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

User:   hao@node424.cluster
Date:   Sat Jan  8 11:08:58 2022
Arch:   x86_64
Pid:    28993
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: 141.93 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               
            O    O                 
                 NN                
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    1.863770   26.350972    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.033224   25.193539    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.612593   25.687482    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.766931   24.808810    ( 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  11:12:14  +0.95   +inf  -773.192750    2      1      
iter:   2  11:14:39  +0.14  -0.93  -730.148180    36     1      
iter:   3  11:17:03  +0.28  -0.99  -655.891337    36     1      
iter:   4  11:19:28  +0.39  -1.19  -684.082410    38     1      
iter:   5  11:21:52  -0.32  -1.18  -648.287371    36     1      
iter:   6  11:24:17  -0.79  -1.33  -642.632558    37     1      
iter:   7  11:26:41  -1.03  -1.39  -648.274794    3      1      
iter:   8  11:29:05  -1.47  -1.33  -640.107429    3      1      
iter:   9  11:31:30  -1.67  -1.45  -640.937681    35     1      
iter:  10  11:33:54  -1.36  -1.46  -642.078065    35     1      
iter:  11  11:36:18  -1.43  -1.60  -640.040569    3      1      
iter:  12  11:38:42  -1.80  -1.78  -640.740463    3      1      
iter:  13  11:41:06  -1.77  -1.84  -642.196810    2      1      
iter:  14  11:43:30  -1.90  -1.73  -639.448916    4      1      
iter:  15  11:45:54  -2.04  -2.04  -639.031895    3      1      
iter:  16  11:48:19  -2.50  -2.30  -639.019789    3      1      
iter:  17  11:50:44  -2.74  -2.32  -638.980901    3      1      
iter:  18  11:53:08  -2.61  -2.46  -639.051177    3      1      
iter:  19  11:55:32  -3.10  -2.46  -638.969115    3      1      
iter:  20  11:57:56  -3.28  -2.53  -638.941151    3      1      
iter:  21  12:00:21  -3.37  -2.65  -638.940970    3      1      
iter:  22  12:02:45  -3.51  -2.66  -638.930059    3      1      
iter:  23  12:05:10  -3.58  -2.88  -638.921690    3      1      
iter:  24  12:07:34  -3.71  -2.91  -638.920756    3      1      
iter:  25  12:09:58  -4.23  -3.12  -638.916954    3      1      
iter:  26  12:12:22  -4.27  -3.22  -638.915175    2      1      
iter:  27  12:14:47  -4.49  -3.29  -638.916146    3      1      
iter:  28  12:17:12  -4.66  -3.40  -638.915456    2      1      
iter:  29  12:19:36  -4.83  -3.51  -638.916147    2      1      
iter:  30  12:22:00  -5.26  -3.63  -638.915927    2      1      
iter:  31  12:24:25  -5.59  -3.76  -638.915579    2      1      
iter:  32  12:26:49  -5.78  -3.74  -638.916214    3      1      
iter:  33  12:29:13  -6.03  -3.81  -638.915900    2      1      
iter:  34  12:31:37  -5.87  -3.92  -638.916080    2      1      
iter:  35  12:34:02  -6.00  -4.04  -638.915672    2      1      
iter:  36  12:36:27  -6.00  -4.09  -638.916249    2      1      
iter:  37  12:38:51  -6.20  -4.26  -638.916042    2      1      
iter:  38  12:41:15  -6.83  -4.48  -638.916113    2      1      
iter:  39  12:43:40  -7.10  -4.47  -638.915947    2      1      
iter:  40  12:46:04  -7.16  -4.44  -638.915955    2      1      
iter:  41  12:48:28  -7.64  -4.73  -638.915981    2      1      

Converged after 41 iterations.

Dipole moment: (-59.248061, -45.360953, -0.538274) |e|*Ang

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

Kinetic:       +219.746100
Potential:     -428.322747
External:        +0.000000
XC:            -443.082108
Entropy (-ST):   -1.342297
Local:          +13.413923
--------------------------
Free energy:   -639.587130
Extrapolated:  -638.915981

Fermi level: -5.37439

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.24609    0.04823
  0   322     -5.21401    0.03721
  0   323     -5.18588    0.02929
  0   324     -5.14076    0.01959

  1   321     -5.48185    0.33132
  1   322     -5.46868    0.31987
  1   323     -5.45717    0.30929
  1   324     -5.39131    0.24099



Forces in eV/Ang:
  0 O    -0.00000    0.00906    0.78760
  1 Mo    0.00000   -0.02060   -3.06855
  2 Mo    0.00000   -0.00310    2.34637
  3 O     2.47488    0.00081   -0.42239
  4 O    -2.47488    0.00081   -0.42239
  5 O     0.00000   -0.01609    2.33025
  6 O    -0.00000    0.00177   -3.02279
  7 Mo    0.00000   -0.16986   -0.17883
  8 Mo   -0.00000    0.05439   -0.16341
  9 O     2.62329    0.01969   -0.24489
 10 O    -2.62329    0.01969   -0.24489
 11 O     0.00000   -0.02661    2.21123
 12 O    -0.00000    0.01038    0.01396
 13 Mo    0.00000   -0.08764   -0.02065
 14 Mo   -0.00000    0.02148    0.01987
 15 O     0.02075   -0.00605    0.00406
 16 O    -0.02075   -0.00605    0.00406
 17 O     0.00000   -0.10985    0.16068
 18 O     0.00000   -0.02610   -0.03363
 19 Mo    0.00000   -0.02459    0.20148
 20 Mo   -0.00000    0.30577   -0.28808
 21 O    -0.09772    0.11704    0.12566
 22 O     0.09772    0.11704    0.12566
 23 O     0.00000   -0.11709   -0.10336
 24 O     0.00000   -0.00217    0.78238
 25 Mo    0.00000   -0.01166   -3.10792
 26 Mo    0.00000   -0.00231    2.35533
 27 O     2.47905    0.00066   -0.42361
 28 O    -2.47905    0.00066   -0.42361
 29 O    -0.00000    0.00900    2.31579
 30 O     0.00000   -0.01894   -3.00280
 31 Mo   -0.00000    0.26181   -0.08678
 32 Mo    0.00000   -0.01357    0.02462
 33 O     2.61794   -0.02724   -0.26784
 34 O    -2.61794   -0.02724   -0.26784
 35 O    -0.00000    0.03773    2.20948
 36 O     0.00000   -0.02801    0.04487
 37 Mo   -0.00000    0.12056    0.08301
 38 Mo    0.00000   -0.02011    0.09053
 39 O     0.00212   -0.01736   -0.00843
 40 O    -0.00212   -0.01736   -0.00843
 41 O     0.00000   -0.06701   -0.12989
 42 O    -0.00000    0.02014   -0.08758
 43 Mo   -0.00000    0.02519   -0.18006
 44 Mo    0.00000   -0.45549   -2.92557
 45 O     0.11560   -0.15898    0.18331
 46 O    -0.11560   -0.15898    0.18331
 47 O    -0.00000    0.05859   -0.07380
 48 O     0.00000   -0.00241    0.77630
 49 Mo   -0.00000    0.01738   -3.09400
 50 Mo   -0.00000    0.00452    2.33730
 51 O     2.47438   -0.00065   -0.42449
 52 O    -2.47438   -0.00065   -0.42449
 53 O    -0.00000    0.02260    2.32839
 54 O    -0.00000    0.00710   -2.99628
 55 Mo    0.00000   -0.03368    0.12536
 56 Mo    0.00000   -0.01494   -0.04382
 57 O     2.60178    0.02800   -0.27680
 58 O    -2.60178    0.02800   -0.27680
 59 O     0.00000   -0.06301    2.46020
 60 O     0.00000    0.00483    0.02139
 61 Mo   -0.00000    0.04272    0.00225
 62 Mo    0.00000   -0.01447   -0.01709
 63 O     0.00248    0.01473   -0.00259
 64 O    -0.00248    0.01473   -0.00259
 65 O    -0.00000    0.02702   -0.04196
 66 O    -0.00000    0.01705   -0.01733
 67 Mo    0.00000   -0.03169    0.06342
 68 Mo   -0.00000    0.03844    0.32477
 69 O    -0.02111   -0.03374    0.55375
 70 O     0.02111   -0.03374    0.55375
 71 O    -0.00000    0.05569   -0.16272
 72 O     0.00000   -0.17459   -0.10592
 73 N     0.00000   -0.00356    0.11598
 74 O    -0.00000    0.11927    1.39303
 75 N    -0.00000    0.46998   -0.00465

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    1.862580   26.352930    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.034084   25.197203    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.614623   25.691764    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.762118   24.806611    ( 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  13:33:29  -3.12   +inf  -638.977260    3      1      
iter:   2  13:35:53  -2.97  -2.78  -639.985184    4      1      
iter:   3  13:38:17  -3.23  -2.07  -638.995310    4      1      
iter:   4  13:40:42  -3.66  -2.72  -638.933492    3      1      
iter:   5  13:43:06  -4.19  -3.14  -638.920608    3      1      
iter:   6  13:45:30  -4.06  -3.53  -638.919762    2      1      
iter:   7  13:47:55  -4.45  -3.73  -638.918691    2      1      
iter:   8  13:50:19  -4.70  -3.88  -638.918185    2      1      
iter:   9  13:52:44  -4.84  -3.88  -638.920946    3      1      
iter:  10  13:55:09  -4.97  -3.63  -638.918246    3      1      
iter:  11  13:57:33  -5.14  -4.25  -638.918055    2      1      
iter:  12  13:59:57  -5.35  -4.33  -638.918555    2      1      
iter:  13  14:02:22  -5.60  -4.14  -638.918312    2      1      
iter:  14  14:04:46  -5.97  -4.54  -638.918136    2      1      
iter:  15  14:07:11  -6.15  -4.56  -638.918314    2      1      
iter:  16  14:09:36  -6.54  -4.69  -638.918199    2      1      
iter:  17  14:12:00  -6.80  -4.82  -638.918190    2      1      
iter:  18  14:14:24  -7.06  -4.70  -638.918283    2      1      
iter:  19  14:16:48  -7.47  -4.98  -638.918267    2      1      

Converged after 19 iterations.

Dipole moment: (-59.247904, -45.368829, -0.548527) |e|*Ang

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

Kinetic:       +219.049411
Potential:     -427.766189
External:        +0.000000
XC:            -442.937956
Entropy (-ST):   -1.341560
Local:          +13.407248
--------------------------
Free energy:   -639.589047
Extrapolated:  -638.918267

Fermi level: -5.38392

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.25577    0.04829
  0   322     -5.22373    0.03727
  0   323     -5.19547    0.02930
  0   324     -5.15071    0.01967

  1   321     -5.49140    0.33133
  1   322     -5.47826    0.31990
  1   323     -5.46631    0.30892
  1   324     -5.40100    0.24115



Forces in eV/Ang:
  0 O    -0.00000    0.00907    0.78891
  1 Mo    0.00000   -0.02070   -3.07040
  2 Mo    0.00000   -0.00308    2.34849
  3 O     2.47128    0.00080   -0.42362
  4 O    -2.47128    0.00080   -0.42362
  5 O     0.00000   -0.01603    2.32904
  6 O    -0.00000    0.00181   -3.02027
  7 Mo    0.00000   -0.16978   -0.17918
  8 Mo   -0.00000    0.05458   -0.16347
  9 O     2.62184    0.01967   -0.24547
 10 O    -2.62184    0.01967   -0.24547
 11 O     0.00000   -0.02663    2.20956
 12 O    -0.00000    0.01013    0.01327
 13 Mo    0.00000   -0.08740   -0.02085
 14 Mo   -0.00000    0.02132    0.02049
 15 O     0.02000   -0.00576    0.00437
 16 O    -0.02000   -0.00576    0.00437
 17 O     0.00000   -0.10967    0.16303
 18 O     0.00000   -0.02590   -0.03297
 19 Mo    0.00000   -0.02489    0.20438
 20 Mo   -0.00000    0.30528   -0.29337
 21 O    -0.09761    0.11770    0.12719
 22 O     0.09761    0.11770    0.12719
 23 O     0.00000   -0.11667   -0.10504
 24 O     0.00000   -0.00218    0.78369
 25 Mo    0.00000   -0.01164   -3.10980
 26 Mo    0.00000   -0.00236    2.35747
 27 O     2.47542    0.00066   -0.42481
 28 O    -2.47542    0.00066   -0.42481
 29 O    -0.00000    0.00894    2.31466
 30 O     0.00000   -0.01894   -3.00050
 31 Mo   -0.00000    0.26179   -0.08712
 32 Mo    0.00000   -0.01360    0.02444
 33 O     2.61647   -0.02720   -0.26822
 34 O    -2.61647   -0.02720   -0.26822
 35 O    -0.00000    0.03762    2.20728
 36 O     0.00000   -0.02770    0.04427
 37 Mo   -0.00000    0.12069    0.08308
 38 Mo    0.00000   -0.01981    0.09148
 39 O     0.00148   -0.01800   -0.00828
 40 O    -0.00148   -0.01800   -0.00828
 41 O     0.00000   -0.07118   -0.12610
 42 O    -0.00000    0.01988   -0.08915
 43 Mo   -0.00000    0.02682   -0.17303
 44 Mo    0.00000   -0.42260   -2.88616
 45 O     0.11563   -0.15617    0.17821
 46 O    -0.11563   -0.15617    0.17821
 47 O    -0.00000    0.06366   -0.07973
 48 O     0.00000   -0.00242    0.77751
 49 Mo   -0.00000    0.01744   -3.09582
 50 Mo   -0.00000    0.00454    2.33938
 51 O     2.47076   -0.00064   -0.42569
 52 O    -2.47076   -0.00064   -0.42569
 53 O    -0.00000    0.02258    2.32727
 54 O    -0.00000    0.00700   -2.99389
 55 Mo    0.00000   -0.03365    0.12526
 56 Mo    0.00000   -0.01504   -0.04419
 57 O     2.60040    0.02796   -0.27719
 58 O    -2.60040    0.02796   -0.27719
 59 O     0.00000   -0.06291    2.45782
 60 O     0.00000    0.00408    0.02133
 61 Mo   -0.00000    0.04556    0.00201
 62 Mo    0.00000   -0.01446   -0.01697
 63 O     0.00236    0.01503   -0.00265
 64 O    -0.00236    0.01503   -0.00265
 65 O    -0.00000    0.02654   -0.04014
 66 O    -0.00000    0.01674   -0.01631
 67 Mo    0.00000   -0.03286    0.07842
 68 Mo   -0.00000    0.03576    0.32630
 69 O    -0.02431   -0.03703    0.54600
 70 O     0.02431   -0.03703    0.54600
 71 O    -0.00000    0.05021   -0.16801
 72 O     0.00000   -0.14999   -0.02047
 73 N     0.00000   -0.02836    0.00581
 74 O     0.00000   -0.19240    0.97227
 75 N    -0.00000    0.71093    0.40595

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    1.861247   26.355757    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.034930   25.200769    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.614920   25.694821    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.758511   24.806918    ( 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  14:32:24  -3.55   +inf  -638.983037    3      1      
iter:   2  14:34:48  -2.90  -2.73  -640.542671    3      1      
iter:   3  14:37:13  -3.24  -1.97  -638.964524    4      1      
iter:   4  14:39:37  -3.74  -2.83  -638.927995    3      1      
iter:   5  14:42:02  -4.46  -3.25  -638.922980    3      1      
iter:   6  14:44:26  -4.52  -3.58  -638.921634    3      1      
iter:   7  14:46:51  -4.62  -3.58  -638.918821    3      1      
iter:   8  14:49:15  -4.86  -3.99  -638.918430    2      1      
iter:   9  14:51:39  -5.26  -4.01  -638.919187    2      1      
iter:  10  14:54:03  -5.36  -4.12  -638.918354    2      1      
iter:  11  14:56:28  -5.48  -4.29  -638.918553    2      1      
iter:  12  14:58:52  -5.74  -4.57  -638.918739    2      1      
iter:  13  15:01:16  -5.94  -4.31  -638.918467    2      1      
iter:  14  15:03:40  -6.34  -4.64  -638.918433    2      1      
iter:  15  15:06:04  -6.58  -4.69  -638.918631    2      1      
iter:  16  15:08:27  -6.86  -4.73  -638.918470    2      1      
iter:  17  15:10:50  -7.14  -4.93  -638.918466    2      1      
iter:  18  15:13:13  -7.48  -4.85  -638.918506    2      1      

Converged after 18 iterations.

Dipole moment: (-59.247926, -45.371326, -0.554562) |e|*Ang

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

Kinetic:       +218.554024
Potential:     -427.371515
External:        +0.000000
XC:            -442.841964
Entropy (-ST):   -1.341164
Local:          +13.411530
--------------------------
Free energy:   -639.589088
Extrapolated:  -638.918506

Fermi level: -5.38979

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.26156    0.04826
  0   322     -5.23025    0.03747
  0   323     -5.20133    0.02930
  0   324     -5.15696    0.01973

  1   321     -5.49722    0.33129
  1   322     -5.48404    0.31982
  1   323     -5.47206    0.30880
  1   324     -5.40674    0.24100



Forces in eV/Ang:
  0 O    -0.00000    0.00907    0.78916
  1 Mo    0.00000   -0.02075   -3.07053
  2 Mo    0.00000   -0.00309    2.34857
  3 O     2.47094    0.00078   -0.42354
  4 O    -2.47094    0.00078   -0.42354
  5 O     0.00000   -0.01603    2.32920
  6 O    -0.00000    0.00181   -3.02055
  7 Mo    0.00000   -0.16988   -0.17926
  8 Mo   -0.00000    0.05474   -0.16386
  9 O     2.62182    0.01965   -0.24560
 10 O    -2.62182    0.01965   -0.24560
 11 O     0.00000   -0.02668    2.20965
 12 O    -0.00000    0.01045    0.01361
 13 Mo    0.00000   -0.08718   -0.02118
 14 Mo   -0.00000    0.02115    0.02040
 15 O     0.01968   -0.00571    0.00424
 16 O    -0.01968   -0.00571    0.00424
 17 O     0.00000   -0.11050    0.16445
 18 O     0.00000   -0.02573   -0.03369
 19 Mo    0.00000   -0.02503    0.20554
 20 Mo   -0.00000    0.30614   -0.29549
 21 O    -0.09796    0.11832    0.12693
 22 O     0.09796    0.11832    0.12693
 23 O     0.00000   -0.11665   -0.10657
 24 O     0.00000   -0.00218    0.78392
 25 Mo    0.00000   -0.01164   -3.10994
 26 Mo    0.00000   -0.00237    2.35755
 27 O     2.47509    0.00066   -0.42473
 28 O    -2.47509    0.00066   -0.42473
 29 O    -0.00000    0.00891    2.31482
 30 O     0.00000   -0.01898   -3.00084
 31 Mo   -0.00000    0.26186   -0.08731
 32 Mo    0.00000   -0.01365    0.02400
 33 O     2.61649   -0.02723   -0.26832
 34 O    -2.61649   -0.02723   -0.26832
 35 O    -0.00000    0.03762    2.20729
 36 O     0.00000   -0.02772    0.04474
 37 Mo   -0.00000    0.12006    0.08221
 38 Mo    0.00000   -0.01965    0.09108
 39 O     0.00132   -0.01798   -0.00828
 40 O    -0.00132   -0.01798   -0.00828
 41 O     0.00000   -0.07350   -0.12037
 42 O    -0.00000    0.02009   -0.08927
 43 Mo   -0.00000    0.02775   -0.17074
 44 Mo    0.00000   -0.41430   -2.84144
 45 O     0.11753   -0.15461    0.17567
 46 O    -0.11753   -0.15461    0.17567
 47 O    -0.00000    0.06533   -0.08229
 48 O     0.00000   -0.00242    0.77771
 49 Mo   -0.00000    0.01751   -3.09595
 50 Mo   -0.00000    0.00456    2.33944
 51 O     2.47044   -0.00062   -0.42561
 52 O    -2.47044   -0.00062   -0.42561
 53 O    -0.00000    0.02260    2.32741
 54 O    -0.00000    0.00701   -2.99422
 55 Mo    0.00000   -0.03360    0.12521
 56 Mo    0.00000   -0.01515   -0.04470
 57 O     2.60040    0.02798   -0.27731
 58 O    -2.60040    0.02798   -0.27731
 59 O     0.00000   -0.06291    2.45792
 60 O     0.00000    0.00343    0.02196
 61 Mo   -0.00000    0.04864    0.00078
 62 Mo    0.00000   -0.01438   -0.01781
 63 O     0.00232    0.01489   -0.00262
 64 O    -0.00232    0.01489   -0.00262
 65 O    -0.00000    0.02626   -0.04023
 66 O    -0.00000    0.01649   -0.01573
 67 Mo    0.00000   -0.03418    0.08340
 68 Mo   -0.00000    0.03397    0.32789
 69 O    -0.02550   -0.03892    0.54344
 70 O     0.02550   -0.03892    0.54344
 71 O    -0.00000    0.04887   -0.16993
 72 O     0.00000   -0.13205    0.00773
 73 N     0.00000   -0.05272   -0.03780
 74 O     0.00000   -0.35731    0.74194
 75 N    -0.00000    0.82061    0.61256

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    1.859877   26.360120    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.035383   25.203429    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.610169   25.693735    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.759089   24.814244    ( 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  15:25:59  -3.14   +inf  -638.935302    3      1      
iter:   2  15:28:24  -3.61  -3.16  -639.054770    3      1      
iter:   3  15:30:49  -3.89  -2.54  -638.930246    3      1      
iter:   4  15:33:13  -3.96  -2.98  -638.950934    3      1      
iter:   5  15:35:37  -3.92  -2.93  -638.923726    3      1      
iter:   6  15:38:02  -4.47  -3.57  -638.920747    3      1      
iter:   7  15:40:26  -4.68  -3.72  -638.923361    2      1      
iter:   8  15:42:50  -4.66  -3.60  -638.921237    3      1      
iter:   9  15:45:14  -4.73  -4.25  -638.921066    3      1      
iter:  10  15:47:38  -5.14  -4.27  -638.921118    2      1      
iter:  11  15:50:02  -5.62  -4.36  -638.921574    3      1      
iter:  12  15:52:26  -5.70  -4.18  -638.920713    2      1      
iter:  13  15:54:50  -6.02  -4.10  -638.921311    2      1      
iter:  14  15:57:14  -6.34  -4.51  -638.921262    2      1      
iter:  15  15:59:40  -6.42  -4.71  -638.921179    2      1      
iter:  16  16:02:04  -6.62  -4.87  -638.921285    2      1      
iter:  17  16:04:28  -6.89  -4.83  -638.921193    2      1      
iter:  18  16:06:52  -7.36  -5.01  -638.921249    2      1      
iter:  19  16:09:15  -7.73  -5.12  -638.921241    2      1      

Converged after 19 iterations.

Dipole moment: (-59.247894, -45.359596, -0.548220) |e|*Ang

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

Kinetic:       +218.992103
Potential:     -427.716038
External:        +0.000000
XC:            -442.945900
Entropy (-ST):   -1.341606
Local:          +13.419397
--------------------------
Free energy:   -639.592044
Extrapolated:  -638.921241

Fermi level: -5.38381

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.25546    0.04821
  0   322     -5.22478    0.03763
  0   323     -5.19532    0.02929
  0   324     -5.15040    0.01963

  1   321     -5.49130    0.33134
  1   322     -5.47806    0.31982
  1   323     -5.46650    0.30920
  1   324     -5.40070    0.24094



Forces in eV/Ang:
  0 O    -0.00000    0.00906    0.78917
  1 Mo    0.00000   -0.02062   -3.07087
  2 Mo    0.00000   -0.00308    2.34787
  3 O     2.47068    0.00079   -0.42391
  4 O    -2.47068    0.00079   -0.42391
  5 O     0.00000   -0.01605    2.32886
  6 O    -0.00000    0.00180   -3.02107
  7 Mo    0.00000   -0.16984   -0.17972
  8 Mo   -0.00000    0.05475   -0.16480
  9 O     2.62185    0.01968   -0.24577
 10 O    -2.62185    0.01968   -0.24577
 11 O     0.00000   -0.02668    2.20956
 12 O    -0.00000    0.01073    0.01402
 13 Mo    0.00000   -0.08744   -0.02120
 14 Mo   -0.00000    0.02155    0.02004
 15 O     0.01994   -0.00569    0.00436
 16 O    -0.01994   -0.00569    0.00436
 17 O     0.00000   -0.11124    0.16559
 18 O     0.00000   -0.02581   -0.03324
 19 Mo    0.00000   -0.02400    0.20665
 20 Mo   -0.00000    0.30884   -0.29407
 21 O    -0.09876    0.11841    0.12685
 22 O     0.09876    0.11841    0.12685
 23 O     0.00000   -0.11764   -0.10575
 24 O     0.00000   -0.00216    0.78393
 25 Mo    0.00000   -0.01168   -3.11027
 26 Mo    0.00000   -0.00237    2.35685
 27 O     2.47485    0.00067   -0.42509
 28 O    -2.47485    0.00067   -0.42509
 29 O    -0.00000    0.00895    2.31446
 30 O     0.00000   -0.01891   -3.00134
 31 Mo   -0.00000    0.26182   -0.08773
 32 Mo    0.00000   -0.01367    0.02344
 33 O     2.61662   -0.02718   -0.26851
 34 O    -2.61662   -0.02718   -0.26851
 35 O    -0.00000    0.03763    2.20713
 36 O     0.00000   -0.02792    0.04503
 37 Mo   -0.00000    0.11931    0.08269
 38 Mo    0.00000   -0.01974    0.09119
 39 O     0.00150   -0.01806   -0.00813
 40 O    -0.00150   -0.01806   -0.00813
 41 O     0.00000   -0.07242   -0.11445
 42 O    -0.00000    0.02030   -0.08992
 43 Mo   -0.00000    0.02699   -0.17399
 44 Mo    0.00000   -0.45321   -2.78523
 45 O     0.11760   -0.15341    0.18236
 46 O    -0.11760   -0.15341    0.18236
 47 O    -0.00000    0.06325   -0.07608
 48 O     0.00000   -0.00244    0.77778
 49 Mo   -0.00000    0.01744   -3.09629
 50 Mo   -0.00000    0.00456    2.33878
 51 O     2.47019   -0.00065   -0.42598
 52 O    -2.47019   -0.00065   -0.42598
 53 O    -0.00000    0.02258    2.32690
 54 O    -0.00000    0.00700   -2.99467
 55 Mo    0.00000   -0.03367    0.12475
 56 Mo    0.00000   -0.01520   -0.04522
 57 O     2.60043    0.02794   -0.27753
 58 O    -2.60043    0.02794   -0.27753
 59 O     0.00000   -0.06287    2.45789
 60 O     0.00000    0.00324    0.02191
 61 Mo   -0.00000    0.04992    0.00033
 62 Mo    0.00000   -0.01450   -0.01761
 63 O     0.00262    0.01479   -0.00228
 64 O    -0.00262    0.01479   -0.00228
 65 O    -0.00000    0.02570   -0.04142
 66 O    -0.00000    0.01651   -0.01580
 67 Mo    0.00000   -0.03333    0.07207
 68 Mo   -0.00000    0.03731    0.32622
 69 O    -0.02646   -0.04052    0.55234
 70 O     0.02646   -0.04052    0.55234
 71 O    -0.00000    0.05127   -0.16483
 72 O     0.00000   -0.12017   -0.10812
 73 N     0.00000   -0.03436    0.08529
 74 O     0.00000   -0.02306    1.16098
 75 N    -0.00000    0.50531    0.12759

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    1.857732   26.366521    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.036676   25.210596    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.606873   25.697174    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.753977   24.819706    ( 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  16:14:52  -3.34   +inf  -638.938406    3      1      
iter:   2  16:17:17  -3.44  -3.01  -639.234500    3      1      
iter:   3  16:19:42  -3.75  -2.33  -638.954512    3      1      
iter:   4  16:22:07  -4.23  -2.93  -638.925024    3      1      
iter:   5  16:24:31  -4.83  -3.59  -638.923005    3      1      
iter:   6  16:26:56  -4.97  -3.88  -638.923517    2      1      
iter:   7  16:29:21  -4.96  -4.04  -638.922913    3      1      
iter:   8  16:31:46  -5.38  -4.17  -638.922899    2      1      
iter:   9  16:34:10  -5.75  -4.39  -638.923613    2      1      
iter:  10  16:36:35  -5.86  -4.15  -638.922791    2      1      
iter:  11  16:38:59  -6.05  -4.34  -638.923073    2      1      
iter:  12  16:41:24  -6.37  -4.78  -638.923113    2      1      
iter:  13  16:43:49  -6.65  -4.84  -638.923015    2      1      
iter:  14  16:46:14  -6.93  -4.97  -638.923159    2      1      
iter:  15  16:48:38  -7.18  -4.59  -638.923021    2      1      
iter:  16  16:51:03  -7.30  -4.80  -638.923000    2      1      
iter:  17  16:53:28  -7.41  -5.06  -638.923047    2      1      

Converged after 17 iterations.

Dipole moment: (-59.247906, -45.356622, -0.550368) |e|*Ang

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

Kinetic:       +218.717718
Potential:     -427.481503
External:        +0.000000
XC:            -442.908997
Entropy (-ST):   -1.341341
Local:          +13.420406
--------------------------
Free energy:   -639.593718
Extrapolated:  -638.923047

Fermi level: -5.38583

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.25753    0.04823
  0   322     -5.22774    0.03792
  0   323     -5.19735    0.02930
  0   324     -5.15228    0.01960

  1   321     -5.49328    0.33131
  1   322     -5.48005    0.31980
  1   323     -5.46849    0.30917
  1   324     -5.40275    0.24098



Forces in eV/Ang:
  0 O    -0.00000    0.00905    0.78906
  1 Mo    0.00000   -0.02061   -3.07087
  2 Mo    0.00000   -0.00308    2.34790
  3 O     2.47073    0.00077   -0.42387
  4 O    -2.47073    0.00077   -0.42387
  5 O     0.00000   -0.01609    2.32918
  6 O    -0.00000    0.00181   -3.02093
  7 Mo    0.00000   -0.16990   -0.17916
  8 Mo   -0.00000    0.05497   -0.16491
  9 O     2.62184    0.01969   -0.24550
 10 O    -2.62184    0.01969   -0.24550
 11 O     0.00000   -0.02669    2.20983
 12 O    -0.00000    0.01149    0.01487
 13 Mo    0.00000   -0.08730   -0.02128
 14 Mo   -0.00000    0.02153    0.02040
 15 O     0.01965   -0.00562    0.00449
 16 O    -0.01965   -0.00562    0.00449
 17 O     0.00000   -0.11304    0.16865
 18 O     0.00000   -0.02595   -0.03332
 19 Mo    0.00000   -0.02386    0.20745
 20 Mo   -0.00000    0.31381   -0.29613
 21 O    -0.09929    0.11915    0.12621
 22 O     0.09929    0.11915    0.12621
 23 O     0.00000   -0.11835   -0.10752
 24 O     0.00000   -0.00215    0.78379
 25 Mo    0.00000   -0.01168   -3.11031
 26 Mo    0.00000   -0.00238    2.35690
 27 O     2.47491    0.00067   -0.42505
 28 O    -2.47491    0.00067   -0.42505
 29 O    -0.00000    0.00894    2.31480
 30 O     0.00000   -0.01891   -3.00124
 31 Mo   -0.00000    0.26183   -0.08720
 32 Mo    0.00000   -0.01376    0.02340
 33 O     2.61676   -0.02720   -0.26821
 34 O    -2.61676   -0.02720   -0.26821
 35 O    -0.00000    0.03764    2.20719
 36 O     0.00000   -0.02806    0.04596
 37 Mo   -0.00000    0.11776    0.08207
 38 Mo    0.00000   -0.01973    0.09134
 39 O     0.00140   -0.01810   -0.00801
 40 O    -0.00140   -0.01810   -0.00801
 41 O     0.00000   -0.07604   -0.10189
 42 O    -0.00000    0.02049   -0.09023
 43 Mo   -0.00000    0.02755   -0.17396
 44 Mo    0.00000   -0.46623   -2.66768
 45 O     0.11862   -0.15037    0.18413
 46 O    -0.11862   -0.15037    0.18413
 47 O    -0.00000    0.06384   -0.07681
 48 O     0.00000   -0.00245    0.77764
 49 Mo   -0.00000    0.01746   -3.09630
 50 Mo   -0.00000    0.00459    2.33880
 51 O     2.47025   -0.00064   -0.42594
 52 O    -2.47025   -0.00064   -0.42594
 53 O    -0.00000    0.02260    2.32707
 54 O    -0.00000    0.00699   -2.99451
 55 Mo    0.00000   -0.03364    0.12534
 56 Mo    0.00000   -0.01537   -0.04521
 57 O     2.60047    0.02795   -0.27728
 58 O    -2.60047    0.02795   -0.27728
 59 O     0.00000   -0.06287    2.45796
 60 O     0.00000    0.00190    0.02293
 61 Mo   -0.00000    0.05537   -0.00169
 62 Mo    0.00000   -0.01424   -0.01790
 63 O     0.00285    0.01459   -0.00198
 64 O    -0.00285    0.01459   -0.00198
 65 O    -0.00000    0.02530   -0.04204
 66 O    -0.00000    0.01652   -0.01458
 67 Mo    0.00000   -0.03331    0.07004
 68 Mo   -0.00000    0.03786    0.32694
 69 O    -0.02712   -0.04364    0.55146
 70 O     0.02712   -0.04364    0.55146
 71 O    -0.00000    0.05134   -0.16525
 72 O     0.00000   -0.10220   -0.06524
 73 N     0.00000   -0.02443   -0.01034
 74 O     0.00000    0.00733    1.16119
 75 N    -0.00000    0.49580   -0.03279

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    1.856053   26.374122    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.038414   25.216713    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.604142   25.701602    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.747827   24.821890    ( 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  16:59:09  -3.21   +inf  -639.006659    4      1      
iter:   2  17:01:34  -2.80  -2.66  -640.799942    3      1      
iter:   3  17:03:59  -3.07  -1.93  -639.041427    4      1      
iter:   4  17:06:24  -3.53  -2.62  -638.935165    3      1      
iter:   5  17:08:48  -4.32  -3.16  -638.928216    3      1      
iter:   6  17:11:14  -4.52  -3.56  -638.929675    3      1      
iter:   7  17:13:38  -4.64  -3.37  -638.924766    3      1      
iter:   8  17:16:02  -4.71  -3.79  -638.923759    2      1      
iter:   9  17:18:27  -5.05  -3.75  -638.924782    2      1      
iter:  10  17:20:51  -5.28  -3.97  -638.923722    3      1      
iter:  11  17:23:15  -5.45  -4.12  -638.923791    3      1      
iter:  12  17:25:41  -5.54  -4.21  -638.924159    2      1      
iter:  13  17:28:05  -5.97  -4.25  -638.923991    2      1      
iter:  14  17:30:31  -6.25  -4.66  -638.923916    2      1      
iter:  15  17:32:56  -6.45  -4.69  -638.924127    2      1      
iter:  16  17:35:19  -6.72  -4.59  -638.923863    2      1      
iter:  17  17:37:42  -7.07  -4.75  -638.923879    2      1      
iter:  18  17:40:05  -7.24  -4.72  -638.923930    2      1      
iter:  19  17:42:28  -7.38  -4.97  -638.924006    2      1      
iter:  20  17:44:51  -7.43  -5.10  -638.923933    2      1      

Converged after 20 iterations.

Dipole moment: (-59.247929, -45.352596, -0.563643) |e|*Ang

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

Kinetic:       +217.933771
Potential:     -426.847731
External:        +0.000000
XC:            -442.756157
Entropy (-ST):   -1.341112
Local:          +13.416740
--------------------------
Free energy:   -639.594489
Extrapolated:  -638.923933

Fermi level: -5.39835

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.27024    0.04830
  0   322     -5.24096    0.03815
  0   323     -5.20988    0.02930
  0   324     -5.16543    0.01972

  1   321     -5.50573    0.33125
  1   322     -5.49259    0.31982
  1   323     -5.48067    0.30885
  1   324     -5.41544    0.24117



Forces in eV/Ang:
  0 O    -0.00000    0.00903    0.78968
  1 Mo    0.00000   -0.02065   -3.07088
  2 Mo    0.00000   -0.00307    2.34828
  3 O     2.47104    0.00077   -0.42376
  4 O    -2.47104    0.00077   -0.42376
  5 O     0.00000   -0.01611    2.32959
  6 O    -0.00000    0.00182   -3.02036
  7 Mo    0.00000   -0.16998   -0.17876
  8 Mo   -0.00000    0.05519   -0.16480
  9 O     2.62175    0.01966   -0.24517
 10 O    -2.62175    0.01966   -0.24517
 11 O     0.00000   -0.02669    2.20969
 12 O    -0.00000    0.01204    0.01527
 13 Mo    0.00000   -0.08731   -0.02127
 14 Mo   -0.00000    0.02148    0.02065
 15 O     0.01929   -0.00573    0.00451
 16 O    -0.01929   -0.00573    0.00451
 17 O     0.00000   -0.11446    0.17138
 18 O     0.00000   -0.02608   -0.03423
 19 Mo    0.00000   -0.02377    0.21083
 20 Mo   -0.00000    0.31892   -0.29416
 21 O    -0.10022    0.11957    0.12556
 22 O     0.10022    0.11957    0.12556
 23 O     0.00000   -0.11839   -0.11306
 24 O     0.00000   -0.00215    0.78438
 25 Mo    0.00000   -0.01169   -3.11034
 26 Mo    0.00000   -0.00238    2.35732
 27 O     2.47523    0.00066   -0.42492
 28 O    -2.47523    0.00066   -0.42492
 29 O    -0.00000    0.00893    2.31528
 30 O     0.00000   -0.01897   -3.00071
 31 Mo   -0.00000    0.26185   -0.08682
 32 Mo    0.00000   -0.01388    0.02342
 33 O     2.61680   -0.02719   -0.26786
 34 O    -2.61680   -0.02719   -0.26786
 35 O    -0.00000    0.03758    2.20714
 36 O     0.00000   -0.02818    0.04656
 37 Mo   -0.00000    0.11670    0.08153
 38 Mo    0.00000   -0.01986    0.09133
 39 O     0.00121   -0.01799   -0.00818
 40 O    -0.00121   -0.01799   -0.00818
 41 O     0.00000   -0.08038   -0.09019
 42 O    -0.00000    0.02049   -0.09130
 43 Mo   -0.00000    0.02735   -0.16916
 44 Mo    0.00000   -0.46517   -2.59794
 45 O     0.11970   -0.14843    0.18135
 46 O    -0.11970   -0.14843    0.18135
 47 O    -0.00000    0.06606   -0.08020
 48 O     0.00000   -0.00244    0.77818
 49 Mo   -0.00000    0.01753   -3.09628
 50 Mo   -0.00000    0.00459    2.33918
 51 O     2.47057   -0.00064   -0.42582
 52 O    -2.47057   -0.00064   -0.42582
 53 O    -0.00000    0.02261    2.32742
 54 O    -0.00000    0.00700   -2.99392
 55 Mo    0.00000   -0.03358    0.12580
 56 Mo    0.00000   -0.01549   -0.04528
 57 O     2.60043    0.02794   -0.27698
 58 O    -2.60043    0.02794   -0.27698
 59 O     0.00000   -0.06289    2.45788
 60 O     0.00000    0.00075    0.02376
 61 Mo   -0.00000    0.06067   -0.00356
 62 Mo    0.00000   -0.01384   -0.01842
 63 O     0.00275    0.01446   -0.00200
 64 O    -0.00275    0.01446   -0.00200
 65 O    -0.00000    0.02504   -0.04212
 66 O    -0.00000    0.01665   -0.01388
 67 Mo    0.00000   -0.03323    0.07619
 68 Mo   -0.00000    0.03710    0.32890
 69 O    -0.02908   -0.04519    0.54862
 70 O     0.02908   -0.04519    0.54862
 71 O    -0.00000    0.04945   -0.16920
 72 O     0.00000   -0.03731   -0.18780
 73 N     0.00000   -0.03458    0.03261
 74 O     0.00000   -0.12417    0.96911
 75 N    -0.00000    0.61188    0.12545

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    1.855147   26.382536    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.040786   25.224150    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.600020   25.706299    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.740831   24.823773    ( 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  17:50:27  -3.14   +inf  -639.041590    3      1      
iter:   2  17:52:52  -2.62  -2.58  -642.137276    3      1      
iter:   3  17:55:16  -2.98  -1.81  -638.986936    4      1      
iter:   4  17:57:40  -3.39  -2.73  -638.934271    3      1      
iter:   5  18:00:05  -4.11  -3.16  -638.931905    3      1      
iter:   6  18:02:29  -4.41  -3.29  -638.928251    3      1      
iter:   7  18:04:54  -4.46  -3.45  -638.923398    3      1      
iter:   8  18:07:18  -4.78  -3.85  -638.926294    3      1      
iter:   9  18:09:42  -4.83  -3.53  -638.923204    3      1      
iter:  10  18:12:06  -5.14  -3.83  -638.922463    3      1      
iter:  11  18:14:29  -5.40  -3.95  -638.922945    3      1      
iter:  12  18:16:53  -5.50  -3.96  -638.923244    3      1      
iter:  13  18:19:17  -5.52  -4.10  -638.922421    2      1      
iter:  14  18:21:40  -5.87  -4.24  -638.922801    2      1      
iter:  15  18:24:04  -6.24  -4.60  -638.922753    2      1      
iter:  16  18:26:29  -6.55  -4.59  -638.922746    2      1      
iter:  17  18:28:51  -6.91  -4.68  -638.922817    2      1      
iter:  18  18:31:14  -7.25  -4.97  -638.922714    2      1      
iter:  19  18:33:36  -7.12  -4.59  -638.922807    2      1      
iter:  20  18:35:59  -7.56  -5.20  -638.922874    2      1      

Converged after 20 iterations.

Dipole moment: (-59.247986, -45.348833, -0.575843) |e|*Ang

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

Kinetic:       +217.214038
Potential:     -426.260508
External:        +0.000000
XC:            -442.623241
Entropy (-ST):   -1.340506
Local:          +13.417090
--------------------------
Free energy:   -639.593127
Extrapolated:  -638.922874

Fermi level: -5.41047

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.28201    0.04817
  0   322     -5.25410    0.03847
  0   323     -5.22198    0.02930
  0   324     -5.17818    0.01983

  1   321     -5.51794    0.33133
  1   322     -5.50459    0.31971
  1   323     -5.49286    0.30892
  1   324     -5.42726    0.24083



Forces in eV/Ang:
  0 O    -0.00000    0.00906    0.79052
  1 Mo    0.00000   -0.02070   -3.07232
  2 Mo    0.00000   -0.00305    2.34718
  3 O     2.47031    0.00076   -0.42411
  4 O    -2.47031    0.00076   -0.42411
  5 O     0.00000   -0.01610    2.32926
  6 O    -0.00000    0.00185   -3.02139
  7 Mo    0.00000   -0.17012   -0.17952
  8 Mo   -0.00000    0.05551   -0.16612
  9 O     2.62175    0.01963   -0.24560
 10 O    -2.62175    0.01963   -0.24560
 11 O     0.00000   -0.02667    2.20958
 12 O    -0.00000    0.01262    0.01552
 13 Mo    0.00000   -0.08725   -0.02153
 14 Mo   -0.00000    0.02146    0.02075
 15 O     0.01934   -0.00566    0.00452
 16 O    -0.01934   -0.00566    0.00452
 17 O     0.00000   -0.11593    0.17456
 18 O     0.00000   -0.02596   -0.03458
 19 Mo    0.00000   -0.02344    0.21495
 20 Mo   -0.00000    0.32166   -0.29381
 21 O    -0.10143    0.12036    0.12530
 22 O     0.10143    0.12036    0.12530
 23 O     0.00000   -0.11842   -0.11736
 24 O     0.00000   -0.00215    0.78520
 25 Mo    0.00000   -0.01171   -3.11182
 26 Mo    0.00000   -0.00241    2.35625
 27 O     2.47450    0.00068   -0.42526
 28 O    -2.47450    0.00068   -0.42526
 29 O    -0.00000    0.00890    2.31505
 30 O     0.00000   -0.01894   -3.00183
 31 Mo   -0.00000    0.26196   -0.08772
 32 Mo    0.00000   -0.01399    0.02216
 33 O     2.61692   -0.02717   -0.26830
 34 O    -2.61692   -0.02717   -0.26830
 35 O    -0.00000    0.03759    2.20713
 36 O     0.00000   -0.02826    0.04710
 37 Mo   -0.00000    0.11556    0.08056
 38 Mo    0.00000   -0.01975    0.09082
 39 O     0.00147   -0.01786   -0.00798
 40 O    -0.00147   -0.01786   -0.00798
 41 O     0.00000   -0.08433   -0.07777
 42 O    -0.00000    0.02079   -0.09159
 43 Mo   -0.00000    0.02776   -0.16378
 44 Mo    0.00000   -0.46506   -2.52824
 45 O     0.12186   -0.14610    0.17873
 46 O    -0.12186   -0.14610    0.17873
 47 O    -0.00000    0.06827   -0.08287
 48 O     0.00000   -0.00247    0.77895
 49 Mo   -0.00000    0.01762   -3.09770
 50 Mo   -0.00000    0.00461    2.33810
 51 O     2.46985   -0.00064   -0.42617
 52 O    -2.46985   -0.00064   -0.42617
 53 O    -0.00000    0.02260    2.32704
 54 O    -0.00000    0.00693   -2.99495
 55 Mo    0.00000   -0.03352    0.12516
 56 Mo    0.00000   -0.01571   -0.04667
 57 O     2.60045    0.02792   -0.27745
 58 O    -2.60045    0.02792   -0.27745
 59 O     0.00000   -0.06293    2.45787
 60 O     0.00000   -0.00044    0.02444
 61 Mo   -0.00000    0.06634   -0.00572
 62 Mo    0.00000   -0.01381   -0.01961
 63 O     0.00318    0.01407   -0.00156
 64 O    -0.00318    0.01407   -0.00156
 65 O    -0.00000    0.02448   -0.04221
 66 O    -0.00000    0.01631   -0.01258
 67 Mo    0.00000   -0.03407    0.08280
 68 Mo   -0.00000    0.03694    0.33220
 69 O    -0.03119   -0.04785    0.54666
 70 O     0.03119   -0.04785    0.54666
 71 O    -0.00000    0.04751   -0.17189
 72 O    -0.00000    0.02926   -0.30501
 73 N     0.00000   -0.07936    0.08043
 74 O     0.00000   -0.23312    0.76567
 75 N    -0.00000    0.71865    0.32568

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    1.857149   26.378718    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.040359   25.224288    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.599353   25.704138    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.742875   24.824198    ( 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  18:41:34  -3.60   +inf  -638.995592    3      1      
iter:   2  18:43:58  -2.84  -2.67  -640.947534    3      1      
iter:   3  18:46:23  -3.14  -1.95  -638.941298    3      1      
iter:   4  18:48:49  -3.90  -2.90  -638.935597    3      1      
iter:   5  18:51:14  -4.28  -3.18  -638.924984    3      1      
iter:   6  18:53:39  -4.68  -3.49  -638.923619    3      1      
iter:   7  18:56:03  -5.01  -3.84  -638.924903    2      1      
iter:   8  18:58:28  -5.21  -3.73  -638.923443    3      1      
iter:   9  19:00:53  -5.42  -3.91  -638.923541    3      1      
iter:  10  19:03:18  -5.53  -4.09  -638.923659    3      1      
iter:  11  19:05:42  -5.56  -4.13  -638.923152    3      1      
iter:  12  19:08:07  -5.68  -4.32  -638.922999    2      1      
iter:  13  19:10:30  -6.09  -4.37  -638.923413    2      1      
iter:  14  19:12:54  -6.44  -4.34  -638.923100    2      1      
iter:  15  19:15:17  -6.68  -4.78  -638.923084    2      1      
iter:  16  19:17:41  -6.97  -4.89  -638.923176    2      1      
iter:  17  19:20:05  -7.27  -4.89  -638.923128    2      1      
iter:  18  19:22:28  -7.58  -5.05  -638.923201    2      1      

Converged after 18 iterations.

