00364
 15 O    -0.00542   -0.00548    0.00509
 16 O     0.00542   -0.00548    0.00509
 17 O     0.00000   -0.16624    0.25842
 18 O    -0.00000    0.00418   -0.04147
 19 Mo    0.00000   -0.01091    0.30370
 20 Mo   -0.00000    0.08482   -1.11862
 21 O    -0.10419    0.14708    0.17247
 22 O     0.10419    0.14708    0.17247
 23 O     0.00000   -0.00973   -0.32066
 24 O     0.00000   -0.00188    0.80330
 25 Mo    0.00000   -0.00986   -3.13098
 26 Mo    0.00000   -0.00185    2.35735
 27 O     2.46882   -0.00018   -0.42309
 28 O    -2.46882   -0.00018   -0.42309
 29 O    -0.00000    0.00739    2.32745
 30 O     0.00000   -0.01814   -3.01032
 31 Mo   -0.00000    0.26210   -0.09096
 32 Mo    0.00000   -0.01319   -0.01885
 33 O     2.61262   -0.02733   -0.26454
 34 O    -2.61262   -0.02733   -0.26454
 35 O    -0.00000    0.03440    2.21547
 36 O     0.00000   -0.02521    0.07640
 37 Mo    0.00000   -0.00174   -0.02756
 38 Mo    0.00000   -0.00771    0.01163
 39 O     0.00291   -0.00762    0.01061
 40 O    -0.00291   -0.00762    0.01061
 41 O     0.00000   -0.02175    0.57014
 42 O     0.00000   -0.00798   -0.05875
 43 Mo   -0.00000    0.00311    0.20869
 44 Mo    0.00000   -0.47288   -0.05571
 45 O    -0.01334   -0.02642   -0.05475
 46 O     0.01334   -0.02642   -0.05475
 47 O    -0.00000    0.05180   -0.13756
 48 O     0.00000   -0.00284    0.79431
 49 Mo   -0.00000    0.01945   -3.11816
 50 Mo   -0.00000    0.00466    2.33798
 51 O     2.46438   -0.00002   -0.42448
 52 O    -2.46438   -0.00002   -0.42448
 53 O    -0.00000    0.02318    2.33879
 54 O    -0.00000    0.00580   -3.00410
 55 Mo    0.00000   -0.03305    0.12559
 56 Mo    0.00000   -0.02285   -0.06935
 57 O     2.60214    0.02853   -0.27142
 58 O    -2.60214    0.02853   -0.27142
 59 O     0.00000   -0.06389    2.45507
 60 O     0.00000   -0.01300    0.04265
 61 Mo   -0.00000    0.11652   -0.02319
 62 Mo    0.00000   -0.01050   -0.01469
 63 O     0.00356    0.00048    0.00772
 64 O    -0.00356    0.00048    0.00772
 65 O    -0.00000    0.10954   -0.10569
 66 O    -0.00000    0.01277   -0.01442
 67 Mo    0.00000   -0.03917    0.33807
 68 Mo   -0.00000    0.04061    0.31376
 69 O    -0.02396   -0.02125   -0.08977
 70 O     0.02396   -0.02125   -0.08977
 71 O     0.00000   -0.06087   -0.25855
 72 O    -0.00000    0.03032   -0.02399
 73 N     0.00000   -0.09649   -0.18866
 74 O    -0.00000    0.04958    0.09296
 75 N    -0.00000    0.20729   -0.02975

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O                      
                  NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OOo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        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    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.986155   27.020842    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.529460   25.882741    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.798178   24.836718    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.360075   24.845206    ( 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  06:53:52  -2.69   +inf  -638.692317    3      1      
iter:   2  06:55:59  -3.49  -3.47  -638.749588    3      1      
iter:   3  06:58:07  -3.92  -2.81  -638.695094    3      1      
iter:   4  07:00:14  -4.30  -3.87  -638.695019    3      1      
iter:   5  07:02:21  -4.49  -3.95  -638.695026    2      1      
iter:   6  07:04:30  -4.52  -3.85  -638.693506    3      1      
iter:   7  07:06:37  -4.59  -4.00  -638.694285    2      1      
iter:   8  07:08:44  -5.00  -4.34  -638.693548    2      1      
iter:   9  07:10:52  -5.37  -4.08  -638.695092    2      1      
iter:  10  07:13:00  -5.48  -4.07  -638.694210    2      1      
iter:  11  07:15:07  -5.95  -4.53  -638.693528    2      1      
iter:  12  07:17:14  -6.29  -4.32  -638.693982    2      1      
iter:  13  07:19:21  -6.60  -4.72  -638.693915    2      1      
iter:  14  07:21:29  -6.72  -4.87  -638.693638    2      1      
iter:  15  07:23:38  -6.92  -4.54  -638.694066    2      1      
iter:  16  07:25:46  -7.24  -4.83  -638.694070    2      1      
iter:  17  07:27:53  -7.46  -4.88  -638.693772    2      1      

Converged after 17 iterations.

Dipole moment: (-59.249692, -45.137856, -1.104911) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.924629
Potential:     -418.378392
External:        +0.000000
XC:            -443.059875
Entropy (-ST):   -1.298042
Local:          +13.468887
--------------------------
Free energy:   -639.342794
Extrapolated:  -638.693772

Fermi level: -5.92000

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.79067    0.04784
  0   322     -5.77551    0.04240
  0   323     -5.73072    0.02909
  0   324     -5.72940    0.02876

  1   321     -6.03421    0.33692
  1   322     -6.01472    0.32025
  1   323     -5.98455    0.29156
  1   324     -5.96302    0.26930