Dipole moment: (-59.247910, -45.354701, -0.559974) |e|*Ang

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

Kinetic:       +218.121841
Potential:     -426.982692
External:        +0.000000
XC:            -442.816600
Entropy (-ST):   -1.340404
Local:          +13.424452
--------------------------
Free energy:   -639.593403
Extrapolated:  -638.923201

Fermi level: -5.39514

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.26673    0.04819
  0   322     -5.23854    0.03840
  0   323     -5.20675    0.02932
  0   324     -5.16160    0.01961

  1   321     -5.50261    0.33133
  1   322     -5.48928    0.31972
  1   323     -5.47769    0.30907
  1   324     -5.41199    0.24090



Forces in eV/Ang:
  0 O    -0.00000    0.00905    0.78960
  1 Mo    0.00000   -0.02066   -3.07159
  2 Mo    0.00000   -0.00306    2.34759
  3 O     2.47033    0.00075   -0.42384
  4 O    -2.47033    0.00075   -0.42384
  5 O     0.00000   -0.01612    2.32909
  6 O    -0.00000    0.00183   -3.02140
  7 Mo    0.00000   -0.17013   -0.17971
  8 Mo   -0.00000    0.05544   -0.16637
  9 O     2.62183    0.01965   -0.24561
 10 O    -2.62183    0.01965   -0.24561
 11 O     0.00000   -0.02673    2.20979
 12 O    -0.00000    0.01238    0.01565
 13 Mo    0.00000   -0.08696   -0.02119
 14 Mo   -0.00000    0.02152    0.01986
 15 O     0.01945   -0.00547    0.00454
 16 O    -0.01945   -0.00547    0.00454
 17 O     0.00000   -0.11556    0.17429
 18 O     0.00000   -0.02603   -0.03496
 19 Mo    0.00000   -0.02397    0.21254
 20 Mo   -0.00000    0.31685   -0.30227
 21 O    -0.10145    0.12072    0.12745
 22 O     0.10145    0.12072    0.12745
 23 O     0.00000   -0.11908   -0.10946
 24 O     0.00000   -0.00214    0.78425
 25 Mo    0.00000   -0.01165   -3.11104
 26 Mo    0.00000   -0.00242    2.35667
 27 O     2.47453    0.00068   -0.42501
 28 O    -2.47453    0.00068   -0.42501
 29 O    -0.00000    0.00893    2.31486
 30 O     0.00000   -0.01894   -3.00181
 31 Mo   -0.00000    0.26194   -0.08796
 32 Mo    0.00000   -0.01395    0.02216
 33 O     2.61695   -0.02718   -0.26830
 34 O    -2.61695   -0.02718   -0.26830
 35 O    -0.00000    0.03762    2.20694
 36 O     0.00000   -0.02824    0.04696
 37 Mo   -0.00000    0.11582    0.08043
 38 Mo    0.00000   -0.01968    0.09063
 39 O     0.00134   -0.01807   -0.00789
 40 O    -0.00134   -0.01807   -0.00789
 41 O     0.00000   -0.08259   -0.08401
 42 O    -0.00000    0.02122   -0.09114
 43 Mo   -0.00000    0.02912   -0.16857
 44 Mo    0.00000   -0.47457   -2.54536
 45 O     0.12281   -0.14831    0.18329
 46 O    -0.12281   -0.14831    0.18329
 47 O    -0.00000    0.06651   -0.07792
 48 O     0.00000   -0.00247    0.77807
 49 Mo   -0.00000    0.01751   -3.09695
 50 Mo   -0.00000    0.00462    2.33855
 51 O     2.46988   -0.00065   -0.42592
 52 O    -2.46988   -0.00065   -0.42592
 53 O    -0.00000    0.02261    2.32686
 54 O    -0.00000    0.00698   -2.99496
 55 Mo    0.00000   -0.03352    0.12488
 56 Mo    0.00000   -0.01568   -0.04673
 57 O     2.60049    0.02793   -0.27747
 58 O    -2.60049    0.02793   -0.27747
 59 O     0.00000   -0.06287    2.45789
 60 O     0.00000    0.00000    0.02404
 61 Mo   -0.00000    0.06454   -0.00512
 62 Mo    0.00000   -0.01402   -0.01941
 63 O     0.00312    0.01412   -0.00149
 64 O    -0.00312    0.01412   -0.00149
 65 O    -0.00000    0.02450   -0.04334
 66 O    -0.00000    0.01610   -0.01270
 67 Mo    0.00000   -0.03400    0.07622
 68 Mo   -0.00000    0.03791    0.33144
 69 O    -0.02960   -0.04711    0.55126
 70 O     0.02960   -0.04711    0.55126
 71 O    -0.00000    0.04911   -0.16614
 72 O     0.00000   -0.04134    0.03095
 73 N     0.00000   -0.03651   -0.21625
 74 O     0.00000   -0.10103    0.94107
 75 N    -0.00000    0.62748    0.12746

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    1.859285   26.380834    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.041135   25.223138    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.597790   25.703707    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.742677   24.824401    ( 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  19:28:02  -3.99   +inf  -638.928371    3      1      
iter:   2  19:30:25  -3.99  -3.22  -638.979558    3      1      
iter:   3  19:32:49  -3.94  -2.69  -638.987988    3      1      
iter:   4  19:35:13  -4.29  -2.73  -638.922497    3      1      
iter:   5  19:37:37  -4.77  -3.33  -638.922660    3      1      
iter:   6  19:40:00  -5.13  -4.07  -638.922227    2      1      
iter:   7  19:42:24  -5.34  -4.05  -638.922654    2      1      
iter:   8  19:44:48  -5.48  -4.48  -638.922400    2      1      
iter:   9  19:47:12  -5.61  -4.30  -638.922814    2      1      
iter:  10  19:49:36  -5.76  -4.27  -638.922662    2      1      
iter:  11  19:52:00  -6.04  -4.58  -638.922479    2      1      
iter:  12  19:54:24  -6.41  -4.79  -638.922539    2      1      
iter:  13  19:56:47  -6.68  -4.97  -638.922486    1      1      
iter:  14  19:59:10  -6.94  -4.97  -638.922592    2      1      
iter:  15  20:01:32  -7.09  -4.90  -638.922486    2      1      
iter:  16  20:03:55  -7.48  -5.02  -638.922541    2      1      

Converged after 16 iterations.

Dipole moment: (-59.247959, -45.347798, -0.566167) |e|*Ang

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

Kinetic:       +217.912837
Potential:     -426.807029
External:        +0.000000
XC:            -442.773220
Entropy (-ST):   -1.340647
Local:          +13.415195
--------------------------
Free energy:   -639.592864
Extrapolated:  -638.922541

Fermi level: -5.40115

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.27267    0.04816
  0   322     -5.24481    0.03848
  0   323     -5.21267    0.02930
  0   324     -5.16821    0.01971

  1   321     -5.50853    0.33125
  1   322     -5.49520    0.31964
  1   323     -5.48372    0.30909
  1   324     -5.41793    0.24082



Forces in eV/Ang:
  0 O    -0.00000    0.00905    0.78996
  1 Mo    0.00000   -0.02066   -3.07132
  2 Mo    0.00000   -0.00306    2.34807
  3 O     2.47036    0.00075   -0.42369
  4 O    -2.47036    0.00075   -0.42369
  5 O     0.00000   -0.01609    2.32948
  6 O    -0.00000    0.00183   -3.02111
  7 Mo    0.00000   -0.17011   -0.17954
  8 Mo   -0.00000    0.05544   -0.16634
  9 O     2.62153    0.01966   -0.24569
 10 O    -2.62153    0.01966   -0.24569
 11 O     0.00000   -0.02673    2.20965
 12 O    -0.00000    0.01246    0.01557
 13 Mo    0.00000   -0.08706   -0.02181
 14 Mo   -0.00000    0.02152    0.01989
 15 O     0.01933   -0.00551    0.00426
 16 O    -0.01933   -0.00551    0.00426
 17 O     0.00000   -0.11594    0.17384
 18 O     0.00000   -0.02600   -0.03452
 19 Mo    0.00000   -0.02299    0.21301
 20 Mo   -0.00000    0.31785   -0.29862
 21 O    -0.10117    0.12039    0.12540
 22 O     0.10117    0.12039    0.12540
 23 O     0.00000   -0.11878   -0.11361
 24 O     0.00000   -0.00215    0.78464
 25 Mo    0.00000   -0.01168   -3.11079
 26 Mo    0.00000   -0.00242    2.35712
 27 O     2.47456    0.00068   -0.42486
 28 O    -2.47456    0.00068   -0.42486
 29 O    -0.00000    0.00892    2.31523
 30 O     0.00000   -0.01894   -3.00148
 31 Mo   -0.00000    0.26197   -0.08777
 32 Mo    0.00000   -0.01396    0.02210
 33 O     2.61666   -0.02719   -0.26837
 34 O    -2.61666   -0.02719   -0.26837
 35 O    -0.00000    0.03763    2.20690
 36 O     0.00000   -0.02827    0.04707
 37 Mo   -0.00000    0.11583    0.08022
 38 Mo    0.00000   -0.01962    0.09039
 39 O     0.00131   -0.01802   -0.00815
 40 O    -0.00131   -0.01802   -0.00815
 41 O     0.00000   -0.08226   -0.08352
 42 O    -0.00000    0.02099   -0.09150
 43 Mo   -0.00000    0.02772   -0.16795
 44 Mo    0.00000   -0.47418   -2.55719
 45 O     0.12329   -0.14732    0.18219
 46 O    -0.12329   -0.14732    0.18219
 47 O    -0.00000    0.06638   -0.07939
 48 O     0.00000   -0.00247    0.77842
 49 Mo   -0.00000    0.01756   -3.09672
 50 Mo   -0.00000    0.00463    2.33900
 51 O     2.46991   -0.00064   -0.42577
 52 O    -2.46991   -0.00064   -0.42577
 53 O    -0.00000    0.02260    2.32723
 54 O    -0.00000    0.00697   -2.99466
 55 Mo    0.00000   -0.03357    0.12511
 56 Mo    0.00000   -0.01568   -0.04674
 57 O     2.60021    0.02793   -0.27751
 58 O    -2.60021    0.02793   -0.27751
 59 O     0.00000   -0.06288    2.45781
 60 O     0.00000   -0.00005    0.02419
 61 Mo   -0.00000    0.06479   -0.00559
 62 Mo    0.00000   -0.01403   -0.01973
 63 O     0.00301    0.01411   -0.00176
 64 O    -0.00301    0.01411   -0.00176
 65 O    -0.00000    0.02432   -0.04316
 66 O    -0.00000    0.01611   -0.01304
 67 Mo    0.00000   -0.03407    0.07547
 68 Mo   -0.00000    0.03918    0.33079
 69 O    -0.02924   -0.04721    0.55125
 70 O     0.02924   -0.04721    0.55125
 71 O    -0.00000    0.04916   -0.16787
 72 O     0.00000   -0.02486   -0.18653
 73 N     0.00000   -0.06409   -0.00866
 74 O     0.00000   -0.05915    0.99813
 75 N    -0.00000    0.57446    0.07354

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    1.864824   26.384763    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.043307   25.226467    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.593181   25.704380    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.739128   24.824937    ( 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  20:09:26  -3.60   +inf  -638.927482    3      1      
iter:   2  20:11:50  -3.50  -3.04  -639.353246    3      1      
iter:   3  20:14:14  -3.87  -2.29  -638.922099    3      1      
iter:   4  20:16:39  -4.38  -3.74  -638.919273    3      1      
iter:   5  20:19:03  -4.74  -3.65  -638.920279    3      1      
iter:   6  20:21:27  -5.12  -3.87  -638.920840    3      1      
iter:   7  20:23:51  -5.34  -4.15  -638.920350    2      1      
iter:   8  20:26:15  -5.55  -4.27  -638.920444    2      1      
iter:   9  20:28:39  -5.68  -4.40  -638.920400    2      1      
iter:  10  20:31:03  -6.02  -4.44  -638.920631    2      1      
iter:  11  20:33:27  -6.29  -4.61  -638.920475    2      1      
iter:  12  20:35:51  -6.68  -4.72  -638.920399    2      1      
iter:  13  20:38:15  -6.83  -4.60  -638.920571    2      1      
iter:  14  20:40:39  -7.05  -4.81  -638.920505    2      1      
iter:  15  20:43:03  -7.35  -5.17  -638.920522    2      1      
iter:  16  20:45:27  -7.54  -5.19  -638.920479    2      1      

Converged after 16 iterations.

Dipole moment: (-59.247943, -45.344539, -0.568847) |e|*Ang

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

Kinetic:       +217.971805
Potential:     -426.837619
External:        +0.000000
XC:            -442.803196
Entropy (-ST):   -1.340424
Local:          +13.418744
--------------------------
Free energy:   -639.590690
Extrapolated:  -638.920479

Fermi level: -5.40348

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.27533    0.04829
  0   322     -5.24712    0.03847
  0   323     -5.21511    0.02933
  0   324     -5.17030    0.01967

  1   321     -5.51090    0.33129
  1   322     -5.49769    0.31979
  1   323     -5.48579    0.30884
  1   324     -5.42053    0.24112



Forces in eV/Ang:
  0 O    -0.00000    0.00904    0.78970
  1 Mo    0.00000   -0.02070   -3.07135
  2 Mo    0.00000   -0.00306    2.34823
  3 O     2.47099    0.00075   -0.42367
  4 O    -2.47099    0.00075   -0.42367
  5 O     0.00000   -0.01613    2.32994
  6 O    -0.00000    0.00183   -3.02064
  7 Mo    0.00000   -0.17013   -0.17871
  8 Mo   -0.00000    0.05557   -0.16600
  9 O     2.62177    0.01963   -0.24534
 10 O    -2.62177    0.01963   -0.24534
 11 O     0.00000   -0.02676    2.20984
 12 O    -0.00000    0.01263    0.01599
 13 Mo    0.00000   -0.08679   -0.02111
 14 Mo   -0.00000    0.02150    0.02006
 15 O     0.01919   -0.00550    0.00443
 16 O    -0.01919   -0.00550    0.00443
 17 O     0.00000   -0.11658    0.17610
 18 O     0.00000   -0.02600   -0.03500
 19 Mo    0.00000   -0.02277    0.21490
 20 Mo   -0.00000    0.31892   -0.30119
 21 O    -0.10199    0.12067    0.12588
 22 O     0.10199    0.12067    0.12588
 23 O     0.00000   -0.11875   -0.11445
 24 O     0.00000   -0.00215    0.78435
 25 Mo    0.00000   -0.01165   -3.11084
 26 Mo    0.00000   -0.00242    2.35730
 27 O     2.47519    0.00068   -0.42483
 28 O    -2.47519    0.00068   -0.42483
 29 O    -0.00000    0.00892    2.31573
 30 O     0.00000   -0.01898   -3.00105
 31 Mo   -0.00000    0.26195   -0.08697
 32 Mo    0.00000   -0.01404    0.02253
 33 O     2.61697   -0.02719   -0.26802
 34 O    -2.61697   -0.02719   -0.26802
 35 O    -0.00000    0.03760    2.20698
 36 O     0.00000   -0.02828    0.04748
 37 Mo   -0.00000    0.11555    0.08091
 38 Mo    0.00000   -0.01957    0.09094
 39 O     0.00124   -0.01807   -0.00805
 40 O    -0.00124   -0.01807   -0.00805
 41 O     0.00000   -0.08444   -0.07834
 42 O    -0.00000    0.02115   -0.09195
 43 Mo   -0.00000    0.02787   -0.16615
 44 Mo    0.00000   -0.47184   -2.54307
 45 O     0.12353   -0.14677    0.18159
 46 O    -0.12353   -0.14677    0.18159
 47 O    -0.00000    0.06671   -0.07868
 48 O     0.00000   -0.00247    0.77811
 49 Mo   -0.00000    0.01757   -3.09673
 50 Mo   -0.00000    0.00463    2.33916
 51 O     2.47055   -0.00065   -0.42575
 52 O    -2.47055   -0.00065   -0.42575
 53 O    -0.00000    0.02261    2.32767
 54 O    -0.00000    0.00700   -2.99418
 55 Mo    0.00000   -0.03354    0.12593
 56 Mo    0.00000   -0.01573   -0.04649
 57 O     2.60046    0.02794   -0.27718
 58 O    -2.60046    0.02794   -0.27718
 59 O     0.00000   -0.06286    2.45800
 60 O     0.00000   -0.00064    0.02484
 61 Mo   -0.00000    0.06706   -0.00554
 62 Mo    0.00000   -0.01394   -0.01952
 63 O     0.00296    0.01408   -0.00155
 64 O    -0.00296    0.01408   -0.00155
 65 O    -0.00000    0.02359   -0.04304
 66 O    -0.00000    0.01590   -0.01263
 67 Mo    0.00000   -0.03345    0.07657
 68 Mo   -0.00000    0.03956    0.33084
 69 O    -0.03059   -0.04860    0.55083
 70 O     0.03059   -0.04860    0.55083
 71 O    -0.00000    0.04844   -0.16770
 72 O     0.00000   -0.03009   -0.17937
 73 N     0.00000   -0.08215   -0.02515
 74 O     0.00000   -0.02141    1.02088
 75 N    -0.00000    0.52271    0.06927

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    1.871780   26.389361    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.045688   25.229872    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.588651   25.705488    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.734250   24.825514    ( 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  20:50:58  -3.45   +inf  -638.942994    3      1      
iter:   2  20:53:22  -3.29  -2.94  -639.524521    3      1      
iter:   3  20:55:47  -3.62  -2.18  -638.925135    3      1      
iter:   4  20:58:11  -4.17  -3.30  -638.918650    3      1      
iter:   5  21:00:36  -4.77  -3.76  -638.917878    3      1      
iter:   6  21:03:00  -4.94  -3.99  -638.918448    2      1      
iter:   7  21:05:24  -5.13  -4.11  -638.917904    2      1      
iter:   8  21:07:49  -5.35  -4.14  -638.917954    2      1      
iter:   9  21:10:13  -5.64  -4.45  -638.918177    2      1      
iter:  10  21:12:38  -5.82  -4.40  -638.917761    2      1      
iter:  11  21:15:02  -6.19  -4.50  -638.918091    2      1      
iter:  12  21:17:26  -6.42  -4.63  -638.918041    2      1      
iter:  13  21:19:50  -6.75  -4.65  -638.917924    2      1      
iter:  14  21:22:15  -7.05  -4.76  -638.917949    2      1      
iter:  15  21:24:40  -7.15  -4.99  -638.918009    2      1      
iter:  16  21:27:03  -7.25  -5.08  -638.917907    2      1      
iter:  17  21:29:27  -7.40  -4.92  -638.918036    2      1      

Converged after 17 iterations.

Dipole moment: (-59.247946, -45.340504, -0.574036) |e|*Ang

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

Kinetic:       +217.858720
Potential:     -426.724914
External:        +0.000000
XC:            -442.799527
Entropy (-ST):   -1.339728
Local:          +13.417549
--------------------------
Free energy:   -639.587900
Extrapolated:  -638.918036

Fermi level: -5.40880

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.28026    0.04814
  0   322     -5.25284    0.03860
  0   323     -5.22040    0.02932
  0   324     -5.17595    0.01973

  1   321     -5.51630    0.33135
  1   322     -5.50288    0.31967
  1   323     -5.49127    0.30900
  1   324     -5.42551    0.24075



Forces in eV/Ang:
  0 O    -0.00000    0.00905    0.79031
  1 Mo    0.00000   -0.02075   -3.07224
  2 Mo    0.00000   -0.00305    2.34739
  3 O     2.47002    0.00074   -0.42395
  4 O    -2.47002    0.00074   -0.42395
  5 O     0.00000   -0.01612    2.32962
  6 O    -0.00000    0.00185   -3.02168
  7 Mo    0.00000   -0.17019   -0.17966
  8 Mo   -0.00000    0.05574   -0.16677
  9 O     2.62171    0.01962   -0.24569
 10 O    -2.62171    0.01962   -0.24569
 11 O     0.00000   -0.02672    2.20994
 12 O    -0.00000    0.01306    0.01619
 13 Mo    0.00000   -0.08660   -0.02140
 14 Mo   -0.00000    0.02146    0.02042
 15 O     0.01918   -0.00543    0.00459
 16 O    -0.01918   -0.00543    0.00459
 17 O     0.00000   -0.11796    0.17880
 18 O     0.00000   -0.02608   -0.03493
 19 Mo    0.00000   -0.02290    0.21549
 20 Mo   -0.00000    0.32098   -0.30612
 21 O    -0.10219    0.12108    0.12550
 22 O     0.10219    0.12108    0.12550
 23 O     0.00000   -0.11849   -0.11687
 24 O     0.00000   -0.00215    0.78492
 25 Mo    0.00000   -0.01166   -3.11179
 26 Mo    0.00000   -0.00243    2.35648
 27 O     2.47424    0.00068   -0.42511
 28 O    -2.47424    0.00068   -0.42511
 29 O    -0.00000    0.00889    2.31544
 30 O     0.00000   -0.01892   -3.00213
 31 Mo   -0.00000    0.26197   -0.08799
 32 Mo    0.00000   -0.01412    0.02158
 33 O     2.61702   -0.02719   -0.26836
 34 O    -2.61702   -0.02719   -0.26836
 35 O    -0.00000    0.03762    2.20713
 36 O     0.00000   -0.02833    0.04793
 37 Mo   -0.00000    0.11483    0.08033
 38 Mo    0.00000   -0.01949    0.09054
 39 O     0.00140   -0.01797   -0.00783
 40 O    -0.00140   -0.01797   -0.00783
 41 O     0.00000   -0.08716   -0.07153
 42 O    -0.00000    0.02114   -0.09168
 43 Mo   -0.00000    0.02784   -0.16468
 44 Mo    0.00000   -0.47184   -2.52327
 45 O     0.12550   -0.14611    0.17930
 46 O    -0.12550   -0.14611    0.17930
 47 O    -0.00000    0.06706   -0.07938
 48 O     0.00000   -0.00248    0.77867
 49 Mo   -0.00000    0.01764   -3.09764
 50 Mo   -0.00000    0.00464    2.33832
 51 O     2.46959   -0.00064   -0.42603
 52 O    -2.46959   -0.00064   -0.42603
 53 O    -0.00000    0.02263    2.32732
 54 O    -0.00000    0.00691   -2.99521
 55 Mo    0.00000   -0.03350    0.12505
 56 Mo    0.00000   -0.01583   -0.04737
 57 O     2.60045    0.02794   -0.27754
 58 O    -2.60045    0.02794   -0.27754
 59 O     0.00000   -0.06291    2.45794
 60 O     0.00000   -0.00152    0.02546
 61 Mo   -0.00000    0.07080   -0.00732
 62 Mo    0.00000   -0.01394   -0.02009
 63 O     0.00334    0.01380   -0.00113
 64 O    -0.00334    0.01380   -0.00113
 65 O    -0.00000    0.02293   -0.04313
 66 O    -0.00000    0.01588   -0.01162
 67 Mo    0.00000   -0.03295    0.07718
 68 Mo   -0.00000    0.04025    0.33064
 69 O    -0.03106   -0.04983    0.54979
 70 O     0.03106   -0.04983    0.54979
 71 O    -0.00000    0.04776   -0.16907
 72 O     0.00000   -0.04121   -0.17552
 73 N     0.00000   -0.11991   -0.00631
 74 O     0.00000   -0.01174    0.98594
 75 N    -0.00000    0.52850    0.09672

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    1.877262   26.391236    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.046474   25.231336    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.587590   25.705791    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.731289   24.825088    ( 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  21:34:58  -3.81   +inf  -638.915905    3      1      
iter:   2  21:37:23  -3.92  -3.22  -639.039670    3      1      
iter:   3  21:39:47  -4.18  -2.59  -638.920236    3      1      
iter:   4  21:42:12  -4.65  -3.37  -638.916660    3      1      
iter:   5  21:44:36  -4.97  -4.10  -638.915630    3      1      
iter:   6  21:47:01  -5.35  -3.94  -638.916551    2      1      
iter:   7  21:49:25  -5.56  -4.20  -638.915821    2      1      
iter:   8  21:51:50  -5.92  -4.27  -638.916147    2      1      
iter:   9  21:54:14  -5.84  -4.56  -638.916199    2      1      
iter:  10  21:56:39  -6.43  -4.54  -638.916057    2      1      
iter:  11  21:59:03  -6.70  -4.62  -638.916047    2      1      
iter:  12  22:01:27  -7.10  -4.88  -638.916279    2      1      
iter:  13  22:03:52  -7.07  -4.61  -638.916077    2      1      
iter:  14  22:06:16  -7.64  -5.19  -638.916083    2      1      

Converged after 14 iterations.

Dipole moment: (-59.247950, -45.340491, -0.577268) |e|*Ang

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

Kinetic:       +217.718417
Potential:     -426.599024
External:        +0.000000
XC:            -442.782224
Entropy (-ST):   -1.339373
Local:          +13.416435
--------------------------
Free energy:   -639.585769
Extrapolated:  -638.916083

Fermi level: -5.41169

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.28338    0.04823
  0   322     -5.25543    0.03851
  0   323     -5.22338    0.02934
  0   324     -5.17905    0.01977

  1   321     -5.51917    0.33134
  1   322     -5.50584    0.31974
  1   323     -5.49387    0.30872
  1   324     -5.42859    0.24096



Forces in eV/Ang:
  0 O    -0.00000    0.00905    0.79020
  1 Mo    0.00000   -0.02081   -3.07175
  2 Mo    0.00000   -0.00305    2.34830
  3 O     2.47061    0.00074   -0.42365
  4 O    -2.47061    0.00074   -0.42365
  5 O     0.00000   -0.01613    2.33011
  6 O    -0.00000    0.00184   -3.02067
  7 Mo    0.00000   -0.17026   -0.17888
  8 Mo   -0.00000    0.05586   -0.16672
  9 O     2.62171    0.01960   -0.24540
 10 O    -2.62171    0.01960   -0.24540
 11 O     0.00000   -0.02675    2.21013
 12 O    -0.00000    0.01313    0.01638
 13 Mo    0.00000   -0.08629   -0.02113
 14 Mo   -0.00000    0.02135    0.02016
 15 O     0.01890   -0.00544    0.00458
 16 O    -0.01890   -0.00544    0.00458
 17 O     0.00000   -0.11890    0.17968
 18 O     0.00000   -0.02606   -0.03556
 19 Mo    0.00000   -0.02259    0.21661
 20 Mo   -0.00000    0.32025   -0.30909
 21 O    -0.10252    0.12122    0.12628
 22 O     0.10252    0.12122    0.12628
 23 O     0.00000   -0.11839   -0.11763
 24 O     0.00000   -0.00216    0.78480
 25 Mo    0.00000   -0.01161   -3.11127
 26 Mo    0.00000   -0.00244    2.35739
 27 O     2.47482    0.00068   -0.42480
 28 O    -2.47482    0.00068   -0.42480
 29 O    -0.00000    0.00888    2.31605
 30 O     0.00000   -0.01899   -3.00112
 31 Mo   -0.00000    0.26201   -0.08728
 32 Mo    0.00000   -0.01418    0.02165
 33 O     2.61703   -0.02720   -0.26805
 34 O    -2.61703   -0.02720   -0.26805
 35 O    -0.00000    0.03762    2.20721
 36 O     0.00000   -0.02834    0.04829
 37 Mo   -0.00000    0.11463    0.08029
 38 Mo    0.00000   -0.01939    0.09020
 39 O     0.00124   -0.01795   -0.00784
 40 O    -0.00124   -0.01795   -0.00784
 41 O     0.00000   -0.08933   -0.06927
 42 O    -0.00000    0.02119   -0.09206
 43 Mo   -0.00000    0.02785   -0.16253
 44 Mo    0.00000   -0.46142   -2.50100
 45 O     0.12641   -0.14571    0.17725
 46 O    -0.12641   -0.14571    0.17725
 47 O    -0.00000    0.06787   -0.08012
 48 O     0.00000   -0.00247    0.77852
 49 Mo   -0.00000    0.01765   -3.09709
 50 Mo   -0.00000    0.00465    2.33923
 51 O     2.47018   -0.00064   -0.42573
 52 O    -2.47018   -0.00064   -0.42573
 53 O    -0.00000    0.02263    2.32788
 54 O    -0.00000    0.00697   -2.99422
 55 Mo    0.00000   -0.03346    0.12582
 56 Mo    0.00000   -0.01589   -0.04753
 57 O     2.60044    0.02795   -0.27723
 58 O    -2.60044    0.02795   -0.27723
 59 O     0.00000   -0.06291    2.45809
 60 O     0.00000   -0.00200    0.02604
 61 Mo   -0.00000    0.07273   -0.00771
 62 Mo    0.00000   -0.01387   -0.02041
 63 O     0.00312    0.01377   -0.00114
 64 O    -0.00312    0.01377   -0.00114
 65 O    -0.00000    0.02255   -0.04334
 66 O    -0.00000    0.01568   -0.01180
 67 Mo    0.00000   -0.03343    0.08066
 68 Mo   -0.00000    0.04006    0.33267
 69 O    -0.03255   -0.05068    0.54854
 70 O     0.03255   -0.05068    0.54854
 71 O    -0.00000    0.04684   -0.16970
 72 O     0.00000   -0.07801   -0.13705
 73 N     0.00000   -0.11816   -0.02492
 74 O     0.00000   -0.06363    0.89995
 75 N    -0.00000    0.59846    0.14542

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    1.882470   26.392258    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.046728   25.231877    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.587978   25.704812    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.729923   24.824263    ( 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  22:12:23  -3.99   +inf  -638.915758    3      1      
iter:   2  22:14:47  -4.36  -3.60  -638.933875    3      1      
iter:   3  22:17:12  -4.64  -2.87  -638.914965    3      1      
iter:   4  22:19:36  -5.11  -3.91  -638.913947    3      1      
iter:   5  22:22:00  -5.43  -4.51  -638.913754    2      1      
iter:   6  22:24:24  -5.57  -4.42  -638.914020    2      1      
iter:   7  22:26:49  -5.86  -4.50  -638.913682    2      1      
iter:   8  22:29:13  -6.03  -4.57  -638.913962    2      1      
iter:   9  22:31:37  -6.33  -4.49  -638.913878    2      1      
iter:  10  22:34:01  -6.67  -4.85  -638.913821    2      1      
iter:  11  22:36:25  -7.08  -4.91  -638.913833    2      1      
iter:  12  22:38:49  -7.29  -5.27  -638.913841    2      1      
iter:  13  22:41:13  -7.70  -5.32  -638.913791    2      1      

Converged after 13 iterations.

Dipole moment: (-59.247919, -45.340937, -0.578318) |e|*Ang

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

Kinetic:       +217.701939
Potential:     -426.581384
External:        +0.000000
XC:            -442.781923
Entropy (-ST):   -1.339041
Local:          +13.417099
--------------------------
Free energy:   -639.583311
Extrapolated:  -638.913791

Fermi level: -5.41258

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.28436    0.04826
  0   322     -5.25592    0.03838
  0   323     -5.22432    0.02935
  0   324     -5.18013    0.01980

  1   321     -5.52008    0.33136
  1   322     -5.50678    0.31978
  1   323     -5.49460    0.30857
  1   324     -5.42954    0.24102



Forces in eV/Ang:
  0 O    -0.00000    0.00904    0.79016
  1 Mo    0.00000   -0.02086   -3.07169
  2 Mo    0.00000   -0.00305    2.34835
  3 O     2.47067    0.00073   -0.42363
  4 O    -2.47067    0.00073   -0.42363
  5 O     0.00000   -0.01613    2.33025
  6 O    -0.00000    0.00185   -3.02101
  7 Mo    0.00000   -0.17024   -0.17884
  8 Mo   -0.00000    0.05591   -0.16652
  9 O     2.62169    0.01958   -0.24528
 10 O    -2.62169    0.01958   -0.24528
 11 O     0.00000   -0.02675    2.21015
 12 O    -0.00000    0.01323    0.01657
 13 Mo    0.00000   -0.08608   -0.02066
 14 Mo   -0.00000    0.02128    0.02042
 15 O     0.01878   -0.00545    0.00466
 16 O    -0.01878   -0.00545    0.00466
 17 O     0.00000   -0.11957    0.18108
 18 O     0.00000   -0.02607   -0.03567
 19 Mo    0.00000   -0.02285    0.21628
 20 Mo   -0.00000    0.31985   -0.31464
 21 O    -0.10245    0.12116    0.12670
 22 O     0.10245    0.12116    0.12670
 23 O     0.00000   -0.11794   -0.11767
 24 O     0.00000   -0.00217    0.78475
 25 Mo    0.00000   -0.01158   -3.11124
 26 Mo    0.00000   -0.00243    2.35744
 27 O     2.47488    0.00068   -0.42479
 28 O    -2.47488    0.00068   -0.42479
 29 O    -0.00000    0.00886    2.31612
 30 O     0.00000   -0.01898   -3.00149
 31 Mo   -0.00000    0.26198   -0.08726
 32 Mo    0.00000   -0.01422    0.02163
 33 O     2.61705   -0.02720   -0.26794
 34 O    -2.61705   -0.02720   -0.26794
 35 O    -0.00000    0.03761    2.20721
 36 O     0.00000   -0.02836    0.04853
 37 Mo   -0.00000    0.11467    0.08039
 38 Mo    0.00000   -0.01930    0.09029
 39 O     0.00117   -0.01793   -0.00779
 40 O    -0.00117   -0.01793   -0.00779
 41 O     0.00000   -0.09084   -0.06850
 42 O    -0.00000    0.02113   -0.09177
 43 Mo   -0.00000    0.02787   -0.16184
 44 Mo    0.00000   -0.45696   -2.50530
 45 O     0.12682   -0.14602    0.17578
 46 O    -0.12682   -0.14602    0.17578
 47 O    -0.00000    0.06808   -0.08059
 48 O     0.00000   -0.00245    0.77846
 49 Mo   -0.00000    0.01768   -3.09706
 50 Mo   -0.00000    0.00465    2.33925
 51 O     2.47024   -0.00063   -0.42571
 52 O    -2.47024   -0.00063   -0.42571
 53 O    -0.00000    0.02266    2.32802
 54 O    -0.00000    0.00693   -2.99457
 55 Mo    0.00000   -0.03344    0.12588
 56 Mo    0.00000   -0.01589   -0.04756
 57 O     2.60044    0.02796   -0.27712
 58 O    -2.60044    0.02796   -0.27712
 59 O     0.00000   -0.06291    2.45797
 60 O     0.00000   -0.00230    0.02646
 61 Mo   -0.00000    0.07377   -0.00799
 62 Mo    0.00000   -0.01387   -0.02023
 63 O     0.00305    0.01375   -0.00109
 64 O    -0.00305    0.01375   -0.00109
 65 O    -0.00000    0.02233   -0.04318
 66 O    -0.00000    0.01569   -0.01157
 67 Mo    0.00000   -0.03305    0.08185
 68 Mo   -0.00000    0.04019    0.33192
 69 O    -0.03320   -0.05072    0.54756
 70 O     0.03320   -0.05072    0.54756
 71 O    -0.00000    0.04619   -0.17018
 72 O     0.00000   -0.10113   -0.11296
 73 N     0.00000   -0.09887   -0.02250
 74 O     0.00000   -0.10473    0.86623
 75 N    -0.00000    0.62897    0.17471

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    1.905503   26.399744    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.049692   25.237483    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.587284   25.700780    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.722670   24.822185    ( 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  22:49:42  -2.69   +inf  -638.912228    3      1      
iter:   2  22:52:07  -3.24  -3.14  -639.101179    3      1      
iter:   3  22:54:32  -3.60  -2.41  -638.905092    3      1      
iter:   4  22:56:56  -3.98  -3.56  -638.903398    3      1      
iter:   5  22:59:21  -4.23  -3.94  -638.903128    3      1      
iter:   6  23:01:45  -4.33  -3.91  -638.903304    2      1      
iter:   7  23:04:10  -4.60  -3.92  -638.902202    2      1      
iter:   8  23:06:34  -4.97  -4.07  -638.903374    2      1      
iter:   9  23:08:59  -5.19  -3.87  -638.902797    2      1      
iter:  10  23:11:23  -5.47  -4.35  -638.902444    2      1      
iter:  11  23:13:48  -5.87  -4.41  -638.902707    2      1      
iter:  12  23:16:11  -6.28  -4.46  -638.902621    2      1      
iter:  13  23:18:35  -6.58  -4.53  -638.902247    2      1      
iter:  14  23:20:59  -6.75  -4.36  -638.902571    2      1      
iter:  15  23:23:23  -6.82  -4.64  -638.902562    2      1      
iter:  16  23:25:47  -6.87  -4.69  -638.902449    2      1      
iter:  17  23:28:11  -7.20  -5.19  -638.902524    2      1      
iter:  18  23:30:35  -7.54  -5.01  -638.902428    2      1      

Converged after 18 iterations.

Dipole moment: (-59.247840, -45.340386, -0.582160) |e|*Ang

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

Kinetic:       +217.680816
Potential:     -426.528884
External:        +0.000000
XC:            -442.803286
Entropy (-ST):   -1.337374
Local:          +13.417612
--------------------------
Free energy:   -639.571115
Extrapolated:  -638.902428

Fermi level: -5.41625

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.28795    0.04823
  0   322     -5.25852    0.03804
  0   323     -5.22815    0.02939
  0   324     -5.18465    0.01996

  1   321     -5.52378    0.33138
  1   322     -5.51040    0.31974
  1   323     -5.49796    0.30828
  1   324     -5.43316    0.24097



Forces in eV/Ang:
  0 O    -0.00000    0.00905    0.79051
  1 Mo    0.00000   -0.02104   -3.07145
  2 Mo    0.00000   -0.00305    2.34889
  3 O     2.47068    0.00072   -0.42343
  4 O    -2.47068    0.00072   -0.42343
  5 O     0.00000   -0.01611    2.33052
  6 O    -0.00000    0.00185   -3.02045
  7 Mo    0.00000   -0.17030   -0.17879
  8 Mo   -0.00000    0.05621   -0.16697
  9 O     2.62136    0.01953   -0.24536
 10 O    -2.62136    0.01953   -0.24536
 11 O     0.00000   -0.02671    2.21029
 12 O    -0.00000    0.01359    0.01696
 13 Mo    0.00000   -0.08540   -0.02046
 14 Mo   -0.00000    0.02104    0.01971
 15 O     0.01844   -0.00538    0.00413
 16 O    -0.01844   -0.00538    0.00413
 17 O     0.00000   -0.12276    0.18778
 18 O     0.00000   -0.02622   -0.03662
 19 Mo    0.00000   -0.02360    0.21483
 20 Mo   -0.00000    0.32080   -0.33826
 21 O    -0.10201    0.12148    0.12684
 22 O     0.10201    0.12148    0.12684
 23 O     0.00000   -0.11601   -0.11860
 24 O     0.00000   -0.00219    0.78502
 25 Mo    0.00000   -0.01145   -3.11101
 26 Mo    0.00000   -0.00245    2.35801
 27 O     2.47490    0.00068   -0.42459
 28 O    -2.47490    0.00068   -0.42459
 29 O    -0.00000    0.00880    2.31656
 30 O     0.00000   -0.01897   -3.00100
 31 Mo   -0.00000    0.26198   -0.08741
 32 Mo    0.00000   -0.01442    0.02081
 33 O     2.61682   -0.02724   -0.26798
 34 O    -2.61682   -0.02724   -0.26798
 35 O    -0.00000    0.03759    2.20713
 36 O     0.00000   -0.02850    0.04961
 37 Mo   -0.00000    0.11455    0.07931
 38 Mo    0.00000   -0.01901    0.08856
 39 O     0.00112   -0.01775   -0.00829
 40 O    -0.00112   -0.01775   -0.00829
 41 O     0.00000   -0.09780   -0.06089
 42 O    -0.00000    0.02100   -0.09107
 43 Mo   -0.00000    0.02789   -0.15879
 44 Mo    0.00000   -0.44048   -2.49285
 45 O     0.12894   -0.14599    0.17035
 46 O    -0.12894   -0.14599    0.17035
 47 O    -0.00000    0.06832   -0.08131
 48 O     0.00000   -0.00243    0.77867
 49 Mo   -0.00000    0.01773   -3.09674
 50 Mo   -0.00000    0.00466    2.33980
 51 O     2.47027   -0.00062   -0.42552
 52 O    -2.47027   -0.00062   -0.42552
 53 O    -0.00000    0.02269    2.32841
 54 O    -0.00000    0.00688   -2.99404
 55 Mo    0.00000   -0.03335    0.12591
 56 Mo    0.00000   -0.01600   -0.04867
 57 O     2.60016    0.02798   -0.27716
 58 O    -2.60016    0.02798   -0.27716
 59 O     0.00000   -0.06296    2.45775
 60 O     0.00000   -0.00364    0.02803
 61 Mo   -0.00000    0.07963   -0.01059
 62 Mo    0.00000   -0.01387   -0.02144
 63 O     0.00306    0.01340   -0.00142
 64 O    -0.00306    0.01340   -0.00142
 65 O    -0.00000    0.02143   -0.04309
 66 O    -0.00000    0.01546   -0.01036
 67 Mo    0.00000   -0.03166    0.08513
 68 Mo   -0.00000    0.04004    0.32986
 69 O    -0.03498   -0.05203    0.54300
 70 O     0.03498   -0.05203    0.54300
 71 O    -0.00000    0.04368   -0.17196
 72 O     0.00000   -0.18145    0.00635
 73 N     0.00000   -0.03703   -0.04592
 74 O     0.00000   -0.18380    0.78636
 75 N    -0.00000    0.69277    0.19012

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    1.892958   26.394200    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.047959   25.233105    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.590125   25.701122    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.728961   24.822092    ( 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  23:40:39  -3.12   +inf  -638.918500    3      1      
iter:   2  23:43:03  -3.49  -3.12  -639.110728    3      1      
iter:   3  23:45:27  -3.81  -2.45  -638.910509    3      1      
iter:   4  23:47:51  -4.24  -3.11  -638.909635    3      1      
iter:   5  23:50:16  -4.58  -3.89  -638.908421    3      1      
iter:   6  23:52:40  -4.77  -3.99  -638.909571    3      1      
iter:   7  23:55:04  -4.88  -3.69  -638.907864    2      1      
iter:   8  23:57:29  -5.25  -4.09  -638.908370    2      1      
iter:   9  23:59:54  -5.53  -4.45  -638.908221    2      1      
iter:  10  00:02:18  -5.71  -4.21  -638.908259    3      1      
iter:  11  00:04:42  -6.22  -4.53  -638.908391    2      1      
iter:  12  00:07:06  -6.61  -4.68  -638.908241    2      1      
iter:  13  00:09:30  -6.86  -4.82  -638.908350    2      1      
iter:  14  00:11:55  -6.85  -4.78  -638.908285    2      1      
iter:  15  00:14:19  -7.20  -5.06  -638.908352    2      1      
iter:  16  00:16:44  -7.35  -4.88  -638.908351    2      1      
iter:  17  00:19:08  -7.61  -5.09  -638.908290    2      1      

Converged after 17 iterations.

Dipole moment: (-59.247878, -45.342389, -0.577184) |e|*Ang

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

Kinetic:       +217.804468
Potential:     -426.650500
External:        +0.000000
XC:            -442.810547
Entropy (-ST):   -1.338318
Local:          +13.417448
--------------------------
Free energy:   -639.577448
Extrapolated:  -638.908290

Fermi level: -5.41151

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.28313    0.04820
  0   322     -5.25431    0.03821
  0   323     -5.22329    0.02937
  0   324     -5.17945    0.01987

  1   321     -5.51896    0.33131
  1   322     -5.50559    0.31968
  1   323     -5.49348    0.30852
  1   324     -5.42835    0.24090



Forces in eV/Ang:
  0 O    -0.00000    0.00905    0.79042
  1 Mo    0.00000   -0.02094   -3.07118
  2 Mo    0.00000   -0.00305    2.34881
  3 O     2.47054    0.00073   -0.42341
  4 O    -2.47054    0.00073   -0.42341
  5 O     0.00000   -0.01611    2.33016
  6 O    -0.00000    0.00184   -3.02063
  7 Mo    0.00000   -0.17026   -0.17916
  8 Mo   -0.00000    0.05598   -0.16683
  9 O     2.62135    0.01956   -0.24537
 10 O    -2.62135    0.01956   -0.24537
 11 O     0.00000   -0.02672    2.20996
 12 O    -0.00000    0.01313    0.01635
 13 Mo    0.00000   -0.08580   -0.02101
 14 Mo   -0.00000    0.02117    0.01948
 15 O     0.01872   -0.00540    0.00416
 16 O    -0.01872   -0.00540    0.00416
 17 O     0.00000   -0.12055    0.18302
 18 O     0.00000   -0.02619   -0.03649
 19 Mo    0.00000   -0.02374    0.21499
 20 Mo   -0.00000    0.31901   -0.32499
 21 O    -0.10193    0.12128    0.12731
 22 O     0.10193    0.12128    0.12731
 23 O     0.00000   -0.11739   -0.11629
 24 O     0.00000   -0.00218    0.78498
 25 Mo    0.00000   -0.01151   -3.11071
 26 Mo    0.00000   -0.00245    2.35790
 27 O     2.47476    0.00068   -0.42457
 28 O    -2.47476    0.00068   -0.42457
 29 O    -0.00000    0.00883    2.31611
 30 O     0.00000   -0.01898   -3.00113
 31 Mo   -0.00000    0.26199   -0.08768
 32 Mo    0.00000   -0.01428    0.02117
 33 O     2.61670   -0.02722   -0.26800
 34 O    -2.61670   -0.02722   -0.26800
 35 O    -0.00000    0.03759    2.20688
 36 O     0.00000   -0.02842    0.04867
 37 Mo   -0.00000    0.11512    0.07942
 38 Mo    0.00000   -0.01919    0.08896
 39 O     0.00111   -0.01786   -0.00825
 40 O    -0.00111   -0.01786   -0.00825
 41 O     0.00000   -0.09285   -0.07035
 42 O    -0.00000    0.02110   -0.09132
 43 Mo   -0.00000    0.02804   -0.16177
 44 Mo    0.00000   -0.44832   -2.52966
 45 O     0.12844   -0.14742    0.17391
 46 O    -0.12844   -0.14742    0.17391
 47 O    -0.00000    0.06787   -0.08040
 48 O     0.00000   -0.00244    0.77867
 49 Mo   -0.00000    0.01768   -3.09650
 50 Mo   -0.00000    0.00466    2.33973
 51 O     2.47013   -0.00063   -0.42549
 52 O    -2.47013   -0.00063   -0.42549
 53 O    -0.00000    0.02267    2.32801
 54 O    -0.00000    0.00693   -2.99421
 55 Mo    0.00000   -0.03341    0.12552
 56 Mo    0.00000   -0.01590   -0.04818
 57 O     2.60010    0.02796   -0.27718
 58 O    -2.60010    0.02796   -0.27718
 59 O     0.00000   -0.06292    2.45764
 60 O     0.00000   -0.00241    0.02668
 61 Mo   -0.00000    0.07484   -0.00918
 62 Mo    0.00000   -0.01393   -0.02104
 63 O     0.00298    0.01362   -0.00153
 64 O    -0.00298    0.01362   -0.00153
 65 O    -0.00000    0.02226   -0.04359
 66 O    -0.00000    0.01561   -0.01129
 67 Mo    0.00000   -0.03234    0.08259
 68 Mo   -0.00000    0.03984    0.33191
 69 O    -0.03283   -0.04995    0.54650
 70 O     0.03283   -0.04995    0.54650
 71 O    -0.00000    0.04547   -0.17014
 72 O     0.00000   -0.12817   -0.08063
 73 N     0.00000   -0.06639   -0.03430
 74 O     0.00000   -0.13451    0.86113
 75 N    -0.00000    0.63856    0.19088

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    1.892906   26.392736    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.048269   25.231751    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.592511   25.699053    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.731458   24.821183    ( 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  00:24:39  -4.16   +inf  -638.923921    3      1      
iter:   2  00:27:04  -3.43  -2.98  -639.428540    3      1      
iter:   3  00:29:28  -3.78  -2.25  -638.907037    3      1      
iter:   4  00:31:52  -4.39  -3.36  -638.908995    3      1      
iter:   5  00:34:16  -4.88  -3.93  -638.907637    3      1      
iter:   6  00:36:40  -5.35  -3.97  -638.908064    3      1      
iter:   7  00:39:04  -5.58  -4.23  -638.907656    2      1      
iter:   8  00:41:28  -5.78  -4.59  -638.907754    2      1      
iter:   9  00:43:53  -6.01  -4.77  -638.907625    2      1      
iter:  10  00:46:17  -6.37  -4.73  -638.907710    2      1      
iter:  11  00:48:41  -6.62  -4.96  -638.907661    2      1      
iter:  12  00:51:05  -6.92  -5.04  -638.907642    2      1      
iter:  13  00:53:29  -7.25  -4.98  -638.907698    2      1      
iter:  14  00:55:53  -7.49  -5.02  -638.907674    2      1      

Converged after 14 iterations.

Dipole moment: (-59.247864, -45.343337, -0.574546) |e|*Ang

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

Kinetic:       +217.978806
Potential:     -426.795946
External:        +0.000000
XC:            -442.838337
Entropy (-ST):   -1.338367
Local:          +13.416987
--------------------------
Free energy:   -639.576857
Extrapolated:  -638.907674

Fermi level: -5.40917

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.28076    0.04819
  0   322     -5.25172    0.03813
  0   323     -5.22094    0.02936
  0   324     -5.17700    0.01985

  1   321     -5.51670    0.33139
  1   322     -5.50330    0.31972
  1   323     -5.49121    0.30859
  1   324     -5.42600    0.24088



Forces in eV/Ang:
  0 O    -0.00000    0.00906    0.79002
  1 Mo    0.00000   -0.02093   -3.07176
  2 Mo    0.00000   -0.00305    2.34789
  3 O     2.47045    0.00073   -0.42369
  4 O    -2.47045    0.00073   -0.42369
  5 O     0.00000   -0.01611    2.32981
  6 O    -0.00000    0.00183   -3.02104
  7 Mo    0.00000   -0.17025   -0.17936
  8 Mo   -0.00000    0.05590   -0.16696
  9 O     2.62154    0.01957   -0.24549
 10 O    -2.62154    0.01957   -0.24549
 11 O     0.00000   -0.02672    2.21014
 12 O    -0.00000    0.01286    0.01630
 13 Mo    0.00000   -0.08608   -0.02056
 14 Mo   -0.00000    0.02120    0.02000
 15 O     0.01886   -0.00544    0.00429
 16 O    -0.01886   -0.00544    0.00429
 17 O     0.00000   -0.12010    0.18361
 18 O     0.00000   -0.02610   -0.03585
 19 Mo    0.00000   -0.02304    0.21454
 20 Mo   -0.00000    0.31927   -0.32477
 21 O    -0.10185    0.12111    0.12748
 22 O     0.10185    0.12111    0.12748
 23 O     0.00000   -0.11700   -0.11584
 24 O     0.00000   -0.00218    0.78458
 25 Mo    0.00000   -0.01150   -3.11128
 26 Mo    0.00000   -0.00245    2.35698
 27 O     2.47465    0.00068   -0.42486
 28 O    -2.47465    0.00068   -0.42486
 29 O    -0.00000    0.00885    2.31579
 30 O     0.00000   -0.01896   -3.00154
 31 Mo   -0.00000    0.26198   -0.08792
 32 Mo    0.00000   -0.01425    0.02114
 33 O     2.61686   -0.02723   -0.26815
 34 O    -2.61686   -0.02723   -0.26815
 35 O    -0.00000    0.03759    2.20715
 36 O     0.00000   -0.02837    0.04860
 37 Mo   -0.00000    0.11570    0.08002
 38 Mo    0.00000   -0.01929    0.08935
 39 O     0.00119   -0.01784   -0.00806
 40 O    -0.00119   -0.01784   -0.00806
 41 O     0.00000   -0.09211   -0.07308
 42 O    -0.00000    0.02100   -0.09105
 43 Mo   -0.00000    0.02748   -0.16208
 44 Mo    0.00000   -0.44675   -2.56483
 45 O     0.12723   -0.14786    0.17482
 46 O    -0.12723   -0.14786    0.17482
 47 O    -0.00000    0.06701   -0.07961
 48 O     0.00000   -0.00245    0.77829
 49 Mo   -0.00000    0.01765   -3.09707
 50 Mo   -0.00000    0.00465    2.33882
 51 O     2.47003   -0.00063   -0.42578
 52 O    -2.47003   -0.00063   -0.42578
 53 O    -0.00000    0.02265    2.32767
 54 O    -0.00000    0.00694   -2.99463
 55 Mo    0.00000   -0.03341    0.12527
 56 Mo    0.00000   -0.01584   -0.04821
 57 O     2.60029    0.02797   -0.27730
 58 O    -2.60029    0.02797   -0.27730
 59 O     0.00000   -0.06290    2.45806
 60 O     0.00000   -0.00198    0.02656
 61 Mo   -0.00000    0.07335   -0.00824
 62 Mo    0.00000   -0.01393   -0.02036
 63 O     0.00300    0.01370   -0.00141
 64 O    -0.00300    0.01370   -0.00141
 65 O    -0.00000    0.02254   -0.04269
 66 O    -0.00000    0.01571   -0.01147
 67 Mo    0.00000   -0.03199    0.08161
 68 Mo   -0.00000    0.03963    0.33025
 69 O    -0.03271   -0.04931    0.54627
 70 O     0.03271   -0.04931    0.54627
 71 O    -0.00000    0.04573   -0.16969
 72 O     0.00000   -0.11688   -0.08747
 73 N     0.00000   -0.04118   -0.02822
 74 O     0.00000   -0.10650    0.91498
 75 N    -0.00000    0.60012    0.17293

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    1.899568   26.392446    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.051781   25.230951    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.597739   25.693161    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.734924   24.818959    ( 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  01:04:02  -3.47   +inf  -638.918424    3      1      
iter:   2  01:06:27  -3.35  -2.97  -639.494208    3      1      
iter:   3  01:08:51  -3.68  -2.22  -638.902013    3      1      
iter:   4  01:11:15  -4.34  -3.52  -638.904332    3      1      
iter:   5  01:13:39  -4.75  -3.73  -638.902079    3      1      
iter:   6  01:16:03  -5.13  -3.90  -638.903001    2      1      
iter:   7  01:18:27  -5.33  -4.11  -638.902476    2      1      
iter:   8  01:20:51  -5.46  -4.39  -638.902638    2      1      
iter:   9  01:23:15  -5.55  -4.59  -638.902440    2      1      
iter:  10  01:25:40  -5.95  -4.32  -638.902513    2      1      
iter:  11  01:28:03  -6.24  -4.38  -638.902567    2      1      
iter:  12  01:30:27  -6.64  -4.74  -638.902459    2      1      
iter:  13  01:32:51  -6.84  -4.92  -638.902601    2      1      
iter:  14  01:35:15  -6.95  -4.67  -638.902537    2      1      
iter:  15  01:37:40  -7.34  -4.92  -638.902566    2      1      
iter:  16  01:40:05  -7.43  -4.90  -638.902542    2      1      

Converged after 16 iterations.

Dipole moment: (-59.247841, -45.343556, -0.571806) |e|*Ang

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

Kinetic:       +218.291012
Potential:     -427.036754
External:        +0.000000
XC:            -442.903677
Entropy (-ST):   -1.338006
Local:          +13.415880
--------------------------
Free energy:   -639.571545
Extrapolated:  -638.902542

Fermi level: -5.40656

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.27823    0.04822
  0   322     -5.24852    0.03794
  0   323     -5.21840    0.02938
  0   324     -5.17444    0.01986

  1   321     -5.51420    0.33147
  1   322     -5.50079    0.31981
  1   323     -5.48854    0.30853
  1   324     -5.42344    0.24093



Forces in eV/Ang:
  0 O    -0.00000    0.00906    0.78989
  1 Mo    0.00000   -0.02097   -3.07219
  2 Mo    0.00000   -0.00305    2.34772
  3 O     2.47054    0.00073   -0.42381
  4 O    -2.47054    0.00073   -0.42381
  5 O     0.00000   -0.01611    2.32994
  6 O    -0.00000    0.00184   -3.02119
  7 Mo    0.00000   -0.17024   -0.17925
  8 Mo   -0.00000    0.05587   -0.16671
  9 O     2.62176    0.01956   -0.24541
 10 O    -2.62176    0.01956   -0.24541
 11 O     0.00000   -0.02670    2.21038
 12 O    -0.00000    0.01266    0.01615
 13 Mo    0.00000   -0.08645   -0.02060
 14 Mo   -0.00000    0.02118    0.01994
 15 O     0.01903   -0.00539    0.00449
 16 O    -0.01903   -0.00539    0.00449
 17 O     0.00000   -0.11985    0.18458
 18 O     0.00000   -0.02613   -0.03597
 19 Mo    0.00000   -0.02351    0.21502
 20 Mo   -0.00000    0.32002   -0.32725
 21 O    -0.10179    0.12101    0.12826
 22 O     0.10179    0.12101    0.12826
 23 O     0.00000   -0.11675   -0.11473
 24 O     0.00000   -0.00218    0.78443
 25 Mo    0.00000   -0.01147   -3.11171
 26 Mo    0.00000   -0.00245    2.35681
 27 O     2.47473    0.00068   -0.42497
 28 O    -2.47473    0.00068   -0.42497
 29 O    -0.00000    0.00884    2.31588
 30 O     0.00000   -0.01895   -3.00169
 31 Mo   -0.00000    0.26197   -0.08778
 32 Mo    0.00000   -0.01423    0.02133
 33 O     2.61704   -0.02722   -0.26806
 34 O    -2.61704   -0.02722   -0.26806
 35 O    -0.00000    0.03760    2.20737
 36 O     0.00000   -0.02840    0.04835
 37 Mo   -0.00000    0.11706    0.08050
 38 Mo    0.00000   -0.01917    0.08940
 39 O     0.00127   -0.01785   -0.00790
 40 O    -0.00127   -0.01785   -0.00790
 41 O     0.00000   -0.09252   -0.07792
 42 O    -0.00000    0.02115   -0.09045
 43 Mo   -0.00000    0.02731   -0.16169
 44 Mo    0.00000   -0.43103   -2.62383
 45 O     0.12628   -0.14848    0.17445
 46 O    -0.12628   -0.14848    0.17445
 47 O    -0.00000    0.06684   -0.07854
 48 O     0.00000   -0.00244    0.77813
 49 Mo   -0.00000    0.01764   -3.09748
 50 Mo   -0.00000    0.00464    2.33866
 51 O     2.47010   -0.00063   -0.42589
 52 O    -2.47010   -0.00063   -0.42589
 53 O    -0.00000    0.02267    2.32786
 54 O    -0.00000    0.00690   -2.99480
 55 Mo    0.00000   -0.03339    0.12540
 56 Mo    0.00000   -0.01579   -0.04806
 57 O     2.60048    0.02796   -0.27722
 58 O    -2.60048    0.02796   -0.27722
 59 O     0.00000   -0.06293    2.45813
 60 O     0.00000   -0.00170    0.02642
 61 Mo   -0.00000    0.07173   -0.00738
 62 Mo    0.00000   -0.01415   -0.02027
 63 O     0.00303    0.01371   -0.00127
 64 O    -0.00303    0.01371   -0.00127
 65 O    -0.00000    0.02272   -0.04248
 66 O    -0.00000    0.01558   -0.01122
 67 Mo    0.00000   -0.03057    0.08222
 68 Mo   -0.00000    0.03822    0.33079
 69 O    -0.03217   -0.04851    0.54546
 70 O     0.03217   -0.04851    0.54546
 71 O    -0.00000    0.04506   -0.16943
 72 O     0.00000   -0.13375   -0.09821
 73 N     0.00000   -0.03749   -0.01341
 74 O     0.00000   -0.03155    0.99272
 75 N    -0.00000    0.54953    0.11811

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    1.899647   26.392148    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.054040   25.230857    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.601178   25.691082    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.736943   24.818600    ( 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  01:50:23  -4.22   +inf  -638.901121    3      1      
iter:   2  01:52:47  -4.82  -3.83  -638.902956    3      1      
iter:   3  01:55:12  -5.09  -3.55  -638.903984    3      1      
iter:   4  01:57:36  -5.53  -3.62  -638.901295    2      1      
iter:   5  02:00:00  -5.83  -4.53  -638.901445    2      1      
iter:   6  02:02:24  -5.77  -4.66  -638.901385    2      1      
iter:   7  02:04:48  -6.15  -4.78  -638.901365    2      1      
iter:   8  02:07:13  -6.38  -4.98  -638.901319    2      1      
iter:   9  02:09:36  -6.65  -4.83  -638.901342    2      1      
iter:  10  02:12:00  -6.98  -5.09  -638.901396    2      1      
iter:  11  02:14:24  -7.24  -5.19  -638.901335    2      1      
iter:  12  02:16:48  -7.53  -5.14  -638.901431    2      1      

Converged after 12 iterations.

Dipole moment: (-59.247832, -45.343753, -0.571132) |e|*Ang

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

Kinetic:       +218.349271
Potential:     -427.083435
External:        +0.000000
XC:            -442.914708
Entropy (-ST):   -1.337882
Local:          +13.416383
--------------------------
Free energy:   -639.570372
Extrapolated:  -638.901431

Fermi level: -5.40606

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.27753    0.04814
  0   322     -5.24827    0.03802
  0   323     -5.21786    0.02937
  0   324     -5.17412    0.01990

  1   321     -5.51365    0.33143
  1   322     -5.50018    0.31970
  1   323     -5.48815    0.30864
  1   324     -5.42277    0.24074



Forces in eV/Ang:
  0 O    -0.00000    0.00906    0.79008
  1 Mo    0.00000   -0.02097   -3.07231
  2 Mo    0.00000   -0.00305    2.34750
  3 O     2.47011    0.00073   -0.42394
  4 O    -2.47011    0.00073   -0.42394
  5 O     0.00000   -0.01609    2.32967
  6 O    -0.00000    0.00185   -3.02132
  7 Mo    0.00000   -0.17027   -0.17956
  8 Mo   -0.00000    0.05583   -0.16683
  9 O     2.62161    0.01956   -0.24567
 10 O    -2.62161    0.01956   -0.24567
 11 O     0.00000   -0.02668    2.21017
 12 O    -0.00000    0.01274    0.01595
 13 Mo    0.00000   -0.08680   -0.02130
 14 Mo   -0.00000    0.02112    0.01973
 15 O     0.01904   -0.00534    0.00440
 16 O    -0.01904   -0.00534    0.00440
 17 O     0.00000   -0.11979    0.18422
 18 O     0.00000   -0.02614   -0.03599
 19 Mo    0.00000   -0.02381    0.21402
 20 Mo   -0.00000    0.32220   -0.32601
 21 O    -0.10174    0.12133    0.12793
 22 O     0.10174    0.12133    0.12793
 23 O     0.00000   -0.11661   -0.11487
 24 O     0.00000   -0.00219    0.78462
 25 Mo    0.00000   -0.01148   -3.11183
 26 Mo    0.00000   -0.00245    2.35658
 27 O     2.47430    0.00068   -0.42510
 28 O    -2.47430    0.00068   -0.42510
 29 O    -0.00000    0.00882    2.31557
 30 O     0.00000   -0.01894   -3.00182
 31 Mo   -0.00000    0.26199   -0.08809
 32 Mo    0.00000   -0.01420    0.02117
 33 O     2.61688   -0.02723   -0.26831
 34 O    -2.61688   -0.02723   -0.26831
 35 O    -0.00000    0.03763    2.20715
 36 O     0.00000   -0.02840    0.04818
 37 Mo   -0.00000    0.11711    0.07996
 38 Mo    0.00000   -0.01920    0.08874
 39 O     0.00127   -0.01786   -0.00802
 40 O    -0.00127   -0.01786   -0.00802
 41 O     0.00000   -0.09219   -0.07866
 42 O    -0.00000    0.02105   -0.09002
 43 Mo   -0.00000    0.02736   -0.16256
 44 Mo    0.00000   -0.42848   -2.64707
 45 O     0.12631   -0.14855    0.17484
 46 O    -0.12631   -0.14855    0.17484
 47 O    -0.00000    0.06630   -0.07847
 48 O     0.00000   -0.00244    0.77833
 49 Mo   -0.00000    0.01765   -3.09761
 50 Mo   -0.00000    0.00464    2.33844
 51 O     2.46967   -0.00063   -0.42603
 52 O    -2.46967   -0.00063   -0.42603
 53 O    -0.00000    0.02267    2.32756
 54 O    -0.00000    0.00689   -2.99494
 55 Mo    0.00000   -0.03338    0.12514
 56 Mo    0.00000   -0.01579   -0.04809
 57 O     2.60033    0.02797   -0.27748
 58 O    -2.60033    0.02797   -0.27748
 59 O     0.00000   -0.06296    2.45780
 60 O     0.00000   -0.00169    0.02612
 61 Mo   -0.00000    0.07148   -0.00780
 62 Mo    0.00000   -0.01410   -0.02072
 63 O     0.00307    0.01368   -0.00143
 64 O    -0.00307    0.01368   -0.00143
 65 O    -0.00000    0.02315   -0.04248
 66 O    -0.00000    0.01568   -0.01110
 67 Mo    0.00000   -0.03012    0.08088
 68 Mo   -0.00000    0.03761    0.33017
 69 O    -0.03099   -0.04828    0.54388
 70 O     0.03099   -0.04828    0.54388
 71 O    -0.00000    0.04534   -0.16998
 72 O     0.00000   -0.12462   -0.10436
 73 N     0.00000   -0.05862   -0.01764
 74 O     0.00000   -0.00714    1.01859
 75 N    -0.00000    0.52923    0.12286

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    1.897746   26.392952    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.059979   25.232357    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.610016   25.688155    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.739774   24.819205    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:30:12  -3.37   +inf  -638.901037    3      1      
iter:   2  02:32:36  -3.72  -3.17  -639.026841    3      1      
iter:   3  02:35:01  -4.02  -2.59  -638.904731    3      1      
iter:   4  02:37:25  -4.37  -3.32  -638.901152    3      1      
iter:   5  02:39:49  -4.67  -3.64  -638.899828    3      1      
iter:   6  02:42:13  -4.91  -3.96  -638.900761    3      1      
iter:   7  02:44:37  -5.18  -4.02  -638.899549    2      1      
iter:   8  02:47:01  -5.55  -4.09  -638.900038    2      1      
iter:   9  02:49:25  -5.72  -4.41  -638.900122    1      1      
iter:  10  02:51:48  -5.76  -4.26  -638.899884    3      1      
iter:  11  02:54:12  -6.11  -4.18  -638.899988    2      1      
iter:  12  02:56:36  -6.54  -4.70  -638.900008    2      1      
iter:  13  02:59:00  -6.69  -4.93  -638.899753    2      1      
iter:  14  03:01:24  -7.00  -4.59  -638.899948    2      1      
iter:  15  03:03:48  -7.45  -5.17  -638.899984    2      1      

Converged after 15 iterations.

Dipole moment: (-59.247835, -45.344302, -0.574548) |e|*Ang

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

Kinetic:       +218.123846
Potential:     -426.897493
External:        +0.000000
XC:            -442.872989
Entropy (-ST):   -1.337561
Local:          +13.415433
--------------------------
Free energy:   -639.568765
Extrapolated:  -638.899984

Fermi level: -5.40928

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.28070    0.04813
  0   322     -5.25185    0.03813
  0   323     -5.22109    0.02937
  0   324     -5.17788    0.01999

  1   321     -5.51684    0.33140
  1   322     -5.50333    0.31965
  1   323     -5.49128    0.30855
  1   324     -5.42596    0.24072



Forces in eV/Ang:
  0 O    -0.00000    0.00907    0.79046
  1 Mo    0.00000   -0.02097   -3.07194
  2 Mo    0.00000   -0.00304    2.34808
  3 O     2.47017    0.00073   -0.42373
  4 O    -2.47017    0.00073   -0.42373
  5 O     0.00000   -0.01607    2.32953
  6 O    -0.00000    0.00185   -3.02128
  7 Mo    0.00000   -0.17034   -0.17962
  8 Mo   -0.00000    0.05589   -0.16717
  9 O     2.62153    0.01958   -0.24591
 10 O    -2.62153    0.01958   -0.24591
 11 O     0.00000   -0.02668    2.20993
 12 O    -0.00000    0.01292    0.01573
 13 Mo    0.00000   -0.08769   -0.02255
 14 Mo   -0.00000    0.02105    0.01946
 15 O     0.01888   -0.00530    0.00428
 16 O    -0.01888   -0.00530    0.00428
 17 O     0.00000   -0.12033    0.18502
 18 O     0.00000   -0.02601   -0.03618
 19 Mo    0.00000   -0.02392    0.21467
 20 Mo   -0.00000    0.32879   -0.32069
 21 O    -0.10217    0.12190    0.12730
 22 O     0.10217    0.12190    0.12730
 23 O     0.00000   -0.11621   -0.11720
 24 O     0.00000   -0.00218    0.78500
 25 Mo    0.00000   -0.01149   -3.11143
 26 Mo    0.00000   -0.00247    2.35717
 27 O     2.47436    0.00068   -0.42489
 28 O    -2.47436    0.00068   -0.42489
 29 O    -0.00000    0.00882    2.31545
 30 O     0.00000   -0.01896   -3.00172
 31 Mo   -0.00000    0.26208   -0.08822
 32 Mo    0.00000   -0.01418    0.02088
 33 O     2.61677   -0.02725   -0.26850
 34 O    -2.61677   -0.02725   -0.26850
 35 O    -0.00000    0.03764    2.20691
 36 O     0.00000   -0.02844    0.04803
 37 Mo   -0.00000    0.11694    0.07918
 38 Mo    0.00000   -0.01922    0.08794
 39 O     0.00116   -0.01780   -0.00812
 40 O    -0.00116   -0.01780   -0.00812
 41 O     0.00000   -0.09318   -0.07620
 42 O    -0.00000    0.02099   -0.08975
 43 Mo   -0.00000    0.02752   -0.16104
 44 Mo    0.00000   -0.41600   -2.64201
 45 O     0.12610   -0.14613    0.17367
 46 O    -0.12610   -0.14613    0.17367
 47 O    -0.00000    0.06677   -0.07948
 48 O     0.00000   -0.00245    0.77868
 49 Mo   -0.00000    0.01766   -3.09719
 50 Mo   -0.00000    0.00465    2.33904
 51 O     2.46973   -0.00062   -0.42582
 52 O    -2.46973   -0.00062   -0.42582
 53 O    -0.00000    0.02266    2.32736
 54 O    -0.00000    0.00691   -2.99490
 55 Mo    0.00000   -0.03338    0.12512
 56 Mo    0.00000   -0.01586   -0.04829
 57 O     2.60025    0.02795   -0.27769
 58 O    -2.60025    0.02795   -0.27769
 59 O     0.00000   -0.06299    2.45758
 60 O     0.00000   -0.00191    0.02586
 61 Mo   -0.00000    0.07270   -0.00862
 62 Mo    0.00000   -0.01399   -0.02138
 63 O     0.00304    0.01356   -0.00159
 64 O    -0.00304    0.01356   -0.00159
 65 O    -0.00000    0.02411   -0.04180
 66 O    -0.00000    0.01572   -0.01072
 67 Mo    0.00000   -0.02983    0.08387
 68 Mo   -0.00000    0.03451    0.33211
 69 O    -0.03086   -0.04986    0.53972
 70 O     0.03086   -0.04986    0.53972
 71 O    -0.00000    0.04443   -0.17207
 72 O     0.00000   -0.08248   -0.12212
 73 N     0.00000   -0.10422   -0.03206
 74 O     0.00000   -0.04943    0.93829
 75 N    -0.00000    0.57650    0.20751

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    1.897283   26.395175    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.065492   25.234795    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.617436   25.685442    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.741752   24.821563    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:14:11  -3.47   +inf  -638.900367    3      1      
iter:   2  03:16:35  -3.61  -3.11  -639.140068    3      1      
iter:   3  03:18:59  -3.94  -2.43  -638.902562    3      1      
iter:   4  03:21:23  -4.32  -3.39  -638.898557    3      1      
iter:   5  03:23:47  -4.65  -3.67  -638.897606    3      1      
iter:   6  03:26:11  -5.00  -3.98  -638.899104    3      1      
iter:   7  03:28:35  -5.14  -3.93  -638.897566    2      1      
iter:   8  03:31:00  -5.47  -3.96  -638.897973    2      1      
iter:   9  03:33:24  -5.80  -4.59  -638.898135    2      1      
iter:  10  03:35:48  -6.00  -4.35  -638.898011    3      1      
iter:  11  03:38:11  -6.11  -4.23  -638.898020    2      1      
iter:  12  03:40:35  -6.56  -4.82  -638.898112    2      1      
iter:  13  03:42:58  -6.81  -4.83  -638.897926    2      1      
iter:  14  03:45:22  -7.22  -4.80  -638.898009    2      1      
iter:  15  03:47:45  -7.54  -5.25  -638.898025    2      1      

Converged after 15 iterations.

Dipole moment: (-59.247835, -45.342739, -0.577271) |e|*Ang

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

Kinetic:       +217.942187
Potential:     -426.744041
External:        +0.000000
XC:            -442.845042
Entropy (-ST):   -1.337298
Local:          +13.417521
--------------------------
Free energy:   -639.566674
Extrapolated:  -638.898025

Fermi level: -5.41175

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.28331    0.04818
  0   322     -5.25444    0.03817
  0   323     -5.22362    0.02939
  0   324     -5.18073    0.02006

  1   321     -5.51931    0.33141
  1   322     -5.50585    0.31970
  1   323     -5.49359    0.30840
  1   324     -5.42855    0.24085



Forces in eV/Ang:
  0 O    -0.00000    0.00905    0.79046
  1 Mo    0.00000   -0.02098   -3.07185
  2 Mo    0.00000   -0.00304    2.34830
  3 O     2.47048    0.00073   -0.42366
  4 O    -2.47048    0.00073   -0.42366
  5 O     0.00000   -0.01608    2.32991
  6 O    -0.00000    0.00185   -3.02097
  7 Mo    0.00000   -0.17038   -0.17928
  8 Mo   -0.00000    0.05598   -0.16722
  9 O     2.62163    0.01958   -0.24583
 10 O    -2.62163    0.01958   -0.24583
 11 O     0.00000   -0.02671    2.21016
 12 O    -0.00000    0.01316    0.01617
 13 Mo    0.00000   -0.08844   -0.02302
 14 Mo   -0.00000    0.02102    0.01971
 15 O     0.01874   -0.00527    0.00436
 16 O    -0.01874   -0.00527    0.00436
 17 O     0.00000   -0.12134    0.18678
 18 O     0.00000   -0.02587   -0.03639
 19 Mo    0.00000   -0.02393    0.21572
 20 Mo   -0.00000    0.33587   -0.31777
 21 O    -0.10273    0.12221    0.12721
 22 O     0.10273    0.12221    0.12721
 23 O     0.00000   -0.11587   -0.11898
 24 O     0.00000   -0.00217    0.78500
 25 Mo    0.00000   -0.01150   -3.11134
 26 Mo    0.00000   -0.00247    2.35740
 27 O     2.47466    0.00068   -0.42482
 28 O    -2.47466    0.00068   -0.42482
 29 O    -0.00000    0.00882    2.31579
 30 O     0.00000   -0.01899   -3.00141
 31 Mo   -0.00000    0.26212   -0.08796
 32 Mo    0.00000   -0.01420    0.02086
 33 O     2.61690   -0.02725   -0.26840
 34 O    -2.61690   -0.02725   -0.26840
 35 O    -0.00000    0.03763    2.20711
 36 O     0.00000   -0.02857    0.04840
 37 Mo   -0.00000    0.11661    0.07911
 38 Mo    0.00000   -0.01924    0.08792
 39 O     0.00107   -0.01780   -0.00804
 40 O    -0.00107   -0.01780   -0.00804
 41 O     0.00000   -0.09490   -0.07134
 42 O    -0.00000    0.02108   -0.08965
 43 Mo   -0.00000    0.02753   -0.15960
 44 Mo    0.00000   -0.41379   -2.60715
 45 O     0.12541   -0.14320    0.17420
 46 O    -0.12541   -0.14320    0.17420
 47 O    -0.00000    0.06730   -0.07951
 48 O     0.00000   -0.00246    0.77865
 49 Mo   -0.00000    0.01768   -3.09707
 50 Mo   -0.00000    0.00465    2.33927
 51 O     2.47004   -0.00061   -0.42575
 52 O    -2.47004   -0.00061   -0.42575
 53 O    -0.00000    0.02266    2.32766
 54 O    -0.00000    0.00693   -2.99461
 55 Mo    0.00000   -0.03337    0.12546
 56 Mo    0.00000   -0.01593   -0.04825
 57 O     2.60033    0.02795   -0.27762
 58 O    -2.60033    0.02795   -0.27762
 59 O     0.00000   -0.06298    2.45775
 60 O     0.00000   -0.00228    0.02620
 61 Mo   -0.00000    0.07459   -0.00911
 62 Mo    0.00000   -0.01387   -0.02126
 63 O     0.00298    0.01348   -0.00149
 64 O    -0.00298    0.01348   -0.00149
 65 O    -0.00000    0.02478   -0.04145
 66 O    -0.00000    0.01567   -0.01036
 67 Mo    0.00000   -0.02903    0.08537
 68 Mo   -0.00000    0.03252    0.33374
 69 O    -0.03175   -0.05202    0.53803
 70 O     0.03175   -0.05202    0.53803
 71 O    -0.00000    0.04336   -0.17299
 72 O     0.00000   -0.05796   -0.13928
 73 N     0.00000   -0.12926   -0.03383
 74 O     0.00000   -0.03561    0.94210
 75 N    -0.00000    0.55279    0.16144

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    1.899309   26.398327    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.072046   25.238267    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.628307   25.681850    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.743522   24.823739    ( 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  03:53:17  -3.20   +inf  -638.903050    3      1      
iter:   2  03:55:41  -3.59  -3.17  -638.999049    3      1      
iter:   3  03:58:06  -3.82  -2.57  -638.927092    3      1      
iter:   4  04:00:29  -4.20  -2.92  -638.896474    3      1      
iter:   5  04:02:53  -4.53  -3.51  -638.894847    3      1      
iter:   6  04:05:17  -4.74  -3.86  -638.894862    2      1      
iter:   7  04:07:41  -4.92  -4.15  -638.894257    2      1      
iter:   8  04:10:04  -5.26  -4.11  -638.894527    2      1      
iter:   9  04:12:28  -5.50  -4.36  -638.894062    2      1      
iter:  10  04:14:52  -5.73  -4.16  -638.894897    3      1      
iter:  11  04:17:16  -5.83  -4.14  -638.894601    2      1      
iter:  12  04:19:40  -6.21  -4.38  -638.894479    2      1      
iter:  13  04:22:03  -6.33  -4.79  -638.894419    2      1      
iter:  14  04:24:27  -6.53  -4.72  -638.894482    2      1      
iter:  15  04:26:50  -6.88  -5.04  -638.894351    2      1      
iter:  16  04:29:13  -7.16  -4.74  -638.894504    2      1      
iter:  17  04:31:36  -7.39  -4.99  -638.894506    2      1      
iter:  18  04:33:58  -7.59  -4.87  -638.894505    2      1      

Converged after 18 iterations.

Dipole moment: (-59.247811, -45.343053, -0.581497) |e|*Ang

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

Kinetic:       +217.607737
Potential:     -426.467217
External:        +0.000000
XC:            -442.783446
Entropy (-ST):   -1.336546
Local:          +13.416695
--------------------------
Free energy:   -639.562779
Extrapolated:  -638.894505

Fermi level: -5.41585

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.28742    0.04818
  0   322     -5.25835    0.03811
  0   323     -5.22780    0.02941
  0   324     -5.18557    0.02020

  1   321     -5.52357    0.33154
  1   322     -5.51005    0.31977
  1   323     -5.49758    0.30829
  1   324     -5.43266    0.24085



Forces in eV/Ang:
  0 O    -0.00000    0.00905    0.79045
  1 Mo    0.00000   -0.02104   -3.07257
  2 Mo    0.00000   -0.00303    2.34764
  3 O     2.47033    0.00072   -0.42386
  4 O    -2.47033    0.00072   -0.42386
  5 O     0.00000   -0.01609    2.33035
  6 O    -0.00000    0.00186   -3.02162
  7 Mo    0.00000   -0.17043   -0.17926
  8 Mo   -0.00000    0.05611   -0.16742
  9 O     2.62190    0.01957   -0.24555
 10 O    -2.62190    0.01957   -0.24555
 11 O     0.00000   -0.02669    2.21061
 12 O    -0.00000    0.01356    0.01706
 13 Mo    0.00000   -0.08948   -0.02283
 14 Mo   -0.00000    0.02096    0.02082
 15 O     0.01867   -0.00524    0.00506
 16 O    -0.01867   -0.00524    0.00506
 17 O     0.00000   -0.12288    0.19026
 18 O     0.00000   -0.02565   -0.03623
 19 Mo    0.00000   -0.02407    0.21738
 20 Mo   -0.00000    0.34383   -0.31848
 21 O    -0.10310    0.12254    0.12778
 22 O     0.10310    0.12254    0.12778
 23 O     0.00000   -0.11535   -0.12167
 24 O     0.00000   -0.00217    0.78497
 25 Mo    0.00000   -0.01150   -3.11210
 26 Mo    0.00000   -0.00248    2.35679
 27 O     2.47451    0.00067   -0.42501
 28 O    -2.47451    0.00067   -0.42501
 29 O    -0.00000    0.00880    2.31615
 30 O     0.00000   -0.01897   -3.00207
 31 Mo   -0.00000    0.26214   -0.08803
 32 Mo    0.00000   -0.01423    0.02057
 33 O     2.61722   -0.02726   -0.26810
 34 O    -2.61722   -0.02726   -0.26810
 35 O    -0.00000    0.03764    2.20767
 36 O     0.00000   -0.02869    0.04924
 37 Mo   -0.00000    0.11635    0.07922
 38 Mo    0.00000   -0.01919    0.08823
 39 O     0.00112   -0.01770   -0.00731
 40 O    -0.00112   -0.01770   -0.00731
 41 O     0.00000   -0.09800   -0.06441
 42 O    -0.00000    0.02102   -0.08904
 43 Mo   -0.00000    0.02723   -0.15665
 44 Mo    0.00000   -0.40046   -2.56419
 45 O     0.12412   -0.13971    0.17266
 46 O    -0.12412   -0.13971    0.17266
 47 O    -0.00000    0.06849   -0.08110
 48 O     0.00000   -0.00246    0.77859
 49 Mo   -0.00000    0.01773   -3.09778
 50 Mo   -0.00000    0.00465    2.33864
 51 O     2.46988   -0.00061   -0.42595
 52 O    -2.46988   -0.00061   -0.42595
 53 O    -0.00000    0.02268    2.32803
 54 O    -0.00000    0.00688   -2.99526
 55 Mo    0.00000   -0.03333    0.12550
 56 Mo    0.00000   -0.01601   -0.04843
 57 O     2.60061    0.02795   -0.27735
 58 O    -2.60061    0.02795   -0.27735
 59 O     0.00000   -0.06302    2.45807
 60 O     0.00000   -0.00300    0.02726
 61 Mo   -0.00000    0.07752   -0.00949
 62 Mo    0.00000   -0.01382   -0.02073
 63 O     0.00320    0.01331   -0.00067
 64 O    -0.00320    0.01331   -0.00067
 65 O    -0.00000    0.02553   -0.04057
 66 O    -0.00000    0.01560   -0.00939
 67 Mo    0.00000   -0.02770    0.08938
 68 Mo   -0.00000    0.02917    0.33621
 69 O    -0.03358   -0.05473    0.53338
 70 O     0.03358   -0.05473    0.53338
 71 O    -0.00000    0.04156   -0.17560
 72 O     0.00000   -0.04439   -0.12771
 73 N     0.00000   -0.14728   -0.00867
 74 O     0.00000   -0.09721    0.86093
 75 N    -0.00000    0.59432    0.19886

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    1.902431   26.400578    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.075637   25.240788    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.636643   25.678100    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.745937   24.825750    ( 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  04:39:30  -3.46   +inf  -638.898641    3      1      
iter:   2  04:41:55  -3.70  -3.17  -639.011801    3      1      
iter:   3  04:44:19  -3.93  -2.53  -638.913448    3      1      
iter:   4  04:46:43  -4.37  -3.03  -638.892702    3      1      
iter:   5  04:49:07  -4.81  -3.84  -638.891556    3      1      
iter:   6  04:51:32  -5.01  -4.21  -638.892051    2      1      
iter:   7  04:53:56  -5.25  -4.14  -638.891389    2      1      
iter:   8  04:56:20  -5.61  -4.30  -638.891487    2      1      
iter:   9  04:58:44  -5.88  -4.62  -638.891794    2      1      
iter:  10  05:01:09  -6.05  -4.39  -638.891488    2      1      
iter:  11  05:03:33  -6.23  -4.54  -638.891652    2      1      
iter:  12  05:05:57  -6.54  -4.66  -638.891493    2      1      
iter:  13  05:08:21  -6.84  -4.79  -638.891650    2      1      
iter:  14  05:10:45  -7.04  -4.75  -638.891502    2      1      
iter:  15  05:13:10  -7.38  -4.96  -638.891571    2      1      
iter:  16  05:15:32  -7.68  -5.06  -638.891578    2      1      

Converged after 16 iterations.

Dipole moment: (-59.247780, -45.344034, -0.580029) |e|*Ang

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

Kinetic:       +217.544405
Potential:     -426.411404
External:        +0.000000
XC:            -442.774121
Entropy (-ST):   -1.336153
Local:          +13.417618
--------------------------
Free energy:   -639.559655
Extrapolated:  -638.891578

Fermi level: -5.41446

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.28603    0.04818
  0   322     -5.25672    0.03804
  0   323     -5.22646    0.02942
  0   324     -5.18454    0.02026

  1   321     -5.52219    0.33155
  1   322     -5.50866    0.31977
  1   323     -5.49614    0.30825
  1   324     -5.43125    0.24083



Forces in eV/Ang:
  0 O    -0.00000    0.00904    0.79039
  1 Mo    0.00000   -0.02107   -3.07257
  2 Mo    0.00000   -0.00304    2.34775
  3 O     2.47024    0.00072   -0.42387
  4 O    -2.47024    0.00072   -0.42387
  5 O     0.00000   -0.01609    2.33043
  6 O    -0.00000    0.00186   -3.02159
  7 Mo    0.00000   -0.17045   -0.17907
  8 Mo   -0.00000    0.05615   -0.16748
  9 O     2.62190    0.01957   -0.24559
 10 O    -2.62190    0.01957   -0.24559
 11 O     0.00000   -0.02669    2.21079
 12 O    -0.00000    0.01374    0.01736
 13 Mo    0.00000   -0.09001   -0.02341
 14 Mo   -0.00000    0.02092    0.02050
 15 O     0.01847   -0.00521    0.00505
 16 O    -0.01847   -0.00521    0.00505
 17 O     0.00000   -0.12393    0.19208
 18 O     0.00000   -0.02554   -0.03673
 19 Mo    0.00000   -0.02442    0.21768
 20 Mo   -0.00000    0.34805   -0.32270
 21 O    -0.10314    0.12289    0.12856
 22 O     0.10314    0.12289    0.12856
 23 O     0.00000   -0.11478   -0.12106
 24 O     0.00000   -0.00217    0.78488
 25 Mo    0.00000   -0.01147   -3.11209
 26 Mo    0.00000   -0.00249    2.35688
 27 O     2.47443    0.00067   -0.42502
 28 O    -2.47443    0.00067   -0.42502
 29 O    -0.00000    0.00878    2.31622
 30 O     0.00000   -0.01897   -3.00203
 31 Mo   -0.00000    0.26216   -0.08788
 32 Mo    0.00000   -0.01426    0.02046
 33 O     2.61723   -0.02727   -0.26812
 34 O    -2.61723   -0.02727   -0.26812
 35 O    -0.00000    0.03765    2.20773
 36 O     0.00000   -0.02881    0.04955
 37 Mo   -0.00000    0.11638    0.07858
 38 Mo    0.00000   -0.01909    0.08746
 39 O     0.00097   -0.01767   -0.00728
 40 O    -0.00097   -0.01767   -0.00728
 41 O     0.00000   -0.09944   -0.06203
 42 O    -0.00000    0.02101   -0.08865
 43 Mo   -0.00000    0.02766   -0.15539
 44 Mo    0.00000   -0.39982   -2.53537
 45 O     0.12335   -0.13814    0.17426
 46 O    -0.12335   -0.13814    0.17426
 47 O    -0.00000    0.06802   -0.07977
 48 O     0.00000   -0.00245    0.77850
 49 Mo   -0.00000    0.01774   -3.09775
 50 Mo   -0.00000    0.00466    2.33874
 51 O     2.46980   -0.00060   -0.42597
 52 O    -2.46980   -0.00060   -0.42597
 53 O    -0.00000    0.02269    2.32809
 54 O    -0.00000    0.00688   -2.99525
 55 Mo    0.00000   -0.03331    0.12573
 56 Mo    0.00000   -0.01602   -0.04849
 57 O     2.60061    0.02795   -0.27738
 58 O    -2.60061    0.02795   -0.27738
 59 O     0.00000   -0.06303    2.45807
 60 O     0.00000   -0.00331    0.02756
 61 Mo   -0.00000    0.07875   -0.01025
 62 Mo    0.00000   -0.01383   -0.02107
 63 O     0.00306    0.01322   -0.00069
 64 O    -0.00306    0.01322   -0.00069
 65 O    -0.00000    0.02603   -0.04080
 66 O    -0.00000    0.01563   -0.00935
 67 Mo    0.00000   -0.02727    0.09025
 68 Mo   -0.00000    0.02762    0.33691
 69 O    -0.03411   -0.05603    0.53181
 70 O     0.03411   -0.05603    0.53181
 71 O    -0.00000    0.04117   -0.17499
 72 O     0.00000   -0.06190   -0.09130
 73 N     0.00000   -0.12129    0.02523
 74 O     0.00000   -0.11102    0.86660
 75 N    -0.00000    0.56091    0.12374

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    1.908560   26.405388    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.080047   25.246439    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.647752   25.672908    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.748911   24.827722    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:21:05  -3.14   +inf  -638.892899    3      1      
iter:   2  05:23:29  -3.64  -3.22  -638.968701    3      1      
iter:   3  05:25:53  -3.92  -2.62  -638.908854    3      1      
iter:   4  05:28:17  -4.32  -3.02  -638.888409    3      1      
iter:   5  05:30:42  -4.61  -3.81  -638.886930    3      1      
iter:   6  05:33:05  -4.74  -3.90  -638.887855    2      1      
iter:   7  05:35:30  -5.05  -4.01  -638.886853    2      1      
iter:   8  05:37:54  -5.37  -4.10  -638.887195    2      1      
iter:   9  05:40:19  -5.49  -4.34  -638.887384    3      1      
iter:  10  05:42:43  -5.74  -4.37  -638.887109    2      1      
iter:  11  05:45:07  -6.02  -4.38  -638.887220    2      1      
iter:  12  05:47:31  -6.30  -4.78  -638.887175    2      1      
iter:  13  05:49:55  -6.54  -4.92  -638.887054    2      1      
iter:  14  05:52:19  -6.90  -4.79  -638.887306    2      1      
iter:  15  05:54:43  -7.18  -4.57  -638.887183    2      1      
iter:  16  05:57:07  -7.36  -4.87  -638.887181    2      1      
iter:  17  05:59:31  -7.46  -5.04  -638.887135    2      1      

Converged after 17 iterations.