Forces in eV/Ang:
  0 O    -0.00000    0.00740    0.80762
  1 Mo    0.00000   -0.02356   -3.09427
  2 Mo    0.00000   -0.00328    2.34509
  3 O     2.46528    0.00056   -0.42140
  4 O    -2.46528    0.00056   -0.42140
  5 O     0.00000   -0.01453    2.34413
  6 O    -0.00000    0.00261   -3.02550
  7 Mo    0.00000   -0.16904   -0.17354
  8 Mo   -0.00000    0.05768   -0.20112
  9 O     2.62513    0.02164   -0.24411
 10 O    -2.62513    0.02164   -0.24411
 11 O     0.00000   -0.02699    2.22282
 12 O    -0.00000    0.02308    0.05259
 13 Mo    0.00000   -0.10348    0.03504
 14 Mo   -0.00000    0.02349    0.00473
 15 O    -0.00551   -0.00547    0.00569
 16 O     0.00551   -0.00547    0.00569
 17 O     0.00000   -0.16578    0.26019
 18 O    -0.00000    0.00425   -0.04140
 19 Mo    0.00000   -0.01192    0.30311
 20 Mo   -0.00000    0.08675   -1.12576
 21 O    -0.10451    0.14659    0.17238
 22 O     0.10451    0.14659    0.17238
 23 O     0.00000   -0.01015   -0.32043
 24 O     0.00000   -0.00189    0.80317
 25 Mo    0.00000   -0.00979   -3.13030
 26 Mo    0.00000   -0.00183    2.35804
 27 O     2.46952   -0.00018   -0.42280
 28 O    -2.46952   -0.00018   -0.42280
 29 O    -0.00000    0.00739    2.32801
 30 O     0.00000   -0.01815   -3.01013
 31 Mo   -0.00000    0.26201   -0.09011
 32 Mo    0.00000   -0.01319   -0.01825
 33 O     2.61304   -0.02733   -0.26405
 34 O    -2.61304   -0.02733   -0.26405
 35 O    -0.00000    0.03436    2.21589
 36 O     0.00000   -0.02527    0.07668
 37 Mo    0.00000   -0.00018   -0.02587
 38 Mo    0.00000   -0.00772    0.01355
 39 O     0.00272   -0.00770    0.01095
 40 O    -0.00272   -0.00770    0.01095
 41 O     0.00000   -0.02321    0.56688
 42 O     0.00000   -0.00807   -0.05885
 43 Mo   -0.00000    0.00429    0.20707
 44 Mo    0.00000   -0.45355   -0.10632
 45 O    -0.01396   -0.02867   -0.05454
 46 O     0.01396   -0.02867   -0.05454
 47 O    -0.00000    0.05266   -0.13722
 48 O     0.00000   -0.00281    0.79420
 49 Mo   -0.00000    0.01942   -3.11746
 50 Mo   -0.00000    0.00465    2.33863
 51 O     2.46507   -0.00001   -0.42419
 52 O    -2.46507   -0.00001   -0.42419
 53 O    -0.00000    0.02323    2.33941
 54 O    -0.00000    0.00580   -3.00391
 55 Mo    0.00000   -0.03303    0.12635
 56 Mo    0.00000   -0.02280   -0.06868
 57 O     2.60254    0.02854   -0.27094
 58 O    -2.60254    0.02854   -0.27094
 59 O     0.00000   -0.06385    2.45551
 60 O     0.00000   -0.01282    0.04312
 61 Mo   -0.00000    0.11578   -0.02144
 62 Mo    0.00000   -0.01051   -0.01328
 63 O     0.00327    0.00066    0.00802
 64 O    -0.00327    0.00066    0.00802
 65 O    -0.00000    0.10985   -0.10532
 66 O    -0.00000    0.01315   -0.01412
 67 Mo    0.00000   -0.03652    0.33886
 68 Mo   -0.00000    0.03580    0.31135
 69 O    -0.01970   -0.01968   -0.09428
 70 O     0.01970   -0.01968   -0.09428
 71 O     0.00000   -0.06245   -0.25971
 72 O    -0.00000    0.06158   -0.02646
 73 N     0.00000   -0.13191   -0.23262
 74 O    -0.00000    0.05331    0.11175
 75 N    -0.00000    0.19095    0.00807

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O                      
                  NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OOo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        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    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    3.026154   27.021130    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.549355   25.890950    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.805717   24.834175    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.370513   24.845145    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:40:19  -2.30   +inf  -638.786578    3      1      
iter:   2  07:42:26  -2.69  -2.68  -640.508771    3      1      
iter:   3  07:44:33  -3.14  -1.91  -638.723893    3      1      
iter:   4  07:46:40  -3.33  -2.80  -638.706687    3      1      
iter:   5  07:48:48  -3.75  -3.33  -638.701953    3      1      
iter:   6  07:50:56  -4.04  -3.53  -638.697553    3      1      
iter:   7  07:53:03  -4.10  -3.69  -638.694489    3      1      
iter:   8  07:55:11  -4.59  -3.95  -638.694061    2      1      
iter:   9  07:57:19  -4.58  -4.03  -638.701654    2      1      
iter:  10  07:59:27  -4.90  -3.35  -638.692889    3      1      
iter:  11  08:01:35  -5.21  -3.99  -638.693528    2      1      
iter:  12  08:03:43  -5.52  -4.21  -638.693708    3      1      
iter:  13  08:05:50  -5.74  -4.09  -638.694074    2      1      
iter:  14  08:07:59  -5.99  -4.23  -638.693488    2      1      
iter:  15  08:10:07  -6.25  -4.60  -638.693920    2      1      
iter:  16  08:12:14  -6.61  -4.47  -638.693471    2      1      
iter:  17  08:14:22  -6.62  -4.64  -638.693472    2      1      
iter:  18  08:16:30  -6.89  -4.65  -638.693636    2      1      
iter:  19  08:18:38  -7.20  -5.06  -638.693587    2      1      
iter:  20  08:20:45  -7.38  -5.06  -638.693624    2      1      
iter:  21  08:22:50  -7.74  -5.22  -638.693671    2      1      

Converged after 21 iterations.

Dipole moment: (-59.249682, -45.145491, -1.105227) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +210.169055
Potential:     -418.561236
External:        +0.000000
XC:            -443.121494
Entropy (-ST):   -1.297735
Local:          +13.468871
--------------------------
Free energy:   -639.342538
Extrapolated:  -638.693671

Fermi level: -5.92062

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.79084    0.04767
  0   322     -5.77607    0.04238
  0   323     -5.73171    0.02919
  0   324     -5.72997    0.02875

  1   321     -6.03495    0.33701
  1   322     -6.01503    0.31996
  1   323     -5.98544    0.29182
  1   324     -5.96363    0.26928