Dipole moment: (-59.247727, -45.347766, -0.575679) |e|*Ang

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

Kinetic:       +217.532135
Potential:     -426.398399
External:        +0.000000
XC:            -442.770477
Entropy (-ST):   -1.335567
Local:          +13.417390
--------------------------
Free energy:   -639.554919
Extrapolated:  -638.887135

Fermi level: -5.41023

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.28176    0.04817
  0   322     -5.25222    0.03795
  0   323     -5.22228    0.02943
  0   324     -5.18074    0.02034

  1   321     -5.51787    0.33147
  1   322     -5.50432    0.31968
  1   323     -5.49186    0.30820
  1   324     -5.42700    0.24082



Forces in eV/Ang:
  0 O    -0.00000    0.00903    0.79035
  1 Mo    0.00000   -0.02113   -3.07193
  2 Mo    0.00000   -0.00303    2.34837
  3 O     2.47033    0.00071   -0.42363
  4 O    -2.47033    0.00071   -0.42363
  5 O     0.00000   -0.01607    2.33070
  6 O    -0.00000    0.00186   -3.02088
  7 Mo    0.00000   -0.17047   -0.17894
  8 Mo   -0.00000    0.05621   -0.16759
  9 O     2.62156    0.01958   -0.24550
 10 O    -2.62156    0.01958   -0.24550
 11 O     0.00000   -0.02668    2.21063
 12 O    -0.00000    0.01394    0.01755
 13 Mo    0.00000   -0.09072   -0.02413
 14 Mo   -0.00000    0.02081    0.01971
 15 O     0.01822   -0.00513    0.00471
 16 O    -0.01822   -0.00513    0.00471
 17 O     0.00000   -0.12523    0.19617
 18 O     0.00000   -0.02547   -0.03728
 19 Mo    0.00000   -0.02501    0.21572
 20 Mo   -0.00000    0.35052   -0.33660
 21 O    -0.10279    0.12355    0.12896
 22 O     0.10279    0.12355    0.12896
 23 O     0.00000   -0.11436   -0.11968
 24 O     0.00000   -0.00217    0.78480
 25 Mo    0.00000   -0.01139   -3.11142
 26 Mo    0.00000   -0.00251    2.35751
 27 O     2.47451    0.00067   -0.42478
 28 O    -2.47451    0.00067   -0.42478
 29 O    -0.00000    0.00874    2.31646
 30 O     0.00000   -0.01897   -3.00133
 31 Mo   -0.00000    0.26217   -0.08784
 32 Mo    0.00000   -0.01430    0.02028
 33 O     2.61690   -0.02731   -0.26797
 34 O    -2.61690   -0.02731   -0.26797
 35 O    -0.00000    0.03765    2.20739
 36 O     0.00000   -0.02897    0.04986
 37 Mo   -0.00000    0.11669    0.07706
 38 Mo    0.00000   -0.01902    0.08608
 39 O     0.00077   -0.01765   -0.00754
 40 O    -0.00077   -0.01765   -0.00754
 41 O     0.00000   -0.10162   -0.05921
 42 O    -0.00000    0.02081   -0.08781
 43 Mo   -0.00000    0.02782   -0.15671
 44 Mo    0.00000   -0.39389   -2.50288
 45 O     0.12266   -0.13737    0.17515
 46 O    -0.12266   -0.13737    0.17515
 47 O    -0.00000    0.06735   -0.07923
 48 O     0.00000   -0.00244    0.77842
 49 Mo   -0.00000    0.01772   -3.09706
 50 Mo   -0.00000    0.00466    2.33938
 51 O     2.46989   -0.00059   -0.42574
 52 O    -2.46989   -0.00059   -0.42574
 53 O    -0.00000    0.02270    2.32832
 54 O    -0.00000    0.00687   -2.99458
 55 Mo    0.00000   -0.03329    0.12583
 56 Mo    0.00000   -0.01604   -0.04866
 57 O     2.60029    0.02796   -0.27725
 58 O    -2.60029    0.02796   -0.27725
 59 O     0.00000   -0.06305    2.45768
 60 O     0.00000   -0.00362    0.02789
 61 Mo   -0.00000    0.08042   -0.01159
 62 Mo    0.00000   -0.01376   -0.02176
 63 O     0.00297    0.01309   -0.00106
 64 O    -0.00297    0.01309   -0.00106
 65 O    -0.00000    0.02682   -0.04118
 66 O    -0.00000    0.01578   -0.00878
 67 Mo    0.00000   -0.02621    0.08908
 68 Mo   -0.00000    0.02478    0.33751
 69 O    -0.03396   -0.05710    0.52852
 70 O     0.03396   -0.05710    0.52852
 71 O    -0.00000    0.04086   -0.17497
 72 O     0.00000   -0.08990    0.02318
 73 N     0.00000   -0.09802    0.04431
 74 O     0.00000   -0.15282    0.84960
 75 N    -0.00000    0.56133    0.08589

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    1.921943   26.418662    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.088571   25.260571    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.669115   25.661865    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.755867   24.831078    ( 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  06:07:23  -2.50   +inf  -638.880020    3      1      
iter:   2  06:09:47  -3.24  -3.37  -638.888832    3      1      
iter:   3  06:12:10  -3.65  -3.19  -638.881716    3      1      
iter:   4  06:14:34  -3.91  -3.12  -638.892127    3      1      
iter:   5  06:16:58  -4.12  -3.07  -638.879449    3      1      
iter:   6  06:19:21  -4.20  -3.69  -638.878969    3      1      
iter:   7  06:21:45  -4.51  -3.97  -638.878265    2      1      
iter:   8  06:24:09  -4.76  -3.91  -638.879305    2      1      
iter:   9  06:26:33  -5.04  -3.90  -638.878161    2      1      
iter:  10  06:28:56  -5.36  -3.97  -638.879353    3      1      
iter:  11  06:31:20  -5.36  -3.80  -638.878831    3      1      
iter:  12  06:33:44  -5.71  -4.36  -638.878724    2      1      
iter:  13  06:36:07  -5.94  -4.64  -638.878641    2      1      
iter:  14  06:38:31  -6.28  -4.66  -638.878800    2      1      
iter:  15  06:40:55  -6.59  -4.59  -638.878452    2      1      
iter:  16  06:43:19  -6.78  -4.43  -638.878756    2      1      
iter:  17  06:45:43  -6.77  -4.65  -638.878648    2      1      
iter:  18  06:48:07  -7.00  -4.85  -638.878743    2      1      
iter:  19  06:50:31  -7.42  -4.88  -638.878660    2      1      

Converged after 19 iterations.

Dipole moment: (-59.247623, -45.354730, -0.566253) |e|*Ang

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

Kinetic:       +217.562802
Potential:     -426.422475
External:        +0.000000
XC:            -442.766148
Entropy (-ST):   -1.334577
Local:          +13.414449
--------------------------
Free energy:   -639.545948
Extrapolated:  -638.878660

Fermi level: -5.40094

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.27274    0.04827
  0   322     -5.24181    0.03760
  0   323     -5.21320    0.02949
  0   324     -5.17180    0.02041

  1   321     -5.50869    0.33156
  1   322     -5.49520    0.31984
  1   323     -5.48233    0.30797
  1   324     -5.41796    0.24108



Forces in eV/Ang:
  0 O    -0.00000    0.00901    0.78983
  1 Mo    0.00000   -0.02126   -3.07168
  2 Mo    0.00000   -0.00305    2.34850
  3 O     2.47083    0.00071   -0.42365
  4 O    -2.47083    0.00071   -0.42365
  5 O     0.00000   -0.01610    2.33125
  6 O    -0.00000    0.00187   -3.02074
  7 Mo    0.00000   -0.17052   -0.17865
  8 Mo   -0.00000    0.05629   -0.16775
  9 O     2.62186    0.01956   -0.24524
 10 O    -2.62186    0.01956   -0.24524
 11 O     0.00000   -0.02668    2.21109
 12 O    -0.00000    0.01418    0.01845
 13 Mo    0.00000   -0.09216   -0.02352
 14 Mo   -0.00000    0.02063    0.01970
 15 O     0.01802   -0.00503    0.00488
 16 O    -0.01802   -0.00503    0.00488
 17 O     0.00000   -0.12649    0.20567
 18 O     0.00000   -0.02520   -0.03793
 19 Mo    0.00000   -0.02555    0.21450
 20 Mo   -0.00000    0.35200   -0.36609
 21 O    -0.10301    0.12447    0.13109
 22 O     0.10301    0.12447    0.13109
 23 O     0.00000   -0.11347   -0.11749
 24 O     0.00000   -0.00217    0.78417
 25 Mo    0.00000   -0.01123   -3.11113
 26 Mo    0.00000   -0.00252    2.35768
 27 O     2.47502    0.00067   -0.42480
 28 O    -2.47502    0.00067   -0.42480
 29 O    -0.00000    0.00869    2.31694
 30 O     0.00000   -0.01900   -3.00119
 31 Mo   -0.00000    0.26218   -0.08764
 32 Mo    0.00000   -0.01437    0.02013
 33 O     2.61721   -0.02737   -0.26771
 34 O    -2.61721   -0.02737   -0.26771
 35 O    -0.00000    0.03763    2.20752
 36 O     0.00000   -0.02928    0.05055
 37 Mo   -0.00000    0.11817    0.07575
 38 Mo    0.00000   -0.01880    0.08544
 39 O     0.00062   -0.01770   -0.00723
 40 O    -0.00062   -0.01770   -0.00723
 41 O     0.00000   -0.10572   -0.05486
 42 O    -0.00000    0.02046   -0.08659
 43 Mo   -0.00000    0.02842   -0.15670
 44 Mo    0.00000   -0.38383   -2.44676
 45 O     0.11902   -0.13622    0.17908
 46 O    -0.11902   -0.13622    0.17908
 47 O    -0.00000    0.06665   -0.07739
 48 O     0.00000   -0.00242    0.77780
 49 Mo   -0.00000    0.01768   -3.09673
 50 Mo   -0.00000    0.00467    2.33953
 51 O     2.47040   -0.00057   -0.42577
 52 O    -2.47040   -0.00057   -0.42577
 53 O    -0.00000    0.02276    2.32885
 54 O    -0.00000    0.00685   -2.99447
 55 Mo    0.00000   -0.03322    0.12613
 56 Mo    0.00000   -0.01600   -0.04898
 57 O     2.60059    0.02800   -0.27700
 58 O    -2.60059    0.02800   -0.27700
 59 O     0.00000   -0.06306    2.45783
 60 O     0.00000   -0.00397    0.02894
 61 Mo   -0.00000    0.08234   -0.01177
 62 Mo    0.00000   -0.01377   -0.02151
 63 O     0.00284    0.01300   -0.00106
 64 O    -0.00284    0.01300   -0.00106
 65 O    -0.00000    0.02792   -0.04127
 66 O    -0.00000    0.01606   -0.00792
 67 Mo    0.00000   -0.02400    0.08975
 68 Mo   -0.00000    0.01911    0.33939
 69 O    -0.03550   -0.05903    0.52317
 70 O     0.03550   -0.05903    0.52317
 71 O    -0.00000    0.03935   -0.17462
 72 O     0.00000   -0.10567    0.10852
 73 N     0.00000   -0.07293   -0.09586
 74 O     0.00000   -0.12313    0.80587
 75 N    -0.00000    0.55520    0.01957

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    1.932976   26.426798    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.093499   25.267574    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.686441   25.651344    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.764704   24.830548    ( 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  06:56:07  -2.73   +inf  -638.890697    3      1      
iter:   2  06:58:32  -3.22  -2.99  -639.277872    3      1      
iter:   3  07:00:57  -3.57  -2.27  -638.880312    3      1      
iter:   4  07:03:21  -3.97  -3.25  -638.873008    3      1      
iter:   5  07:05:45  -4.39  -3.48  -638.871935    3      1      
iter:   6  07:08:09  -4.50  -3.99  -638.871398    3      1      
iter:   7  07:10:33  -4.63  -4.06  -638.871102    2      1      
iter:   8  07:12:57  -4.95  -4.26  -638.871401    2      1      
iter:   9  07:15:21  -5.31  -4.15  -638.870247    2      1      
iter:  10  07:17:45  -5.47  -3.70  -638.871379    2      1      
iter:  11  07:20:09  -5.63  -4.34  -638.871257    2      1      
iter:  12  07:22:33  -5.97  -4.26  -638.871230    2      1      
iter:  13  07:24:56  -6.41  -4.64  -638.871122    2      1      
iter:  14  07:27:21  -6.59  -4.86  -638.871129    2      1      
iter:  15  07:29:45  -6.76  -4.95  -638.870897    2      1      
iter:  16  07:32:09  -7.09  -4.42  -638.871196    2      1      
iter:  17  07:34:34  -7.50  -5.04  -638.871202    2      1      

Converged after 17 iterations.

Dipole moment: (-59.247562, -45.359873, -0.557955) |e|*Ang

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

Kinetic:       +217.654816
Potential:     -426.509635
External:        +0.000000
XC:            -442.761807
Entropy (-ST):   -1.334010
Local:          +13.412428
--------------------------
Free energy:   -639.538207
Extrapolated:  -638.871202

Fermi level: -5.39309

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.26465    0.04818
  0   322     -5.23304    0.03731
  0   323     -5.20537    0.02949
  0   324     -5.16434    0.02048

  1   321     -5.50093    0.33164
  1   322     -5.48731    0.31980
  1   323     -5.47469    0.30817
  1   324     -5.40999    0.24095



Forces in eV/Ang:
  0 O    -0.00000    0.00903    0.79005
  1 Mo    0.00000   -0.02133   -3.07176
  2 Mo    0.00000   -0.00303    2.34828
  3 O     2.47057    0.00073   -0.42375
  4 O    -2.47057    0.00073   -0.42375
  5 O     0.00000   -0.01608    2.33058
  6 O    -0.00000    0.00188   -3.02150
  7 Mo    0.00000   -0.17053   -0.17928
  8 Mo   -0.00000    0.05616   -0.16811
  9 O     2.62190    0.01957   -0.24567
 10 O    -2.62190    0.01957   -0.24567
 11 O     0.00000   -0.02659    2.21096
 12 O    -0.00000    0.01393    0.01816
 13 Mo    0.00000   -0.09324   -0.02336
 14 Mo   -0.00000    0.02053    0.01977
 15 O     0.01826   -0.00492    0.00489
 16 O    -0.01826   -0.00492    0.00489
 17 O     0.00000   -0.12596    0.21101
 18 O     0.00000   -0.02525   -0.03797
 19 Mo    0.00000   -0.02656    0.21343
 20 Mo   -0.00000    0.34999   -0.38564
 21 O    -0.10238    0.12491    0.13296
 22 O     0.10238    0.12491    0.13296
 23 O     0.00000   -0.11314   -0.11580
 24 O     0.00000   -0.00219    0.78432
 25 Mo    0.00000   -0.01111   -3.11118
 26 Mo    0.00000   -0.00253    2.35749
 27 O     2.47472    0.00067   -0.42491
 28 O    -2.47472    0.00067   -0.42491
 29 O    -0.00000    0.00865    2.31619
 30 O     0.00000   -0.01895   -3.00193
 31 Mo   -0.00000    0.26221   -0.08825
 32 Mo    0.00000   -0.01433    0.01977
 33 O     2.61719   -0.02739   -0.26813
 34 O    -2.61719   -0.02739   -0.26813
 35 O    -0.00000    0.03763    2.20728
 36 O     0.00000   -0.02937    0.05029
 37 Mo   -0.00000    0.12063    0.07478
 38 Mo    0.00000   -0.01879    0.08475
 39 O     0.00079   -0.01769   -0.00708
 40 O    -0.00079   -0.01769   -0.00708
 41 O     0.00000   -0.10632   -0.06063
 42 O    -0.00000    0.02010   -0.08510
 43 Mo   -0.00000    0.02839   -0.15752
 44 Mo    0.00000   -0.36878   -2.47013
 45 O     0.11580   -0.13806    0.18358
 46 O    -0.11580   -0.13806    0.18358
 47 O    -0.00000    0.06584   -0.07634
 48 O     0.00000   -0.00242    0.77796
 49 Mo   -0.00000    0.01762   -3.09677
 50 Mo   -0.00000    0.00465    2.33936
 51 O     2.47012   -0.00059   -0.42588
 52 O    -2.47012   -0.00059   -0.42588
 53 O    -0.00000    0.02277    2.32822
 54 O    -0.00000    0.00677   -2.99524
 55 Mo    0.00000   -0.03320    0.12548
 56 Mo    0.00000   -0.01585   -0.04940
 57 O     2.60065    0.02800   -0.27741
 58 O    -2.60065    0.02800   -0.27741
 59 O     0.00000   -0.06311    2.45754
 60 O     0.00000   -0.00344    0.02878
 61 Mo   -0.00000    0.07993   -0.01105
 62 Mo    0.00000   -0.01384   -0.02135
 63 O     0.00320    0.01297   -0.00110
 64 O    -0.00320    0.01297   -0.00110
 65 O    -0.00000    0.02892   -0.04146
 66 O    -0.00000    0.01657   -0.00721
 67 Mo    0.00000   -0.02177    0.09043
 68 Mo   -0.00000    0.01437    0.34247
 69 O    -0.03451   -0.05773    0.52082
 70 O     0.03451   -0.05773    0.52082
 71 O    -0.00000    0.03869   -0.17470
 72 O     0.00000   -0.13439    0.00844
 73 N     0.00000   -0.01114    0.00103
 74 O     0.00000   -0.10956    0.86464
 75 N    -0.00000    0.45776   -0.02690

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    1.951749   26.437399    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.098033   25.276651    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.707436   25.636164    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.778297   24.824253    ( 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  07:42:29  -2.45   +inf  -638.861641    3      1      
iter:   2  07:44:53  -3.22  -3.26  -638.943816    3      1      
iter:   3  07:47:17  -3.62  -2.67  -638.862737    3      1      
iter:   4  07:49:41  -3.99  -3.24  -638.860239    3      1      
iter:   5  07:52:06  -4.29  -3.57  -638.861146    3      1      
iter:   6  07:54:29  -4.23  -3.82  -638.859423    3      1      
iter:   7  07:56:54  -4.33  -3.58  -638.861059    2      1      
iter:   8  07:59:18  -4.75  -3.86  -638.859663    2      1      
iter:   9  08:01:42  -5.13  -4.11  -638.860025    2      1      
iter:  10  08:04:06  -5.46  -4.21  -638.860180    3      1      
iter:  11  08:06:30  -5.65  -4.18  -638.859942    3      1      
iter:  12  08:08:55  -6.12  -4.28  -638.860056    2      1      
iter:  13  08:11:18  -6.28  -4.51  -638.859876    2      1      
iter:  14  08:13:43  -6.46  -4.51  -638.860344    2      1      
iter:  15  08:16:08  -6.61  -4.31  -638.859945    2      1      
iter:  16  08:18:32  -7.06  -4.74  -638.860012    2      1      
iter:  17  08:20:56  -7.43  -4.71  -638.859997    2      1      

Converged after 17 iterations.

Dipole moment: (-59.247495, -45.371230, -0.542975) |e|*Ang

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

Kinetic:       +218.105761
Potential:     -426.901243
External:        +0.000000
XC:            -442.805471
Entropy (-ST):   -1.333816
Local:          +13.407865
--------------------------
Free energy:   -639.526904
Extrapolated:  -638.859997

Fermi level: -5.37870

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.25042    0.04824
  0   322     -5.21702    0.03681
  0   323     -5.19108    0.02952
  0   324     -5.14994    0.02048

  1   321     -5.48664    0.33172
  1   322     -5.47305    0.31992
  1   323     -5.46019    0.30807
  1   324     -5.39571    0.24108



Forces in eV/Ang:
  0 O    -0.00000    0.00902    0.78913
  1 Mo    0.00000   -0.02148   -3.07169
  2 Mo    0.00000   -0.00307    2.34804
  3 O     2.47083    0.00072   -0.42378
  4 O    -2.47083    0.00072   -0.42378
  5 O     0.00000   -0.01607    2.33111
  6 O    -0.00000    0.00190   -3.02116
  7 Mo    0.00000   -0.17049   -0.17899
  8 Mo   -0.00000    0.05588   -0.16772
  9 O     2.62219    0.01953   -0.24521
 10 O    -2.62219    0.01953   -0.24521
 11 O     0.00000   -0.02663    2.21152
 12 O    -0.00000    0.01286    0.01774
 13 Mo    0.00000   -0.09442   -0.02160
 14 Mo   -0.00000    0.02032    0.01992
 15 O     0.01838   -0.00483    0.00538
 16 O    -0.01838   -0.00483    0.00538
 17 O     0.00000   -0.12312    0.21859
 18 O     0.00000   -0.02502   -0.03801
 19 Mo    0.00000   -0.02682    0.21043
 20 Mo   -0.00000    0.33790   -0.41870
 21 O    -0.10260    0.12537    0.13573
 22 O     0.10260    0.12537    0.13573
 23 O     0.00000   -0.11215   -0.11093
 24 O     0.00000   -0.00218    0.78331
 25 Mo    0.00000   -0.01089   -3.11099
 26 Mo    0.00000   -0.00253    2.35726
 27 O     2.47497    0.00068   -0.42495
 28 O    -2.47497    0.00068   -0.42495
 29 O    -0.00000    0.00860    2.31658
 30 O     0.00000   -0.01897   -3.00157
 31 Mo   -0.00000    0.26219   -0.08795
 32 Mo    0.00000   -0.01425    0.02019
 33 O     2.61724   -0.02744   -0.26772
 34 O    -2.61724   -0.02744   -0.26772
 35 O    -0.00000    0.03767    2.20756
 36 O     0.00000   -0.02937    0.04948
 37 Mo   -0.00000    0.12567    0.07465
 38 Mo    0.00000   -0.01856    0.08525
 39 O     0.00062   -0.01789   -0.00640
 40 O    -0.00062   -0.01789   -0.00640
 41 O     0.00000   -0.10476   -0.07969
 42 O    -0.00000    0.01962   -0.08330
 43 Mo   -0.00000    0.02892   -0.16008
 44 Mo    0.00000   -0.34172   -2.59773
 45 O     0.11106   -0.14394    0.19028
 46 O    -0.11106   -0.14394    0.19028
 47 O    -0.00000    0.06363   -0.07494
 48 O     0.00000   -0.00239    0.77701
 49 Mo   -0.00000    0.01751   -3.09661
 50 Mo   -0.00000    0.00464    2.33913
 51 O     2.47035   -0.00057   -0.42592
 52 O    -2.47035   -0.00057   -0.42592
 53 O    -0.00000    0.02281    2.32892
 54 O    -0.00000    0.00675   -2.99497
 55 Mo    0.00000   -0.03315    0.12576
 56 Mo    0.00000   -0.01553   -0.04930
 57 O     2.60087    0.02807   -0.27694
 58 O    -2.60087    0.02807   -0.27694
 59 O     0.00000   -0.06312    2.45800
 60 O     0.00000   -0.00154    0.02831
 61 Mo   -0.00000    0.07253   -0.00716
 62 Mo    0.00000   -0.01418   -0.02033
 63 O     0.00266    0.01332   -0.00111
 64 O    -0.00266    0.01332   -0.00111
 65 O    -0.00000    0.03005   -0.04103
 66 O    -0.00000    0.01718   -0.00776
 67 Mo    0.00000   -0.02014    0.09077
 68 Mo   -0.00000    0.00851    0.34316
 69 O    -0.03185   -0.05337    0.51647
 70 O     0.03185   -0.05337    0.51647
 71 O    -0.00000    0.03832   -0.17390
 72 O     0.00000   -0.09345    0.02816
 73 N     0.00000   -0.03290    0.03928
 74 O     0.00000   -0.03576    0.92377
 75 N    -0.00000    0.42629   -0.01155

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    1.974937   26.453673    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.105305   25.291127    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.733470   25.619267    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.792249   24.819493    ( 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  08:33:04  -2.27   +inf  -638.873646    4      1      
iter:   2  08:35:28  -2.88  -2.88  -639.397888    4      1      
iter:   3  08:37:51  -3.24  -2.20  -638.888524    4      1      
iter:   4  08:40:15  -3.61  -2.83  -638.847891    3      1      
iter:   5  08:42:39  -4.02  -3.37  -638.845948    3      1      
iter:   6  08:45:03  -4.06  -3.75  -638.844938    3      1      
iter:   7  08:47:26  -4.27  -3.80  -638.844155    3      1      
iter:   8  08:49:50  -4.63  -3.91  -638.844050    2      1      
iter:   9  08:52:13  -4.84  -4.14  -638.843457    2      1      
iter:  10  08:54:37  -5.10  -3.89  -638.846084    3      1      
iter:  11  08:57:02  -5.22  -3.71  -638.844267    3      1      
iter:  12  08:59:25  -5.65  -4.13  -638.844040    2      1      
iter:  13  09:01:49  -5.94  -4.38  -638.844202    2      1      
iter:  14  09:04:13  -6.21  -4.45  -638.844038    2      1      
iter:  15  09:06:38  -6.42  -4.54  -638.844271    2      1      
iter:  16  09:09:02  -6.52  -4.49  -638.843991    2      1      
iter:  17  09:11:26  -6.82  -4.56  -638.844192    2      1      
iter:  18  09:13:50  -7.06  -4.70  -638.844186    2      1      
iter:  19  09:16:14  -7.29  -4.68  -638.844129    2      1      
iter:  20  09:18:38  -7.51  -4.88  -638.844170    1      1      

Converged after 20 iterations.

Dipole moment: (-59.247387, -45.383133, -0.528840) |e|*Ang

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

Kinetic:       +218.352196
Potential:     -427.135921
External:        +0.000000
XC:            -442.800706
Entropy (-ST):   -1.333354
Local:          +13.406937
--------------------------
Free energy:   -639.510847
Extrapolated:  -638.844170

Fermi level: -5.36519

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.23674    0.04818
  0   322     -5.20221    0.03641
  0   323     -5.17763    0.02953
  0   324     -5.13710    0.02060

  1   321     -5.47303    0.33164
  1   322     -5.45939    0.31979
  1   323     -5.44671    0.30810
  1   324     -5.38210    0.24097



Forces in eV/Ang:
  0 O    -0.00000    0.00902    0.78897
  1 Mo    0.00000   -0.02165   -3.07105
  2 Mo    0.00000   -0.00308    2.34813
  3 O     2.47074    0.00072   -0.42388
  4 O    -2.47074    0.00072   -0.42388
  5 O     0.00000   -0.01601    2.33075
  6 O    -0.00000    0.00190   -3.02063
  7 Mo    0.00000   -0.17045   -0.17904
  8 Mo   -0.00000    0.05568   -0.16717
  9 O     2.62187    0.01952   -0.24551
 10 O    -2.62187    0.01952   -0.24551
 11 O     0.00000   -0.02656    2.21153
 12 O    -0.00000    0.01244    0.01737
 13 Mo    0.00000   -0.09610   -0.02216
 14 Mo   -0.00000    0.02016    0.01784
 15 O     0.01838   -0.00467    0.00457
 16 O    -0.01838   -0.00467    0.00457
 17 O     0.00000   -0.12078    0.22860
 18 O     0.00000   -0.02480   -0.03900
 19 Mo    0.00000   -0.02812    0.20772
 20 Mo   -0.00000    0.32847   -0.46269
 21 O    -0.10247    0.12657    0.13757
 22 O     0.10247    0.12657    0.13757
 23 O     0.00000   -0.11120   -0.10554
 24 O     0.00000   -0.00219    0.78303
 25 Mo    0.00000   -0.01065   -3.11024
 26 Mo    0.00000   -0.00253    2.35733
 27 O     2.47486    0.00068   -0.42506
 28 O    -2.47486    0.00068   -0.42506
 29 O    -0.00000    0.00850    2.31605
 30 O     0.00000   -0.01898   -3.00101
 31 Mo   -0.00000    0.26220   -0.08796
 32 Mo    0.00000   -0.01422    0.02067
 33 O     2.61673   -0.02753   -0.26798
 34 O    -2.61673   -0.02753   -0.26798
 35 O    -0.00000    0.03770    2.20722
 36 O     0.00000   -0.02954    0.04880
 37 Mo   -0.00000    0.12956    0.07094
 38 Mo    0.00000   -0.01828    0.08263
 39 O     0.00041   -0.01796   -0.00703
 40 O    -0.00041   -0.01796   -0.00703
 41 O     0.00000   -0.10419   -0.09176
 42 O    -0.00000    0.01914   -0.08111
 43 Mo   -0.00000    0.02963   -0.16187
 44 Mo    0.00000   -0.32379   -2.71674
 45 O     0.10499   -0.14773    0.19535
 46 O    -0.10499   -0.14773    0.19535
 47 O    -0.00000    0.06028   -0.07310
 48 O     0.00000   -0.00236    0.77676
 49 Mo   -0.00000    0.01742   -3.09589
 50 Mo   -0.00000    0.00463    2.33922
 51 O     2.47024   -0.00055   -0.42604
 52 O    -2.47024   -0.00055   -0.42604
 53 O    -0.00000    0.02283    2.32867
 54 O    -0.00000    0.00671   -2.99451
 55 Mo    0.00000   -0.03309    0.12574
 56 Mo    0.00000   -0.01528   -0.04912
 57 O     2.60055    0.02813   -0.27717
 58 O    -2.60055    0.02813   -0.27717
 59 O     0.00000   -0.06323    2.45770
 60 O     0.00000   -0.00027    0.02805
 61 Mo   -0.00000    0.06794   -0.00693
 62 Mo    0.00000   -0.01460   -0.02164
 63 O     0.00226    0.01343   -0.00236
 64 O    -0.00226    0.01343   -0.00236
 65 O    -0.00000    0.03134   -0.04040
 66 O    -0.00000    0.01755   -0.00725
 67 Mo    0.00000   -0.01775    0.08979
 68 Mo   -0.00000    0.00193    0.33903
 69 O    -0.02817   -0.05065    0.50416
 70 O     0.02817   -0.05065    0.50416
 71 O    -0.00000    0.03859   -0.17362
 72 O     0.00000   -0.15100   -0.11551
 73 N    -0.00000    0.03841    0.22240
 74 O     0.00000   -0.05132    0.93326
 75 N    -0.00000    0.39636    0.12913

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    1.993861   26.471774    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.114069   25.309369    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.759294   25.604468    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.805314   24.817737    ( 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  09:26:17  -2.30   +inf  -638.835773    4      1      
iter:   2  09:28:42  -3.10  -3.22  -638.852211    3      1      
iter:   3  09:31:07  -3.54  -3.03  -638.848651    3      1      
iter:   4  09:33:32  -3.85  -2.89  -638.844395    3      1      
iter:   5  09:35:56  -4.06  -3.08  -638.834059    3      1      
iter:   6  09:38:21  -4.09  -3.69  -638.832519    3      1      
iter:   7  09:40:46  -4.39  -3.61  -638.832371    3      1      
iter:   8  09:43:10  -4.60  -4.11  -638.832220    2      1      
iter:   9  09:45:34  -4.88  -4.07  -638.834038    3      1      
iter:  10  09:47:59  -5.10  -3.70  -638.832125    3      1      
iter:  11  09:50:23  -5.39  -4.16  -638.832468    2      1      
iter:  12  09:52:47  -5.74  -4.16  -638.832363    2      1      
iter:  13  09:55:12  -6.13  -4.30  -638.832306    2      1      
iter:  14  09:57:36  -6.37  -4.56  -638.832427    2      1      
iter:  15  10:00:02  -6.52  -4.55  -638.832215    2      1      
iter:  16  10:02:26  -6.75  -4.63  -638.832414    2      1      
iter:  17  10:04:51  -7.01  -4.75  -638.832329    2      1      
iter:  18  10:07:16  -7.30  -4.64  -638.832368    2      1      
iter:  19  10:09:39  -7.35  -4.63  -638.832351    2      1      
iter:  20  10:12:03  -7.43  -4.90  -638.832285    2      1      

Converged after 20 iterations.

Dipole moment: (-59.247291, -45.395844, -0.514108) |e|*Ang

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

Kinetic:       +218.537206
Potential:     -427.321260
External:        +0.000000
XC:            -442.792072
Entropy (-ST):   -1.333133
Local:          +13.410408
--------------------------
Free energy:   -639.498852
Extrapolated:  -638.832285

Fermi level: -5.35071

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.22258    0.04829
  0   322     -5.18665    0.03608
  0   323     -5.16329    0.02957
  0   324     -5.12293    0.02066

  1   321     -5.45846    0.33156
  1   322     -5.44498    0.31984
  1   323     -5.43200    0.30788
  1   324     -5.36795    0.24133



Forces in eV/Ang:
  0 O    -0.00000    0.00900    0.78815
  1 Mo    0.00000   -0.02181   -3.06991
  2 Mo    0.00000   -0.00309    2.34912
  3 O     2.47171    0.00071   -0.42356
  4 O    -2.47171    0.00071   -0.42356
  5 O     0.00000   -0.01599    2.33129
  6 O    -0.00000    0.00191   -3.01980
  7 Mo    0.00000   -0.17047   -0.17878
  8 Mo   -0.00000    0.05553   -0.16665
  9 O     2.62183    0.01950   -0.24528
 10 O    -2.62183    0.01950   -0.24528
 11 O     0.00000   -0.02657    2.21153
 12 O    -0.00000    0.01219    0.01746
 13 Mo    0.00000   -0.09782   -0.02157
 14 Mo   -0.00000    0.01989    0.01718
 15 O     0.01820   -0.00449    0.00455
 16 O    -0.01820   -0.00449    0.00455
 17 O     0.00000   -0.11863    0.23786
 18 O     0.00000   -0.02457   -0.03986
 19 Mo    0.00000   -0.02901    0.20512
 20 Mo   -0.00000    0.32018   -0.50344
 21 O    -0.10285    0.12801    0.14018
 22 O     0.10285    0.12801    0.14018
 23 O     0.00000   -0.11050   -0.10134
 24 O     0.00000   -0.00219    0.78209
 25 Mo    0.00000   -0.01040   -3.10901
 26 Mo    0.00000   -0.00254    2.35833
 27 O     2.47581    0.00070   -0.42475
 28 O    -2.47581    0.00070   -0.42475
 29 O    -0.00000    0.00841    2.31640
 30 O     0.00000   -0.01903   -3.00013
 31 Mo   -0.00000    0.26223   -0.08766
 32 Mo    0.00000   -0.01417    0.02128
 33 O     2.61654   -0.02761   -0.26773
 34 O    -2.61654   -0.02761   -0.26773
 35 O    -0.00000    0.03770    2.20684
 36 O     0.00000   -0.02967    0.04847
 37 Mo   -0.00000    0.13314    0.06874
 38 Mo    0.00000   -0.01808    0.08174
 39 O     0.00006   -0.01815   -0.00686
 40 O    -0.00006   -0.01815   -0.00686
 41 O     0.00000   -0.10438   -0.09792
 42 O    -0.00000    0.01865   -0.07952
 43 Mo   -0.00000    0.03084   -0.16428
 44 Mo    0.00000   -0.31012   -2.77085
 45 O     0.09894   -0.15050    0.20237
 46 O    -0.09894   -0.15050    0.20237
 47 O    -0.00000    0.05828   -0.07152
 48 O     0.00000   -0.00233    0.77584
 49 Mo   -0.00000    0.01730   -3.09468
 50 Mo   -0.00000    0.00461    2.34023
 51 O     2.47118   -0.00053   -0.42573
 52 O    -2.47118   -0.00053   -0.42573
 53 O    -0.00000    0.02288    2.32927
 54 O    -0.00000    0.00671   -2.99372
 55 Mo    0.00000   -0.03304    0.12603
 56 Mo    0.00000   -0.01508   -0.04884
 57 O     2.60051    0.02820   -0.27690
 58 O    -2.60051    0.02820   -0.27690
 59 O     0.00000   -0.06326    2.45750
 60 O     0.00000    0.00060    0.02814
 61 Mo   -0.00000    0.06427   -0.00551
 62 Mo    0.00000   -0.01466   -0.02160
 63 O     0.00191    0.01359   -0.00289
 64 O    -0.00191    0.01359   -0.00289
 65 O    -0.00000    0.03297   -0.04018
 66 O    -0.00000    0.01822   -0.00671
 67 Mo    0.00000   -0.01542    0.08955
 68 Mo    0.00000   -0.00516    0.33904
 69 O    -0.02599   -0.04920    0.49497
 70 O     0.02599   -0.04920    0.49497
 71 O    -0.00000    0.03802   -0.17366
 72 O     0.00000   -0.10851   -0.03517
 73 N    -0.00000    0.04181    0.11576
 74 O     0.00000   -0.10166    0.91284
 75 N    -0.00000    0.36414    0.20849

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    2.014516   26.497482    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.121111   25.332617    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.775021   25.595654    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.813755   24.817749    ( 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  10:17:35  -2.29   +inf  -638.879485    4      1      
iter:   2  10:19:59  -2.77  -2.77  -640.026918    3      1      
iter:   3  10:22:24  -3.12  -2.04  -638.885416    4      1      
iter:   4  10:24:49  -3.56  -2.76  -638.835387    3      1      
iter:   5  10:27:13  -4.05  -3.11  -638.827817    3      1      
iter:   6  10:29:37  -4.20  -3.60  -638.825497    2      1      
iter:   7  10:32:02  -4.16  -3.81  -638.825130    3      1      
iter:   8  10:34:27  -4.47  -3.88  -638.824356    2      1      
iter:   9  10:36:51  -4.83  -3.83  -638.827685    2      1      
iter:  10  10:39:15  -5.19  -3.52  -638.824639    2      1      
iter:  11  10:41:40  -5.18  -4.02  -638.824529    3      1      
iter:  12  10:44:05  -5.67  -4.12  -638.824822    3      1      
iter:  13  10:46:29  -5.70  -4.21  -638.824725    2      1      
iter:  14  10:48:54  -5.98  -4.26  -638.824488    2      1      
iter:  15  10:51:19  -6.25  -4.62  -638.824916    2      1      
iter:  16  10:53:43  -6.54  -4.24  -638.824501    2      1      
iter:  17  10:56:08  -6.68  -4.74  -638.824529    2      1      
iter:  18  10:58:33  -6.82  -4.88  -638.824584    2      1      
iter:  19  11:00:57  -7.07  -4.71  -638.824612    2      1      
iter:  20  11:03:22  -7.46  -4.90  -638.824552    2      1      

Converged after 20 iterations.

Dipole moment: (-59.247257, -45.401822, -0.506198) |e|*Ang

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

Kinetic:       +218.409480
Potential:     -427.249435
External:        +0.000000
XC:            -442.729059
Entropy (-ST):   -1.333119
Local:          +13.411021
--------------------------
Free energy:   -639.491112
Extrapolated:  -638.824552

Fermi level: -5.34299

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.21495    0.04833
  0   322     -5.17837    0.03592
  0   323     -5.15565    0.02959
  0   324     -5.11527    0.02067

  1   321     -5.45081    0.33162
  1   322     -5.43734    0.31992
  1   323     -5.42432    0.30791
  1   324     -5.36032    0.24142



Forces in eV/Ang:
  0 O    -0.00000    0.00899    0.78819
  1 Mo    0.00000   -0.02195   -3.06993
  2 Mo    0.00000   -0.00312    2.34901
  3 O     2.47176    0.00070   -0.42365
  4 O    -2.47176    0.00070   -0.42365
  5 O     0.00000   -0.01602    2.33153
  6 O    -0.00000    0.00193   -3.01980
  7 Mo    0.00000   -0.17046   -0.17853
  8 Mo   -0.00000    0.05544   -0.16655
  9 O     2.62220    0.01950   -0.24508
 10 O    -2.62220    0.01950   -0.24508
 11 O     0.00000   -0.02654    2.21206
 12 O    -0.00000    0.01204    0.01792
 13 Mo    0.00000   -0.09924   -0.01967
 14 Mo   -0.00000    0.01974    0.01781
 15 O     0.01824   -0.00438    0.00498
 16 O    -0.01824   -0.00438    0.00498
 17 O     0.00000   -0.11629    0.24799
 18 O     0.00000   -0.02450   -0.04024
 19 Mo    0.00000   -0.02922    0.20492
 20 Mo   -0.00000    0.30906   -0.54475
 21 O    -0.10368    0.12923    0.14239
 22 O     0.10368    0.12923    0.14239
 23 O     0.00000   -0.11064   -0.10080
 24 O     0.00000   -0.00218    0.78198
 25 Mo    0.00000   -0.01021   -3.10896
 26 Mo    0.00000   -0.00253    2.35828
 27 O     2.47587    0.00069   -0.42484
 28 O    -2.47587    0.00069   -0.42484
 29 O    -0.00000    0.00835    2.31650
 30 O     0.00000   -0.01903   -3.00015
 31 Mo   -0.00000    0.26219   -0.08731
 32 Mo    0.00000   -0.01419    0.02165
 33 O     2.61684   -0.02767   -0.26757
 34 O    -2.61684   -0.02767   -0.26757
 35 O    -0.00000    0.03771    2.20701
 36 O     0.00000   -0.02975    0.04843
 37 Mo   -0.00000    0.13629    0.06765
 38 Mo    0.00000   -0.01804    0.08226
 39 O    -0.00000   -0.01834   -0.00631
 40 O     0.00000   -0.01834   -0.00631
 41 O     0.00000   -0.10492   -0.10035
 42 O    -0.00000    0.01799   -0.07877
 43 Mo   -0.00000    0.03106   -0.16514
 44 Mo    0.00000   -0.30949   -2.76987
 45 O     0.09431   -0.15408    0.21020
 46 O    -0.09431   -0.15408    0.21020
 47 O    -0.00000    0.05766   -0.07141
 48 O     0.00000   -0.00231    0.77577
 49 Mo   -0.00000    0.01725   -3.09464
 50 Mo   -0.00000    0.00461    2.34014
 51 O     2.47124   -0.00051   -0.42582
 52 O    -2.47124   -0.00051   -0.42582
 53 O    -0.00000    0.02293    2.32950
 54 O    -0.00000    0.00664   -2.99372
 55 Mo    0.00000   -0.03294    0.12632
 56 Mo    0.00000   -0.01488   -0.04889
 57 O     2.60091    0.02825   -0.27672
 58 O    -2.60091    0.02825   -0.27672
 59 O     0.00000   -0.06335    2.45783
 60 O     0.00000    0.00119    0.02878
 61 Mo   -0.00000    0.06199   -0.00376
 62 Mo    0.00000   -0.01461   -0.02087
 63 O     0.00193    0.01373   -0.00286
 64 O    -0.00193    0.01373   -0.00286
 65 O    -0.00000    0.03374   -0.04125
 66 O    -0.00000    0.01920   -0.00607
 67 Mo    0.00000   -0.01325    0.09083
 68 Mo    0.00000   -0.01058    0.34194
 69 O    -0.02554   -0.04766    0.49185
 70 O     0.02554   -0.04766    0.49185
 71 O    -0.00000    0.03701   -0.17469
 72 O     0.00000   -0.07977   -0.26622
 73 N    -0.00000    0.06629    0.24172
 74 O     0.00000   -0.06277    0.90351
 75 N    -0.00000    0.33987    0.28780

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    2.028427   26.514106    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.130038   25.350020    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.777088   25.595402    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.811187   24.821598    ( 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  11:08:52  -2.67   +inf  -638.890666    3      1      
iter:   2  11:11:16  -2.81  -2.71  -640.586940    3      1      
iter:   3  11:13:41  -3.19  -1.95  -638.846868    4      1      
iter:   4  11:16:05  -3.67  -2.99  -638.828898    3      1      
iter:   5  11:18:29  -4.29  -3.43  -638.826816    3      1      
iter:   6  11:20:53  -4.22  -3.75  -638.826041    3      1      
iter:   7  11:23:17  -4.36  -3.71  -638.824294    3      1      
iter:   8  11:25:42  -4.64  -3.77  -638.824524    2      1      
iter:   9  11:28:06  -5.10  -4.17  -638.824331    2      1      
iter:  10  11:30:30  -5.32  -4.20  -638.824717    3      1      
iter:  11  11:32:54  -5.36  -4.08  -638.824194    3      1      
iter:  12  11:35:18  -5.78  -4.23  -638.824515    3      1      
iter:  13  11:37:43  -6.08  -4.53  -638.823919    2      1      
iter:  14  11:40:07  -6.28  -4.03  -638.824413    2      1      
iter:  15  11:42:32  -6.59  -4.67  -638.824428    2      1      
iter:  16  11:44:57  -6.81  -4.70  -638.824291    2      1      
iter:  17  11:47:21  -6.73  -4.71  -638.824313    2      1      
iter:  18  11:49:45  -7.09  -4.73  -638.824465    2      1      
iter:  19  11:52:09  -7.22  -4.85  -638.824330    2      1      
iter:  20  11:54:32  -7.60  -4.99  -638.824370    2      1      

Converged after 20 iterations.

Dipole moment: (-59.247213, -45.402432, -0.505454) |e|*Ang

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

Kinetic:       +218.284984
Potential:     -427.135353
External:        +0.000000
XC:            -442.723040
Entropy (-ST):   -1.332050
Local:          +13.415065
--------------------------
Free energy:   -639.490395
Extrapolated:  -638.824370

Fermi level: -5.34252

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.21425    0.04824
  0   322     -5.17856    0.03612
  0   323     -5.15525    0.02961
  0   324     -5.11456    0.02063

  1   321     -5.45040    0.33167
  1   322     -5.43678    0.31983
  1   323     -5.42398    0.30804
  1   324     -5.35967    0.24123



Forces in eV/Ang:
  0 O    -0.00000    0.00900    0.78833
  1 Mo    0.00000   -0.02204   -3.07063
  2 Mo    0.00000   -0.00311    2.34839
  3 O     2.47120    0.00070   -0.42395
  4 O    -2.47120    0.00070   -0.42395
  5 O     0.00000   -0.01601    2.33138
  6 O    -0.00000    0.00196   -3.02048
  7 Mo    0.00000   -0.17059   -0.17906
  8 Mo   -0.00000    0.05568   -0.16758
  9 O     2.62220    0.01948   -0.24524
 10 O    -2.62220    0.01948   -0.24524
 11 O     0.00000   -0.02653    2.21232
 12 O    -0.00000    0.01271    0.01868
 13 Mo    0.00000   -0.09967   -0.01956
 14 Mo   -0.00000    0.01961    0.01741
 15 O     0.01811   -0.00423    0.00506
 16 O    -0.01811   -0.00423    0.00506
 17 O     0.00000   -0.11719    0.25462
 18 O     0.00000   -0.02436   -0.04096
 19 Mo    0.00000   -0.02925    0.20569
 20 Mo   -0.00000    0.30929   -0.56633
 21 O    -0.10450    0.13057    0.14265
 22 O     0.10450    0.13057    0.14265
 23 O     0.00000   -0.11040   -0.10101
 24 O     0.00000   -0.00218    0.78203
 25 Mo    0.00000   -0.01013   -3.10967
 26 Mo    0.00000   -0.00257    2.35771
 27 O     2.47532    0.00069   -0.42513
 28 O    -2.47532    0.00069   -0.42513
 29 O    -0.00000    0.00830    2.31637
 30 O     0.00000   -0.01901   -3.00090
 31 Mo   -0.00000    0.26224   -0.08795
 32 Mo    0.00000   -0.01429    0.02072
 33 O     2.61694   -0.02770   -0.26771
 34 O    -2.61694   -0.02770   -0.26771
 35 O    -0.00000    0.03772    2.20705
 36 O     0.00000   -0.02987    0.04911
 37 Mo   -0.00000    0.13565    0.06594
 38 Mo    0.00000   -0.01785    0.08122
 39 O     0.00006   -0.01829   -0.00602
 40 O    -0.00006   -0.01829   -0.00602
 41 O     0.00000   -0.10883   -0.08619
 42 O    -0.00000    0.01807   -0.07846
 43 Mo   -0.00000    0.03231   -0.16395
 44 Mo    0.00000   -0.31547   -2.68496
 45 O     0.09463   -0.15206    0.21136
 46 O    -0.09463   -0.15206    0.21136
 47 O    -0.00000    0.05729   -0.07074
 48 O     0.00000   -0.00232    0.77581
 49 Mo   -0.00000    0.01728   -3.09530
 50 Mo   -0.00000    0.00464    2.33957
 51 O     2.47070   -0.00051   -0.42613
 52 O    -2.47070   -0.00051   -0.42613
 53 O    -0.00000    0.02296    2.32929
 54 O    -0.00000    0.00657   -2.99442
 55 Mo    0.00000   -0.03284    0.12592
 56 Mo    0.00000   -0.01500   -0.04994
 57 O     2.60094    0.02827   -0.27690
 58 O    -2.60094    0.02827   -0.27690
 59 O     0.00000   -0.06338    2.45784
 60 O     0.00000    0.00007    0.02978
 61 Mo   -0.00000    0.06703   -0.00575
 62 Mo    0.00000   -0.01455   -0.02199
 63 O     0.00229    0.01336   -0.00257
 64 O    -0.00229    0.01336   -0.00257
 65 O    -0.00000    0.03357   -0.04156
 66 O    -0.00000    0.01920   -0.00448
 67 Mo    0.00000   -0.01271    0.09082
 68 Mo    0.00000   -0.01199    0.34200
 69 O    -0.02632   -0.05065    0.48806
 70 O     0.02632   -0.05065    0.48806
 71 O    -0.00000    0.03628   -0.17486
 72 O     0.00000   -0.03710   -0.16498
 73 N    -0.00000    0.03271    0.18855
 74 O     0.00000   -0.06302    0.85927
 75 N    -0.00000    0.35972    0.29857

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    2.052031   26.539257    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.144443   25.375799    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.791913   25.588344    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.813991   24.826073    ( 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  12:00:02  -2.23   +inf  -638.863683    4      1      
iter:   2  12:02:25  -2.79  -2.81  -639.724646    3      1      
iter:   3  12:04:49  -3.18  -2.10  -638.868570    4      1      
iter:   4  12:07:13  -3.61  -2.82  -638.828254    3      1      
iter:   5  12:09:36  -4.02  -3.24  -638.822245    3      1      
iter:   6  12:11:59  -3.91  -3.67  -638.821701    3      1      
iter:   7  12:14:23  -4.17  -3.57  -638.819538    3      1      
iter:   8  12:16:46  -4.50  -3.69  -638.819492    3      1      
iter:   9  12:19:09  -4.74  -4.09  -638.819426    2      1      
iter:  10  12:21:32  -4.94  -4.08  -638.820525    3      1      
iter:  11  12:23:56  -5.14  -3.89  -638.819355    3      1      
iter:  12  12:26:19  -5.53  -4.15  -638.819933    3      1      
iter:  13  12:28:43  -5.74  -4.28  -638.819091    2      1      
iter:  14  12:31:06  -6.06  -3.75  -638.819480    2      1      
iter:  15  12:33:29  -6.34  -4.64  -638.819616    2      1      
iter:  16  12:35:52  -6.64  -4.54  -638.819471    2      1      
iter:  17  12:38:16  -6.47  -4.77  -638.819573    2      1      
iter:  18  12:40:39  -6.78  -4.66  -638.819708    2      1      
iter:  19  12:43:03  -7.14  -4.64  -638.819527    2      1      
iter:  20  12:45:26  -7.71  -4.91  -638.819576    2      1      

Converged after 20 iterations.

Dipole moment: (-59.247158, -45.407390, -0.500350) |e|*Ang

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

Kinetic:       +218.061948
Potential:     -426.944965
External:        +0.000000
XC:            -442.684702
Entropy (-ST):   -1.330703
Local:          +13.413495
--------------------------
Free energy:   -639.484928
Extrapolated:  -638.819576

Fermi level: -5.33766

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.20934    0.04822
  0   322     -5.17369    0.03611
  0   323     -5.15057    0.02965
  0   324     -5.10989    0.02066

  1   321     -5.44561    0.33173
  1   322     -5.43191    0.31982
  1   323     -5.41908    0.30800
  1   324     -5.35479    0.24121



Forces in eV/Ang:
  0 O    -0.00000    0.00899    0.78829
  1 Mo    0.00000   -0.02220   -3.07084
  2 Mo    0.00000   -0.00310    2.34836
  3 O     2.47110    0.00069   -0.42398
  4 O    -2.47110    0.00069   -0.42398
  5 O     0.00000   -0.01600    2.33179
  6 O    -0.00000    0.00200   -3.02050
  7 Mo    0.00000   -0.17069   -0.17901
  8 Mo   -0.00000    0.05591   -0.16853
  9 O     2.62219    0.01946   -0.24528
 10 O    -2.62219    0.01946   -0.24528
 11 O     0.00000   -0.02653    2.21260
 12 O    -0.00000    0.01326    0.01957
 13 Mo    0.00000   -0.10094   -0.01917
 14 Mo   -0.00000    0.01936    0.01685
 15 O     0.01789   -0.00400    0.00493
 16 O    -0.01789   -0.00400    0.00493
 17 O     0.00000   -0.11788    0.26428
 18 O     0.00000   -0.02409   -0.04188
 19 Mo    0.00000   -0.02968    0.20630
 20 Mo   -0.00000    0.30669   -0.60152
 21 O    -0.10547    0.13223    0.14483
 22 O     0.10547    0.13223    0.14483
 23 O     0.00000   -0.10998   -0.10080
 24 O     0.00000   -0.00219    0.78187
 25 Mo    0.00000   -0.00995   -3.10983
 26 Mo    0.00000   -0.00260    2.35773
 27 O     2.47521    0.00071   -0.42516
 28 O    -2.47521    0.00071   -0.42516
 29 O    -0.00000    0.00822    2.31676
 30 O     0.00000   -0.01900   -3.00097
 31 Mo   -0.00000    0.26230   -0.08802
 32 Mo    0.00000   -0.01442    0.01994
 33 O     2.61697   -0.02774   -0.26773
 34 O    -2.61697   -0.02774   -0.26773
 35 O    -0.00000    0.03775    2.20688
 36 O     0.00000   -0.03011    0.04988
 37 Mo   -0.00000    0.13626    0.06322
 38 Mo    0.00000   -0.01759    0.07985
 39 O     0.00002   -0.01830   -0.00587
 40 O    -0.00002   -0.01830   -0.00587
 41 O     0.00000   -0.11357   -0.07383
 42 O    -0.00000    0.01784   -0.07749
 43 Mo   -0.00000    0.03341   -0.16233
 44 Mo    0.00000   -0.31196   -2.58216
 45 O     0.09277   -0.15058    0.21625
 46 O    -0.09277   -0.15058    0.21625
 47 O    -0.00000    0.05683   -0.07003
 48 O     0.00000   -0.00231    0.77562
 49 Mo   -0.00000    0.01727   -3.09541
 50 Mo   -0.00000    0.00465    2.33957
 51 O     2.47061   -0.00051   -0.42618
 52 O    -2.47061   -0.00051   -0.42618
 53 O    -0.00000    0.02300    2.32966
 54 O    -0.00000    0.00648   -2.99446
 55 Mo    0.00000   -0.03273    0.12605
 56 Mo    0.00000   -0.01507   -0.05108
 57 O     2.60095    0.02830   -0.27695
 58 O    -2.60095    0.02830   -0.27695
 59 O     0.00000   -0.06346    2.45773
 60 O     0.00000   -0.00077    0.03105
 61 Mo   -0.00000    0.07127   -0.00757
 62 Mo    0.00000   -0.01449   -0.02294
 63 O     0.00242    0.01304   -0.00263
 64 O    -0.00242    0.01304   -0.00263
 65 O    -0.00000    0.03453   -0.04288
 66 O    -0.00000    0.01951   -0.00280
 67 Mo    0.00000   -0.01059    0.09314
 68 Mo    0.00000   -0.01741    0.34613
 69 O    -0.02701   -0.05361    0.48129
 70 O     0.02701   -0.05361    0.48129
 71 O    -0.00000    0.03444   -0.17554
 72 O     0.00000   -0.00373    0.00109
 73 N     0.00000   -0.01290    0.02208
 74 O     0.00000   -0.08765    0.79294
 75 N    -0.00000    0.40647    0.31766

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    2.077936   26.565297    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.156946   25.401119    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.804711   25.581402    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.816819   24.830277    ( 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  12:51:07  -2.21   +inf  -638.852316    4      1      
iter:   2  12:53:32  -2.81  -2.84  -639.520449    4      1      
iter:   3  12:55:56  -3.20  -2.15  -638.872976    4      1      
iter:   4  12:58:21  -3.61  -2.78  -638.822139    3      1      
iter:   5  13:00:45  -4.02  -3.26  -638.817607    3      1      
iter:   6  13:03:09  -3.98  -3.68  -638.816845    3      1      
iter:   7  13:05:33  -4.13  -3.61  -638.815278    3      1      
iter:   8  13:07:57  -4.47  -3.78  -638.815120    3      1      
iter:   9  13:10:21  -4.87  -4.07  -638.814746    2      1      
iter:  10  13:12:45  -4.96  -3.96  -638.817608    3      1      
iter:  11  13:15:09  -5.11  -3.66  -638.815337    3      1      
iter:  12  13:17:33  -5.58  -4.11  -638.814965    3      1      
iter:  13  13:19:57  -5.85  -3.87  -638.815340    2      1      
iter:  14  13:22:21  -6.19  -4.46  -638.815099    2      1      
iter:  15  13:24:46  -6.33  -4.52  -638.815295    2      1      
iter:  16  13:27:10  -6.52  -4.60  -638.815123    2      1      
iter:  17  13:29:34  -6.81  -4.71  -638.815342    2      1      
iter:  18  13:31:58  -7.04  -4.67  -638.815260    2      1      
iter:  19  13:34:23  -7.32  -4.87  -638.815192    2      1      
iter:  20  13:36:46  -7.64  -4.70  -638.815237    2      1      

Converged after 20 iterations.

Dipole moment: (-59.247100, -45.410233, -0.496279) |e|*Ang

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

Kinetic:       +217.820111
Potential:     -426.744364
External:        +0.000000
XC:            -442.638903
Entropy (-ST):   -1.329727
Local:          +13.412782
--------------------------
Free energy:   -639.480100
Extrapolated:  -638.815237

Fermi level: -5.33366

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.20547    0.04827
  0   322     -5.16929    0.03599
  0   323     -5.14675    0.02970
  0   324     -5.10610    0.02070

  1   321     -5.44168    0.33179
  1   322     -5.42797    0.31988
  1   323     -5.41494    0.30787
  1   324     -5.35093    0.24136



Forces in eV/Ang:
  0 O    -0.00000    0.00898    0.78811
  1 Mo    0.00000   -0.02237   -3.07077
  2 Mo    0.00000   -0.00311    2.34854
  3 O     2.47143    0.00068   -0.42389
  4 O    -2.47143    0.00068   -0.42389
  5 O     0.00000   -0.01601    2.33228
  6 O    -0.00000    0.00202   -3.02034
  7 Mo    0.00000   -0.17076   -0.17867
  8 Mo   -0.00000    0.05610   -0.16908
  9 O     2.62231    0.01943   -0.24517
 10 O    -2.62231    0.01943   -0.24517
 11 O     0.00000   -0.02652    2.21292
 12 O    -0.00000    0.01371    0.02040
 13 Mo    0.00000   -0.10203   -0.01805
 14 Mo   -0.00000    0.01916    0.01650
 15 O     0.01761   -0.00387    0.00505
 16 O    -0.01761   -0.00387    0.00505
 17 O     0.00000   -0.11823    0.27291
 18 O     0.00000   -0.02384   -0.04294
 19 Mo    0.00000   -0.02964    0.20796
 20 Mo   -0.00000    0.30234   -0.63580
 21 O    -0.10648    0.13357    0.14731
 22 O     0.10648    0.13357    0.14731
 23 O     0.00000   -0.10950   -0.10066
 24 O     0.00000   -0.00219    0.78157
 25 Mo    0.00000   -0.00977   -3.10972
 26 Mo    0.00000   -0.00262    2.35796
 27 O     2.47556    0.00072   -0.42507
 28 O    -2.47556    0.00072   -0.42507
 29 O    -0.00000    0.00815    2.31723
 30 O     0.00000   -0.01903   -3.00086
 31 Mo   -0.00000    0.26232   -0.08776
 32 Mo    0.00000   -0.01454    0.01955
 33 O     2.61711   -0.02778   -0.26761
 34 O    -2.61711   -0.02778   -0.26761
 35 O    -0.00000    0.03776    2.20675
 36 O     0.00000   -0.03033    0.05060
 37 Mo   -0.00000    0.13706    0.06121
 38 Mo    0.00000   -0.01725    0.07906
 39 O    -0.00008   -0.01831   -0.00553
 40 O     0.00008   -0.01831   -0.00553
 41 O     0.00000   -0.11747   -0.06341
 42 O    -0.00000    0.01774   -0.07695
 43 Mo   -0.00000    0.03411   -0.15970
 44 Mo    0.00000   -0.31316   -2.49101
 45 O     0.09002   -0.14941    0.22177
 46 O    -0.09002   -0.14941    0.22177
 47 O    -0.00000    0.05621   -0.06894
 48 O     0.00000   -0.00231    0.77531
 49 Mo   -0.00000    0.01726   -3.09525
 50 Mo   -0.00000    0.00466    2.33977
 51 O     2.47095   -0.00050   -0.42609
 52 O    -2.47095   -0.00050   -0.42609
 53 O    -0.00000    0.02304    2.33012
 54 O    -0.00000    0.00646   -2.99433
 55 Mo    0.00000   -0.03263    0.12646
 56 Mo    0.00000   -0.01508   -0.05191
 57 O     2.60108    0.02834   -0.27683
 58 O    -2.60108    0.02834   -0.27683
 59 O     0.00000   -0.06351    2.45772
 60 O     0.00000   -0.00144    0.03234
 61 Mo   -0.00000    0.07461   -0.00848
 62 Mo    0.00000   -0.01454   -0.02337
 63 O     0.00241    0.01283   -0.00251
 64 O    -0.00241    0.01283   -0.00251
 65 O    -0.00000    0.03503   -0.04369
 66 O    -0.00000    0.01960   -0.00163
 67 Mo    0.00000   -0.00883    0.09518
 68 Mo    0.00000   -0.02132    0.34873
 69 O    -0.02831   -0.05603    0.47553
 70 O     0.02831   -0.05603    0.47553
 71 O    -0.00000    0.03292   -0.17569
 72 O    -0.00000    0.01015   -0.04405
 73 N     0.00000   -0.01136    0.06885
 74 O     0.00000   -0.05499    0.71969
 75 N    -0.00000    0.40460    0.30060

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    2.103843   26.590142    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.169984   25.425751    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.820105   25.572970    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.821288   24.833962    ( 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  13:42:17  -2.21   +inf  -638.878034    4      1      
iter:   2  13:44:41  -2.66  -2.70  -640.388657    3      1      
iter:   3  13:47:06  -3.06  -1.98  -638.865907    4      1      
iter:   4  13:49:30  -3.48  -2.78  -638.820981    3      1      
iter:   5  13:51:55  -3.98  -3.20  -638.815216    3      1      
iter:   6  13:54:20  -3.94  -3.59  -638.814839    3      1      
iter:   7  13:56:44  -4.09  -3.48  -638.811641    3      1      
iter:   8  13:59:09  -4.43  -3.58  -638.811445    3      1      
iter:   9  14:01:33  -4.76  -4.03  -638.811577    2      1      
iter:  10  14:03:57  -5.01  -4.11  -638.811244    2      1      
iter:  11  14:06:20  -5.12  -4.26  -638.812262    2      1      
iter:  12  14:08:45  -5.49  -3.95  -638.811170    2      1      
iter:  13  14:11:08  -5.82  -4.23  -638.811530    3      1      
iter:  14  14:13:32  -6.01  -3.97  -638.811454    3      1      
iter:  15  14:15:57  -6.32  -4.46  -638.811480    2      1      
iter:  16  14:18:21  -6.42  -4.60  -638.811345    2      1      
iter:  17  14:20:45  -6.54  -4.72  -638.811678    2      1      
iter:  18  14:23:09  -6.68  -4.43  -638.811360    2      1      
iter:  19  14:25:33  -6.96  -4.72  -638.811419    2      1      
iter:  20  14:27:55  -7.31  -4.54  -638.811389    2      1      
iter:  21  14:30:18  -7.54  -4.84  -638.811460    2      1      

Converged after 21 iterations.

Dipole moment: (-59.247027, -45.414722, -0.490238) |e|*Ang

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

Kinetic:       +217.637895
Potential:     -426.594983
External:        +0.000000
XC:            -442.598664
Entropy (-ST):   -1.328721
Local:          +13.408653
--------------------------
Free energy:   -639.475821
Extrapolated:  -638.811460

Fermi level: -5.32779

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.19956    0.04826
  0   322     -5.16299    0.03586
  0   323     -5.14103    0.02974
  0   324     -5.10060    0.02077

  1   321     -5.43584    0.33182
  1   322     -5.42208    0.31987
  1   323     -5.40903    0.30784
  1   324     -5.34511    0.24142



Forces in eV/Ang:
  0 O    -0.00000    0.00898    0.78813
  1 Mo    0.00000   -0.02252   -3.07059
  2 Mo    0.00000   -0.00310    2.34870
  3 O     2.47167    0.00067   -0.42390
  4 O    -2.47167    0.00067   -0.42390
  5 O     0.00000   -0.01598    2.33228
  6 O    -0.00000    0.00206   -3.02023
  7 Mo    0.00000   -0.17083   -0.17869
  8 Mo   -0.00000    0.05624   -0.16966
  9 O     2.62222    0.01941   -0.24517
 10 O    -2.62222    0.01941   -0.24517
 11 O     0.00000   -0.02647    2.21298
 12 O    -0.00000    0.01410    0.02096
 13 Mo    0.00000   -0.10333   -0.01743
 14 Mo   -0.00000    0.01899    0.01598
 15 O     0.01751   -0.00374    0.00500
 16 O    -0.01751   -0.00374    0.00500
 17 O     0.00000   -0.11833    0.28090
 18 O     0.00000   -0.02360   -0.04382
 19 Mo    0.00000   -0.03008    0.20811
 20 Mo   -0.00000    0.29871   -0.66985
 21 O    -0.10685    0.13485    0.14935
 22 O     0.10685    0.13485    0.14935
 23 O     0.00000   -0.10890   -0.10022
 24 O     0.00000   -0.00220    0.78147
 25 Mo    0.00000   -0.00958   -3.10949
 26 Mo    0.00000   -0.00264    2.35816
 27 O     2.47578    0.00073   -0.42508
 28 O    -2.47578    0.00073   -0.42508
 29 O    -0.00000    0.00807    2.31720
 30 O     0.00000   -0.01902   -3.00079
 31 Mo   -0.00000    0.26235   -0.08785
 32 Mo    0.00000   -0.01464    0.01904
 33 O     2.61703   -0.02783   -0.26758
 34 O    -2.61703   -0.02783   -0.26758
 35 O    -0.00000    0.03775    2.20649
 36 O     0.00000   -0.03053    0.05105
 37 Mo   -0.00000    0.13797    0.05879
 38 Mo    0.00000   -0.01701    0.07774
 39 O    -0.00004   -0.01824   -0.00534
 40 O     0.00004   -0.01824   -0.00534
 41 O     0.00000   -0.12111   -0.05467
 42 O    -0.00000    0.01749   -0.07589
 43 Mo   -0.00000    0.03489   -0.15854
 44 Mo    0.00000   -0.31067   -2.41122
 45 O     0.08715   -0.14851    0.22625
 46 O    -0.08715   -0.14851    0.22625
 47 O    -0.00000    0.05538   -0.06815
 48 O     0.00000   -0.00230    0.77520
 49 Mo   -0.00000    0.01724   -3.09498
 50 Mo   -0.00000    0.00466    2.33996
 51 O     2.47119   -0.00050   -0.42612
 52 O    -2.47119   -0.00050   -0.42612
 53 O    -0.00000    0.02307    2.33012
 54 O    -0.00000    0.00638   -2.99424
 55 Mo    0.00000   -0.03254    0.12650
 56 Mo    0.00000   -0.01510   -0.05276
 57 O     2.60101    0.02838   -0.27680
 58 O    -2.60101    0.02838   -0.27680
 59 O     0.00000   -0.06359    2.45749
 60 O     0.00000   -0.00191    0.03333
 61 Mo   -0.00000    0.07722   -0.00972
 62 Mo    0.00000   -0.01456   -0.02410
 63 O     0.00264    0.01259   -0.00258
 64 O    -0.00264    0.01259   -0.00258
 65 O    -0.00000    0.03611   -0.04448
 66 O    -0.00000    0.01993   -0.00024
 67 Mo    0.00000   -0.00665    0.09647
 68 Mo    0.00000   -0.02659    0.35154
 69 O    -0.02883   -0.05782    0.46918
 70 O     0.02883   -0.05782    0.46918
 71 O    -0.00000    0.03137   -0.17646
 72 O    -0.00000    0.04114    0.03077
 73 N     0.00000   -0.07858    0.03833
 74 O     0.00000   -0.06024    0.70900
 75 N    -0.00000    0.37862    0.29411

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    2.132990   26.617536    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.182258   25.452488    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.832405   25.566479    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.823624   24.838759    ( 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  14:35:49  -2.16   +inf  -638.884935    4      1      
iter:   2  14:38:13  -2.60  -2.68  -640.644985    3      1      
iter:   3  14:40:37  -2.98  -1.94  -638.871143    4      1      
iter:   4  14:43:01  -3.39  -2.75  -638.819172    3      1      
iter:   5  14:45:25  -3.91  -3.16  -638.812650    3      1      
iter:   6  14:47:50  -3.89  -3.56  -638.812967    3      1      
iter:   7  14:50:15  -3.99  -3.39  -638.808910    3      1      
iter:   8  14:52:39  -4.33  -3.52  -638.808369    3      1      
iter:   9  14:55:04  -4.72  -3.93  -638.808635    2      1      
iter:  10  14:57:28  -4.98  -4.08  -638.807876    2      1      
iter:  11  14:59:52  -5.10  -4.04  -638.809477    3      1      
iter:  12  15:02:17  -5.36  -3.89  -638.808464    2      1      
iter:  13  15:04:41  -5.67  -4.21  -638.808354    3      1      
iter:  14  15:07:06  -5.82  -3.67  -638.808416    3      1      
iter:  15  15:09:31  -6.15  -4.50  -638.808496    2      1      
iter:  16  15:11:56  -6.26  -4.54  -638.808243    2      1      
iter:  17  15:14:20  -6.45  -4.51  -638.808571    2      1      
iter:  18  15:16:45  -6.65  -4.57  -638.808410    2      1      
iter:  19  15:19:09  -6.91  -4.74  -638.808406    2      1      
iter:  20  15:21:33  -7.21  -4.75  -638.808417    2      1      
iter:  21  15:23:56  -7.47  -5.11  -638.808440    2      1      

Converged after 21 iterations.

Dipole moment: (-59.246960, -45.417625, -0.485862) |e|*Ang

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

Kinetic:       +217.347601
Potential:     -426.363336
External:        +0.000000
XC:            -442.537305
Entropy (-ST):   -1.327726
Local:          +13.408463
--------------------------
Free energy:   -639.472303
Extrapolated:  -638.808440

Fermi level: -5.32365

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.19534    0.04823
  0   322     -5.15845    0.03574
  0   323     -5.13703    0.02977
  0   324     -5.09688    0.02085

  1   321     -5.43177    0.33187
  1   322     -5.41792    0.31984
  1   323     -5.40490    0.30784
  1   324     -5.34091    0.24136



Forces in eV/Ang:
  0 O    -0.00000    0.00897    0.78814
  1 Mo    0.00000   -0.02269   -3.07075
  2 Mo    0.00000   -0.00310    2.34854
  3 O     2.47150    0.00066   -0.42400
  4 O    -2.47150    0.00066   -0.42400
  5 O     0.00000   -0.01598    2.33260
  6 O    -0.00000    0.00208   -3.02020
  7 Mo    0.00000   -0.17090   -0.17868
  8 Mo   -0.00000    0.05642   -0.17052
  9 O     2.62221    0.01939   -0.24511
 10 O    -2.62221    0.01939   -0.24511
 11 O     0.00000   -0.02644    2.21340
 12 O    -0.00000    0.01459    0.02190
 13 Mo    0.00000   -0.10431   -0.01637
 14 Mo   -0.00000    0.01877    0.01562
 15 O     0.01728   -0.00361    0.00505
 16 O    -0.01728   -0.00361    0.00505
 17 O     0.00000   -0.11869    0.28852
 18 O     0.00000   -0.02339   -0.04475
 19 Mo    0.00000   -0.03042    0.20822
 20 Mo   -0.00000    0.29404   -0.70606
 21 O    -0.10719    0.13615    0.15124
 22 O     0.10719    0.13615    0.15124
 23 O     0.00000   -0.10835   -0.10022
 24 O     0.00000   -0.00221    0.78137
 25 Mo    0.00000   -0.00941   -3.10962
 26 Mo    0.00000   -0.00265    2.35805
 27 O     2.47562    0.00073   -0.42518
 28 O    -2.47562    0.00073   -0.42518
 29 O    -0.00000    0.00799    2.31748
 30 O     0.00000   -0.01900   -3.00082
 31 Mo   -0.00000    0.26235   -0.08793
 32 Mo    0.00000   -0.01477    0.01825
 33 O     2.61705   -0.02787   -0.26750
 34 O    -2.61705   -0.02787   -0.26750
 35 O    -0.00000    0.03776    2.20652
 36 O     0.00000   -0.03073    0.05194
 37 Mo   -0.00000    0.13832    0.05655
 38 Mo    0.00000   -0.01669    0.07653
 39 O    -0.00002   -0.01821   -0.00498
 40 O     0.00002   -0.01821   -0.00498
 41 O     0.00000   -0.12497   -0.04303
 42 O    -0.00000    0.01728   -0.07509
 43 Mo   -0.00000    0.03552   -0.15722
 44 Mo    0.00000   -0.31441   -2.30558
 45 O     0.08444   -0.14727    0.23103
 46 O    -0.08444   -0.14727    0.23103
 47 O    -0.00000    0.05463   -0.06755
 48 O     0.00000   -0.00229    0.77510
 49 Mo   -0.00000    0.01724   -3.09507
 50 Mo   -0.00000    0.00467    2.33982
 51 O     2.47103   -0.00049   -0.42623
 52 O    -2.47103   -0.00049   -0.42623
 53 O    -0.00000    0.02312    2.33042
 54 O    -0.00000    0.00631   -2.99423
 55 Mo    0.00000   -0.03244    0.12656
 56 Mo    0.00000   -0.01512   -0.05393
 57 O     2.60102    0.02842   -0.27673
 58 O    -2.60102    0.02842   -0.27673
 59 O     0.00000   -0.06366    2.45750
 60 O     0.00000   -0.00263    0.03482
 61 Mo   -0.00000    0.08077   -0.01111
 62 Mo    0.00000   -0.01458   -0.02474
 63 O     0.00286    0.01234   -0.00243
 64 O    -0.00286    0.01234   -0.00243
 65 O    -0.00000    0.03679   -0.04558
 66 O    -0.00000    0.02013    0.00110
 67 Mo    0.00000   -0.00485    0.09705
 68 Mo    0.00000   -0.03049    0.35325
 69 O    -0.02992   -0.06019    0.46319
 70 O     0.02992   -0.06019    0.46319
 71 O    -0.00000    0.03005   -0.17702
 72 O    -0.00000    0.05006    0.04532
 73 N     0.00000   -0.02950   -0.05828
 74 O     0.00000   -0.05514    0.67179
 75 N    -0.00000    0.39400    0.26718

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    2.162249   26.644811    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.195136   25.478821    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.845329   25.559832    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.826589   24.843488    ( 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  15:29:29  -2.17   +inf  -638.865524    4      1      
iter:   2  15:31:54  -2.67  -2.73  -640.101015    3      1      
iter:   3  15:34:18  -3.04  -2.02  -638.879966    4      1      
iter:   4  15:36:42  -3.45  -2.71  -638.814836    3      1      
iter:   5  15:39:06  -3.93  -3.15  -638.807466    3      1      
iter:   6  15:41:31  -3.92  -3.65  -638.807494    3      1      
iter:   7  15:43:56  -3.99  -3.43  -638.804425    3      1      
iter:   8  15:46:20  -4.35  -3.62  -638.803884    3      1      
iter:   9  15:48:44  -4.79  -3.93  -638.803875    2      1      
iter:  10  15:51:08  -4.97  -4.06  -638.804709    3      1      
iter:  11  15:53:33  -5.09  -3.98  -638.803620    3      1      
iter:  12  15:55:57  -5.44  -4.04  -638.804321    3      1      
iter:  13  15:58:21  -5.85  -4.33  -638.803888    2      1      
iter:  14  16:00:45  -6.15  -4.40  -638.804476    2      1      
iter:  15  16:03:10  -6.40  -4.05  -638.804068    2      1      
iter:  16  16:05:34  -6.36  -4.67  -638.803938    2      1      
iter:  17  16:07:58  -6.48  -4.74  -638.804104    2      1      
iter:  18  16:10:22  -6.78  -4.79  -638.803985    2      1      
iter:  19  16:12:46  -7.28  -4.80  -638.804063    2      1      
iter:  20  16:15:09  -7.51  -4.88  -638.804095    2      1      

Converged after 20 iterations.

Dipole moment: (-59.246911, -45.420111, -0.482523) |e|*Ang

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

Kinetic:       +216.975987
Potential:     -426.070076
External:        +0.000000
XC:            -442.458153
Entropy (-ST):   -1.326791
Local:          +13.411542
--------------------------
Free energy:   -639.467490
Extrapolated:  -638.804095

Fermi level: -5.32075

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.19215    0.04812
  0   322     -5.15537    0.03569
  0   323     -5.13421    0.02979
  0   324     -5.09463    0.02097

  1   321     -5.42890    0.33190
  1   322     -5.41488    0.31972
  1   323     -5.40211    0.30795
  1   324     -5.33775    0.24107



Forces in eV/Ang:
  0 O    -0.00000    0.00897    0.78839
  1 Mo    0.00000   -0.02284   -3.07116
  2 Mo    0.00000   -0.00311    2.34812
  3 O     2.47070    0.00065   -0.42407
  4 O    -2.47070    0.00065   -0.42407
  5 O     0.00000   -0.01595    2.33252
  6 O    -0.00000    0.00209   -3.02055
  7 Mo    0.00000   -0.17097   -0.17894
  8 Mo   -0.00000    0.05656   -0.17151
  9 O     2.62205    0.01937   -0.24519
 10 O    -2.62205    0.01937   -0.24519
 11 O     0.00000   -0.02642    2.21367
 12 O    -0.00000    0.01502    0.02270
 13 Mo    0.00000   -0.10527   -0.01572
 14 Mo   -0.00000    0.01856    0.01489
 15 O     0.01709   -0.00341    0.00490
 16 O    -0.01709   -0.00341    0.00490
 17 O     0.00000   -0.11905    0.29536
 18 O     0.00000   -0.02315   -0.04566
 19 Mo    0.00000   -0.03098    0.20837
 20 Mo   -0.00000    0.28896   -0.73998
 21 O    -0.10749    0.13750    0.15272
 22 O     0.10749    0.13750    0.15272
 23 O     0.00000   -0.10783   -0.10020
 24 O     0.00000   -0.00222    0.78151
 25 Mo    0.00000   -0.00925   -3.10997
 26 Mo    0.00000   -0.00268    2.35766
 27 O     2.47485    0.00073   -0.42525
 28 O    -2.47485    0.00073   -0.42525
 29 O    -0.00000    0.00792    2.31741
 30 O     0.00000   -0.01897   -3.00123
 31 Mo   -0.00000    0.26238   -0.08829
 32 Mo    0.00000   -0.01488    0.01736
 33 O     2.61688   -0.02792   -0.26756
 34 O    -2.61688   -0.02792   -0.26756
 35 O    -0.00000    0.03778    2.20637
 36 O     0.00000   -0.03091    0.05282
 37 Mo   -0.00000    0.13845    0.05403
 38 Mo    0.00000   -0.01637    0.07485
 39 O     0.00003   -0.01820   -0.00476
 40 O    -0.00003   -0.01820   -0.00476
 41 O     0.00000   -0.12812   -0.03188
 42 O    -0.00000    0.01713   -0.07421
 43 Mo   -0.00000    0.03623   -0.15576
 44 Mo    0.00000   -0.31641   -2.20525
 45 O     0.08224   -0.14586    0.23644
 46 O    -0.08224   -0.14586    0.23644
 47 O    -0.00000    0.05363   -0.06691
 48 O     0.00000   -0.00229    0.77524
 49 Mo   -0.00000    0.01725   -3.09539
 50 Mo   -0.00000    0.00470    2.33942
 51 O     2.47026   -0.00047   -0.42631
 52 O    -2.47026   -0.00047   -0.42631
 53 O    -0.00000    0.02315    2.33034
 54 O    -0.00000    0.00625   -2.99462
 55 Mo    0.00000   -0.03233    0.12636
 56 Mo    0.00000   -0.01513   -0.05517
 57 O     2.60088    0.02846   -0.27676
 58 O    -2.60088    0.02846   -0.27676
 59 O     0.00000   -0.06373    2.45736
 60 O     0.00000   -0.00323    0.03612
 61 Mo   -0.00000    0.08398   -0.01269
 62 Mo    0.00000   -0.01462   -0.02567
 63 O     0.00306    0.01203   -0.00245
 64 O    -0.00306    0.01203   -0.00245
 65 O    -0.00000    0.03775   -0.04704
 66 O    -0.00000    0.02025    0.00233
 67 Mo    0.00000   -0.00328    0.09826
 68 Mo    0.00000   -0.03453    0.35597
 69 O    -0.03025   -0.06271    0.45722
 70 O     0.03025   -0.06271    0.45722
 71 O    -0.00000    0.02884   -0.17730
 72 O    -0.00000    0.06530   -0.00445
 73 N     0.00000   -0.09333    0.01712
 74 O     0.00000   -0.10601    0.61152
 75 N    -0.00000    0.45135    0.24227

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    2.191522   26.672071    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.206612   25.505678    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.855862   25.553990    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.829314   24.848065    ( 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  16:20:40  -2.18   +inf  -638.807717    4      1      
iter:   2  16:23:04  -2.95  -3.07  -638.863717    4      1      
iter:   3  16:25:29  -3.36  -2.74  -638.843352    3      1      
iter:   4  16:27:53  -3.68  -2.73  -638.814866    3      1      
iter:   5  16:30:17  -3.91  -3.04  -638.802648    3      1      
iter:   6  16:32:42  -3.93  -3.59  -638.800286    3      1      
iter:   7  16:35:07  -4.19  -3.63  -638.800354    3      1      
iter:   8  16:37:32  -4.50  -4.06  -638.800268    2      1      
iter:   9  16:39:56  -4.95  -4.08  -638.801716    2      1      
iter:  10  16:42:21  -4.99  -3.71  -638.800398    3      1      
iter:  11  16:44:45  -5.17  -3.51  -638.800527    3      1      
iter:  12  16:47:09  -5.74  -4.05  -638.800622    3      1      
iter:  13  16:49:34  -5.80  -4.23  -638.800078    2      1      
iter:  14  16:51:58  -6.09  -4.52  -638.800299    2      1      
iter:  15  16:54:23  -6.37  -4.67  -638.800188    2      1      
iter:  16  16:56:48  -6.47  -4.74  -638.800310    2      1      
iter:  17  16:59:12  -6.74  -4.84  -638.800258    2      1      
iter:  18  17:01:37  -7.18  -4.44  -638.800201    2      1      
iter:  19  17:04:02  -7.50  -4.88  -638.800251    2      1      

Converged after 19 iterations.

Dipole moment: (-59.246846, -45.422610, -0.477884) |e|*Ang

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

Kinetic:       +216.754040
Potential:     -425.896455
External:        +0.000000
XC:            -442.408055
Entropy (-ST):   -1.326278
Local:          +13.413358
--------------------------
Free energy:   -639.463390
Extrapolated:  -638.800251

Fermi level: -5.31592

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.18773    0.04827
  0   322     -5.14975    0.03545
  0   323     -5.12959    0.02985
  0   324     -5.08987    0.02099

  1   321     -5.42418    0.33199
  1   322     -5.41029    0.31993
  1   323     -5.39699    0.30767
  1   324     -5.33329    0.24148



Forces in eV/Ang:
  0 O    -0.00000    0.00895    0.78790
  1 Mo    0.00000   -0.02300   -3.07093
  2 Mo    0.00000   -0.00312    2.34863
  3 O     2.47158    0.00064   -0.42395
  4 O    -2.47158    0.00064   -0.42395
  5 O     0.00000   -0.01599    2.33319
  6 O    -0.00000    0.00210   -3.02049
  7 Mo    0.00000   -0.17100   -0.17869
  8 Mo   -0.00000    0.05669   -0.17190
  9 O     2.62248    0.01934   -0.24498
 10 O    -2.62248    0.01934   -0.24498
 11 O     0.00000   -0.02647    2.21391
 12 O    -0.00000    0.01536    0.02364
 13 Mo    0.00000   -0.10608   -0.01378
 14 Mo   -0.00000    0.01842    0.01529
 15 O     0.01692   -0.00339    0.00509
 16 O    -0.01692   -0.00339    0.00509
 17 O     0.00000   -0.11894    0.30121
 18 O     0.00000   -0.02277   -0.04641
 19 Mo    0.00000   -0.03061    0.20921
 20 Mo   -0.00000    0.28372   -0.77145
 21 O    -0.10852    0.13835    0.15523
 22 O     0.10852    0.13835    0.15523
 23 O     0.00000   -0.10710   -0.10082
 24 O     0.00000   -0.00222    0.78091
 25 Mo    0.00000   -0.00907   -3.10972
 26 Mo    0.00000   -0.00269    2.35821
 27 O     2.47573    0.00074   -0.42513
 28 O    -2.47573    0.00074   -0.42513
 29 O    -0.00000    0.00786    2.31805
 30 O     0.00000   -0.01901   -3.00123
 31 Mo   -0.00000    0.26237   -0.08805
 32 Mo    0.00000   -0.01500    0.01709
 33 O     2.61731   -0.02795   -0.26738
 34 O    -2.61731   -0.02795   -0.26738
 35 O    -0.00000    0.03774    2.20645
 36 O     0.00000   -0.03106    0.05344
 37 Mo   -0.00000    0.13887    0.05287
 38 Mo    0.00000   -0.01602    0.07502
 39 O     0.00000   -0.01821   -0.00435
 40 O    -0.00000   -0.01821   -0.00435
 41 O     0.00000   -0.13123   -0.02250
 42 O    -0.00000    0.01688   -0.07427
 43 Mo   -0.00000    0.03675   -0.15379
 44 Mo    0.00000   -0.32218   -2.10959
 45 O     0.07864   -0.14484    0.24215
 46 O    -0.07864   -0.14484    0.24215
 47 O    -0.00000    0.05306   -0.06602
 48 O     0.00000   -0.00227    0.77464
 49 Mo   -0.00000    0.01724   -3.09510
 50 Mo   -0.00000    0.00472    2.33993
 51 O     2.47115   -0.00047   -0.42620
 52 O    -2.47115   -0.00047   -0.42620
 53 O    -0.00000    0.02321    2.33102
 54 O    -0.00000    0.00625   -2.99459
 55 Mo    0.00000   -0.03226    0.12669
 56 Mo    0.00000   -0.01508   -0.05593
 57 O     2.60131    0.02851   -0.27656
 58 O    -2.60131    0.02851   -0.27656
 59 O     0.00000   -0.06371    2.45755
 60 O     0.00000   -0.00371    0.03741
 61 Mo   -0.00000    0.08632   -0.01283
 62 Mo    0.00000   -0.01470   -0.02526
 63 O     0.00291    0.01197   -0.00234
 64 O    -0.00291    0.01197   -0.00234
 65 O    -0.00000    0.03830   -0.04765
 66 O    -0.00000    0.02041    0.00279
 67 Mo    0.00000   -0.00175    0.09954
 68 Mo    0.00000   -0.03755    0.35739
 69 O    -0.03258   -0.06477    0.45323
 70 O     0.03258   -0.06477    0.45323
 71 O    -0.00000    0.02735   -0.17753
 72 O    -0.00000    0.03104   -0.07836
 73 N     0.00000   -0.07239    0.04062
 74 O     0.00000   -0.11381    0.59184
 75 N    -0.00000    0.46077    0.18820

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    2.221762   26.698255    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.218744   25.532301    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.861635   25.550859    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.829925   24.853900    ( 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  17:09:34  -2.19   +inf  -638.847077    4      1      
iter:   2  17:11:58  -2.72  -2.77  -639.958453    3      1      
iter:   3  17:14:23  -3.13  -2.04  -638.829959    4      1      
iter:   4  17:16:47  -3.52  -2.90  -638.803250    3      1      
iter:   5  17:19:12  -3.94  -3.38  -638.799993    3      1      
iter:   6  17:21:37  -3.87  -3.72  -638.800621    3      1      
iter:   7  17:24:01  -4.11  -3.56  -638.798060    3      1      
iter:   8  17:26:27  -4.49  -3.65  -638.798157    3      1      
iter:   9  17:28:53  -4.88  -4.11  -638.798182    2      1      
iter:  10  17:31:19  -4.99  -4.15  -638.797821    2      1      
iter:  11  17:33:44  -5.22  -4.34  -638.798527    2      1      
iter:  12  17:36:10  -5.64  -4.06  -638.797753    2      1      
iter:  13  17:38:34  -6.00  -4.31  -638.798045    3      1      
iter:  14  17:41:00  -6.18  -4.13  -638.798034    2      1      
iter:  15  17:43:25  -6.26  -4.45  -638.798104    2      1      
iter:  16  17:45:50  -6.23  -4.73  -638.797985    2      1      
iter:  17  17:48:15  -6.54  -4.66  -638.798194    2      1      
iter:  18  17:50:40  -7.02  -4.66  -638.797977    2      1      
iter:  19  17:53:05  -7.22  -4.82  -638.798048    2      1      
iter:  20  17:55:29  -7.41  -4.69  -638.797997    2      1      

Converged after 20 iterations.

Dipole moment: (-59.246788, -45.423131, -0.473200) |e|*Ang

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

Kinetic:       +216.679680
Potential:     -425.827684
External:        +0.000000
XC:            -442.401894
Entropy (-ST):   -1.325752
Local:          +13.414777
--------------------------
Free energy:   -639.460874
Extrapolated:  -638.797997

Fermi level: -5.31130

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.18312    0.04828
  0   322     -5.14504    0.03543
  0   323     -5.12507    0.02987
  0   324     -5.08519    0.02098

  1   321     -5.41954    0.33198
  1   322     -5.40564    0.31990
  1   323     -5.39242    0.30772
  1   324     -5.32869    0.24150



Forces in eV/Ang:
  0 O    -0.00000    0.00894    0.78797
  1 Mo    0.00000   -0.02311   -3.07028
  2 Mo    0.00000   -0.00313    2.34916
  3 O     2.47164    0.00063   -0.42375
  4 O    -2.47164    0.00063   -0.42375
  5 O     0.00000   -0.01599    2.33362
  6 O    -0.00000    0.00211   -3.01997
  7 Mo    0.00000   -0.17104   -0.17829
  8 Mo   -0.00000    0.05684   -0.17240
  9 O     2.62232    0.01934   -0.24484
 10 O    -2.62232    0.01934   -0.24484
 11 O     0.00000   -0.02645    2.21430
 12 O    -0.00000    0.01587    0.02459
 13 Mo    0.00000   -0.10690   -0.01293
 14 Mo   -0.00000    0.01826    0.01443
 15 O     0.01658   -0.00321    0.00491
 16 O    -0.01658   -0.00321    0.00491
 17 O     0.00000   -0.11927    0.30638
 18 O     0.00000   -0.02281   -0.04721
 19 Mo    0.00000   -0.03064    0.20917
 20 Mo   -0.00000    0.27926   -0.80289
 21 O    -0.10812    0.13932    0.15645
 22 O     0.10812    0.13932    0.15645
 23 O     0.00000   -0.10737   -0.10018
 24 O     0.00000   -0.00223    0.78088
 25 Mo    0.00000   -0.00893   -3.10904
 26 Mo    0.00000   -0.00269    2.35879
 27 O     2.47581    0.00074   -0.42493
 28 O    -2.47581    0.00074   -0.42493
 29 O    -0.00000    0.00780    2.31845
 30 O     0.00000   -0.01898   -3.00071
 31 Mo   -0.00000    0.26233   -0.08766
 32 Mo    0.00000   -0.01511    0.01665
 33 O     2.61721   -0.02801   -0.26722
 34 O    -2.61721   -0.02801   -0.26722
 35 O    -0.00000    0.03774    2.20624
 36 O     0.00000   -0.03119    0.05447
 37 Mo   -0.00000    0.13882    0.05100
 38 Mo    0.00000   -0.01581    0.07391
 39 O    -0.00005   -0.01828   -0.00437
 40 O     0.00005   -0.01828   -0.00437
 41 O     0.00000   -0.13380   -0.01035
 42 O    -0.00000    0.01693   -0.07394
 43 Mo   -0.00000    0.03689   -0.15378
 44 Mo    0.00000   -0.33583   -2.00732
 45 O     0.07741   -0.14370    0.24696
 46 O    -0.07741   -0.14370    0.24696
 47 O    -0.00000    0.05238   -0.06443
 48 O     0.00000   -0.00226    0.77461
 49 Mo   -0.00000    0.01723   -3.09439
 50 Mo   -0.00000    0.00473    2.34049
 51 O     2.47123   -0.00046   -0.42601
 52 O    -2.47123   -0.00046   -0.42601
 53 O    -0.00000    0.02325    2.33141
 54 O    -0.00000    0.00619   -2.99404
 55 Mo    0.00000   -0.03217    0.12707
 56 Mo    0.00000   -0.01512   -0.05666
 57 O     2.60123    0.02856   -0.27639
 58 O    -2.60123    0.02856   -0.27639
 59 O     0.00000   -0.06376    2.45742
 60 O     0.00000   -0.00444    0.03888
 61 Mo   -0.00000    0.08961   -0.01424
 62 Mo    0.00000   -0.01460   -0.02600
 63 O     0.00331    0.01178   -0.00240
 64 O    -0.00331    0.01178   -0.00240
 65 O    -0.00000    0.03864   -0.04949
 66 O    -0.00000    0.02050    0.00410
 67 Mo    0.00000   -0.00024    0.09721
 68 Mo    0.00000   -0.03911    0.35776
 69 O    -0.03316   -0.06688    0.45130
 70 O     0.03316   -0.06688    0.45130
 71 O    -0.00000    0.02685   -0.17721
 72 O    -0.00000    0.05963   -0.02183
 73 N     0.00000   -0.05705   -0.01160
 74 O     0.00000   -0.04251    0.60992
 75 N    -0.00000    0.42683    0.05649

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    2.252163   26.724249    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.228129   25.558365    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.858604   25.555115    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.826469   24.859413    ( 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  18:01:00  -2.19   +inf  -638.843722    4      1      
iter:   2  18:03:25  -2.74  -2.79  -639.868439    3      1      
iter:   3  18:05:49  -3.12  -2.06  -638.823844    4      1      
iter:   4  18:08:13  -3.51  -2.97  -638.803597    3      1      
iter:   5  18:10:38  -3.92  -3.33  -638.800195    3      1      
iter:   6  18:13:03  -3.88  -3.58  -638.800863    3      1      
iter:   7  18:15:26  -4.16  -3.57  -638.798464    3      1      
iter:   8  18:17:51  -4.50  -3.65  -638.798467    3      1      
iter:   9  18:20:15  -4.87  -4.15  -638.798219    2      1      
iter:  10  18:22:39  -4.96  -4.09  -638.799142    3      1      
iter:  11  18:25:02  -5.13  -3.90  -638.798251    3      1      
iter:  12  18:27:26  -5.62  -4.15  -638.798387    3      1      
iter:  13  18:29:50  -6.00  -4.58  -638.798601    2      1      
iter:  14  18:32:14  -6.29  -4.37  -638.798095    2      1      
iter:  15  18:34:40  -6.28  -4.14  -638.798595    2      1      
iter:  16  18:37:04  -6.40  -4.55  -638.798380    2      1      
iter:  17  18:39:28  -6.60  -4.77  -638.798511    2      1      
iter:  18  18:41:53  -6.93  -4.79  -638.798391    2      1      
iter:  19  18:44:17  -7.33  -4.82  -638.798380    2      1      
iter:  20  18:46:40  -7.40  -4.77  -638.798422    2      1      
iter:  21  18:49:02  -7.30  -5.12  -638.798372    2      1      
iter:  22  18:51:25  -7.45  -4.90  -638.798448    2      1      

Converged after 22 iterations.