Forces in eV/Ang:
  0 O    -0.00000    0.00740    0.80835
  1 Mo    0.00000   -0.02358   -3.09440
  2 Mo    0.00000   -0.00325    2.34479
  3 O     2.46470    0.00056   -0.42166
  4 O    -2.46470    0.00056   -0.42166
  5 O     0.00000   -0.01450    2.34348
  6 O    -0.00000    0.00264   -3.02535
  7 Mo    0.00000   -0.16906   -0.17392
  8 Mo   -0.00000    0.05769   -0.20129
  9 O     2.62469    0.02163   -0.24449
 10 O    -2.62469    0.02163   -0.24449
 11 O     0.00000   -0.02690    2.22283
 12 O    -0.00000    0.02301    0.05218
 13 Mo    0.00000   -0.10435    0.03462
 14 Mo   -0.00000    0.02344    0.00319
 15 O    -0.00546   -0.00545    0.00496
 16 O     0.00546   -0.00545    0.00496
 17 O     0.00000   -0.16531    0.26053
 18 O    -0.00000    0.00439   -0.04204
 19 Mo    0.00000   -0.01302    0.30228
 20 Mo   -0.00000    0.08955   -1.13467
 21 O    -0.10355    0.14637    0.17209
 22 O     0.10355    0.14637    0.17209
 23 O     0.00000   -0.01104   -0.31978
 24 O     0.00000   -0.00190    0.80385
 25 Mo    0.00000   -0.00969   -3.13043
 26 Mo    0.00000   -0.00184    2.35773
 27 O     2.46895   -0.00018   -0.42306
 28 O    -2.46895   -0.00018   -0.42306
 29 O    -0.00000    0.00737    2.32746
 30 O     0.00000   -0.01808   -3.01000
 31 Mo   -0.00000    0.26200   -0.09045
 32 Mo    0.00000   -0.01322   -0.01877
 33 O     2.61264   -0.02731   -0.26439
 34 O    -2.61264   -0.02731   -0.26439
 35 O    -0.00000    0.03436    2.21566
 36 O     0.00000   -0.02548    0.07688
 37 Mo    0.00000    0.00129   -0.02683
 38 Mo    0.00000   -0.00764    0.01205
 39 O     0.00285   -0.00762    0.01046
 40 O    -0.00285   -0.00762    0.01046
 41 O     0.00000   -0.02507    0.56452
 42 O     0.00000   -0.00823   -0.05844
 43 Mo   -0.00000    0.00572    0.20554
 44 Mo    0.00000   -0.43429   -0.15607
 45 O    -0.01541   -0.03137   -0.05139
 46 O     0.01541   -0.03137   -0.05139
 47 O    -0.00000    0.05169   -0.13737
 48 O     0.00000   -0.00281    0.79491
 49 Mo   -0.00000    0.01935   -3.11756
 50 Mo   -0.00000    0.00464    2.33834
 51 O     2.46448   -0.00002   -0.42444
 52 O    -2.46448   -0.00002   -0.42444
 53 O    -0.00000    0.02322    2.33880
 54 O    -0.00000    0.00572   -3.00377
 55 Mo    0.00000   -0.03301    0.12605
 56 Mo    0.00000   -0.02276   -0.06915
 57 O     2.60212    0.02852   -0.27129
 58 O    -2.60212    0.02852   -0.27129
 59 O     0.00000   -0.06391    2.45535
 60 O     0.00000   -0.01258    0.04313
 61 Mo   -0.00000    0.11589   -0.02218
 62 Mo    0.00000   -0.01079   -0.01479
 63 O     0.00347    0.00065    0.00747
 64 O    -0.00347    0.00065    0.00747
 65 O    -0.00000    0.11041   -0.10625
 66 O    -0.00000    0.01360   -0.01384
 67 Mo    0.00000   -0.03467    0.33969
 68 Mo   -0.00000    0.02941    0.31089
 69 O    -0.01309   -0.01728   -0.10010
 70 O     0.01309   -0.01728   -0.10010
 71 O     0.00000   -0.06247   -0.26131
 72 O    -0.00000    0.03110    0.08162
 73 N     0.00000   -0.08546   -0.15127
 74 O    -0.00000    0.04417    0.11860
 75 N    -0.00000    0.20414    0.03082

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O                      
                  NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OOo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        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    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    3.066111   27.022999    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.569798   25.899698    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.814316   24.833220    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.382825   24.846289    ( 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  08:31:08  -2.28   +inf  -638.710955    3      1      
iter:   2  08:33:15  -3.08  -3.28  -638.716107    3      1      
iter:   3  08:35:22  -3.45  -2.83  -638.770099    3      1      
iter:   4  08:37:29  -3.80  -2.74  -638.703476    2      1      
iter:   5  08:39:37  -3.93  -3.29  -638.693613    3      1      
iter:   6  08:41:46  -4.29  -3.83  -638.696660    3      1      
iter:   7  08:43:52  -4.10  -3.78  -638.693721    3      1      
iter:   8  08:45:59  -4.65  -4.03  -638.693739    2      1      
iter:   9  08:48:07  -4.91  -3.94  -638.702097    3      1      
iter:  10  08:50:15  -5.08  -3.37  -638.694015    2      1      
iter:  11  08:52:21  -5.21  -3.72  -638.694553    3      1      
iter:  12  08:54:28  -5.20  -4.31  -638.694199    2      1      
iter:  13  08:56:36  -5.70  -4.59  -638.693901    2      1      
iter:  14  08:58:43  -5.84  -4.38  -638.694319    2      1      
iter:  15  09:00:51  -6.25  -4.76  -638.694151    2      1      
iter:  16  09:02:59  -6.71  -4.78  -638.694289    2      1      
iter:  17  09:05:06  -6.61  -4.71  -638.694424    2      1      
iter:  18  09:07:14  -6.99  -4.71  -638.694270    2      1      
iter:  19  09:09:19  -7.43  -5.15  -638.694383    2      1      

Converged after 19 iterations.