Dipole moment: (-59.246830, -45.421447, -0.474714) |e|*Ang

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

Kinetic:       +216.435571
Potential:     -425.619021
External:        +0.000000
XC:            -442.365529
Entropy (-ST):   -1.325528
Local:          +13.413294
--------------------------
Free energy:   -639.461212
Extrapolated:  -638.798448

Fermi level: -5.31314

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.18471    0.04819
  0   322     -5.14714    0.03551
  0   323     -5.12694    0.02988
  0   324     -5.08631    0.02084

  1   321     -5.42148    0.33206
  1   322     -5.40742    0.31985
  1   323     -5.39458    0.30803
  1   324     -5.33033    0.24128



Forces in eV/Ang:
  0 O    -0.00000    0.00895    0.78808
  1 Mo    0.00000   -0.02322   -3.07151
  2 Mo    0.00000   -0.00313    2.34808
  3 O     2.47098    0.00062   -0.42412
  4 O    -2.47098    0.00062   -0.42412
  5 O     0.00000   -0.01599    2.33345
  6 O    -0.00000    0.00215   -3.02096
  7 Mo    0.00000   -0.17113   -0.17879
  8 Mo   -0.00000    0.05703   -0.17385
  9 O     2.62237    0.01930   -0.24505
 10 O    -2.62237    0.01930   -0.24505
 11 O     0.00000   -0.02647    2.21456
 12 O    -0.00000    0.01633    0.02558
 13 Mo    0.00000   -0.10703   -0.01119
 14 Mo   -0.00000    0.01825    0.01442
 15 O     0.01674   -0.00310    0.00518
 16 O    -0.01674   -0.00310    0.00518
 17 O     0.00000   -0.11930    0.30997
 18 O     0.00000   -0.02258   -0.04738
 19 Mo    0.00000   -0.03011    0.21158
 20 Mo   -0.00000    0.27333   -0.82830
 21 O    -0.10898    0.14032    0.15846
 22 O     0.10898    0.14032    0.15846
 23 O     0.00000   -0.10789   -0.10064
 24 O     0.00000   -0.00224    0.78091
 25 Mo    0.00000   -0.00881   -3.11027
 26 Mo    0.00000   -0.00271    2.35773
 27 O     2.47516    0.00076   -0.42529
 28 O    -2.47516    0.00076   -0.42529
 29 O    -0.00000    0.00776    2.31832
 30 O     0.00000   -0.01895   -3.00180
 31 Mo   -0.00000    0.26238   -0.08819
 32 Mo    0.00000   -0.01524    0.01547
 33 O     2.61733   -0.02800   -0.26746
 34 O    -2.61733   -0.02800   -0.26746
 35 O    -0.00000    0.03777    2.20625
 36 O     0.00000   -0.03130    0.05532
 37 Mo   -0.00000    0.13817    0.04990
 38 Mo    0.00000   -0.01550    0.07384
 39 O     0.00032   -0.01830   -0.00373
 40 O    -0.00032   -0.01830   -0.00373
 41 O     0.00000   -0.13487    0.00043
 42 O    -0.00000    0.01703   -0.07398
 43 Mo   -0.00000    0.03785   -0.15238
 44 Mo    0.00000   -0.36313   -1.89777
 45 O     0.07688   -0.14342    0.25389
 46 O    -0.07688   -0.14342    0.25389
 47 O    -0.00000    0.05202   -0.06441
 48 O     0.00000   -0.00227    0.77465
 49 Mo   -0.00000    0.01723   -3.09559
 50 Mo   -0.00000    0.00475    2.33940
 51 O     2.47059   -0.00047   -0.42638
 52 O    -2.47059   -0.00047   -0.42638
 53 O    -0.00000    0.02327    2.33123
 54 O    -0.00000    0.00612   -2.99503
 55 Mo    0.00000   -0.03210    0.12669
 56 Mo    0.00000   -0.01515   -0.05824
 57 O     2.60130    0.02858   -0.27662
 58 O    -2.60130    0.02858   -0.27662
 59 O     0.00000   -0.06380    2.45755
 60 O     0.00000   -0.00506    0.04006
 61 Mo   -0.00000    0.09266   -0.01511
 62 Mo    0.00000   -0.01484   -0.02636
 63 O     0.00364    0.01155   -0.00179
 64 O    -0.00364    0.01155   -0.00179
 65 O    -0.00000    0.03790   -0.05094
 66 O    -0.00000    0.02040    0.00479
 67 Mo    0.00000   -0.00128    0.09692
 68 Mo    0.00000   -0.03715    0.35977
 69 O    -0.03520   -0.06841    0.45378
 70 O     0.03520   -0.06841    0.45378
 71 O    -0.00000    0.02729   -0.17604
 72 O    -0.00000    0.06875    0.01102
 73 N     0.00000   -0.08700   -0.05052
 74 O     0.00000   -0.02773    0.57861
 75 N    -0.00000    0.45959   -0.03065

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    2.284093   26.748343    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.237291   25.582319    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.853524   25.561910    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.822632   24.863909    ( 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  18:56:56  -2.20   +inf  -638.823130    4      1      
iter:   2  18:59:20  -2.87  -2.92  -639.150317    4      1      
iter:   3  19:01:44  -3.23  -2.30  -638.864591    4      1      
iter:   4  19:04:09  -3.62  -2.74  -638.803608    3      1      
iter:   5  19:06:33  -3.91  -3.38  -638.801101    3      1      
iter:   6  19:08:57  -3.95  -3.52  -638.801311    3      1      
iter:   7  19:11:21  -4.15  -3.61  -638.799564    3      1      
iter:   8  19:13:45  -4.51  -3.74  -638.799696    3      1      
iter:   9  19:16:09  -4.86  -4.14  -638.798921    2      1      
iter:  10  19:18:33  -5.06  -3.90  -638.801505    3      1      
iter:  11  19:20:57  -5.13  -3.66  -638.799570    3      1      
iter:  12  19:23:22  -5.65  -4.18  -638.799304    2      1      
iter:  13  19:25:46  -5.95  -4.19  -638.799584    2      1      
iter:  14  19:28:11  -6.17  -4.61  -638.799461    2      1      
iter:  15  19:30:36  -6.23  -4.40  -638.799778    2      1      
iter:  16  19:33:01  -6.32  -4.55  -638.799504    2      1      
iter:  17  19:35:25  -6.69  -4.60  -638.799659    2      1      
iter:  18  19:37:50  -6.99  -4.76  -638.799656    2      1      
iter:  19  19:40:14  -7.24  -4.73  -638.799547    2      1      
iter:  20  19:42:37  -7.39  -4.87  -638.799583    2      1      
iter:  21  19:45:00  -7.21  -5.15  -638.799524    2      1      
iter:  22  19:47:23  -7.33  -4.89  -638.799627    2      1      
iter:  23  19:49:46  -7.51  -5.02  -638.799580    2      1      

Converged after 23 iterations.

Dipole moment: (-59.246886, -45.419140, -0.480222) |e|*Ang

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

Kinetic:       +216.135697
Potential:     -425.369677
External:        +0.000000
XC:            -442.313915
Entropy (-ST):   -1.325782
Local:          +13.411206
--------------------------
Free energy:   -639.462471
Extrapolated:  -638.799580

Fermi level: -5.31829

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.18992    0.04820
  0   322     -5.15278    0.03565
  0   323     -5.13208    0.02988
  0   324     -5.09063    0.02069

  1   321     -5.42649    0.33195
  1   322     -5.41248    0.31978
  1   323     -5.39987    0.30815
  1   324     -5.33556    0.24136



Forces in eV/Ang:
  0 O    -0.00000    0.00895    0.78841
  1 Mo    0.00000   -0.02329   -3.07112
  2 Mo    0.00000   -0.00313    2.34911
  3 O     2.47119    0.00061   -0.42374
  4 O    -2.47119    0.00061   -0.42374
  5 O     0.00000   -0.01598    2.33374
  6 O    -0.00000    0.00216   -3.02040
  7 Mo    0.00000   -0.17116   -0.17882
  8 Mo   -0.00000    0.05715   -0.17435
  9 O     2.62209    0.01929   -0.24492
 10 O    -2.62209    0.01929   -0.24492
 11 O     0.00000   -0.02649    2.21451
 12 O    -0.00000    0.01668    0.02613
 13 Mo    0.00000   -0.10706   -0.01030
 14 Mo   -0.00000    0.01824    0.01371
 15 O     0.01657   -0.00302    0.00492
 16 O    -0.01657   -0.00302    0.00492
 17 O     0.00000   -0.11906    0.31304
 18 O     0.00000   -0.02255   -0.04811
 19 Mo    0.00000   -0.02961    0.21328
 20 Mo   -0.00000    0.26737   -0.85430
 21 O    -0.10948    0.14122    0.15927
 22 O     0.10948    0.14122    0.15927
 23 O     0.00000   -0.10879   -0.10229
 24 O     0.00000   -0.00224    0.78116
 25 Mo    0.00000   -0.00871   -3.10987
 26 Mo    0.00000   -0.00272    2.35877
 27 O     2.47539    0.00077   -0.42491
 28 O    -2.47539    0.00077   -0.42491
 29 O    -0.00000    0.00771    2.31865
 30 O     0.00000   -0.01897   -3.00127
 31 Mo   -0.00000    0.26238   -0.08818
 32 Mo    0.00000   -0.01536    0.01522
 33 O     2.61710   -0.02801   -0.26733
 34 O    -2.61710   -0.02801   -0.26733
 35 O    -0.00000    0.03776    2.20586
 36 O     0.00000   -0.03136    0.05579
 37 Mo   -0.00000    0.13764    0.04842
 38 Mo    0.00000   -0.01544    0.07346
 39 O     0.00027   -0.01838   -0.00384
 40 O    -0.00027   -0.01838   -0.00384
 41 O     0.00000   -0.13481    0.00874
 42 O    -0.00000    0.01688   -0.07485
 43 Mo   -0.00000    0.03806   -0.15226
 44 Mo    0.00000   -0.38994   -1.81071
 45 O     0.07679   -0.14383    0.25873
 46 O    -0.07679   -0.14383    0.25873
 47 O    -0.00000    0.05222   -0.06541
 48 O     0.00000   -0.00228    0.77490
 49 Mo   -0.00000    0.01723   -3.09520
 50 Mo   -0.00000    0.00477    2.34043
 51 O     2.47081   -0.00048   -0.42601
 52 O    -2.47081   -0.00048   -0.42601
 53 O    -0.00000    0.02328    2.33150
 54 O    -0.00000    0.00613   -2.99445
 55 Mo    0.00000   -0.03206    0.12672
 56 Mo    0.00000   -0.01516   -0.05890
 57 O     2.60108    0.02861   -0.27648
 58 O    -2.60108    0.02861   -0.27648
 59 O     0.00000   -0.06381    2.45737
 60 O     0.00000   -0.00544    0.04085
 61 Mo   -0.00000    0.09472   -0.01647
 62 Mo    0.00000   -0.01478   -0.02703
 63 O     0.00367    0.01148   -0.00194
 64 O    -0.00367    0.01148   -0.00194
 65 O    -0.00000    0.03727   -0.05280
 66 O    -0.00000    0.02061    0.00508
 67 Mo    0.00000   -0.00229    0.09696
 68 Mo    0.00000   -0.03547    0.36087
 69 O    -0.03702   -0.06933    0.45687
 70 O     0.03702   -0.06933    0.45687
 71 O    -0.00000    0.02760   -0.17646
 72 O    -0.00000    0.09381   -0.09071
 73 N     0.00000   -0.11558    0.02867
 74 O     0.00000   -0.04763    0.52659
 75 N    -0.00000    0.49448   -0.05785

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    2.316297   26.772068    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.245218   25.606406    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.845335   25.569783    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.818108   24.868560    ( 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  19:55:18  -2.19   +inf  -638.805645    3      1      
iter:   2  19:57:42  -2.96  -3.26  -638.850017    3      1      
iter:   3  20:00:07  -3.35  -2.70  -638.836461    3      1      
iter:   4  20:02:31  -3.68  -2.86  -638.801209    3      1      
iter:   5  20:04:55  -3.86  -3.27  -638.801966    3      1      
iter:   6  20:07:19  -3.97  -3.49  -638.799899    2      1      
iter:   7  20:09:43  -4.35  -3.92  -638.799576    2      1      
iter:   8  20:12:07  -4.51  -4.03  -638.799992    2      1      
iter:   9  20:14:31  -4.84  -3.91  -638.799216    2      1      
iter:  10  20:16:55  -5.03  -3.36  -638.799445    2      1      
iter:  11  20:19:19  -5.30  -4.11  -638.799144    2      1      
iter:  12  20:21:43  -5.55  -4.17  -638.799573    3      1      
iter:  13  20:24:07  -5.73  -4.12  -638.799263    2      1      
iter:  14  20:26:31  -6.02  -4.23  -638.799598    2      1      
iter:  15  20:28:55  -6.35  -4.65  -638.799304    2      1      
iter:  16  20:31:19  -6.39  -4.31  -638.799495    2      1      
iter:  17  20:33:43  -6.50  -4.85  -638.799568    2      1      
iter:  18  20:36:07  -6.75  -4.85  -638.799464    2      1      
iter:  19  20:38:31  -7.19  -4.82  -638.799479    2      1      
iter:  20  20:40:55  -7.17  -4.74  -638.799617    2      1      
iter:  21  20:43:18  -7.26  -4.76  -638.799459    2      1      
iter:  22  20:45:41  -7.83  -4.95  -638.799485    2      1      

Converged after 22 iterations.

Dipole moment: (-59.246923, -45.415806, -0.484859) |e|*Ang

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

Kinetic:       +216.003372
Potential:     -425.257216
External:        +0.000000
XC:            -442.293705
Entropy (-ST):   -1.326210
Local:          +13.411169
--------------------------
Free energy:   -639.462590
Extrapolated:  -638.799485

Fermi level: -5.32262

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.19442    0.04827
  0   322     -5.15732    0.03571
  0   323     -5.13645    0.02989
  0   324     -5.09370    0.02045

  1   321     -5.43090    0.33201
  1   322     -5.41695    0.31990
  1   323     -5.40435    0.30829
  1   324     -5.34004    0.24153



Forces in eV/Ang:
  0 O    -0.00000    0.00894    0.78855
  1 Mo    0.00000   -0.02337   -3.07174
  2 Mo    0.00000   -0.00314    2.34855
  3 O     2.47135    0.00061   -0.42395
  4 O    -2.47135    0.00061   -0.42395
  5 O     0.00000   -0.01602    2.33397
  6 O    -0.00000    0.00217   -3.02075
  7 Mo    0.00000   -0.17116   -0.17850
  8 Mo   -0.00000    0.05725   -0.17455
  9 O     2.62240    0.01927   -0.24461
 10 O    -2.62240    0.01927   -0.24461
 11 O     0.00000   -0.02654    2.21484
 12 O    -0.00000    0.01698    0.02704
 13 Mo    0.00000   -0.10704   -0.00821
 14 Mo   -0.00000    0.01833    0.01419
 15 O     0.01660   -0.00300    0.00527
 16 O    -0.01660   -0.00300    0.00527
 17 O     0.00000   -0.11859    0.31637
 18 O     0.00000   -0.02249   -0.04802
 19 Mo    0.00000   -0.02865    0.21508
 20 Mo   -0.00000    0.26282   -0.88014
 21 O    -0.11014    0.14189    0.16020
 22 O     0.11014    0.14189    0.16020
 23 O     0.00000   -0.10956   -0.10441
 24 O     0.00000   -0.00225    0.78121
 25 Mo    0.00000   -0.00861   -3.11050
 26 Mo    0.00000   -0.00272    2.35826
 27 O     2.47558    0.00078   -0.42512
 28 O    -2.47558    0.00078   -0.42512
 29 O    -0.00000    0.00769    2.31890
 30 O     0.00000   -0.01896   -3.00168
 31 Mo   -0.00000    0.26232   -0.08774
 32 Mo    0.00000   -0.01548    0.01524
 33 O     2.61749   -0.02801   -0.26708
 34 O    -2.61749   -0.02801   -0.26708
 35 O    -0.00000    0.03774    2.20598
 36 O     0.00000   -0.03135    0.05642
 37 Mo   -0.00000    0.13723    0.04851
 38 Mo    0.00000   -0.01541    0.07459
 39 O     0.00041   -0.01850   -0.00338
 40 O    -0.00041   -0.01850   -0.00338
 41 O     0.00000   -0.13471    0.01815
 42 O    -0.00000    0.01660   -0.07577
 43 Mo   -0.00000    0.03797   -0.15215
 44 Mo    0.00000   -0.42198   -1.73744
 45 O     0.07571   -0.14456    0.26379
 46 O    -0.07571   -0.14456    0.26379
 47 O    -0.00000    0.05248   -0.06566
 48 O     0.00000   -0.00227    0.77498
 49 Mo   -0.00000    0.01723   -3.09582
 50 Mo   -0.00000    0.00478    2.33986
 51 O     2.47101   -0.00048   -0.42621
 52 O    -2.47101   -0.00048   -0.42621
 53 O    -0.00000    0.02332    2.33171
 54 O    -0.00000    0.00610   -2.99474
 55 Mo    0.00000   -0.03200    0.12710
 56 Mo    0.00000   -0.01511   -0.05924
 57 O     2.60145    0.02863   -0.27621
 58 O    -2.60145    0.02863   -0.27621
 59 O     0.00000   -0.06379    2.45767
 60 O     0.00000   -0.00587    0.04200
 61 Mo   -0.00000    0.09644   -0.01638
 62 Mo    0.00000   -0.01477   -0.02656
 63 O     0.00386    0.01150   -0.00149
 64 O    -0.00386    0.01150   -0.00149
 65 O    -0.00000    0.03612   -0.05372
 66 O    -0.00000    0.02084    0.00554
 67 Mo    0.00000   -0.00283    0.09569
 68 Mo    0.00000   -0.03308    0.35899
 69 O    -0.04009   -0.07036    0.46068
 70 O     0.04009   -0.07036    0.46068
 71 O    -0.00000    0.02796   -0.17681
 72 O    -0.00000    0.07866   -0.13640
 73 N     0.00000   -0.16449    0.12936
 74 O    -0.00000    0.01372    0.54230
 75 N    -0.00000    0.47247   -0.13499

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    2.349486   26.794395    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.251725   25.630566    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.833357   25.582500    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.811657   24.872724    ( 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  20:51:12  -2.16   +inf  -638.853577    4      1      
iter:   2  20:53:36  -2.66  -2.75  -640.110020    3      1      
iter:   3  20:56:00  -3.08  -2.01  -638.834117    4      1      
iter:   4  20:58:24  -3.47  -2.87  -638.804212    3      1      
iter:   5  21:00:49  -3.82  -3.42  -638.802289    3      1      
iter:   6  21:03:13  -3.94  -3.67  -638.802375    3      1      
iter:   7  21:05:38  -4.06  -3.69  -638.800845    3      1      
iter:   8  21:08:02  -4.40  -3.45  -638.801578    3      1      
iter:   9  21:10:26  -4.77  -3.78  -638.801487    3      1      
iter:  10  21:12:51  -4.94  -3.92  -638.800203    3      1      
iter:  11  21:15:14  -5.08  -3.80  -638.800890    3      1      
iter:  12  21:17:39  -5.24  -4.10  -638.801248    2      1      
iter:  13  21:20:03  -5.66  -4.01  -638.800316    2      1      
iter:  14  21:22:27  -6.09  -4.00  -638.800689    2      1      
iter:  15  21:24:52  -6.31  -4.43  -638.800896    2      1      
iter:  16  21:27:16  -6.29  -4.66  -638.800684    2      1      
iter:  17  21:29:40  -6.34  -4.53  -638.800965    2      1      
iter:  18  21:32:05  -6.55  -4.66  -638.800959    2      1      
iter:  19  21:34:28  -7.01  -4.47  -638.800786    2      1      
iter:  20  21:36:51  -7.18  -4.76  -638.800823    2      1      
iter:  21  21:39:15  -7.22  -5.04  -638.800834    2      1      
iter:  22  21:41:38  -7.45  -5.27  -638.800786    2      1      

Converged after 22 iterations.

Dipole moment: (-59.247013, -45.414624, -0.490137) |e|*Ang

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

Kinetic:       +215.813855
Potential:     -425.099802
External:        +0.000000
XC:            -442.260428
Entropy (-ST):   -1.326962
Local:          +13.409069
--------------------------
Free energy:   -639.464267
Extrapolated:  -638.800786

Fermi level: -5.32752

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.19949    0.04833
  0   322     -5.16277    0.03588
  0   323     -5.14134    0.02989
  0   324     -5.09690    0.02014

  1   321     -5.43572    0.33194
  1   322     -5.42188    0.31992
  1   323     -5.40946    0.30849
  1   324     -5.34509    0.24169



Forces in eV/Ang:
  0 O    -0.00000    0.00893    0.78868
  1 Mo    0.00000   -0.02344   -3.07177
  2 Mo    0.00000   -0.00315    2.34887
  3 O     2.47166    0.00060   -0.42384
  4 O    -2.47166    0.00060   -0.42384
  5 O     0.00000   -0.01605    2.33415
  6 O    -0.00000    0.00220   -3.02056
  7 Mo    0.00000   -0.17117   -0.17803
  8 Mo   -0.00000    0.05732   -0.17472
  9 O     2.62240    0.01925   -0.24448
 10 O    -2.62240    0.01925   -0.24448
 11 O     0.00000   -0.02657    2.21508
 12 O    -0.00000    0.01722    0.02785
 13 Mo    0.00000   -0.10681   -0.00628
 14 Mo   -0.00000    0.01844    0.01407
 15 O     0.01656   -0.00304    0.00525
 16 O    -0.01656   -0.00304    0.00525
 17 O     0.00000   -0.11805    0.31904
 18 O     0.00000   -0.02246   -0.04802
 19 Mo    0.00000   -0.02764    0.21743
 20 Mo   -0.00000    0.25694   -0.90697
 21 O    -0.11087    0.14268    0.16128
 22 O     0.11087    0.14268    0.16128
 23 O     0.00000   -0.11092   -0.10508
 24 O     0.00000   -0.00225    0.78127
 25 Mo    0.00000   -0.00851   -3.11054
 26 Mo    0.00000   -0.00272    2.35860
 27 O     2.47591    0.00079   -0.42500
 28 O    -2.47591    0.00079   -0.42500
 29 O    -0.00000    0.00767    2.31911
 30 O     0.00000   -0.01898   -3.00156
 31 Mo   -0.00000    0.26229   -0.08714
 32 Mo    0.00000   -0.01559    0.01531
 33 O     2.61756   -0.02800   -0.26699
 34 O    -2.61756   -0.02800   -0.26699
 35 O    -0.00000    0.03772    2.20599
 36 O     0.00000   -0.03134    0.05694
 37 Mo   -0.00000    0.13692    0.04839
 38 Mo    0.00000   -0.01540    0.07536
 39 O     0.00044   -0.01858   -0.00332
 40 O    -0.00044   -0.01858   -0.00332
 41 O     0.00000   -0.13330    0.02566
 42 O    -0.00000    0.01626   -0.07685
 43 Mo   -0.00000    0.03822   -0.15235
 44 Mo    0.00000   -0.45898   -1.65326
 45 O     0.07539   -0.14590    0.26938
 46 O    -0.07539   -0.14590    0.26938
 47 O    -0.00000    0.05288   -0.06670
 48 O     0.00000   -0.00227    0.77505
 49 Mo   -0.00000    0.01722   -3.09586
 50 Mo   -0.00000    0.00480    2.34016
 51 O     2.47133   -0.00049   -0.42609
 52 O    -2.47133   -0.00049   -0.42609
 53 O    -0.00000    0.02334    2.33188
 54 O    -0.00000    0.00610   -2.99453
 55 Mo    0.00000   -0.03195    0.12767
 56 Mo    0.00000   -0.01506   -0.05954
 57 O     2.60152    0.02865   -0.27611
 58 O    -2.60152    0.02865   -0.27611
 59 O     0.00000   -0.06379    2.45794
 60 O     0.00000   -0.00611    0.04294
 61 Mo   -0.00000    0.09733   -0.01651
 62 Mo    0.00000   -0.01480   -0.02667
 63 O     0.00383    0.01155   -0.00145
 64 O    -0.00383    0.01155   -0.00145
 65 O    -0.00000    0.03491   -0.05505
 66 O    -0.00000    0.02116    0.00568
 67 Mo    0.00000   -0.00499    0.09546
 68 Mo    0.00000   -0.02984    0.35881
 69 O    -0.04297   -0.07067    0.46637
 70 O     0.04297   -0.07067    0.46637
 71 O    -0.00000    0.02912   -0.17661
 72 O    -0.00000    0.04923   -0.17206
 73 N     0.00000   -0.22059    0.09609
 74 O    -0.00000    0.04869    0.45215
 75 N    -0.00000    0.57789   -0.18167

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    2.381155   26.810878    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.254935   25.649244    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.821793   25.595194    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.808520   24.872547    ( 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  21:47:09  -2.25   +inf  -638.880176    4      1      
iter:   2  21:49:33  -2.58  -2.66  -640.956062    3      1      
iter:   3  21:51:58  -3.00  -1.90  -638.828578    4      1      
iter:   4  21:54:23  -3.38  -2.91  -638.804763    3      1      
iter:   5  21:56:48  -3.81  -3.38  -638.804444    3      1      
iter:   6  21:59:13  -4.01  -3.66  -638.803093    3      1      
iter:   7  22:01:37  -4.18  -3.82  -638.802058    3      1      
iter:   8  22:04:02  -4.33  -3.62  -638.815629    3      1      
iter:   9  22:06:25  -4.59  -3.11  -638.803016    3      1      
iter:  10  22:08:50  -4.85  -3.84  -638.801913    3      1      
iter:  11  22:11:13  -5.18  -3.70  -638.802300    3      1      
iter:  12  22:13:37  -5.30  -4.03  -638.803327    2      1      
iter:  13  22:16:02  -5.38  -3.86  -638.802134    2      1      
iter:  14  22:18:27  -5.88  -4.33  -638.802442    2      1      
iter:  15  22:20:52  -6.29  -4.59  -638.802431    2      1      
iter:  16  22:23:16  -6.37  -4.71  -638.802520    2      1      
iter:  17  22:25:40  -6.52  -4.74  -638.802562    2      1      
iter:  18  22:28:05  -6.80  -4.36  -638.802455    2      1      
iter:  19  22:30:30  -7.24  -4.92  -638.802533    2      1      
iter:  20  22:32:54  -7.16  -4.85  -638.802394    2      1      
iter:  21  22:35:17  -7.48  -4.90  -638.802484    2      1      

Converged after 21 iterations.

Dipole moment: (-59.247138, -45.416587, -0.492546) |e|*Ang

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

Kinetic:       +215.713523
Potential:     -425.033857
External:        +0.000000
XC:            -442.228242
Entropy (-ST):   -1.327806
Local:          +13.409995
--------------------------
Free energy:   -639.466387
Extrapolated:  -638.802484

Fermi level: -5.33017

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.20181    0.04821
  0   322     -5.16616    0.03610
  0   323     -5.14383    0.02985
  0   324     -5.09758    0.01978

  1   321     -5.43829    0.33188
  1   322     -5.42434    0.31975
  1   323     -5.41281    0.30915
  1   324     -5.34748    0.24141



Forces in eV/Ang:
  0 O    -0.00000    0.00896    0.78923
  1 Mo    0.00000   -0.02350   -3.07257
  2 Mo    0.00000   -0.00315    2.34803
  3 O     2.47108    0.00061   -0.42417
  4 O    -2.47108    0.00061   -0.42417
  5 O     0.00000   -0.01602    2.33349
  6 O    -0.00000    0.00222   -3.02095
  7 Mo    0.00000   -0.17122   -0.17831
  8 Mo   -0.00000    0.05724   -0.17523
  9 O     2.62223    0.01925   -0.24475
 10 O    -2.62223    0.01925   -0.24475
 11 O     0.00000   -0.02656    2.21505
 12 O    -0.00000    0.01690    0.02774
 13 Mo    0.00000   -0.10666   -0.00501
 14 Mo   -0.00000    0.01857    0.01369
 15 O     0.01701   -0.00298    0.00526
 16 O    -0.01701   -0.00298    0.00526
 17 O     0.00000   -0.11636    0.32128
 18 O     0.00000   -0.02265   -0.04756
 19 Mo    0.00000   -0.02717    0.21855
 20 Mo   -0.00000    0.24910   -0.93511
 21 O    -0.11107    0.14355    0.16234
 22 O     0.11107    0.14355    0.16234
 23 O     0.00000   -0.11301   -0.10438
 24 O     0.00000   -0.00225    0.78174
 25 Mo    0.00000   -0.00840   -3.11132
 26 Mo    0.00000   -0.00273    2.35776
 27 O     2.47534    0.00081   -0.42533
 28 O    -2.47534    0.00081   -0.42533
 29 O    -0.00000    0.00764    2.31842
 30 O     0.00000   -0.01894   -3.00199
 31 Mo   -0.00000    0.26232   -0.08727
 32 Mo    0.00000   -0.01563    0.01518
 33 O     2.61738   -0.02797   -0.26732
 34 O    -2.61738   -0.02797   -0.26732
 35 O    -0.00000    0.03774    2.20578
 36 O     0.00000   -0.03120    0.05656
 37 Mo   -0.00000    0.13830    0.04823
 38 Mo    0.00000   -0.01558    0.07580
 39 O     0.00069   -0.01870   -0.00317
 40 O    -0.00069   -0.01870   -0.00317
 41 O     0.00000   -0.12912    0.02138
 42 O    -0.00000    0.01581   -0.07724
 43 Mo   -0.00000    0.03856   -0.15529
 44 Mo    0.00000   -0.48723   -1.64060
 45 O     0.07540   -0.15058    0.27509
 46 O    -0.07540   -0.15058    0.27509
 47 O    -0.00000    0.05302   -0.06852
 48 O     0.00000   -0.00228    0.77556
 49 Mo   -0.00000    0.01717   -3.09667
 50 Mo   -0.00000    0.00480    2.33930
 51 O     2.47076   -0.00052   -0.42641
 52 O    -2.47076   -0.00052   -0.42641
 53 O    -0.00000    0.02333    2.33124
 54 O    -0.00000    0.00604   -2.99488
 55 Mo    0.00000   -0.03193    0.12749
 56 Mo    0.00000   -0.01491   -0.06006
 57 O     2.60141    0.02865   -0.27641
 58 O    -2.60141    0.02865   -0.27641
 59 O     0.00000   -0.06382    2.45798
 60 O     0.00000   -0.00537    0.04294
 61 Mo   -0.00000    0.09401   -0.01604
 62 Mo    0.00000   -0.01490   -0.02697
 63 O     0.00414    0.01166   -0.00136
 64 O    -0.00414    0.01166   -0.00136
 65 O    -0.00000    0.03409   -0.05624
 66 O    -0.00000    0.02183    0.00576
 67 Mo    0.00000   -0.00775    0.09471
 68 Mo    0.00000   -0.02787    0.35956
 69 O    -0.04347   -0.06813    0.47308
 70 O     0.04347   -0.06813    0.47308
 71 O    -0.00000    0.03126   -0.17658
 72 O     0.00000   -0.01052   -0.23505
 73 N     0.00000   -0.20906    0.13623
 74 O     0.00000   -0.01224    0.36896
 75 N    -0.00000    0.68734   -0.12734

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    2.406553   26.822039    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.259759   25.664025    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.815141   25.604564    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.809889   24.872495    ( 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  22:41:11  -2.48   +inf  -638.801503    3      1      
iter:   2  22:43:36  -3.23  -3.48  -638.811201    3      1      
iter:   3  22:46:01  -3.63  -3.26  -638.804447    3      1      
iter:   4  22:48:25  -3.96  -3.33  -638.805796    3      1      
iter:   5  22:50:49  -4.00  -3.51  -638.803443    3      1      
iter:   6  22:53:14  -4.26  -3.75  -638.804362    2      1      
iter:   7  22:55:38  -4.64  -3.92  -638.803243    2      1      
iter:   8  22:58:02  -4.93  -3.94  -638.804795    3      1      
iter:   9  23:00:26  -5.17  -3.88  -638.803960    3      1      
iter:  10  23:02:50  -5.47  -4.01  -638.803801    3      1      
iter:  11  23:05:14  -5.88  -4.59  -638.803864    2      1      
iter:  12  23:07:38  -6.17  -4.52  -638.803839    2      1      
iter:  13  23:10:02  -6.40  -4.85  -638.803885    2      1      
iter:  14  23:12:26  -6.58  -4.83  -638.803605    2      1      
iter:  15  23:14:51  -6.79  -4.50  -638.803879    2      1      
iter:  16  23:17:15  -7.23  -4.92  -638.803778    2      1      
iter:  17  23:19:38  -7.36  -5.07  -638.803781    2      1      
iter:  18  23:22:02  -7.42  -5.01  -638.803855    2      1      

Converged after 18 iterations.

Dipole moment: (-59.247211, -45.420748, -0.487497) |e|*Ang

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

Kinetic:       +215.988121
Potential:     -425.265469
External:        +0.000000
XC:            -442.273530
Entropy (-ST):   -1.328731
Local:          +13.411389
--------------------------
Free energy:   -639.468220
Extrapolated:  -638.803855

Fermi level: -5.32533

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.19671    0.04811
  0   322     -5.16216    0.03636
  0   323     -5.13883    0.02981
  0   324     -5.09058    0.01939

  1   321     -5.43327    0.33172
  1   322     -5.41929    0.31957
  1   323     -5.40858    0.30973
  1   324     -5.34249    0.24125



Forces in eV/Ang:
  0 O    -0.00000    0.00896    0.78957
  1 Mo    0.00000   -0.02352   -3.07164
  2 Mo    0.00000   -0.00316    2.34866
  3 O     2.47057    0.00060   -0.42386
  4 O    -2.47057    0.00060   -0.42386
  5 O     0.00000   -0.01600    2.33317
  6 O    -0.00000    0.00222   -3.02122
  7 Mo    0.00000   -0.17123   -0.17942
  8 Mo   -0.00000    0.05702   -0.17588
  9 O     2.62196    0.01927   -0.24498
 10 O    -2.62196    0.01927   -0.24498
 11 O     0.00000   -0.02662    2.21454
 12 O    -0.00000    0.01642    0.02719
 13 Mo    0.00000   -0.10689   -0.00501
 14 Mo   -0.00000    0.01868    0.01257
 15 O     0.01718   -0.00285    0.00481
 16 O    -0.01718   -0.00285    0.00481
 17 O     0.00000   -0.11454    0.32231
 18 O     0.00000   -0.02266   -0.04760
 19 Mo    0.00000   -0.02653    0.21703
 20 Mo   -0.00000    0.24306   -0.95773
 21 O    -0.11114    0.14450    0.16241
 22 O     0.11114    0.14450    0.16241
 23 O     0.00000   -0.11465   -0.10140
 24 O     0.00000   -0.00225    0.78202
 25 Mo    0.00000   -0.00830   -3.11034
 26 Mo    0.00000   -0.00274    2.35837
 27 O     2.47484    0.00083   -0.42502
 28 O    -2.47484    0.00083   -0.42502
 29 O    -0.00000    0.00761    2.31803
 30 O     0.00000   -0.01893   -3.00224
 31 Mo   -0.00000    0.26233   -0.08826
 32 Mo    0.00000   -0.01561    0.01492
 33 O     2.61704   -0.02798   -0.26757
 34 O    -2.61704   -0.02798   -0.26757
 35 O    -0.00000    0.03775    2.20495
 36 O     0.00000   -0.03109    0.05571
 37 Mo   -0.00000    0.13982    0.04721
 38 Mo    0.00000   -0.01578    0.07586
 39 O     0.00060   -0.01896   -0.00350
 40 O    -0.00060   -0.01896   -0.00350
 41 O     0.00000   -0.12383    0.01304
 42 O    -0.00000    0.01562   -0.07790
 43 Mo   -0.00000    0.03959   -0.16078
 44 Mo    0.00000   -0.51245   -1.65134
 45 O     0.07566   -0.15452    0.28196
 46 O    -0.07566   -0.15452    0.28196
 47 O    -0.00000    0.05187   -0.06815
 48 O     0.00000   -0.00228    0.77588
 49 Mo   -0.00000    0.01710   -3.09576
 50 Mo   -0.00000    0.00481    2.33995
 51 O     2.47026   -0.00052   -0.42610
 52 O    -2.47026   -0.00052   -0.42610
 53 O    -0.00000    0.02332    2.33091
 54 O    -0.00000    0.00606   -2.99514
 55 Mo    0.00000   -0.03192    0.12640
 56 Mo    0.00000   -0.01469   -0.06060
 57 O     2.60120    0.02867   -0.27665
 58 O    -2.60120    0.02867   -0.27665
 59 O     0.00000   -0.06378    2.45747
 60 O     0.00000   -0.00424    0.04213
 61 Mo   -0.00000    0.08953   -0.01576
 62 Mo    0.00000   -0.01493   -0.02728
 63 O     0.00404    0.01186   -0.00186
 64 O    -0.00404    0.01186   -0.00186
 65 O    -0.00000    0.03393   -0.05752
 66 O    -0.00000    0.02238    0.00490
 67 Mo    0.00000   -0.01076    0.09009
 68 Mo    0.00000   -0.02709    0.35838
 69 O    -0.04234   -0.06592    0.47878
 70 O     0.04234   -0.06592    0.47878
 71 O    -0.00000    0.03400   -0.17532
 72 O    -0.00000    0.04645   -0.21577
 73 N     0.00000   -0.25542    0.03732
 74 O     0.00000   -0.00273    0.36793
 75 N    -0.00000    0.72067   -0.10976

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    2.434937   26.828580    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.260475   25.673683    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.811079   25.610455    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.818619   24.865937    ( 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  23:38:22  -2.41   +inf  -638.854485    2      1      
iter:   2  23:40:46  -2.69  -2.70  -640.589783    3      1      
iter:   3  23:43:10  -3.08  -1.98  -638.821121    3      1      
iter:   4  23:45:34  -3.51  -3.15  -638.809958    3      1      
iter:   5  23:47:58  -3.87  -3.43  -638.810675    3      1      
iter:   6  23:50:22  -4.17  -3.70  -638.810903    2      1      
iter:   7  23:52:46  -4.38  -3.85  -638.810488    3      1      
iter:   8  23:55:10  -4.59  -3.95  -638.810629    2      1      
iter:   9  23:57:34  -4.74  -4.12  -638.810814    2      1      
iter:  10  23:59:58  -5.05  -4.26  -638.810154    2      1      
iter:  11  00:02:22  -5.42  -4.06  -638.810796    2      1      
iter:  12  00:04:46  -5.77  -4.26  -638.810550    2      1      
iter:  13  00:07:10  -5.94  -4.46  -638.810580    2      1      
iter:  14  00:09:33  -6.11  -4.37  -638.810471    2      1      
iter:  15  00:11:57  -6.44  -4.51  -638.810714    2      1      
iter:  16  00:14:21  -6.46  -4.43  -638.810239    2      1      
iter:  17  00:16:45  -6.82  -4.33  -638.810619    2      1      
iter:  18  00:19:08  -6.84  -4.76  -638.810686    2      1      
iter:  19  00:21:32  -7.08  -4.67  -638.810548    2      1      
iter:  20  00:23:56  -7.56  -4.92  -638.810536    2      1      

Converged after 20 iterations.

Dipole moment: (-59.247311, -45.427843, -0.478092) |e|*Ang

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

Kinetic:       +216.437334
Potential:     -425.665490
External:        +0.000000
XC:            -442.327074
Entropy (-ST):   -1.330223
Local:          +13.409806
--------------------------
Free energy:   -639.475647
Extrapolated:  -638.810536

Fermi level: -5.31603

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.18776    0.04824
  0   322     -5.15272    0.03631
  0   323     -5.12942    0.02978
  0   324     -5.07857    0.01892

  1   321     -5.42385    0.33162
  1   322     -5.41011    0.31967
  1   323     -5.39972    0.31013
  1   324     -5.33348    0.24156



Forces in eV/Ang:
  0 O    -0.00000    0.00897    0.78929
  1 Mo    0.00000   -0.02357   -3.07153
  2 Mo    0.00000   -0.00320    2.34928
  3 O     2.47116    0.00063   -0.42386
  4 O    -2.47116    0.00063   -0.42386
  5 O     0.00000   -0.01600    2.33319
  6 O    -0.00000    0.00222   -3.02087
  7 Mo    0.00000   -0.17113   -0.17928
  8 Mo   -0.00000    0.05654   -0.17475
  9 O     2.62217    0.01929   -0.24482
 10 O    -2.62217    0.01929   -0.24482
 11 O     0.00000   -0.02667    2.21436
 12 O    -0.00000    0.01504    0.02598
 13 Mo    0.00000   -0.10744   -0.00393
 14 Mo   -0.00000    0.01882    0.01222
 15 O     0.01753   -0.00282    0.00471
 16 O    -0.01753   -0.00282    0.00471
 17 O     0.00000   -0.11050    0.32372
 18 O     0.00000   -0.02268   -0.04687
 19 Mo    0.00000   -0.02647    0.21651
 20 Mo   -0.00000    0.23411   -0.98163
 21 O    -0.11163    0.14507    0.16437
 22 O     0.11163    0.14507    0.16437
 23 O     0.00000   -0.11671   -0.09700
 24 O     0.00000   -0.00224    0.78165
 25 Mo    0.00000   -0.00816   -3.11018
 26 Mo    0.00000   -0.00273    2.35898
 27 O     2.47543    0.00084   -0.42502
 28 O    -2.47543    0.00084   -0.42502
 29 O    -0.00000    0.00758    2.31779
 30 O     0.00000   -0.01896   -3.00180
 31 Mo   -0.00000    0.26228   -0.08782
 32 Mo    0.00000   -0.01554    0.01659
 33 O     2.61706   -0.02798   -0.26751
 34 O    -2.61706   -0.02798   -0.26751
 35 O    -0.00000    0.03775    2.20443
 36 O     0.00000   -0.03076    0.05364
 37 Mo   -0.00000    0.14485    0.04874
 38 Mo    0.00000   -0.01619    0.07766
 39 O     0.00032   -0.01934   -0.00375
 40 O    -0.00032   -0.01934   -0.00375
 41 O     0.00000   -0.11500   -0.01296
 42 O    -0.00000    0.01472   -0.07818
 43 Mo   -0.00000    0.04003   -0.16766
 44 Mo    0.00000   -0.52573   -1.76613
 45 O     0.07329   -0.16378    0.29114
 46 O    -0.07329   -0.16378    0.29114
 47 O    -0.00000    0.05041   -0.06822
 48 O     0.00000   -0.00226    0.77558
 49 Mo   -0.00000    0.01697   -3.09567
 50 Mo   -0.00000    0.00481    2.34056
 51 O     2.47084   -0.00053   -0.42608
 52 O    -2.47084   -0.00053   -0.42608
 53 O    -0.00000    0.02334    2.33102
 54 O    -0.00000    0.00610   -2.99476
 55 Mo    0.00000   -0.03196    0.12656
 56 Mo    0.00000   -0.01419   -0.05938
 57 O     2.60142    0.02869   -0.27653
 58 O    -2.60142    0.02869   -0.27653
 59 O     0.00000   -0.06373    2.45743
 60 O     0.00000   -0.00167    0.04056
 61 Mo   -0.00000    0.07741   -0.01172
 62 Mo    0.00000   -0.01495   -0.02598
 63 O     0.00357    0.01250   -0.00263
 64 O    -0.00357    0.01250   -0.00263
 65 O    -0.00000    0.03404   -0.05790
 66 O    -0.00000    0.02368    0.00328
 67 Mo    0.00000   -0.01250    0.08676
 68 Mo    0.00000   -0.02782    0.35834
 69 O    -0.04022   -0.05952    0.48632
 70 O     0.04022   -0.05952    0.48632
 71 O    -0.00000    0.03750   -0.17295
 72 O     0.00000   -0.08041   -0.36948
 73 N     0.00000   -0.19816    0.26155
 74 O    -0.00000    0.07283    0.42915
 75 N    -0.00000    0.69158   -0.02539

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    2.438678   26.825017    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.259442   25.674177    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.819085   25.607282    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.829820   24.859993    ( 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  00:31:36  -3.16   +inf  -638.863077    3      1      
iter:   2  00:34:00  -3.02  -2.79  -639.948847    3      1      
iter:   3  00:36:24  -3.36  -2.08  -638.823682    3      1      
iter:   4  00:38:48  -3.92  -3.12  -638.826565    3      1      
iter:   5  00:41:12  -4.34  -3.31  -638.819139    3      1      
iter:   6  00:43:36  -4.47  -3.58  -638.819506    3      1      
iter:   7  00:46:00  -4.61  -3.69  -638.818095    3      1      
iter:   8  00:48:25  -4.87  -4.07  -638.818274    2      1      
iter:   9  00:50:49  -5.06  -4.18  -638.818125    2      1      
iter:  10  00:53:13  -5.12  -4.02  -638.817880    3      1      
iter:  11  00:55:37  -5.49  -4.10  -638.818403    3      1      
iter:  12  00:58:01  -5.87  -4.30  -638.817973    2      1      
iter:  13  01:00:25  -6.13  -4.46  -638.818165    2      1      
iter:  14  01:02:49  -6.23  -4.50  -638.818085    2      1      
iter:  15  01:05:12  -6.54  -4.74  -638.818174    2      1      
iter:  16  01:07:36  -6.75  -4.73  -638.818140    2      1      
iter:  17  01:09:59  -6.93  -5.00  -638.818072    2      1      
iter:  18  01:12:22  -7.22  -5.06  -638.818151    2      1      
iter:  19  01:14:44  -7.38  -5.13  -638.818096    2      1      
iter:  20  01:17:07  -7.65  -5.40  -638.818118    2      1      

Converged after 20 iterations.