Dipole moment: (-59.249661, -45.152622, -1.109270) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +210.241700
Potential:     -418.611147
External:        +0.000000
XC:            -443.143184
Entropy (-ST):   -1.298062
Local:          +13.467279
--------------------------
Free energy:   -639.343414
Extrapolated:  -638.694383

Fermi level: -5.92470

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.79475    0.04761
  0   322     -5.78029    0.04242
  0   323     -5.73579    0.02919
  0   324     -5.73400    0.02874

  1   321     -6.03922    0.33717
  1   322     -6.01910    0.31996
  1   323     -5.98959    0.29189
  1   324     -5.96756    0.26913



Forces in eV/Ang:
  0 O    -0.00000    0.00740    0.80851
  1 Mo    0.00000   -0.02364   -3.09503
  2 Mo    0.00000   -0.00325    2.34430
  3 O     2.46403    0.00055   -0.42172
  4 O    -2.46403    0.00055   -0.42172
  5 O     0.00000   -0.01451    2.34314
  6 O    -0.00000    0.00266   -3.02612
  7 Mo    0.00000   -0.16907   -0.17461
  8 Mo   -0.00000    0.05772   -0.20169
  9 O     2.62469    0.02158   -0.24468
 10 O    -2.62469    0.02158   -0.24468
 11 O     0.00000   -0.02691    2.22309
 12 O    -0.00000    0.02288    0.05184
 13 Mo    0.00000   -0.10518    0.03543
 14 Mo   -0.00000    0.02343    0.00261
 15 O    -0.00528   -0.00539    0.00483
 16 O     0.00528   -0.00539    0.00483
 17 O     0.00000   -0.16431    0.26134
 18 O    -0.00000    0.00495   -0.04236
 19 Mo    0.00000   -0.01413    0.30407
 20 Mo   -0.00000    0.09243   -1.14046
 21 O    -0.10403    0.14600    0.17180
 22 O     0.10403    0.14600    0.17180
 23 O     0.00000   -0.01218   -0.31951
 24 O     0.00000   -0.00192    0.80398
 25 Mo    0.00000   -0.00960   -3.13106
 26 Mo    0.00000   -0.00184    2.35724
 27 O     2.46830   -0.00018   -0.42313
 28 O    -2.46830   -0.00018   -0.42313
 29 O    -0.00000    0.00735    2.32722
 30 O     0.00000   -0.01805   -3.01084
 31 Mo   -0.00000    0.26199   -0.09118
 32 Mo    0.00000   -0.01328   -0.01952
 33 O     2.61263   -0.02727   -0.26459
 34 O    -2.61263   -0.02727   -0.26459
 35 O    -0.00000    0.03436    2.21553
 36 O     0.00000   -0.02569    0.07706
 37 Mo    0.00000    0.00258   -0.02639
 38 Mo    0.00000   -0.00756    0.01221
 39 O     0.00314   -0.00764    0.01052
 40 O    -0.00314   -0.00764    0.01052
 41 O     0.00000   -0.02761    0.56285
 42 O     0.00000   -0.00850   -0.05935
 43 Mo   -0.00000    0.00718    0.20516
 44 Mo    0.00000   -0.41135   -0.18666
 45 O    -0.01869   -0.03398   -0.04630
 46 O     0.01869   -0.03398   -0.04630
 47 O    -0.00000    0.05172   -0.13754
 48 O     0.00000   -0.00281    0.79506
 49 Mo   -0.00000    0.01934   -3.11816
 50 Mo   -0.00000    0.00465    2.33784
 51 O     2.46383   -0.00001   -0.42453
 52 O    -2.46383   -0.00001   -0.42453
 53 O    -0.00000    0.02324    2.33852
 54 O    -0.00000    0.00571   -3.00455
 55 Mo    0.00000   -0.03298    0.12535
 56 Mo    0.00000   -0.02269   -0.07000
 57 O     2.60207    0.02851   -0.27148
 58 O    -2.60207    0.02851   -0.27148
 59 O     0.00000   -0.06387    2.45549
 60 O     0.00000   -0.01234    0.04335
 61 Mo   -0.00000    0.11656   -0.02187
 62 Mo    0.00000   -0.01112   -0.01517
 63 O     0.00352    0.00074    0.00738
 64 O    -0.00352    0.00074    0.00738
 65 O    -0.00000    0.11071   -0.10664
 66 O    -0.00000    0.01395   -0.01400
 67 Mo    0.00000   -0.03205    0.34399
 68 Mo   -0.00000    0.02251    0.31150
 69 O    -0.00854   -0.01609   -0.10455
 70 O     0.00854   -0.01609   -0.10455
 71 O     0.00000   -0.06334   -0.26272
 72 O     0.00000   -0.02935   -0.05769
 73 N     0.00000   -0.08016   -0.13305
 74 O    -0.00000    0.07801    0.11445
 75 N    -0.00000    0.20343    0.02651

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O                      
                  NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OOo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        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    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    3.104276   27.024043    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.589779   25.907504    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.823861   24.832308    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.394929   24.847816    ( 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  09:23:36  -2.30   +inf  -638.706236    3      1      
iter:   2  09:25:43  -3.09  -3.13  -638.751066    3      1      
iter:   3  09:27:50  -3.49  -2.79  -638.709098    2      1      
iter:   4  09:29:58  -3.78  -2.87  -638.717440    3      1      
iter:   5  09:32:06  -3.97  -3.03  -638.693384    3      1      
iter:   6  09:34:14  -4.15  -3.79  -638.695002    2      1      
iter:   7  09:36:21  -4.10  -3.86  -638.693517    3      1      
iter:   8  09:38:28  -4.66  -4.04  -638.694575    3      1      
iter:   9  09:40:37  -5.01  -3.87  -638.692529    2      1      
iter:  10  09:42:44  -5.09  -3.73  -638.696138    3      1      
iter:  11  09:44:51  -5.14  -3.79  -638.693368    3      1      
iter:  12  09:46:58  -5.64  -4.12  -638.694305    2      1      
iter:  13  09:49:05  -6.02  -4.31  -638.693454    2      1      
iter:  14  09:51:14  -6.18  -4.38  -638.693951    2      1      
iter:  15  09:53:23  -6.49  -4.39  -638.693747    2      1      
iter:  16  09:55:30  -6.81  -4.76  -638.693792    2      1      
iter:  17  09:57:37  -6.86  -4.88  -638.693995    2      1      
iter:  18  09:59:47  -6.89  -4.76  -638.693566    2      1      
iter:  19  10:01:51  -7.14  -4.56  -638.693806    2      1      
iter:  20  10:03:54  -7.45  -5.06  -638.693834    2      1      

Converged after 20 iterations.

Dipole moment: (-59.249670, -45.160081, -1.113615) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +210.268385
Potential:     -418.621146
External:        +0.000000
XC:            -443.157740
Entropy (-ST):   -1.298738
Local:          +13.466037
--------------------------
Free energy:   -639.343203
Extrapolated:  -638.693834

Fermi level: -5.92871

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.79894    0.04768
  0   322     -5.78449    0.04249
  0   323     -5.73968    0.02916
  0   324     -5.73796    0.02873

  1   321     -6.04331    0.33724
  1   322     -6.02324    0.32007
  1   323     -5.99346    0.29175
  1   324     -5.97127    0.26881



Forces in eV/Ang:
  0 O    -0.00000    0.00741    0.80844
  1 Mo    0.00000   -0.02369   -3.09492
  2 Mo    0.00000   -0.00322    2.34462
  3 O     2.46457    0.00055   -0.42160
  4 O    -2.46457    0.00055   -0.42160
  5 O     0.00000   -0.01453    2.34327
  6 O    -0.00000    0.00269   -3.02591
  7 Mo    0.00000   -0.16905   -0.17446
  8 Mo   -0.00000    0.05777   -0.20128
  9 O     2.62469    0.02154   -0.24464
 10 O    -2.62469    0.02154   -0.24464
 11 O     0.00000   -0.02689    2.22296
 12 O    -0.00000    0.02285    0.05132
 13 Mo    0.00000   -0.10609    0.03655
 14 Mo   -0.00000    0.02339    0.00273
 15 O    -0.00522   -0.00538    0.00485
 16 O     0.00522   -0.00538    0.00485
 17 O     0.00000   -0.16308    0.26178
 18 O    -0.00000    0.00527   -0.04251
 19 Mo    0.00000   -0.01495    0.30576
 20 Mo   -0.00000    0.09488   -1.14354
 21 O    -0.10441    0.14542    0.17218
 22 O     0.10441    0.14542    0.17218
 23 O     0.00000   -0.01327   -0.31909
 24 O     0.00000   -0.00195    0.80388
 25 Mo    0.00000   -0.00951   -3.13097
 26 Mo    0.00000   -0.00183    2.35758
 27 O     2.46882   -0.00017   -0.42302
 28 O    -2.46882   -0.00017   -0.42302
 29 O    -0.00000    0.00734    2.32743
 30 O     0.00000   -0.01804   -3.01062
 31 Mo   -0.00000    0.26196   -0.09096
 32 Mo    0.00000   -0.01333   -0.01948
 33 O     2.61264   -0.02723   -0.26453
 34 O    -2.61264   -0.02723   -0.26453
 35 O    -0.00000    0.03434    2.21520
 36 O     0.00000   -0.02586    0.07701
 37 Mo    0.00000    0.00394   -0.02556
 38 Mo    0.00000   -0.00745    0.01329
 39 O     0.00326   -0.00765    0.01049
 40 O    -0.00326   -0.00765    0.01049
 41 O     0.00000   -0.02983    0.56109
 42 O     0.00000   -0.00861   -0.06002
 43 Mo   -0.00000    0.00891    0.20499
 44 Mo    0.00000   -0.38927   -0.20065
 45 O    -0.02323   -0.03577   -0.03977
 46 O     0.02323   -0.03577   -0.03977
 47 O    -0.00000    0.05200   -0.13802
 48 O     0.00000   -0.00280    0.79498
 49 Mo   -0.00000    0.01931   -3.11803
 50 Mo   -0.00000    0.00462    2.33816
 51 O     2.46435   -0.00004   -0.42441
 52 O    -2.46435   -0.00004   -0.42441
 53 O    -0.00000    0.02326    2.33875
 54 O    -0.00000    0.00569   -3.00429
 55 Mo    0.00000   -0.03299    0.12554
 56 Mo    0.00000   -0.02265   -0.07006
 57 O     2.60206    0.02851   -0.27142
 58 O    -2.60206    0.02851   -0.27142
 59 O     0.00000   -0.06388    2.45531
 60 O     0.00000   -0.01221    0.04347
 61 Mo   -0.00000    0.11705   -0.02095
 62 Mo    0.00000   -0.01139   -0.01486
 63 O     0.00345    0.00087    0.00720
 64 O    -0.00345    0.00087    0.00720
 65 O    -0.00000    0.11095   -0.10695
 66 O    -0.00000    0.01441   -0.01392
 67 Mo    0.00000   -0.02946    0.34836
 68 Mo   -0.00000    0.01531    0.31297
 69 O    -0.00386   -0.01525   -0.10942
 70 O     0.00386   -0.01525   -0.10942
 71 O     0.00000   -0.06444   -0.26463
 72 O     0.00000   -0.01779   -0.01076
 73 N     0.00000   -0.03060   -0.09454
 74 O    -0.00000    0.09798    0.10421
 75 N    -0.00000    0.22830    0.04360

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O                      
                  NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OOo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        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    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    3.144223   27.026098    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.610053   25.914743    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.836026   24.833743    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.408542   24.851238    ( 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  10:14:22  -2.24   +inf  -638.766832    4      1      
iter:   2  10:16:30  -2.81  -2.80  -639.436863    3      1      
iter:   3  10:18:37  -3.16  -2.12  -638.775961    4      1      
iter:   4  10:20:44  -3.58  -2.72  -638.728423    3      1      
iter:   5  10:22:52  -3.73  -2.99  -638.711893    3      1      
iter:   6  10:25:00  -3.79  -3.12  -638.690887    3      1      
iter:   7  10:27:07  -4.18  -3.46  -638.691501    2      1      
iter:   8  10:29:14  -4.57  -3.79  -638.693760    3      1      
iter:   9  10:31:23  -4.52  -3.89  -638.693335    3      1      
iter:  10  10:33:30  -4.92  -3.91  -638.692399    3      1      
iter:  11  10:35:37  -4.99  -3.76  -638.694452    3      1      
iter:  12  10:37:44  -5.17  -3.83  -638.691243    3      1      
iter:  13  10:39:51  -5.32  -3.73  -638.694444    3      1      
iter:  14  10:41:59  -5.70  -3.88  -638.692589    2      1      
iter:  15  10:44:06  -6.05  -4.50  -638.692854    2      1      
iter:  16  10:46:13  -6.17  -4.57  -638.692338    2      1      
iter:  17  10:48:20  -6.55  -4.35  -638.692554    2      1      
iter:  18  10:50:29  -6.63  -4.60  -638.692793    2      1      
iter:  19  10:52:33  -6.94  -4.82  -638.692731    2      1      
iter:  20  10:54:36  -7.11  -4.91  -638.692904    2      1      
iter:  21  10:56:36  -7.27  -4.81  -638.692807    2      1      
iter:  22  10:58:34  -7.63  -5.02  -638.692844    2      1      

Converged after 22 iterations.