Dipole moment: (-59.247331, -45.441109, -0.457537) |e|*Ang

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

Kinetic:       +217.137065
Potential:     -426.265904
External:        +0.000000
XC:            -442.433752
Entropy (-ST):   -1.330770
Local:          +13.409857
--------------------------
Free energy:   -639.483503
Extrapolated:  -638.818118

Fermi level: -5.29640

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.16809    0.04823
  0   322     -5.13271    0.03620
  0   323     -5.10973    0.02976
  0   324     -5.05762    0.01869

  1   321     -5.40418    0.33159
  1   322     -5.39045    0.31964
  1   323     -5.38046    0.31048
  1   324     -5.31387    0.24158



Forces in eV/Ang:
  0 O    -0.00000    0.00897    0.78821
  1 Mo    0.00000   -0.02358   -3.07099
  2 Mo    0.00000   -0.00321    2.34882
  3 O     2.47129    0.00064   -0.42393
  4 O    -2.47129    0.00064   -0.42393
  5 O     0.00000   -0.01598    2.33306
  6 O    -0.00000    0.00222   -3.02067
  7 Mo    0.00000   -0.17110   -0.17921
  8 Mo   -0.00000    0.05612   -0.17391
  9 O     2.62225    0.01932   -0.24470
 10 O    -2.62225    0.01932   -0.24470
 11 O     0.00000   -0.02668    2.21448
 12 O    -0.00000    0.01417    0.02534
 13 Mo    0.00000   -0.10842   -0.00369
 14 Mo   -0.00000    0.01887    0.01215
 15 O     0.01785   -0.00276    0.00518
 16 O    -0.01785   -0.00276    0.00518
 17 O     0.00000   -0.10732    0.32436
 18 O     0.00000   -0.02272   -0.04590
 19 Mo    0.00000   -0.02687    0.21341
 20 Mo   -0.00000    0.22768   -0.99543
 21 O    -0.11131    0.14523    0.16581
 22 O     0.11131    0.14523    0.16581
 23 O     0.00000   -0.11789   -0.08922
 24 O     0.00000   -0.00222    0.78053
 25 Mo    0.00000   -0.00807   -3.10958
 26 Mo    0.00000   -0.00272    2.35850
 27 O     2.47554    0.00084   -0.42510
 28 O    -2.47554    0.00084   -0.42510
 29 O    -0.00000    0.00758    2.31744
 30 O     0.00000   -0.01895   -3.00153
 31 Mo   -0.00000    0.26230   -0.08758
 32 Mo    0.00000   -0.01539    0.01768
 33 O     2.61698   -0.02801   -0.26742
 34 O    -2.61698   -0.02801   -0.26742
 35 O    -0.00000    0.03779    2.20458
 36 O     0.00000   -0.03060    0.05232
 37 Mo   -0.00000    0.14829    0.04947
 38 Mo    0.00000   -0.01639    0.07836
 39 O     0.00008   -0.01958   -0.00331
 40 O    -0.00008   -0.01958   -0.00331
 41 O     0.00000   -0.10924   -0.03240
 42 O    -0.00000    0.01429   -0.07703
 43 Mo   -0.00000    0.04081   -0.17450
 44 Mo    0.00000   -0.51905   -1.88220
 45 O     0.07132   -0.16972    0.29463
 46 O    -0.07132   -0.16972    0.29463
 47 O    -0.00000    0.04834   -0.06587
 48 O     0.00000   -0.00225    0.77451
 49 Mo   -0.00000    0.01686   -3.09513
 50 Mo   -0.00000    0.00478    2.34013
 51 O     2.47094   -0.00053   -0.42616
 52 O    -2.47094   -0.00053   -0.42616
 53 O    -0.00000    0.02333    2.33094
 54 O    -0.00000    0.00610   -2.99459
 55 Mo    0.00000   -0.03200    0.12667
 56 Mo    0.00000   -0.01386   -0.05833
 57 O     2.60148    0.02872   -0.27642
 58 O    -2.60148    0.02872   -0.27642
 59 O     0.00000   -0.06373    2.45763
 60 O     0.00000    0.00026    0.03941
 61 Mo   -0.00000    0.06837   -0.00875
 62 Mo    0.00000   -0.01514   -0.02499
 63 O     0.00325    0.01292   -0.00266
 64 O    -0.00325    0.01292   -0.00266
 65 O    -0.00000    0.03539   -0.05749
 66 O    -0.00000    0.02457    0.00228
 67 Mo    0.00000   -0.01303    0.08273
 68 Mo    0.00000   -0.03101    0.35925
 69 O    -0.03638   -0.05463    0.48755
 70 O     0.03638   -0.05463    0.48755
 71 O    -0.00000    0.04022   -0.16997
 72 O     0.00000   -0.06489   -0.19707
 73 N     0.00000   -0.19639    0.10246
 74 O    -0.00000    0.07073    0.49717
 75 N    -0.00000    0.68186    0.02451

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    2.433386   26.809035    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.254366   25.663752    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.838916   25.592862    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.853732   24.848353    ( 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  01:22:38  -2.37   +inf  -639.118356    4      1      
iter:   2  01:25:02  -2.19  -2.38  -646.076665    3      1      
iter:   3  01:27:27  -2.59  -1.67  -638.875513    4      1      
iter:   4  01:29:51  -3.35  -2.75  -638.863865    3      1      
iter:   5  01:32:15  -3.67  -2.93  -638.847635    3      1      
iter:   6  01:34:39  -3.93  -2.95  -638.830011    3      1      
iter:   7  01:37:03  -3.95  -3.49  -638.831000    3      1      
iter:   8  01:39:28  -4.20  -3.44  -638.828192    3      1      
iter:   9  01:41:52  -4.34  -3.44  -638.831774    3      1      
iter:  10  01:44:17  -4.56  -3.32  -638.827825    3      1      
iter:  11  01:46:41  -4.61  -3.76  -638.825797    3      1      
iter:  12  01:49:05  -4.76  -3.59  -638.826697    2      1      
iter:  13  01:51:29  -5.15  -3.99  -638.827084    3      1      
iter:  14  01:53:54  -5.45  -4.06  -638.826333    2      1      
iter:  15  01:56:18  -5.68  -4.03  -638.826649    2      1      
iter:  16  01:58:43  -5.94  -4.42  -638.826808    2      1      
iter:  17  02:01:08  -6.28  -4.39  -638.826623    2      1      
iter:  18  02:03:32  -6.33  -4.51  -638.826968    2      1      
iter:  19  02:05:57  -6.72  -4.49  -638.826744    2      1      
iter:  20  02:08:22  -7.03  -4.84  -638.826731    2      1      
iter:  21  02:10:46  -7.17  -5.00  -638.826851    2      1      
iter:  22  02:13:09  -7.37  -4.64  -638.826704    2      1      
iter:  23  02:15:32  -7.56  -4.92  -638.826667    2      1      

Converged after 23 iterations.

Dipole moment: (-59.247255, -45.462269, -0.417900) |e|*Ang

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

Kinetic:       +218.777833
Potential:     -427.633663
External:        +0.000000
XC:            -442.708832
Entropy (-ST):   -1.332004
Local:          +13.403997
--------------------------
Free energy:   -639.492669
Extrapolated:  -638.826667

Fermi level: -5.25794

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.13001    0.04837
  0   322     -5.09277    0.03575
  0   323     -5.07127    0.02976
  0   324     -5.01782    0.01846

  1   321     -5.36561    0.33149
  1   322     -5.35211    0.31975
  1   323     -5.34221    0.31068
  1   324     -5.27576    0.24197



Forces in eV/Ang:
  0 O    -0.00000    0.00897    0.78651
  1 Mo    0.00000   -0.02355   -3.06881
  2 Mo    0.00000   -0.00325    2.34991
  3 O     2.47225    0.00067   -0.42366
  4 O    -2.47225    0.00067   -0.42366
  5 O     0.00000   -0.01596    2.33311
  6 O    -0.00000    0.00220   -3.01982
  7 Mo    0.00000   -0.17089   -0.17885
  8 Mo   -0.00000    0.05534   -0.17181
  9 O     2.62247    0.01941   -0.24431
 10 O    -2.62247    0.01941   -0.24431
 11 O     0.00000   -0.02669    2.21450
 12 O    -0.00000    0.01256    0.02384
 13 Mo    0.00000   -0.11026   -0.00414
 14 Mo   -0.00000    0.01893    0.01184
 15 O     0.01814   -0.00262    0.00535
 16 O    -0.01814   -0.00262    0.00535
 17 O     0.00000   -0.10148    0.32423
 18 O     0.00000   -0.02278   -0.04460
 19 Mo    0.00000   -0.02788    0.20527
 20 Mo   -0.00000    0.21863   -1.00866
 21 O    -0.11046    0.14527    0.16784
 22 O     0.11046    0.14527    0.16784
 23 O     0.00000   -0.11848   -0.07572
 24 O     0.00000   -0.00220    0.77879
 25 Mo    0.00000   -0.00797   -3.10732
 26 Mo    0.00000   -0.00270    2.35955
 27 O     2.47646    0.00084   -0.42484
 28 O    -2.47646    0.00084   -0.42484
 29 O    -0.00000    0.00757    2.31708
 30 O     0.00000   -0.01896   -3.00050
 31 Mo   -0.00000    0.26222   -0.08693
 32 Mo    0.00000   -0.01507    0.02018
 33 O     2.61688   -0.02808   -0.26707
 34 O    -2.61688   -0.02808   -0.26707
 35 O    -0.00000    0.03784    2.20442
 36 O     0.00000   -0.03032    0.04958
 37 Mo   -0.00000    0.15428    0.05131
 38 Mo    0.00000   -0.01677    0.07933
 39 O    -0.00056   -0.02001   -0.00331
 40 O     0.00056   -0.02001   -0.00331
 41 O     0.00000   -0.09832   -0.07295
 42 O    -0.00000    0.01333   -0.07441
 43 Mo   -0.00000    0.04180   -0.18779
 44 Mo    0.00000   -0.50911   -2.14024
 45 O     0.06666   -0.18047    0.30164
 46 O    -0.06666   -0.18047    0.30164
 47 O    -0.00000    0.04342   -0.06034
 48 O     0.00000   -0.00223    0.77284
 49 Mo   -0.00000    0.01666   -3.09298
 50 Mo   -0.00000    0.00474    2.34126
 51 O     2.47185   -0.00052   -0.42589
 52 O    -2.47185   -0.00052   -0.42589
 53 O    -0.00000    0.02334    2.33106
 54 O    -0.00000    0.00617   -2.99381
 55 Mo    0.00000   -0.03211    0.12698
 56 Mo    0.00000   -0.01328   -0.05575
 57 O     2.60163    0.02875   -0.27602
 58 O    -2.60163    0.02875   -0.27602
 59 O     0.00000   -0.06373    2.45753
 60 O     0.00000    0.00387    0.03669
 61 Mo   -0.00000    0.05154   -0.00257
 62 Mo    0.00000   -0.01531   -0.02281
 63 O     0.00250    0.01367   -0.00368
 64 O    -0.00250    0.01367   -0.00368
 65 O    -0.00000    0.03777   -0.05603
 66 O    -0.00000    0.02617    0.00045
 67 Mo    0.00000   -0.01196    0.07150
 68 Mo    0.00000   -0.03666    0.35700
 69 O    -0.02878   -0.04597    0.48808
 70 O     0.02878   -0.04597    0.48808
 71 O    -0.00000    0.04466   -0.16466
 72 O     0.00000   -0.07364    0.15558
 73 N     0.00000   -0.13763   -0.22020
 74 O    -0.00000    0.23743    0.75701
 75 N    -0.00000    0.48669    0.00576

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    2.431328   26.804055    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.248922   25.658264    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.852180   25.585729    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.867090   24.839076    ( 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  02:21:03  -2.87   +inf  -638.844344    3      1      
iter:   2  02:23:27  -3.50  -3.12  -638.959538    3      1      
iter:   3  02:25:52  -3.86  -2.50  -638.833738    3      1      
iter:   4  02:28:16  -4.28  -3.37  -638.832868    3      1      
iter:   5  02:30:40  -4.45  -3.50  -638.831001    3      1      
iter:   6  02:33:04  -4.45  -3.59  -638.828838    2      1      
iter:   7  02:35:28  -4.76  -3.71  -638.829407    3      1      
iter:   8  02:37:52  -4.97  -4.09  -638.828475    2      1      
iter:   9  02:40:17  -5.13  -3.87  -638.829256    2      1      
iter:  10  02:42:42  -5.48  -4.28  -638.829231    2      1      
iter:  11  02:45:06  -5.78  -4.23  -638.829276    3      1      
iter:  12  02:47:31  -6.00  -4.30  -638.829012    2      1      
iter:  13  02:49:55  -6.20  -4.62  -638.829197    2      1      
iter:  14  02:52:19  -6.43  -4.52  -638.828825    2      1      
iter:  15  02:54:44  -6.67  -4.38  -638.828990    2      1      
iter:  16  02:57:09  -6.77  -4.88  -638.829086    2      1      
iter:  17  02:59:33  -6.97  -4.66  -638.829008    2      1      
iter:  18  03:01:57  -7.15  -4.57  -638.828979    2      1      
iter:  19  03:04:20  -7.41  -4.94  -638.829179    2      1      

Converged after 19 iterations.

Dipole moment: (-59.247296, -45.472908, -0.407332) |e|*Ang

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

Kinetic:       +218.875193
Potential:     -427.764205
External:        +0.000000
XC:            -442.672043
Entropy (-ST):   -1.332673
Local:          +13.398213
--------------------------
Free energy:   -639.495516
Extrapolated:  -638.829179

Fermi level: -5.24865

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.11990    0.04806
  0   322     -5.08269    0.03551
  0   323     -5.06179    0.02971
  0   324     -5.00952    0.01863

  1   321     -5.35633    0.33151
  1   322     -5.34252    0.31948
  1   323     -5.33366    0.31137
  1   324     -5.26582    0.24125



Forces in eV/Ang:
  0 O    -0.00000    0.00901    0.78654
  1 Mo    0.00000   -0.02357   -3.07005
  2 Mo    0.00000   -0.00325    2.34755
  3 O     2.47089    0.00068   -0.42444
  4 O    -2.47089    0.00068   -0.42444
  5 O     0.00000   -0.01587    2.33193
  6 O    -0.00000    0.00220   -3.02093
  7 Mo    0.00000   -0.17093   -0.18055
  8 Mo   -0.00000    0.05488   -0.17268
  9 O     2.62241    0.01946   -0.24535
 10 O    -2.62241    0.01946   -0.24535
 11 O     0.00000   -0.02665    2.21415
 12 O    -0.00000    0.01137    0.02221
 13 Mo    0.00000   -0.11164   -0.00484
 14 Mo   -0.00000    0.01904    0.01099
 15 O     0.01891   -0.00254    0.00491
 16 O    -0.01891   -0.00254    0.00491
 17 O     0.00000   -0.09874    0.32275
 18 O     0.00000   -0.02288   -0.04394
 19 Mo    0.00000   -0.02888    0.20319
 20 Mo   -0.00000    0.21447   -1.01439
 21 O    -0.11022    0.14605    0.16912
 22 O     0.11022    0.14605    0.16912
 23 O     0.00000   -0.11835   -0.07146
 24 O     0.00000   -0.00220    0.77881
 25 Mo    0.00000   -0.00792   -3.10851
 26 Mo    0.00000   -0.00270    2.35716
 27 O     2.47505    0.00085   -0.42562
 28 O    -2.47505    0.00085   -0.42562
 29 O    -0.00000    0.00755    2.31572
 30 O     0.00000   -0.01886   -3.00155
 31 Mo   -0.00000    0.26233   -0.08861
 32 Mo    0.00000   -0.01489    0.01955
 33 O     2.61657   -0.02810   -0.26818
 34 O    -2.61657   -0.02810   -0.26818
 35 O    -0.00000    0.03787    2.20429
 36 O     0.00000   -0.03015    0.04765
 37 Mo   -0.00000    0.15767    0.05132
 38 Mo    0.00000   -0.01690    0.07838
 39 O    -0.00037   -0.02004   -0.00363
 40 O     0.00037   -0.02004   -0.00363
 41 O     0.00000   -0.09057   -0.09722
 42 O    -0.00000    0.01305   -0.07289
 43 Mo   -0.00000    0.04182   -0.18943
 44 Mo    0.00000   -0.50787   -2.31173
 45 O     0.06373   -0.18904    0.30555
 46 O    -0.06373   -0.18904    0.30555
 47 O    -0.00000    0.04152   -0.06086
 48 O     0.00000   -0.00224    0.77291
 49 Mo   -0.00000    0.01659   -3.09421
 50 Mo   -0.00000    0.00471    2.33896
 51 O     2.47044   -0.00052   -0.42667
 52 O    -2.47044   -0.00052   -0.42667
 53 O    -0.00000    0.02329    2.32995
 54 O    -0.00000    0.00610   -2.99496
 55 Mo    0.00000   -0.03214    0.12528
 56 Mo    0.00000   -0.01295   -0.05628
 57 O     2.60150    0.02876   -0.27709
 58 O    -2.60150    0.02876   -0.27709
 59 O     0.00000   -0.06374    2.45731
 60 O     0.00000    0.00630    0.03455
 61 Mo   -0.00000    0.04153    0.00018
 62 Mo    0.00000   -0.01572   -0.02255
 63 O     0.00257    0.01391   -0.00432
 64 O    -0.00257    0.01391   -0.00432
 65 O    -0.00000    0.03982   -0.05598
 66 O    -0.00000    0.02680   -0.00099
 67 Mo    0.00000   -0.01223    0.07266
 68 Mo    0.00000   -0.04058    0.35895
 69 O    -0.02392   -0.03902    0.48588
 70 O     0.02392   -0.03902    0.48588
 71 O    -0.00000    0.04600   -0.16469
 72 O     0.00000   -0.12171   -0.03677
 73 N    -0.00000    0.00804   -0.00772
 74 O    -0.00000    0.10228    0.78925
 75 N    -0.00000    0.50408    0.19698

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    2.435265   26.805904    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.249076   25.660291    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.852207   25.585989    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.869353   24.840475    ( 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  03:09:50  -3.82   +inf  -638.894500    3      1      
iter:   2  03:12:14  -2.75  -2.64  -641.375488    2      1      
iter:   3  03:14:38  -3.16  -1.90  -638.868430    3      1      
iter:   4  03:17:02  -3.58  -2.87  -638.832291    3      1      
iter:   5  03:19:25  -4.08  -3.49  -638.830050    3      1      
iter:   6  03:21:49  -4.41  -4.08  -638.829429    2      1      
iter:   7  03:24:13  -4.84  -4.15  -638.830283    2      1      
iter:   8  03:26:37  -5.12  -4.12  -638.829861    2      1      
iter:   9  03:29:01  -5.43  -4.43  -638.829951    2      1      
iter:  10  03:31:25  -5.60  -4.55  -638.829878    2      1      
iter:  11  03:33:49  -5.92  -4.65  -638.829779    2      1      
iter:  12  03:36:13  -6.16  -4.59  -638.829688    2      1      
iter:  13  03:38:36  -6.58  -4.80  -638.829999    2      1      
iter:  14  03:41:01  -6.65  -4.54  -638.829745    2      1      
iter:  15  03:43:25  -6.98  -5.03  -638.829776    2      1      
iter:  16  03:45:49  -7.29  -5.10  -638.829820    2      1      
iter:  17  03:48:12  -7.50  -5.08  -638.829813    2      1      

Converged after 17 iterations.

Dipole moment: (-59.247278, -45.471499, -0.405367) |e|*Ang

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

Kinetic:       +219.010910
Potential:     -427.880300
External:        +0.000000
XC:            -442.696951
Entropy (-ST):   -1.333272
Local:          +13.403164
--------------------------
Free energy:   -639.496450
Extrapolated:  -638.829813

Fermi level: -5.24642

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.11813    0.04823
  0   322     -5.08027    0.03546
  0   323     -5.05960    0.02972
  0   324     -5.00686    0.01856

  1   321     -5.35402    0.33143
  1   322     -5.34042    0.31960
  1   323     -5.33126    0.31121
  1   324     -5.26395    0.24165



Forces in eV/Ang:
  0 O    -0.00000    0.00899    0.78610
  1 Mo    0.00000   -0.02356   -3.06960
  2 Mo    0.00000   -0.00327    2.34858
  3 O     2.47175    0.00069   -0.42415
  4 O    -2.47175    0.00069   -0.42415
  5 O     0.00000   -0.01589    2.33221
  6 O    -0.00000    0.00217   -3.01982
  7 Mo    0.00000   -0.17087   -0.17951
  8 Mo   -0.00000    0.05480   -0.17188
  9 O     2.62252    0.01947   -0.24494
 10 O    -2.62252    0.01947   -0.24494
 11 O     0.00000   -0.02670    2.21435
 12 O    -0.00000    0.01135    0.02244
 13 Mo    0.00000   -0.11175   -0.00441
 14 Mo   -0.00000    0.01913    0.01070
 15 O     0.01871   -0.00255    0.00491
 16 O    -0.01871   -0.00255    0.00491
 17 O     0.00000   -0.09828    0.32369
 18 O     0.00000   -0.02286   -0.04398
 19 Mo    0.00000   -0.02872    0.20253
 20 Mo   -0.00000    0.21415   -1.01953
 21 O    -0.11034    0.14602    0.16831
 22 O     0.11034    0.14602    0.16831
 23 O     0.00000   -0.11855   -0.07123
 24 O     0.00000   -0.00219    0.77837
 25 Mo    0.00000   -0.00790   -3.10800
 26 Mo    0.00000   -0.00269    2.35819
 27 O     2.47592    0.00084   -0.42533
 28 O    -2.47592    0.00084   -0.42533
 29 O    -0.00000    0.00755    2.31602
 30 O     0.00000   -0.01893   -3.00042
 31 Mo   -0.00000    0.26228   -0.08752
 32 Mo    0.00000   -0.01489    0.02066
 33 O     2.61665   -0.02812   -0.26777
 34 O    -2.61665   -0.02812   -0.26777
 35 O    -0.00000    0.03785    2.20433
 36 O     0.00000   -0.03014    0.04771
 37 Mo   -0.00000    0.15758    0.05194
 38 Mo    0.00000   -0.01700    0.07880
 39 O    -0.00063   -0.02019   -0.00369
 40 O     0.00063   -0.02019   -0.00369
 41 O     0.00000   -0.08915   -0.09663
 42 O    -0.00000    0.01313   -0.07343
 43 Mo   -0.00000    0.04167   -0.19146
 44 Mo    0.00000   -0.52104   -2.31156
 45 O     0.06172   -0.18831    0.30681
 46 O    -0.06172   -0.18831    0.30681
 47 O    -0.00000    0.04100   -0.05940
 48 O     0.00000   -0.00223    0.77248
 49 Mo   -0.00000    0.01655   -3.09374
 50 Mo   -0.00000    0.00472    2.33999
 51 O     2.47130   -0.00052   -0.42637
 52 O    -2.47130   -0.00052   -0.42637
 53 O    -0.00000    0.02330    2.33022
 54 O    -0.00000    0.00620   -2.99384
 55 Mo    0.00000   -0.03214    0.12626
 56 Mo    0.00000   -0.01290   -0.05542
 57 O     2.60162    0.02878   -0.27667
 58 O    -2.60162    0.02878   -0.27667
 59 O     0.00000   -0.06370    2.45756
 60 O     0.00000    0.00655    0.03458
 61 Mo   -0.00000    0.04047    0.00100
 62 Mo    0.00000   -0.01564   -0.02201
 63 O     0.00223    0.01409   -0.00445
 64 O    -0.00223    0.01409   -0.00445
 65 O    -0.00000    0.03965   -0.05564
 66 O    -0.00000    0.02673   -0.00144
 67 Mo    0.00000   -0.01220    0.06908
 68 Mo    0.00000   -0.03979    0.35463
 69 O    -0.02464   -0.03995    0.48654
 70 O     0.02464   -0.03995    0.48654
 71 O    -0.00000    0.04671   -0.16377
 72 O     0.00000   -0.12837   -0.05518
 73 N    -0.00000    0.02615    0.03094
 74 O    -0.00000    0.18012    0.87782
 75 N    -0.00000    0.43415    0.06929

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    2.440434   26.807514    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.251754   25.662020    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.853550   25.587419    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.869544   24.841916    ( 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  03:53:44  -3.87   +inf  -638.829852    3      1      
iter:   2  03:56:08  -4.45  -3.48  -638.842871    3      1      
iter:   3  03:58:32  -4.70  -3.20  -638.832987    3      1      
iter:   4  04:00:56  -4.98  -3.23  -638.832820    3      1      
iter:   5  04:03:20  -5.34  -3.54  -638.830808    3      1      
iter:   6  04:05:44  -5.61  -4.25  -638.831062    2      1      
iter:   7  04:08:08  -5.76  -4.44  -638.830625    2      1      
iter:   8  04:10:33  -6.04  -4.36  -638.831004    2      1      
iter:   9  04:12:58  -6.45  -4.51  -638.830804    2      1      
iter:  10  04:15:22  -6.70  -4.63  -638.830827    2      1      
iter:  11  04:17:45  -6.84  -4.75  -638.830866    2      1      
iter:  12  04:20:09  -7.05  -4.93  -638.830871    2      1      
iter:  13  04:22:33  -7.14  -5.18  -638.830822    2      1      
iter:  14  04:24:57  -7.45  -5.01  -638.830997    2      1      

Converged after 14 iterations.

Dipole moment: (-59.247317, -45.470992, -0.408538) |e|*Ang

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

Kinetic:       +218.812898
Potential:     -427.718203
External:        +0.000000
XC:            -442.661691
Entropy (-ST):   -1.332931
Local:          +13.402465
--------------------------
Free energy:   -639.497463
Extrapolated:  -638.830997

Fermi level: -5.24985

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.12113    0.04807
  0   322     -5.08393    0.03552
  0   323     -5.06298    0.02971
  0   324     -5.01029    0.01856

  1   321     -5.35755    0.33152
  1   322     -5.34374    0.31950
  1   323     -5.33503    0.31152
  1   324     -5.26704    0.24128



Forces in eV/Ang:
  0 O    -0.00000    0.00900    0.78660
  1 Mo    0.00000   -0.02357   -3.07036
  2 Mo    0.00000   -0.00326    2.34726
  3 O     2.47084    0.00068   -0.42451
  4 O    -2.47084    0.00068   -0.42451
  5 O     0.00000   -0.01587    2.33200
  6 O    -0.00000    0.00219   -3.02116
  7 Mo    0.00000   -0.17091   -0.18038
  8 Mo   -0.00000    0.05484   -0.17270
  9 O     2.62255    0.01947   -0.24530
 10 O    -2.62255    0.01947   -0.24530
 11 O     0.00000   -0.02666    2.21438
 12 O    -0.00000    0.01146    0.02254
 13 Mo    0.00000   -0.11192   -0.00463
 14 Mo   -0.00000    0.01916    0.01074
 15 O     0.01898   -0.00255    0.00500
 16 O    -0.01898   -0.00255    0.00500
 17 O     0.00000   -0.09823    0.32403
 18 O     0.00000   -0.02272   -0.04362
 19 Mo    0.00000   -0.02858    0.20362
 20 Mo   -0.00000    0.21470   -1.01965
 21 O    -0.11044    0.14618    0.16809
 22 O     0.11044    0.14618    0.16809
 23 O     0.00000   -0.11859   -0.07224
 24 O     0.00000   -0.00219    0.77886
 25 Mo    0.00000   -0.00793   -3.10881
 26 Mo    0.00000   -0.00270    2.35686
 27 O     2.47500    0.00084   -0.42569
 28 O    -2.47500    0.00084   -0.42569
 29 O    -0.00000    0.00755    2.31573
 30 O     0.00000   -0.01886   -3.00176
 31 Mo   -0.00000    0.26233   -0.08838
 32 Mo    0.00000   -0.01488    0.01974
 33 O     2.61669   -0.02810   -0.26814
 34 O    -2.61669   -0.02810   -0.26814
 35 O    -0.00000    0.03788    2.20451
 36 O     0.00000   -0.03014    0.04770
 37 Mo   -0.00000    0.15721    0.05135
 38 Mo    0.00000   -0.01683    0.07835
 39 O    -0.00029   -0.02007   -0.00343
 40 O     0.00029   -0.02007   -0.00343
 41 O     0.00000   -0.08910   -0.09401
 42 O    -0.00000    0.01307   -0.07305
 43 Mo   -0.00000    0.04201   -0.19032
 44 Mo    0.00000   -0.51799   -2.27326
 45 O     0.06114   -0.18689    0.30774
 46 O    -0.06114   -0.18689    0.30774
 47 O    -0.00000    0.04105   -0.06011
 48 O     0.00000   -0.00225    0.77297
 49 Mo   -0.00000    0.01659   -3.09452
 50 Mo   -0.00000    0.00472    2.33867
 51 O     2.47039   -0.00052   -0.42674
 52 O    -2.47039   -0.00052   -0.42674
 53 O    -0.00000    0.02329    2.33000
 54 O    -0.00000    0.00612   -2.99518
 55 Mo    0.00000   -0.03216    0.12549
 56 Mo    0.00000   -0.01293   -0.05618
 57 O     2.60164    0.02877   -0.27703
 58 O    -2.60164    0.02877   -0.27703
 59 O     0.00000   -0.06374    2.45757
 60 O     0.00000    0.00642    0.03471
 61 Mo   -0.00000    0.04089    0.00062
 62 Mo    0.00000   -0.01589   -0.02248
 63 O     0.00258    0.01393   -0.00416
 64 O    -0.00258    0.01393   -0.00416
 65 O    -0.00000    0.03976   -0.05534
 66 O    -0.00000    0.02672   -0.00112
 67 Mo    0.00000   -0.01297    0.07088
 68 Mo    0.00000   -0.04082    0.35701
 69 O    -0.02493   -0.04112    0.48558
 70 O     0.02493   -0.04112    0.48558
 71 O    -0.00000    0.04682   -0.16454
 72 O     0.00000   -0.12583   -0.05819
 73 N    -0.00000    0.01348    0.05336
 74 O    -0.00000    0.14190    0.83477
 75 N    -0.00000    0.48402    0.05168

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    2.457808   26.811477    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.258051   25.667471    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.856576   25.590168    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.874159   24.842165    ( 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  04:39:39  -2.93   +inf  -638.863550    3      1      
iter:   2  04:42:03  -2.98  -2.76  -640.019425    3      1      
iter:   3  04:44:28  -3.36  -2.08  -638.861451    3      1      
iter:   4  04:46:52  -3.79  -2.92  -638.837711    3      1      
iter:   5  04:49:16  -4.17  -3.48  -638.834152    3      1      
iter:   6  04:51:40  -4.56  -3.92  -638.834462    3      1      
iter:   7  04:54:05  -4.78  -4.18  -638.834584    3      1      
iter:   8  04:56:29  -5.01  -4.22  -638.833785    2      1      
iter:   9  04:58:53  -5.45  -3.90  -638.834554    2      1      
iter:  10  05:01:17  -5.72  -4.33  -638.834416    2      1      
iter:  11  05:03:41  -5.85  -4.52  -638.834348    2      1      
iter:  12  05:06:05  -6.09  -4.46  -638.834444    2      1      
iter:  13  05:08:29  -6.45  -4.37  -638.834399    2      1      
iter:  14  05:10:53  -6.74  -4.89  -638.834300    2      1      
iter:  15  05:13:17  -7.07  -4.89  -638.834531    2      1      
iter:  16  05:15:42  -7.21  -4.57  -638.834359    2      1      
iter:  17  05:18:06  -7.31  -4.98  -638.834302    2      1      
iter:  18  05:20:30  -7.39  -5.05  -638.834351    2      1      
iter:  19  05:22:54  -7.64  -4.98  -638.834377    2      1      

Converged after 19 iterations.

Dipole moment: (-59.247357, -45.472444, -0.409919) |e|*Ang

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

Kinetic:       +218.779637
Potential:     -427.701152
External:        +0.000000
XC:            -442.650139
Entropy (-ST):   -1.333373
Local:          +13.403964
--------------------------
Free energy:   -639.501063
Extrapolated:  -638.834377

Fermi level: -5.25074

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.12241    0.04822
  0   322     -5.08453    0.03544
  0   323     -5.06386    0.02971
  0   324     -5.01056    0.01845

  1   321     -5.35830    0.33140
  1   322     -5.34470    0.31957
  1   323     -5.33589    0.31151
  1   324     -5.26829    0.24167



Forces in eV/Ang:
  0 O    -0.00000    0.00899    0.78641
  1 Mo    0.00000   -0.02358   -3.06961
  2 Mo    0.00000   -0.00327    2.34812
  3 O     2.47181    0.00069   -0.42432
  4 O    -2.47181    0.00069   -0.42432
  5 O     0.00000   -0.01586    2.33220
  6 O    -0.00000    0.00219   -3.02006
  7 Mo    0.00000   -0.17087   -0.17911
  8 Mo   -0.00000    0.05469   -0.17183
  9 O     2.62253    0.01949   -0.24487
 10 O    -2.62253    0.01949   -0.24487
 11 O     0.00000   -0.02671    2.21414
 12 O    -0.00000    0.01122    0.02229
 13 Mo    0.00000   -0.11255   -0.00429
 14 Mo   -0.00000    0.01917    0.01077
 15 O     0.01881   -0.00255    0.00521
 16 O    -0.01881   -0.00255    0.00521
 17 O     0.00000   -0.09706    0.32526
 18 O     0.00000   -0.02260   -0.04326
 19 Mo    0.00000   -0.02820    0.20352
 20 Mo   -0.00000    0.21412   -1.02749
 21 O    -0.11078    0.14636    0.16852
 22 O     0.11078    0.14636    0.16852
 23 O     0.00000   -0.11859   -0.07311
 24 O     0.00000   -0.00218    0.77867
 25 Mo    0.00000   -0.00788   -3.10800
 26 Mo    0.00000   -0.00269    2.35774
 27 O     2.47597    0.00085   -0.42550
 28 O    -2.47597    0.00085   -0.42550
 29 O    -0.00000    0.00754    2.31582
 30 O     0.00000   -0.01892   -3.00063
 31 Mo   -0.00000    0.26231   -0.08704
 32 Mo    0.00000   -0.01485    0.02088
 33 O     2.61661   -0.02811   -0.26773
 34 O    -2.61661   -0.02811   -0.26773
 35 O    -0.00000    0.03785    2.20422
 36 O     0.00000   -0.03005    0.04706
 37 Mo   -0.00000    0.15784    0.05152
 38 Mo    0.00000   -0.01708    0.07898
 39 O    -0.00059   -0.02018   -0.00324
 40 O     0.00059   -0.02018   -0.00324
 41 O     0.00000   -0.08562   -0.09690
 42 O    -0.00000    0.01258   -0.07312
 43 Mo   -0.00000    0.04152   -0.19162
 44 Mo    0.00000   -0.53106   -2.27697
 45 O     0.05845   -0.18832    0.31177
 46 O    -0.05845   -0.18832    0.31177
 47 O    -0.00000    0.04090   -0.06124
 48 O     0.00000   -0.00225    0.77276
 49 Mo   -0.00000    0.01655   -3.09375
 50 Mo   -0.00000    0.00471    2.33954
 51 O     2.47136   -0.00053   -0.42654
 52 O    -2.47136   -0.00053   -0.42654
 53 O    -0.00000    0.02329    2.33019
 54 O    -0.00000    0.00618   -2.99410
 55 Mo    0.00000   -0.03217    0.12671
 56 Mo    0.00000   -0.01282   -0.05522
 57 O     2.60164    0.02878   -0.27660
 58 O    -2.60164    0.02878   -0.27660
 59 O     0.00000   -0.06372    2.45737
 60 O     0.00000    0.00711    0.03427
 61 Mo   -0.00000    0.03756    0.00165
 62 Mo    0.00000   -0.01565   -0.02174
 63 O     0.00227    0.01415   -0.00426
 64 O    -0.00227    0.01415   -0.00426
 65 O    -0.00000    0.04037   -0.05502
 66 O    -0.00000    0.02724   -0.00159
 67 Mo    0.00000   -0.01281    0.07074
 68 Mo    0.00000   -0.04181    0.35598
 69 O    -0.02551   -0.04044    0.48612
 70 O     0.02551   -0.04044    0.48612
 71 O    -0.00000    0.04700   -0.16580
 72 O     0.00000   -0.08713   -0.07863
 73 N    -0.00000    0.04951    0.12198
 74 O    -0.00000    0.11646    0.82216
 75 N    -0.00000    0.50846    0.03020

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    2.460316   26.811817    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.260880   25.667952    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.856081   25.590762    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.872603   24.842334    ( 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  05:31:04  -4.31   +inf  -638.832991    3      1      
iter:   2  05:33:28  -4.39  -3.46  -638.886569    3      1      
iter:   3  05:35:53  -4.67  -2.79  -638.835461    3      1      
iter:   4  05:38:17  -5.18  -3.74  -638.834393    3      1      
iter:   5  05:40:41  -5.39  -4.12  -638.833623    3      1      
iter:   6  05:43:05  -5.77  -4.02  -638.834207    2      1      
iter:   7  05:45:30  -6.02  -4.49  -638.833800    2      1      
iter:   8  05:47:54  -6.35  -4.36  -638.834063    2      1      
iter:   9  05:50:18  -6.34  -4.77  -638.834027    2      1      
iter:  10  05:52:42  -6.79  -4.76  -638.834106    2      1      
iter:  11  05:55:06  -6.91  -4.55  -638.834004    2      1      
iter:  12  05:57:31  -7.32  -5.08  -638.834002    2      1      
iter:  13  05:59:55  -7.57  -5.17  -638.834070    2      1      

Converged after 13 iterations.

Dipole moment: (-59.247364, -45.471874, -0.412880) |e|*Ang

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

Kinetic:       +218.703253
Potential:     -427.630702
External:        +0.000000
XC:            -442.644180
Entropy (-ST):   -1.332999
Local:          +13.404058
--------------------------
Free energy:   -639.500570
Extrapolated:  -638.834070

Fermi level: -5.25366

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.12527    0.04820
  0   322     -5.08770    0.03551
  0   323     -5.06678    0.02971
  0   324     -5.01350    0.01846

  1   321     -5.36123    0.33141
  1   322     -5.34760    0.31955
  1   323     -5.33877    0.31147
  1   324     -5.27113    0.24159



Forces in eV/Ang:
  0 O    -0.00000    0.00899    0.78649
  1 Mo    0.00000   -0.02359   -3.06964
  2 Mo    0.00000   -0.00327    2.34838
  3 O     2.47161    0.00069   -0.42413
  4 O    -2.47161    0.00069   -0.42413
  5 O     0.00000   -0.01586    2.33254
  6 O    -0.00000    0.00218   -3.02009
  7 Mo    0.00000   -0.17089   -0.17981
  8 Mo   -0.00000    0.05474   -0.17211
  9 O     2.62254    0.01948   -0.24513
 10 O    -2.62254    0.01948   -0.24513
 11 O     0.00000   -0.02671    2.21424
 12 O    -0.00000    0.01130    0.02244
 13 Mo    0.00000   -0.11240   -0.00467
 14 Mo   -0.00000    0.01908    0.01068
 15 O     0.01866   -0.00255    0.00491
 16 O    -0.01866   -0.00255    0.00491
 17 O     0.00000   -0.09729    0.32501
 18 O     0.00000   -0.02262   -0.04385
 19 Mo    0.00000   -0.02823    0.20449
 20 Mo   -0.00000    0.21400   -1.02591
 21 O    -0.11089    0.14638    0.16826
 22 O     0.11089    0.14638    0.16826
 23 O     0.00000   -0.11873   -0.07381
 24 O     0.00000   -0.00219    0.77875
 25 Mo    0.00000   -0.00791   -3.10807
 26 Mo    0.00000   -0.00270    2.35799
 27 O     2.47577    0.00084   -0.42531
 28 O    -2.47577    0.00084   -0.42531
 29 O    -0.00000    0.00753    2.31618
 30 O     0.00000   -0.01893   -3.00065
 31 Mo   -0.00000    0.26232   -0.08776
 32 Mo    0.00000   -0.01486    0.02051
 33 O     2.61663   -0.02811   -0.26796
 34 O    -2.61663   -0.02811   -0.26796
 35 O    -0.00000    0.03786    2.20427
 36 O     0.00000   -0.03007    0.04728
 37 Mo   -0.00000    0.15751    0.05099
 38 Mo    0.00000   -0.01701    0.07869
 39 O    -0.00064   -0.02015   -0.00355
 40 O     0.00064   -0.02015   -0.00355
 41 O     0.00000   -0.08681   -0.09460
 42 O    -0.00000    0.01272   -0.07353
 43 Mo   -0.00000    0.04175   -0.19059
 44 Mo    0.00000   -0.52124   -2.26202
 45 O     0.05918   -0.18709    0.30980
 46 O    -0.05918   -0.18709    0.30980
 47 O    -0.00000    0.04137   -0.06161
 48 O     0.00000   -0.00224    0.77283
 49 Mo   -0.00000    0.01659   -3.09380
 50 Mo   -0.00000    0.00472    2.33980
 51 O     2.47116   -0.00052   -0.42636
 52 O    -2.47116   -0.00052   -0.42636
 53 O    -0.00000    0.02329    2.33053
 54 O    -0.00000    0.00620   -2.99412
 55 Mo    0.00000   -0.03215    0.12604
 56 Mo    0.00000   -0.01286   -0.05556
 57 O     2.60164    0.02879   -0.27684
 58 O    -2.60164    0.02879   -0.27684
 59 O     0.00000   -0.06372    2.45741
 60 O     0.00000    0.00686    0.03455
 61 Mo   -0.00000    0.03879    0.00094
 62 Mo    0.00000   -0.01563   -0.02206
 63 O     0.00221    0.01409   -0.00448
 64 O    -0.00221    0.01409   -0.00448
 65 O    -0.00000    0.04030   -0.05514
 66 O    -0.00000    0.02711   -0.00172
 67 Mo    0.00000   -0.01300    0.07301
 68 Mo    0.00000   -0.04253    0.35817
 69 O    -0.02576   -0.04135    0.48497
 70 O     0.02576   -0.04135    0.48497
 71 O    -0.00000    0.04649   -0.16634
 72 O     0.00000   -0.08823   -0.05295
 73 N    -0.00000    0.01645    0.09988
 74 O    -0.00000    0.08629    0.76944
 75 N    -0.00000    0.55888    0.06474

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    2.466623   26.808489    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.267669   25.665628    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.859390   25.588934    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.875079   24.840348    ( 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  06:12:32  -3.54   +inf  -638.854168    3      1      
iter:   2  06:14:56  -3.25  -2.90  -639.649631    3      1      
iter:   3  06:17:21  -3.60  -2.16  -638.836699    3      1      
iter:   4  06:19:46  -4.24  -3.68  -638.833743    3      1      
iter:   5  06:22:11  -4.69  -3.64  -638.834759    3      1      
iter:   6  06:24:36  -5.12  -3.89  -638.834354    3      1      
iter:   7  06:27:01  -5.33  -4.00  -638.833706    2      1      
iter:   8  06:29:25  -5.51  -4.38  -638.833769    3      1      
iter:   9  06:31:49  -5.72  -4.48  -638.833699    2      1      
iter:  10  06:34:14  -6.02  -4.39  -638.833804    2      1      
iter:  11  06:36:39  -6.31  -4.84  -638.833679    2      1      
iter:  12  06:39:03  -6.56  -4.79  -638.833734    2      1      
iter:  13  06:41:28  -6.81  -4.78  -638.833763    2      1      
iter:  14  06:43:52  -7.20  -4.94  -638.833737    2      1      
iter:  15  06:46:17  -7.49  -5.13  -638.833822    2      1      

Converged after 15 iterations.