Dipole moment: (-59.249704, -45.167908, -1.123797) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.932201
Potential:     -418.350526
External:        +0.000000
XC:            -443.091448
Entropy (-ST):   -1.299686
Local:          +13.466772
--------------------------
Free energy:   -639.342687
Extrapolated:  -638.692844

Fermi level: -5.93886

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.80890    0.04761
  0   322     -5.79490    0.04258
  0   323     -5.75032    0.02928
  0   324     -5.74803    0.02870

  1   321     -6.05377    0.33749
  1   322     -6.03337    0.32006
  1   323     -6.00372    0.29187
  1   324     -5.98145    0.26884



Forces in eV/Ang:
  0 O    -0.00000    0.00741    0.80891
  1 Mo    0.00000   -0.02375   -3.09614
  2 Mo    0.00000   -0.00322    2.34350
  3 O     2.46378    0.00054   -0.42194
  4 O    -2.46378    0.00054   -0.42194
  5 O     0.00000   -0.01455    2.34297
  6 O    -0.00000    0.00271   -3.02644
  7 Mo    0.00000   -0.16901   -0.17461
  8 Mo   -0.00000    0.05784   -0.20122
  9 O     2.62477    0.02149   -0.24457
 10 O    -2.62477    0.02149   -0.24457
 11 O     0.00000   -0.02687    2.22385
 12 O    -0.00000    0.02279    0.05122
 13 Mo    0.00000   -0.10727    0.03708
 14 Mo   -0.00000    0.02340    0.00204
 15 O    -0.00514   -0.00529    0.00494
 16 O     0.00514   -0.00529    0.00494
 17 O     0.00000   -0.16136    0.26139
 18 O    -0.00000    0.00563   -0.04303
 19 Mo    0.00000   -0.01653    0.30852
 20 Mo   -0.00000    0.09687   -1.14422
 21 O    -0.10455    0.14475    0.17204
 22 O     0.10455    0.14475    0.17204
 23 O     0.00000   -0.01473   -0.31944
 24 O     0.00000   -0.00198    0.80431
 25 Mo    0.00000   -0.00945   -3.13222
 26 Mo    0.00000   -0.00183    2.35649
 27 O     2.46808   -0.00018   -0.42337
 28 O    -2.46808   -0.00018   -0.42337
 29 O    -0.00000    0.00732    2.32722
 30 O     0.00000   -0.01797   -3.01122
 31 Mo   -0.00000    0.26186   -0.09106
 32 Mo    0.00000   -0.01341   -0.01974
 33 O     2.61274   -0.02719   -0.26447
 34 O    -2.61274   -0.02719   -0.26447
 35 O    -0.00000    0.03434    2.21551
 36 O     0.00000   -0.02609    0.07758
 37 Mo    0.00000    0.00526   -0.02494
 38 Mo    0.00000   -0.00728    0.01389
 39 O     0.00357   -0.00776    0.01070
 40 O    -0.00357   -0.00776    0.01070
 41 O     0.00000   -0.03232    0.56077
 42 O     0.00000   -0.00874   -0.06100
 43 Mo   -0.00000    0.01110    0.20566
 44 Mo    0.00000   -0.36262   -0.16934
 45 O    -0.02946   -0.03638   -0.03074
 46 O     0.02946   -0.03638   -0.03074
 47 O    -0.00000    0.05267   -0.14041
 48 O     0.00000   -0.00279    0.79543
 49 Mo   -0.00000    0.01933   -3.11923
 50 Mo   -0.00000    0.00464    2.33703
 51 O     2.46360   -0.00003   -0.42475
 52 O    -2.46360   -0.00003   -0.42475
 53 O    -0.00000    0.02329    2.33854
 54 O    -0.00000    0.00562   -3.00479
 55 Mo    0.00000   -0.03293    0.12540
 56 Mo    0.00000   -0.02259   -0.07055
 57 O     2.60212    0.02851   -0.27136
 58 O    -2.60212    0.02851   -0.27136
 59 O     0.00000   -0.06391    2.45590
 60 O     0.00000   -0.01201    0.04419
 61 Mo   -0.00000    0.11817   -0.02056
 62 Mo    0.00000   -0.01181   -0.01523
 63 O     0.00368    0.00102    0.00730
 64 O    -0.00368    0.00102    0.00730
 65 O    -0.00000    0.11109   -0.10773
 66 O    -0.00000    0.01489   -0.01357
 67 Mo    0.00000   -0.02664    0.35564
 68 Mo    0.00000    0.00754    0.31735
 69 O     0.00010   -0.01603   -0.11347
 70 O    -0.00010   -0.01603   -0.11347
 71 O     0.00000   -0.06578   -0.26824
 72 O     0.00000   -0.17601   -0.12794
 73 N    -0.00000    0.13605    0.08000
 74 O    -0.00000    0.04895    0.06634
 75 N    -0.00000    0.18951   -0.02746

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O                      
                  NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OOo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        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    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    3.141153   27.026452    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.611067   25.914177    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.838186   24.834499    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.409459   24.851920    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:04:45  -4.10   +inf  -638.691236    3      1      
iter:   2  11:06:53  -3.62  -3.06  -639.020625    3      1      
iter:   3  11:09:00  -3.85  -2.39  -638.691955    3      1      
iter:   4  11:11:07  -4.49  -3.32  -638.695552    3      1      
iter:   5  11:13:15  -5.16  -3.64  -638.694160    3      1      
iter:   6  11:15:23  -5.29  -4.22  -638.693057    2      1      
iter:   7  11:17:30  -5.38  -4.36  -638.693201    2      1      
iter:   8  11:19:38  -5.69  -4.67  -638.693685    2      1      
iter:   9  11:21:46  -5.98  -4.50  -638.693292    2      1      
iter:  10  11:23:54  -6.15  -4.86  -638.693563    2      1      
iter:  11  11:26:01  -6.40  -4.74  -638.693127    2      1      
iter:  12  11:28:09  -6.91  -4.61  -638.693514    2      1      
iter:  13  11:30:16  -7.03  -4.76  -638.693476    2      1      
iter:  14  11:32:24  -7.22  -4.96  -638.693277    2      1      
iter:  15  11:34:32  -7.63  -5.03  -638.693393    2      1      

Converged after 15 iterations.