Dipole moment: (-59.247354, -45.473383, -0.413353) |e|*Ang

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

Kinetic:       +218.945975
Potential:     -427.812767
External:        +0.000000
XC:            -442.703178
Entropy (-ST):   -1.332542
Local:          +13.402419
--------------------------
Free energy:   -639.500093
Extrapolated:  -638.833822

Fermi level: -5.25420

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.12578    0.04819
  0   322     -5.08830    0.03553
  0   323     -5.06732    0.02971
  0   324     -5.01384    0.01842

  1   321     -5.36175    0.33140
  1   322     -5.34811    0.31952
  1   323     -5.33932    0.31147
  1   324     -5.27165    0.24157



Forces in eV/Ang:
  0 O    -0.00000    0.00899    0.78643
  1 Mo    0.00000   -0.02359   -3.06986
  2 Mo    0.00000   -0.00327    2.34801
  3 O     2.47156    0.00069   -0.42420
  4 O    -2.47156    0.00069   -0.42420
  5 O     0.00000   -0.01584    2.33231
  6 O    -0.00000    0.00218   -3.02005
  7 Mo    0.00000   -0.17094   -0.17973
  8 Mo   -0.00000    0.05469   -0.17207
  9 O     2.62253    0.01948   -0.24516
 10 O    -2.62253    0.01948   -0.24516
 11 O     0.00000   -0.02672    2.21414
 12 O    -0.00000    0.01108    0.02226
 13 Mo    0.00000   -0.11262   -0.00488
 14 Mo   -0.00000    0.01898    0.01058
 15 O     0.01870   -0.00252    0.00493
 16 O    -0.01870   -0.00252    0.00493
 17 O     0.00000   -0.09669    0.32568
 18 O     0.00000   -0.02267   -0.04403
 19 Mo    0.00000   -0.02840    0.20485
 20 Mo   -0.00000    0.21382   -1.02383
 21 O    -0.11116    0.14649    0.16827
 22 O     0.11116    0.14649    0.16827
 23 O     0.00000   -0.11842   -0.07345
 24 O     0.00000   -0.00218    0.77870
 25 Mo    0.00000   -0.00790   -3.10825
 26 Mo    0.00000   -0.00270    2.35762
 27 O     2.47571    0.00084   -0.42538
 28 O    -2.47571    0.00084   -0.42538
 29 O    -0.00000    0.00754    2.31599
 30 O     0.00000   -0.01895   -3.00061
 31 Mo   -0.00000    0.26235   -0.08776
 32 Mo    0.00000   -0.01482    0.02069
 33 O     2.61657   -0.02813   -0.26800
 34 O    -2.61657   -0.02813   -0.26800
 35 O    -0.00000    0.03784    2.20429
 36 O     0.00000   -0.03002    0.04701
 37 Mo   -0.00000    0.15788    0.05077
 38 Mo    0.00000   -0.01711    0.07839
 39 O    -0.00076   -0.02011   -0.00356
 40 O     0.00076   -0.02011   -0.00356
 41 O     0.00000   -0.08612   -0.09743
 42 O    -0.00000    0.01289   -0.07327
 43 Mo   -0.00000    0.04172   -0.19069
 44 Mo    0.00000   -0.51588   -2.31008
 45 O     0.05884   -0.18771    0.30979
 46 O    -0.05884   -0.18771    0.30979
 47 O    -0.00000    0.04116   -0.06142
 48 O     0.00000   -0.00224    0.77277
 49 Mo   -0.00000    0.01657   -3.09399
 50 Mo   -0.00000    0.00472    2.33945
 51 O     2.47111   -0.00051   -0.42643
 52 O    -2.47111   -0.00051   -0.42643
 53 O    -0.00000    0.02328    2.33030
 54 O    -0.00000    0.00623   -2.99411
 55 Mo    0.00000   -0.03212    0.12610
 56 Mo    0.00000   -0.01286   -0.05543
 57 O     2.60162    0.02879   -0.27688
 58 O    -2.60162    0.02879   -0.27688
 59 O     0.00000   -0.06371    2.45746
 60 O     0.00000    0.00727    0.03422
 61 Mo   -0.00000    0.03766    0.00106
 62 Mo    0.00000   -0.01552   -0.02201
 63 O     0.00207    0.01407   -0.00454
 64 O    -0.00207    0.01407   -0.00454
 65 O    -0.00000    0.04090   -0.05432
 66 O    -0.00000    0.02719   -0.00153
 67 Mo    0.00000   -0.01186    0.07453
 68 Mo    0.00000   -0.04422    0.35886
 69 O    -0.02471   -0.04080    0.48290
 70 O     0.02471   -0.04080    0.48290
 71 O    -0.00000    0.04573   -0.16706
 72 O     0.00000   -0.08462    0.06996
 73 N     0.00000    0.00070    0.01484
 74 O    -0.00000    0.07778    0.76708
 75 N    -0.00000    0.57174    0.12089

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    2.486580   26.808989    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.280959   25.667169    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.863168   25.589382    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.879737   24.838660    ( 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  06:54:15  -2.84   +inf  -638.846406    3      1      
iter:   2  06:56:40  -3.25  -2.96  -639.428007    3      1      
iter:   3  06:59:04  -3.63  -2.23  -638.839715    3      1      
iter:   4  07:01:29  -4.18  -3.41  -638.835330    3      1      
iter:   5  07:03:53  -4.48  -3.85  -638.834434    3      1      
iter:   6  07:06:17  -4.60  -3.84  -638.835171    3      1      
iter:   7  07:08:41  -4.80  -3.89  -638.834116    2      1      
iter:   8  07:11:06  -5.26  -4.11  -638.834514    2      1      
iter:   9  07:13:29  -5.46  -4.41  -638.834380    2      1      
iter:  10  07:15:54  -5.68  -4.28  -638.834780    3      1      
iter:  11  07:18:18  -5.95  -4.23  -638.834712    2      1      
iter:  12  07:20:42  -6.23  -4.30  -638.834333    2      1      
iter:  13  07:23:06  -6.46  -4.64  -638.834505    2      1      
iter:  14  07:25:30  -6.80  -4.73  -638.834395    2      1      
iter:  15  07:27:54  -7.13  -4.93  -638.834469    2      1      
iter:  16  07:30:18  -7.10  -5.00  -638.834402    2      1      
iter:  17  07:32:43  -7.30  -4.84  -638.834443    2      1      
iter:  18  07:35:06  -7.62  -4.74  -638.834480    2      1      

Converged after 18 iterations.

Dipole moment: (-59.247391, -45.473208, -0.419054) |e|*Ang

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

Kinetic:       +219.104355
Potential:     -427.928324
External:        +0.000000
XC:            -442.748312
Entropy (-ST):   -1.332212
Local:          +13.403908
--------------------------
Free energy:   -639.500586
Extrapolated:  -638.834480

Fermi level: -5.25948

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.13115    0.04822
  0   322     -5.09370    0.03557
  0   323     -5.07259    0.02970
  0   324     -5.01857    0.01833

  1   321     -5.36701    0.33137
  1   322     -5.35341    0.31953
  1   323     -5.34467    0.31154
  1   324     -5.27701    0.24165



Forces in eV/Ang:
  0 O    -0.00000    0.00899    0.78688
  1 Mo    0.00000   -0.02361   -3.06988
  2 Mo    0.00000   -0.00328    2.34832
  3 O     2.47168    0.00069   -0.42420
  4 O    -2.47168    0.00069   -0.42420
  5 O     0.00000   -0.01582    2.33258
  6 O    -0.00000    0.00219   -3.02017
  7 Mo    0.00000   -0.17095   -0.17946
  8 Mo   -0.00000    0.05460   -0.17161
  9 O     2.62257    0.01951   -0.24508
 10 O    -2.62257    0.01951   -0.24508
 11 O     0.00000   -0.02672    2.21395
 12 O    -0.00000    0.01091    0.02182
 13 Mo    0.00000   -0.11338   -0.00532
 14 Mo   -0.00000    0.01895    0.01048
 15 O     0.01869   -0.00252    0.00490
 16 O    -0.01869   -0.00252    0.00490
 17 O     0.00000   -0.09536    0.32721
 18 O     0.00000   -0.02228   -0.04381
 19 Mo    0.00000   -0.02796    0.20583
 20 Mo   -0.00000    0.21378   -1.02750
 21 O    -0.11175    0.14651    0.16741
 22 O     0.11175    0.14651    0.16741
 23 O     0.00000   -0.11793   -0.07577
 24 O     0.00000   -0.00218    0.77915
 25 Mo    0.00000   -0.00793   -3.10829
 26 Mo    0.00000   -0.00270    2.35795
 27 O     2.47583    0.00083   -0.42538
 28 O    -2.47583    0.00083   -0.42538
 29 O    -0.00000    0.00753    2.31603
 30 O     0.00000   -0.01895   -3.00072
 31 Mo   -0.00000    0.26236   -0.08743
 32 Mo    0.00000   -0.01477    0.02126
 33 O     2.61655   -0.02815   -0.26791
 34 O    -2.61655   -0.02815   -0.26791
 35 O    -0.00000    0.03785    2.20417
 36 O     0.00000   -0.02993    0.04616
 37 Mo   -0.00000    0.15866    0.05052
 38 Mo    0.00000   -0.01726    0.07846
 39 O    -0.00091   -0.02008   -0.00360
 40 O     0.00091   -0.02008   -0.00360
 41 O     0.00000   -0.08360   -0.10017
 42 O    -0.00000    0.01232   -0.07332
 43 Mo   -0.00000    0.04142   -0.19009
 44 Mo    0.00000   -0.51470   -2.35010
 45 O     0.05818   -0.18766    0.31097
 46 O    -0.05818   -0.18766    0.31097
 47 O    -0.00000    0.04089   -0.06261
 48 O     0.00000   -0.00225    0.77319
 49 Mo   -0.00000    0.01661   -3.09405
 50 Mo   -0.00000    0.00471    2.33978
 51 O     2.47122   -0.00051   -0.42643
 52 O    -2.47122   -0.00051   -0.42643
 53 O    -0.00000    0.02327    2.33055
 54 O    -0.00000    0.00622   -2.99425
 55 Mo    0.00000   -0.03209    0.12643
 56 Mo    0.00000   -0.01279   -0.05486
 57 O     2.60167    0.02881   -0.27680
 58 O    -2.60167    0.02881   -0.27680
 59 O     0.00000   -0.06375    2.45722
 60 O     0.00000    0.00783    0.03353
 61 Mo   -0.00000    0.03491    0.00171
 62 Mo    0.00000   -0.01542   -0.02221
 63 O     0.00193    0.01413   -0.00482
 64 O    -0.00193    0.01413   -0.00482
 65 O    -0.00000    0.04160   -0.05363
 66 O    -0.00000    0.02756   -0.00187
 67 Mo    0.00000   -0.01097    0.07747
 68 Mo    0.00000   -0.04650    0.35890
 69 O    -0.02381   -0.04072    0.48136
 70 O     0.02381   -0.04072    0.48136
 71 O    -0.00000    0.04490   -0.16969
 72 O     0.00000   -0.12498    0.04913
 73 N     0.00000   -0.05434    0.01269
 74 O    -0.00000    0.07389    0.75199
 75 N    -0.00000    0.59503    0.18301

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    2.517892   26.810282    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.299398   25.671151    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.870502   25.589401    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.888966   24.836484    ( 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  07:40:42  -2.47   +inf  -638.843526    3      1      
iter:   2  07:43:06  -3.17  -3.04  -639.208717    3      1      
iter:   3  07:45:30  -3.56  -2.33  -638.838567    3      1      
iter:   4  07:47:54  -3.99  -3.65  -638.835562    3      1      
iter:   5  07:50:18  -4.10  -3.46  -638.836125    3      1      
iter:   6  07:52:42  -4.32  -3.87  -638.836794    2      1      
iter:   7  07:55:06  -4.66  -3.76  -638.835379    3      1      
iter:   8  07:57:31  -5.19  -3.98  -638.836098    2      1      
iter:   9  07:59:55  -5.21  -4.10  -638.835734    2      1      
iter:  10  08:02:19  -5.48  -4.32  -638.836213    3      1      
iter:  11  08:04:42  -5.82  -4.15  -638.835881    3      1      
iter:  12  08:07:06  -5.92  -4.13  -638.835780    3      1      
iter:  13  08:09:30  -6.37  -4.54  -638.835808    2      1      
iter:  14  08:11:54  -6.67  -4.60  -638.835896    2      1      
iter:  15  08:14:18  -6.39  -4.55  -638.835260    2      1      
iter:  16  08:16:43  -6.84  -4.14  -638.835755    1      1      
iter:  17  08:19:07  -7.13  -5.00  -638.835779    2      1      
iter:  18  08:21:31  -7.42  -5.04  -638.835710    2      1      

Converged after 18 iterations.

Dipole moment: (-59.247446, -45.474481, -0.422091) |e|*Ang

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

Kinetic:       +219.440343
Potential:     -428.184320
External:        +0.000000
XC:            -442.831337
Entropy (-ST):   -1.332025
Local:          +13.405617
--------------------------
Free energy:   -639.501723
Extrapolated:  -638.835710

Fermi level: -5.26223

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.13404    0.04827
  0   322     -5.09649    0.03558
  0   323     -5.07529    0.02969
  0   324     -5.02049    0.01819

  1   321     -5.36962    0.33126
  1   322     -5.35612    0.31950
  1   323     -5.34757    0.31168
  1   324     -5.27987    0.24177



Forces in eV/Ang:
  0 O    -0.00000    0.00898    0.78682
  1 Mo    0.00000   -0.02364   -3.06946
  2 Mo    0.00000   -0.00329    2.34885
  3 O     2.47202    0.00070   -0.42401
  4 O    -2.47202    0.00070   -0.42401
  5 O     0.00000   -0.01577    2.33286
  6 O    -0.00000    0.00220   -3.01977
  7 Mo    0.00000   -0.17096   -0.17902
  8 Mo   -0.00000    0.05437   -0.17097
  9 O     2.62251    0.01954   -0.24490
 10 O    -2.62251    0.01954   -0.24490
 11 O     0.00000   -0.02675    2.21380
 12 O    -0.00000    0.01050    0.02144
 13 Mo    0.00000   -0.11459   -0.00559
 14 Mo   -0.00000    0.01877    0.01031
 15 O     0.01844   -0.00247    0.00513
 16 O    -0.01844   -0.00247    0.00513
 17 O     0.00000   -0.09308    0.32927
 18 O     0.00000   -0.02211   -0.04382
 19 Mo    0.00000   -0.02761    0.20669
 20 Mo   -0.00000    0.21211   -1.03483
 21 O    -0.11246    0.14698    0.16730
 22 O     0.11246    0.14698    0.16730
 23 O     0.00000   -0.11797   -0.07680
 24 O     0.00000   -0.00216    0.77911
 25 Mo    0.00000   -0.00793   -3.10783
 26 Mo    0.00000   -0.00270    2.35848
 27 O     2.47616    0.00083   -0.42519
 28 O    -2.47616    0.00083   -0.42519
 29 O    -0.00000    0.00752    2.31615
 30 O     0.00000   -0.01900   -3.00025
 31 Mo   -0.00000    0.26241   -0.08697
 32 Mo    0.00000   -0.01465    0.02226
 33 O     2.61638   -0.02817   -0.26774
 34 O    -2.61638   -0.02817   -0.26774
 35 O    -0.00000    0.03785    2.20390
 36 O     0.00000   -0.02979    0.04513
 37 Mo   -0.00000    0.15961    0.05021
 38 Mo    0.00000   -0.01748    0.07865
 39 O    -0.00135   -0.02019   -0.00335
 40 O     0.00135   -0.02019   -0.00335
 41 O     0.00000   -0.07829   -0.10641
 42 O    -0.00000    0.01198   -0.07301
 43 Mo   -0.00000    0.04092   -0.19143
 44 Mo    0.00000   -0.51726   -2.41557
 45 O     0.05593   -0.18944    0.31528
 46 O    -0.05593   -0.18944    0.31528
 47 O    -0.00000    0.04022   -0.06299
 48 O     0.00000   -0.00225    0.77311
 49 Mo   -0.00000    0.01661   -3.09362
 50 Mo   -0.00000    0.00470    2.34033
 51 O     2.47154   -0.00049   -0.42624
 52 O    -2.47154   -0.00049   -0.42624
 53 O    -0.00000    0.02326    2.33081
 54 O    -0.00000    0.00628   -2.99390
 55 Mo    0.00000   -0.03209    0.12686
 56 Mo    0.00000   -0.01268   -0.05396
 57 O     2.60161    0.02883   -0.27662
 58 O    -2.60161    0.02883   -0.27662
 59 O     0.00000   -0.06377    2.45706
 60 O    -0.00000    0.00903    0.03275
 61 Mo   -0.00000    0.02976    0.00321
 62 Mo    0.00000   -0.01515   -0.02152
 63 O     0.00148    0.01435   -0.00497
 64 O    -0.00148    0.01435   -0.00497
 65 O    -0.00000    0.04298   -0.05268
 66 O    -0.00000    0.02812   -0.00225
 67 Mo    0.00000   -0.00974    0.07925
 68 Mo    0.00000   -0.05027    0.36043
 69 O    -0.02216   -0.03968    0.48041
 70 O     0.02216   -0.03968    0.48041
 71 O    -0.00000    0.04461   -0.17195
 72 O     0.00000   -0.10234    0.06285
 73 N    -0.00000    0.01572   -0.02234
 74 O    -0.00000    0.08145    0.77252
 75 N    -0.00000    0.64170    0.22849

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    2.546251   26.811154    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.318802   25.674418    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.880987   25.588527    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.899985   24.835106    ( 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  08:31:31  -2.50   +inf  -638.846264    3      1      
iter:   2  08:33:54  -3.31  -3.19  -638.990424    3      1      
iter:   3  08:36:19  -3.75  -2.52  -638.839844    3      1      
iter:   4  08:38:42  -4.20  -3.34  -638.842676    3      1      
iter:   5  08:41:06  -4.05  -3.57  -638.839080    3      1      
iter:   6  08:43:29  -4.62  -3.83  -638.839349    2      1      
iter:   7  08:45:53  -4.75  -4.04  -638.838918    3      1      
iter:   8  08:48:17  -4.90  -4.00  -638.841573    3      1      
iter:   9  08:50:41  -5.15  -3.51  -638.839070    3      1      
iter:  10  08:53:05  -5.45  -4.39  -638.839207    2      1      
iter:  11  08:55:29  -5.74  -4.45  -638.838705    2      1      
iter:  12  08:57:53  -5.93  -4.14  -638.839280    2      1      
iter:  13  09:00:16  -6.52  -4.49  -638.839129    2      1      
iter:  14  09:02:40  -6.61  -4.66  -638.839376    2      1      
iter:  15  09:05:03  -6.60  -4.26  -638.838851    2      1      
iter:  16  09:07:28  -6.84  -4.28  -638.838916    2      1      
iter:  17  09:09:51  -7.08  -4.66  -638.839080    2      1      
iter:  18  09:12:13  -7.48  -4.98  -638.839041    2      1      

Converged after 18 iterations.

Dipole moment: (-59.247520, -45.476590, -0.424682) |e|*Ang

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

Kinetic:       +219.763219
Potential:     -428.427774
External:        +0.000000
XC:            -442.911811
Entropy (-ST):   -1.331781
Local:          +13.403215
--------------------------
Free energy:   -639.504932
Extrapolated:  -638.839041

Fermi level: -5.26465

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.13652    0.04829
  0   322     -5.09891    0.03558
  0   323     -5.07767    0.02968
  0   324     -5.02208    0.01805

  1   321     -5.37199    0.33122
  1   322     -5.35853    0.31949
  1   323     -5.35025    0.31192
  1   324     -5.28239    0.24188



Forces in eV/Ang:
  0 O    -0.00000    0.00898    0.78680
  1 Mo    0.00000   -0.02363   -3.06927
  2 Mo    0.00000   -0.00330    2.34914
  3 O     2.47226    0.00071   -0.42382
  4 O    -2.47226    0.00071   -0.42382
  5 O     0.00000   -0.01572    2.33314
  6 O    -0.00000    0.00220   -3.01959
  7 Mo    0.00000   -0.17097   -0.17940
  8 Mo   -0.00000    0.05414   -0.17098
  9 O     2.62264    0.01958   -0.24505
 10 O    -2.62264    0.01958   -0.24505
 11 O     0.00000   -0.02679    2.21383
 12 O    -0.00000    0.01017    0.02133
 13 Mo    0.00000   -0.11599   -0.00633
 14 Mo   -0.00000    0.01878    0.00998
 15 O     0.01855   -0.00240    0.00503
 16 O    -0.01855   -0.00240    0.00503
 17 O     0.00000   -0.09022    0.33093
 18 O     0.00000   -0.02183   -0.04351
 19 Mo    0.00000   -0.02715    0.20901
 20 Mo   -0.00000    0.20975   -1.03859
 21 O    -0.11336    0.14724    0.16754
 22 O     0.11336    0.14724    0.16754
 23 O     0.00000   -0.11845   -0.07717
 24 O     0.00000   -0.00215    0.77909
 25 Mo    0.00000   -0.00796   -3.10761
 26 Mo    0.00000   -0.00271    2.35879
 27 O     2.47639    0.00082   -0.42500
 28 O    -2.47639    0.00082   -0.42500
 29 O    -0.00000    0.00751    2.31623
 30 O     0.00000   -0.01901   -3.00000
 31 Mo   -0.00000    0.26245   -0.08731
 32 Mo    0.00000   -0.01452    0.02263
 33 O     2.61637   -0.02820   -0.26789
 34 O    -2.61637   -0.02820   -0.26789
 35 O    -0.00000    0.03784    2.20402
 36 O     0.00000   -0.02968    0.04426
 37 Mo   -0.00000    0.16037    0.04934
 38 Mo    0.00000   -0.01766    0.07858
 39 O    -0.00155   -0.02022   -0.00335
 40 O     0.00155   -0.02022   -0.00335
 41 O     0.00000   -0.07274   -0.11182
 42 O    -0.00000    0.01182   -0.07276
 43 Mo   -0.00000    0.04053   -0.19245
 44 Mo    0.00000   -0.51842   -2.47457
 45 O     0.05225   -0.19013    0.31983
 46 O    -0.05225   -0.19013    0.31983
 47 O    -0.00000    0.03950   -0.06333
 48 O     0.00000   -0.00226    0.77307
 49 Mo   -0.00000    0.01662   -3.09343
 50 Mo   -0.00000    0.00470    2.34068
 51 O     2.47178   -0.00048   -0.42605
 52 O    -2.47178   -0.00048   -0.42605
 53 O    -0.00000    0.02324    2.33108
 54 O    -0.00000    0.00632   -2.99375
 55 Mo    0.00000   -0.03210    0.12650
 56 Mo    0.00000   -0.01257   -0.05364
 57 O     2.60173    0.02886   -0.27676
 58 O    -2.60173    0.02886   -0.27676
 59 O     0.00000   -0.06377    2.45713
 60 O    -0.00000    0.01030    0.03206
 61 Mo   -0.00000    0.02447    0.00457
 62 Mo    0.00000   -0.01516   -0.02122
 63 O     0.00125    0.01447   -0.00531
 64 O    -0.00125    0.01447   -0.00531
 65 O    -0.00000    0.04437   -0.05163
 66 O    -0.00000    0.02851   -0.00282
 67 Mo    0.00000   -0.00849    0.08137
 68 Mo    0.00000   -0.05463    0.36390
 69 O    -0.02075   -0.03922    0.47766
 70 O     0.02075   -0.03922    0.47766
 71 O    -0.00000    0.04457   -0.17365
 72 O     0.00000   -0.14069    0.19102
 73 N     0.00000   -0.12562    0.01076
 74 O    -0.00000    0.10769    0.77923
 75 N    -0.00000    0.73383    0.23571

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    2.571518   26.814226    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.335024   25.678972    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.891832   25.586925    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.911906   24.833836    ( 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  09:23:58  -2.57   +inf  -638.846755    3      1      
iter:   2  09:26:22  -3.45  -3.45  -638.853980    3      1      
iter:   3  09:28:47  -3.94  -2.94  -638.849212    3      1      
iter:   4  09:31:11  -4.27  -3.27  -638.845243    3      1      
iter:   5  09:33:35  -4.34  -3.50  -638.843075    3      1      
iter:   6  09:35:59  -4.33  -3.62  -638.841981    3      1      
iter:   7  09:38:23  -4.86  -3.89  -638.842188    2      1      
iter:   8  09:40:47  -4.96  -4.27  -638.841795    2      1      
iter:   9  09:43:11  -5.23  -4.22  -638.843120    2      1      
iter:  10  09:45:34  -5.58  -3.89  -638.842161    2      1      
iter:  11  09:47:58  -6.15  -4.66  -638.842135    2      1      
iter:  12  09:50:22  -6.41  -4.70  -638.842228    2      1      
iter:  13  09:52:46  -6.80  -4.74  -638.842171    2      1      
iter:  14  09:55:10  -6.97  -4.63  -638.842204    2      1      
iter:  15  09:57:34  -6.94  -4.84  -638.842268    2      1      
iter:  16  09:59:59  -7.02  -4.68  -638.841775    2      1      
iter:  17  10:02:22  -7.36  -4.22  -638.842095    2      1      
iter:  18  10:04:45  -7.54  -4.92  -638.842173    2      1      

Converged after 18 iterations.

Dipole moment: (-59.247578, -45.478489, -0.424960) |e|*Ang

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

Kinetic:       +219.986843
Potential:     -428.605248
External:        +0.000000
XC:            -442.963001
Entropy (-ST):   -1.331817
Local:          +13.405141
--------------------------
Free energy:   -639.508082
Extrapolated:  -638.842173

Fermi level: -5.26511

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.13682    0.04824
  0   322     -5.09932    0.03557
  0   323     -5.07804    0.02966
  0   324     -5.02207    0.01797

  1   321     -5.37246    0.33123
  1   322     -5.35893    0.31945
  1   323     -5.35110    0.31229
  1   324     -5.28273    0.24175



Forces in eV/Ang:
  0 O    -0.00000    0.00899    0.78683
  1 Mo    0.00000   -0.02363   -3.07010
  2 Mo    0.00000   -0.00329    2.34831
  3 O     2.47190    0.00073   -0.42421
  4 O    -2.47190    0.00073   -0.42421
  5 O     0.00000   -0.01567    2.33260
  6 O    -0.00000    0.00222   -3.02035
  7 Mo    0.00000   -0.17093   -0.17975
  8 Mo   -0.00000    0.05389   -0.17102
  9 O     2.62281    0.01963   -0.24535
 10 O    -2.62281    0.01963   -0.24535
 11 O     0.00000   -0.02676    2.21383
 12 O    -0.00000    0.00991    0.02094
 13 Mo    0.00000   -0.11756   -0.00694
 14 Mo   -0.00000    0.01879    0.00967
 15 O     0.01875   -0.00235    0.00518
 16 O    -0.01875   -0.00235    0.00518
 17 O     0.00000   -0.08746    0.33228
 18 O     0.00000   -0.02155   -0.04296
 19 Mo    0.00000   -0.02679    0.21089
 20 Mo   -0.00000    0.20806   -1.04288
 21 O    -0.11418    0.14759    0.16814
 22 O     0.11418    0.14759    0.16814
 23 O     0.00000   -0.11871   -0.07744
 24 O     0.00000   -0.00214    0.77911
 25 Mo    0.00000   -0.00799   -3.10842
 26 Mo    0.00000   -0.00272    2.35798
 27 O     2.47600    0.00082   -0.42539
 28 O    -2.47600    0.00082   -0.42539
 29 O    -0.00000    0.00749    2.31552
 30 O     0.00000   -0.01900   -3.00071
 31 Mo   -0.00000    0.26250   -0.08758
 32 Mo    0.00000   -0.01439    0.02300
 33 O     2.61639   -0.02820   -0.26823
 34 O    -2.61639   -0.02820   -0.26823
 35 O    -0.00000    0.03785    2.20419
 36 O     0.00000   -0.02958    0.04306
 37 Mo   -0.00000    0.16090    0.04868
 38 Mo    0.00000   -0.01775    0.07831
 39 O    -0.00159   -0.02022   -0.00302
 40 O     0.00159   -0.02022   -0.00302
 41 O     0.00000   -0.06653   -0.11789
 42 O    -0.00000    0.01152   -0.07207
 43 Mo   -0.00000    0.04031   -0.19252
 44 Mo    0.00000   -0.52556   -2.52757
 45 O     0.04916   -0.19187    0.32625
 46 O    -0.04916   -0.19187    0.32625
 47 O    -0.00000    0.03833   -0.06265
 48 O     0.00000   -0.00228    0.77309
 49 Mo   -0.00000    0.01661   -3.09428
 50 Mo   -0.00000    0.00469    2.33989
 51 O     2.47140   -0.00049   -0.42644
 52 O    -2.47140   -0.00049   -0.42644
 53 O    -0.00000    0.02322    2.33050
 54 O    -0.00000    0.00631   -2.99457
 55 Mo    0.00000   -0.03214    0.12622
 56 Mo    0.00000   -0.01245   -0.05324
 57 O     2.60188    0.02886   -0.27708
 58 O    -2.60188    0.02886   -0.27708
 59 O     0.00000   -0.06381    2.45723
 60 O    -0.00000    0.01152    0.03106
 61 Mo   -0.00000    0.01896    0.00626
 62 Mo    0.00000   -0.01526   -0.02084
 63 O     0.00111    0.01457   -0.00541
 64 O    -0.00111    0.01457   -0.00541
 65 O    -0.00000    0.04586   -0.05099
 66 O    -0.00000    0.02907   -0.00341
 67 Mo    0.00000   -0.00786    0.08319
 68 Mo    0.00000   -0.05853    0.36712
 69 O    -0.01903   -0.03795    0.47752
 70 O     0.01903   -0.03795    0.47752
 71 O    -0.00000    0.04504   -0.17467
 72 O     0.00000   -0.13872    0.14136
 73 N     0.00000   -0.11783    0.03734
 74 O    -0.00000    0.17936    0.78767
 75 N    -0.00000    0.66880    0.23506

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    2.589632   26.814933    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.354196   25.679784    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.911922   25.580751    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.926614   24.835482    ( 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  10:14:46  -2.53   +inf  -638.848018    3      1      
iter:   2  10:17:10  -3.41  -3.45  -638.855304    3      1      
iter:   3  10:19:35  -3.93  -3.27  -638.848593    3      1      
iter:   4  10:21:59  -4.23  -3.21  -638.860081    3      1      
iter:   5  10:24:24  -4.19  -3.08  -638.846992    3      1      
iter:   6  10:26:48  -4.40  -3.98  -638.846612    2      1      
iter:   7  10:29:13  -4.61  -4.09  -638.846274    2      1      
iter:   8  10:31:37  -5.02  -4.20  -638.847336    3      1      
iter:   9  10:34:01  -5.27  -3.94  -638.845962    2      1      
iter:  10  10:36:25  -5.56  -4.02  -638.846384    3      1      
iter:  11  10:38:49  -5.76  -3.92  -638.846727    3      1      
iter:  12  10:41:13  -6.10  -4.22  -638.846761    2      1      
iter:  13  10:43:37  -6.20  -4.42  -638.846453    2      1      
iter:  14  10:46:01  -6.55  -4.80  -638.846679    2      1      
iter:  15  10:48:25  -6.91  -4.51  -638.846521    2      1      
iter:  16  10:50:50  -6.84  -4.69  -638.846452    2      1      
iter:  17  10:53:13  -7.05  -4.65  -638.846481    2      1      
iter:  18  10:55:36  -7.43  -4.90  -638.846507    2      1      

Converged after 18 iterations.

Dipole moment: (-59.247625, -45.480785, -0.426625) |e|*Ang

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

Kinetic:       +220.120296
Potential:     -428.701924
External:        +0.000000
XC:            -443.001335
Entropy (-ST):   -1.331806
Local:          +13.402360
--------------------------
Free energy:   -639.512410
Extrapolated:  -638.846507

Fermi level: -5.26669

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.13838    0.04823
  0   322     -5.10129    0.03568
  0   323     -5.07953    0.02964
  0   324     -5.02350    0.01795

  1   321     -5.37390    0.33111
  1   322     -5.36042    0.31936
  1   323     -5.35291    0.31250
  1   324     -5.28433    0.24177



Forces in eV/Ang:
  0 O    -0.00000    0.00900    0.78692
  1 Mo    0.00000   -0.02358   -3.06980
  2 Mo    0.00000   -0.00329    2.34864
  3 O     2.47209    0.00073   -0.42400
  4 O    -2.47209    0.00073   -0.42400
  5 O     0.00000   -0.01561    2.33311
  6 O    -0.00000    0.00222   -3.01959
  7 Mo    0.00000   -0.17094   -0.17957
  8 Mo   -0.00000    0.05365   -0.17087
  9 O     2.62268    0.01969   -0.24519
 10 O    -2.62268    0.01969   -0.24519
 11 O     0.00000   -0.02678    2.21370
 12 O    -0.00000    0.00977    0.02092
 13 Mo    0.00000   -0.11924   -0.00793
 14 Mo   -0.00000    0.01879    0.00950
 15 O     0.01873   -0.00232    0.00522
 16 O    -0.01873   -0.00232    0.00522
 17 O     0.00000   -0.08473    0.33397
 18 O     0.00000   -0.02110   -0.04268
 19 Mo    0.00000   -0.02700    0.21208
 20 Mo   -0.00000    0.20746   -1.04118
 21 O    -0.11486    0.14781    0.16721
 22 O     0.11486    0.14781    0.16721
 23 O     0.00000   -0.11910   -0.07830
 24 O     0.00000   -0.00212    0.77926
 25 Mo    0.00000   -0.00806   -3.10809
 26 Mo    0.00000   -0.00272    2.35829
 27 O     2.47616    0.00083   -0.42518
 28 O    -2.47616    0.00083   -0.42518
 29 O    -0.00000    0.00749    2.31576
 30 O     0.00000   -0.01901   -2.99991
 31 Mo   -0.00000    0.26256   -0.08738
 32 Mo    0.00000   -0.01420    0.02352
 33 O     2.61612   -0.02822   -0.26806
 34 O    -2.61612   -0.02822   -0.26806
 35 O    -0.00000    0.03785    2.20412
 36 O     0.00000   -0.02952    0.04240
 37 Mo   -0.00000    0.16082    0.04770
 38 Mo    0.00000   -0.01802    0.07791
 39 O    -0.00185   -0.02022   -0.00278
 40 O     0.00185   -0.02022   -0.00278
 41 O     0.00000   -0.06216   -0.12075
 42 O    -0.00000    0.01122   -0.07153
 43 Mo   -0.00000    0.04026   -0.19496
 44 Mo    0.00000   -0.52196   -2.53927
 45 O     0.04544   -0.19004    0.33330
 46 O    -0.04544   -0.19004    0.33330
 47 O    -0.00000    0.03750   -0.06251
 48 O     0.00000   -0.00231    0.77321
 49 Mo   -0.00000    0.01661   -3.09401
 50 Mo   -0.00000    0.00467    2.34027
 51 O     2.47155   -0.00050   -0.42624
 52 O    -2.47155   -0.00050   -0.42624
 53 O    -0.00000    0.02318    2.33092
 54 O    -0.00000    0.00635   -2.99386
 55 Mo    0.00000   -0.03218    0.12638
 56 Mo    0.00000   -0.01243   -0.05262
 57 O     2.60175    0.02888   -0.27690
 58 O    -2.60175    0.02888   -0.27690
 59 O     0.00000   -0.06381    2.45715
 60 O    -0.00000    0.01261    0.03025
 61 Mo   -0.00000    0.01474    0.00771
 62 Mo    0.00000   -0.01509   -0.02058
 63 O     0.00092    0.01467   -0.00563
 64 O    -0.00092    0.01467   -0.00563
 65 O    -0.00000    0.04823   -0.05045
 66 O    -0.00000    0.02967   -0.00375
 67 Mo    0.00000   -0.00567    0.08427
 68 Mo    0.00000   -0.06578    0.37208
 69 O    -0.01691   -0.03892    0.47406
 70 O     0.01691   -0.03892    0.47406
 71 O    -0.00000    0.04472   -0.17651
 72 O     0.00000   -0.11558    0.19157
 73 N     0.00000   -0.11453   -0.02699
 74 O    -0.00000    0.18416    0.83702
 75 N    -0.00000    0.69792    0.17050

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    2.580228   26.815932    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.354673   25.677881    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.919652   25.576338    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.929185   24.838297    ( 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  11:05:09  -3.24   +inf  -638.846864    3      1      
iter:   2  11:07:33  -3.86  -3.66  -638.850687    3      1      
iter:   3  11:09:57  -4.18  -3.25  -638.858761    3      1      
iter:   4  11:12:22  -4.50  -3.15  -638.846523    2      1      
iter:   5  11:14:45  -4.77  -3.71  -638.847204    3      1      
iter:   6  11:17:10  -5.05  -4.14  -638.847557    2      1      
iter:   7  11:19:33  -5.26  -4.21  -638.846927    2      1      
iter:   8  11:21:58  -5.39  -4.08  -638.847563    2      1      
iter:   9  11:24:22  -5.70  -4.30  -638.847271    2      1      
iter:  10  11:26:46  -6.09  -4.57  -638.847440    2      1      
iter:  11  11:29:10  -6.34  -4.53  -638.847360    2      1      
iter:  12  11:31:34  -6.64  -4.65  -638.847280    2      1      
iter:  13  11:33:58  -6.99  -4.90  -638.847379    2      1      
iter:  14  11:36:22  -7.16  -4.90  -638.847294    2      1      
iter:  15  11:38:46  -7.13  -4.97  -638.847330    2      1      
iter:  16  11:41:10  -7.40  -5.06  -638.847294    2      1      

Converged after 16 iterations.

Dipole moment: (-59.247624, -45.479272, -0.429096) |e|*Ang

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

Kinetic:       +219.850636
Potential:     -428.490097
External:        +0.000000
XC:            -442.947006
Entropy (-ST):   -1.332070
Local:          +13.405208
--------------------------
Free energy:   -639.513330
Extrapolated:  -638.847294

Fermi level: -5.26901

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.14074    0.04824
  0   322     -5.10415    0.03584
  0   323     -5.08182    0.02963
  0   324     -5.02639    0.01804

  1   321     -5.37614    0.33104
  1   322     -5.36269    0.31931
  1   323     -5.35511    0.31239
  1   324     -5.28662    0.24173



Forces in eV/Ang:
  0 O    -0.00000    0.00897    0.78688
  1 Mo    0.00000   -0.02352   -3.06937
  2 Mo    0.00000   -0.00330    2.34910
  3 O     2.47198    0.00072   -0.42380
  4 O    -2.47198    0.00072   -0.42380
  5 O     0.00000   -0.01563    2.33326
  6 O    -0.00000    0.00219   -3.01949
  7 Mo    0.00000   -0.17093   -0.17955
  8 Mo   -0.00000    0.05365   -0.17071
  9 O     2.62260    0.01969   -0.24514
 10 O    -2.62260    0.01969   -0.24514
 11 O     0.00000   -0.02681    2.21374
 12 O    -0.00000    0.01001    0.02114
 13 Mo    0.00000   -0.11938   -0.00892
 14 Mo   -0.00000    0.01877    0.00930
 15 O     0.01845   -0.00235    0.00511
 16 O    -0.01845   -0.00235    0.00511
 17 O     0.00000   -0.08467    0.33322
 18 O     0.00000   -0.02108   -0.04328
 19 Mo    0.00000   -0.02743    0.21274
 20 Mo   -0.00000    0.20898   -1.03274
 21 O    -0.11479    0.14775    0.16671
 22 O     0.11479    0.14775    0.16671
 23 O     0.00000   -0.11950   -0.07890
 24 O     0.00000   -0.00211    0.77925
 25 Mo    0.00000   -0.00812   -3.10764
 26 Mo    0.00000   -0.00272    2.35873
 27 O     2.47607    0.00080   -0.42498
 28 O    -2.47607    0.00080   -0.42498
 29 O    -0.00000    0.00750    2.31593
 30 O     0.00000   -0.01902   -2.99978
 31 Mo   -0.00000    0.26254   -0.08736
 32 Mo    0.00000   -0.01416    0.02360
 33 O     2.61606   -0.02824   -0.26797
 34 O    -2.61606   -0.02824   -0.26797
 35 O    -0.00000    0.03785    2.20410
 36 O     0.00000   -0.02963    0.04271
 37 Mo   -0.00000    0.16018    0.04691
 38 Mo    0.00000   -0.01799    0.07751
 39 O    -0.00205   -0.02023   -0.00288
 40 O     0.00205   -0.02023   -0.00288
 41 O     0.00000   -0.06348   -0.11768
 42 O    -0.00000    0.01148   -0.07182
 43 Mo   -0.00000    0.04074   -0.19516
 44 Mo    0.00000   -0.51437   -2.50255
 45 O     0.04477   -0.18702    0.33437
 46 O    -0.04477   -0.18702    0.33437
 47 O    -0.00000    0.03757   -0.06230
 48 O     0.00000   -0.00230    0.77320
 49 Mo   -0.00000    0.01663   -3.09358
 50 Mo   -0.00000    0.00469    2.34071
 51 O     2.47146   -0.00047   -0.42604
 52 O    -2.47146   -0.00047   -0.42604
 53 O    -0.00000    0.02320    2.33104
 54 O    -0.00000    0.00639   -2.99376
 55 Mo    0.00000   -0.03218    0.12637
 56 Mo    0.00000   -0.01249   -0.05243
 57 O     2.60169    0.02889   -0.27683
 58 O    -2.60169    0.02889   -0.27683
 59 O     0.00000   -0.06378    2.45714
 60 O    -0.00000    0.01236    0.03034
 61 Mo   -0.00000    0.01603    0.00725
 62 Mo    0.00000   -0.01503   -0.02090
 63 O     0.00078    0.01467   -0.00571
 64 O    -0.00078    0.01467   -0.00571
 65 O    -0.00000    0.04856   -0.05084
 66 O    -0.00000    0.02961   -0.00391
 67 Mo    0.00000   -0.00541    0.08375
 68 Mo    0.00000   -0.06732    0.37371
 69 O    -0.01635   -0.04057    0.47139
 70 O     0.01635   -0.04057    0.47139
 71 O    -0.00000    0.04492   -0.17679
 72 O     0.00000   -0.11250    0.13449
 73 N     0.00000   -0.08918    0.03116
 74 O    -0.00000    0.18365    0.88136
 75 N    -0.00000    0.65852    0.12687

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    2.576535   26.824032    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.366248   25.679979    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.936820   25.569705    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.935064   24.846089    ( 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  11:47:09  -2.65   +inf  -638.887585    4      1      
iter:   2  11:49:33  -2.97  -2.84  -639.491112    4      1      
iter:   3  11:51:58  -3.22  -2.18  -638.942503    4      1      
iter:   4  11:54:22  -3.58  -2.66  -638.857963    3      1      
iter:   5  11:56:46  -4.03  -3.14  -638.849953    3      1      
iter:   6  11:59:09  -4.32  -3.72  -638.848730    2      1      
iter:   7  12:01:34  -4.54  -3.87  -638.848600    3      1      
iter:   8  12:03:59  -4.66  -3.99  -638.847917    2      1      
iter:   9  12:06:23  -5.04  -3.93  -638.850216    2      1      
iter:  10  12:08:47  -5.32  -3.65  -638.848136    2      1      
iter:  11  12:11:10  -5.46  -4.12  -638.848323    2      1      
iter:  12  12:13:34  -5.81  -4.09  -638.848434    3      1      
iter:  13  12:15:58  -5.88  -4.24  -638.848249    2      1      
iter:  14  12:18:21  -6.12  -4.46  -638.848178    2      1      
iter:  15  12:20:45  -6.38  -4.72  -638.847967    2      1      
iter:  16  12:23:09  -6.78  -4.48  -638.848499    2      1      
iter:  17  12:25:33  -6.88  -4.32  -638.848155    2      1      
iter:  18  12:27:58  -7.00  -4.96  -638.848223    2      1      
iter:  19  12:30:21  -7.27  -4.69  -638.848246    2      1      
iter:  20  12:32:44  -7.43  -4.91  -638.848214    2      1      

Converged after 20 iterations.

Dipole moment: (-59.247656, -45.473153, -0.443844) |e|*Ang

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

Kinetic:       +219.086850
Potential:     -427.875261
External:        +0.000000
XC:            -442.801935
Entropy (-ST):   -1.332148
Local:          +13.408207
--------------------------
Free energy:   -639.514288
Extrapolated:  -638.848214

Fermi level: -5.28333

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.15503    0.04823
  0   322     -5.11959    0.03618
  0   323     -5.09608    0.02961
  0   324     -5.04147    0.01817

  1   321     -5.39055    0.33112
  1   322     -5.37706    0.31936
  1   323     -5.36935    0.31231
  1   324     -5.30090    0.24170



Forces in eV/Ang:
  0 O    -0.00000    0.00896    0.78739
  1 Mo    0.00000   -0.02346   -3.07086
  2 Mo    0.00000   -0.00330    2.34803
  3 O     2.47167    0.00069   -0.42421
  4 O    -2.47167    0.00069   -0.42421
  5 O     0.00000   -0.01565    2.33324
  6 O    -0.00000    0.00219   -3.01987
  7 Mo    0.00000   -0.17096   -0.17923
  8 Mo   -0.00000    0.05374   -0.17069
  9 O     2.62292    0.01969   -0.24496
 10 O    -2.62292    0.01969   -0.24496
 11 O     0.00000   -0.02678    2.21414
 12 O    -0.00000    0.01055    0.02181
 13 Mo    0.00000   -0.12010   -0.00929
 14 Mo   -0.00000    0.01881    0.01037
 15 O     0.01844   -0.00249    0.00547
 16 O    -0.01844   -0.00249    0.00547
 17 O     0.00000   -0.08465    0.33496
 18 O     0.00000   -0.02072   -0.04322
 19 Mo    0.00000   -0.02731    0.21779
 20 Mo   -0.00000    0.21335   -1.01701
 21 O    -0.11563    0.14741    0.16536
 22 O     0.11563    0.14741    0.16536
 23 O     0.00000   -0.12019   -0.08537
 24 O     0.00000   -0.00208    0.77983
 25 Mo    0.00000   -0.00823   -3.10913
 26 Mo    0.00000   -0.00270    2.35767
 27 O     2.47578    0.00082   -0.42539
 28 O    -2.47578    0.00082   -0.42539
 29 O    -0.00000    0.00753    2.31584
 30 O     0.00000   -0.01900   -3.00022
 31 Mo   -0.00000    0.26257   -0.08703
 32 Mo    0.00000   -0.01410    0.02361
 33 O     2.61640   -0.02821   -0.26776
 34 O    -2.61640   -0.02821   -0.26776
 35 O    -0.00000    0.03783    2.20474
 36 O     0.00000   -0.02983    0.04333
 37 Mo   -0.00000    0.15887    0.04617
 38 Mo    0.00000   -0.01810    0.07788
 39 O    -0.00190   -0.02006   -0.00241
 40 O     0.00190   -0.02006   -0.00241
 41 O     0.00000   -0.06715   -0.10587
 42 O    -0.00000    0.01167   -0.07227
 43 Mo   -0.00000    0.04018   -0.19196
 44 Mo    0.00000   -0.49454   -2.38708
 45 O     0.04145   -0.17859    0.33778
 46 O    -0.04145   -0.17859    0.33778
 47 O    -0.00000    0.03941   -0.06420
 48 O     0.00000   -0.00233    0.77378
 49 Mo   -0.00000    0.01669   -3.09508
 50 Mo   -0.00000    0.00468    2.33963
 51 O     2.47112   -0.00046   -0.42645
 52 O    -2.47112   -0.00046   -0.42645
 53 O    -0.00000    0.02316    2.33089
 54 O    -0.00000    0.00637   -2.99417
 55 Mo    0.00000   -0.03219    0.12668
 56 Mo    0.00000   -0.01266   -0.05230
 57 O     2.60200    0.02887   -0.27665
 58 O    -2.60200    0.02887   -0.27665
 59 O     0.00000   -0.06378    2.45773
 60 O    -0.00000    0.01172    0.03092
 61 Mo   -0.00000    0.01947    0.00692
 62 Mo    0.00000   -0.01485   -0.02086
 63 O     0.00095    0.01456   -0.00514
 64 O    -0.00095    0.01456   -0.00514
 65 O    -0.00000    0.04974   -0.05055
 66 O    -0.00000    0.02949   -0.00290
 67 Mo    0.00000   -0.00318    0.08791
 68 Mo    0.00000   -0.07266    0.37955
 69 O    -0.01774   -0.04582    0.46614
 70 O     0.01774   -0.04582    0.46614
 71 O    -0.00000    0.04274   -0.18084
 72 O     0.00000   -0.11785   -0.07484
 73 N     0.00000   -0.12231    0.19867
 74 O    -0.00000    0.16683    0.86324
 75 N    -0.00000    0.61093    0.03769

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   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    2.558252   26.828068    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.363894   25.680421    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.941126   25.565807    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.930403   24.851654    ( 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  12:38:16  -2.85   +inf  -638.859693    3      1      
iter:   2  12:40:41  -3.24  -3.02  -639.135315    3      1      
iter:   3  12:43:05  -3.54  -2.35  -638.872298    3      1      
iter:   4  12:45:30  -3.92  -2.97  -638.847302    3      1      
iter:   5  12:47:54  -4.34  -3.55  -638.845323    3      1      
iter:   6  12:50:18  -4.56  -3.84  -638.845849    2      1      
iter:   7  12:52:43  -4.83  -4.00  -638.845290    2      1      
iter:   8  12:55:07  -5.03  -4.02  -638.845283    2      1      
iter:   9  12:57:32  -5.19  -4.29  -638.845591    2      1      
iter:  10  12:59:55  -5.50  -4.14  -638.845712    3      1      
iter:  11  13:02:20  -5.95  -4.38  -638.845283    2      1      
iter:  12  13:04:44  -6.29  -4.47  -638.845627    2      1      
iter:  13  13:07:07  -6.48  -4.48  -638.845351    2      1      