Dipole moment: (-59.249700, -45.168640, -1.122652) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +209.908700
Potential:     -418.328474
External:        +0.000000
XC:            -443.092928
Entropy (-ST):   -1.300267
Local:          +13.469442
--------------------------
Free energy:   -639.343526
Extrapolated:  -638.693393

Fermi level: -5.93753

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.80775    0.04767
  0   322     -5.79369    0.04262
  0   323     -5.74906    0.02930
  0   324     -5.74672    0.02871

  1   321     -6.05241    0.33746
  1   322     -6.03207    0.32008
  1   323     -6.00227    0.29175
  1   324     -5.98029    0.26902



Forces in eV/Ang:
  0 O    -0.00000    0.00742    0.80861
  1 Mo    0.00000   -0.02374   -3.09541
  2 Mo    0.00000   -0.00321    2.34441
  3 O     2.46434    0.00054   -0.42157
  4 O    -2.46434    0.00054   -0.42157
  5 O     0.00000   -0.01453    2.34314
  6 O    -0.00000    0.00270   -3.02583
  7 Mo    0.00000   -0.16907   -0.17452
  8 Mo   -0.00000    0.05783   -0.20127
  9 O     2.62467    0.02149   -0.24465
 10 O    -2.62467    0.02149   -0.24465
 11 O     0.00000   -0.02689    2.22344
 12 O    -0.00000    0.02292    0.05115
 13 Mo    0.00000   -0.10721    0.03706
 14 Mo   -0.00000    0.02330    0.00226
 15 O    -0.00525   -0.00528    0.00475
 16 O     0.00525   -0.00528    0.00475
 17 O     0.00000   -0.16116    0.26069
 18 O    -0.00000    0.00569   -0.04331
 19 Mo    0.00000   -0.01626    0.30776
 20 Mo   -0.00000    0.09648   -1.14196
 21 O    -0.10453    0.14484    0.17166
 22 O     0.10453    0.14484    0.17166
 23 O     0.00000   -0.01470   -0.31921
 24 O     0.00000   -0.00198    0.80402
 25 Mo    0.00000   -0.00945   -3.13147
 26 Mo    0.00000   -0.00183    2.35739
 27 O     2.46863   -0.00017   -0.42301
 28 O    -2.46863   -0.00017   -0.42301
 29 O    -0.00000    0.00731    2.32740
 30 O     0.00000   -0.01803   -3.01060
 31 Mo   -0.00000    0.26197   -0.09098
 32 Mo    0.00000   -0.01340   -0.01976
 33 O     2.61260   -0.02719   -0.26454
 34 O    -2.61260   -0.02719   -0.26454
 35 O    -0.00000    0.03432    2.21515
 36 O     0.00000   -0.02608    0.07738
 37 Mo    0.00000    0.00454   -0.02504
 38 Mo    0.00000   -0.00726    0.01384
 39 O     0.00356   -0.00783    0.01052
 40 O    -0.00356   -0.00783    0.01052
 41 O     0.00000   -0.03209    0.56196
 42 O     0.00000   -0.00873   -0.06117
 43 Mo   -0.00000    0.01123    0.20493
 44 Mo    0.00000   -0.35342   -0.13902
 45 O    -0.03172   -0.03596   -0.02880
 46 O     0.03172   -0.03596   -0.02880
 47 O    -0.00000    0.05250   -0.14014
 48 O     0.00000   -0.00280    0.79513
 49 Mo   -0.00000    0.01932   -3.11850
 50 Mo   -0.00000    0.00464    2.33794
 51 O     2.46415   -0.00004   -0.42439
 52 O    -2.46415   -0.00004   -0.42439
 53 O    -0.00000    0.02328    2.33871
 54 O    -0.00000    0.00568   -3.00418
 55 Mo    0.00000   -0.03298    0.12554
 56 Mo    0.00000   -0.02261   -0.07063
 57 O     2.60200    0.02851   -0.27141
 58 O    -2.60200    0.02851   -0.27141
 59 O     0.00000   -0.06388    2.45565
 60 O     0.00000   -0.01207    0.04408
 61 Mo   -0.00000    0.11891   -0.02083
 62 Mo    0.00000   -0.01172   -0.01509
 63 O     0.00365    0.00107    0.00706
 64 O    -0.00365    0.00107    0.00706
 65 O    -0.00000    0.11127   -0.10777
 66 O    -0.00000    0.01483   -0.01367
 67 Mo    0.00000   -0.02667    0.35588
 68 Mo    0.00000    0.00594    0.31884
 69 O    -0.00013   -0.01656   -0.11429
 70 O     0.00013   -0.01656   -0.11429
 71 O     0.00000   -0.06585   -0.26813
 72 O     0.00000   -0.16474   -0.07049
 73 N    -0.00000    0.06304    0.04304
 74 O    -0.00000    0.01187    0.03800
 75 N    -0.00000    0.21770   -0.05170

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O                      
                  NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OOo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        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    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    3.154341   27.028251    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.624546   25.918148    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.847151   24.833613    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.418306   24.852810    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:46:45  -2.94   +inf  -638.691933    3      1      
iter:   2  11:48:52  -3.79  -3.55  -638.717234    3      1      
iter:   3  11:50:59  -4.23  -3.03  -638.692138    3      1      
iter:   4  11:53:07  -4.51  -3.43  -638.697981    3      1      
iter:   5  11:55:14  -4.59  -3.52  -638.694994    3      1      
iter:   6  11:57:22  -4.52  -3.78  -638.693707    2      1      
iter:   7  11:59:29  -4.81  -4.22  -638.693186    2      1      
iter:   8  12:01:36  -5.04  -4.23  -638.695239    2      1      
iter:   9  12:03:43  -5.34  -3.88  -638.693847    2      1      
iter:  10  12:05:51  -5.82  -4.45  -638.693696    2      1      
iter:  11  12:07:59  -6.05  -4.60  -638.693789    2      1      
iter:  12  12:10:08  -6.39  -4.54  -638.693365    2      1      
iter:  13  12:12:16  -6.55  -4.47  -638.693356    2      1      
iter:  14  12:14:23  -6.72  -4.63  -638.694131    2      1      
iter:  15  12:16:32  -6.92  -4.28  -638.693527    2      1      
iter:  16  12:18:39  -7.27  -5.09  -638.693460    2      1      
iter:  17  12:20:46  -7.18  -4.90  -638.693676    2      1      
iter:  18  12:22:53  -7.61  -4.92  -638.693494    2      1      

Converged after 18 iterations.

Dipole moment: (-59.249665, -45.173815, -1.118532) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +210.085864
Potential:     -418.461718
External:        +0.000000
XC:            -443.135741
Entropy (-ST):   -1.301074
Local:          +13.468639
--------------------------
Free energy:   -639.344031
Extrapolated:  -638.693494

Fermi level: -5.93337

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.80368    0.04771
  0   322     -5.78976    0.04270
  0   323     -5.74472    0.02925
  0   324     -5.74258    0.02871

  1   321     -6.04839    0.33757
  1   322     -6.02808    0.32023
  1   323     -5.99808    0.29171
  1   324     -5.97610    0.26899



Forces in eV/Ang:
  0 O    -0.00000    0.00741    0.80842
  1 Mo    0.00000   -0.02376   -3.09483
  2 Mo    0.00000   -0.00321    2.34462
  3 O     2.46458    0.00054   -0.42153
  4 O    -2.46458    0.00054   -0.42153
  5 O     0.00000   -0.01457    2.34328
  6 O    -0.00000    0.00273   -3.02606
  7 Mo    0.00000   -0.16902   -0.17444
  8 Mo   -0.00000    0.05786   -0.20110
  9 O     2.62494    0.02146   -0.24440
 10 O    -2.62494    0.02146   -0.24440
 11 O     0.00000   -0.02689    2.22385
 12 O    -0.00000    0.02294    0.05127
 13 Mo    0.00000   -0.10782    0.03848
 14 Mo   -0.00000    0.02326    0.00343
 15 O    -0.00516   -0.00527    0.00542
 16 O     0.00516   -0.00527    0.00542
 17 O     0.00000   -0.15972    0.26118
 18 O    -0.00000    0.00610   -0.04290
 19 Mo    0.00000   -0.01672    0.30757
 20 Mo   -0.00000    0.09616   -1.14104
 21 O    -0.10519    0.14429    0.17135
 22 O     0.10519    0.14429    0.17135
 23 O     0.00000   -0.01532   -0.31850
 24 O     0.00000   -0.00199    0.80383
 25 Mo    0.00000   -0.00943   -3.13091
 26 Mo    0.00000   -0.00182    2.35763
 27 O     2.46888   -0.00017   -0.42297
 28 O    -2.46888   -0.00017   -0.42297
 29 O    -0.00000    0.00731    2.32757
 30 O     0.00000   -0.01801   -3.01084
 31 Mo   -0.00000    0.26190   -0.09081
 32 Mo    0.00000   -0.01340   -0.01973
 33 O     2.61285   -0.02717   -0.26431
 34 O    -2.61285   -0.02717   -0.26431
 35 O    -0.00000    0.03431    2.21542
 36 O     0.00000   -0.02614    0.07766
 37 Mo    0.00000    0.00512   -0.02360
 38 Mo    0.00000   -0.00717    0.01561
 39 O     0.00372   -0.00786    0.01119
 40 O    -0.00372   -0.00786    0.01119
 41 O     0.00000   -0.03316    0.56283
 42 O     0.00000   -0.00922   -0.06115
 43 Mo   -0.00000    0.01298    0.20304
 44 Mo    0.00000   -0.32286   -0.14260
 45 O    -0.03656   -0.03615   -0.02443
 46 O     0.03656   -0.03615   -0.02443
 47 O    -0.00000    0.05229   -0.14045
 48 O     0.00000   -0.00279    0.79494
 49 Mo   -0.00000    0.01934   -3.11791
 50 Mo   -0.00000    0.00463    2.33812
 51 O     2.46440   -0.00004   -0.42435
 52 O    -2.46440   -0.00004   -0.42435
 53 O    -0.00000    0.02329    2.33890
 54 O    -0.00000    0.00564   -3.00437
 55 Mo    0.00000   -0.03297    0.12565
 56 Mo    0.00000   -0.02258   -0.07076
 57 O     2.60224    0.02852   -0.27118
 58 O    -2.60224    0.02852   -0.27118
 59 O     0.00000   -0.06386    2.45599
 60 O     0.00000   -0.01198    0.04469
 61 Mo   -0.00000    0.11945   -0.01936
 62 Mo    0.00000   -0.01191   -0.01391
 63 O     0.00368    0.00121    0.00761
 64 O    -0.00368    0.00121    0.00761
 65 O    -0.00000    0.11186   -0.10770
 66 O    -0.00000    0.01534   -0.01339
 67 Mo    0.00000   -0.02408    0.35605
 68 Mo    0.00000    0.00024    0.31985
 69 O     0.00456   -0.01614   -0.12127
 70 O    -0.00456   -0.01614   -0.12127
 71 O     0.00000   -0.06679   -0.26966
 72 O     0.00000   -0.08108   -0.00286
 73 N     0.00000   -0.06383   -0.04194
 74 O     0.00000   -0.01560    0.00845
 75 N    -0.00000    0.30058   -0.02403

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
                                   
            O     NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OOo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        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    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    3.141059   27.029010    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.620513   25.916287    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.846678   24.831075    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.417349   24.851703    ( 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  12:37:52  -3.26   +inf  -638.693188    3      1      
iter:   2  12:40:00  -3.89  -3.50  -638.694861    3      1      
iter:   3  12:42:08  -4.12  -3.07  -638.719665    3      1      
iter:   4  12:44:16  -4.41  -3.03  -638.695323    3      1      
iter:   5  12:46:24  -4.77  -3.91  -638.695933    3      1      
iter:   6  12:48:31  -4.97  -4.01  -638.694592    2      1      
iter:   7  12:50:40  -5.02  -4.14  -638.695552    2      1      
iter:   8  12:52:48  -5.30  -4.10  -638.694796    2      1      
iter:   9  12:54:56  -5.73  -4.37  -638.695504    2      1      
iter:  10  12:57:03  -5.72  -4.28  -638.695219    2      1      
iter:  11  12:59:12  -6.11  -4.50  -638.694707    2      1      
iter:  12  13:01:21  -6.51  -4.58  -638.694992    2      1      
iter:  13  13:03:29  -6.93  -4.88  -638.694890    2      1      
iter:  14  13:05:36  -7.13  -5.16  -638.694961    2      1      
iter:  15  13:07:45  -7.29  -5.00  -638.694694    2      1      
