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

User:   hao@node495.cluster
Date:   Wed Nov 10 15:24:00 2021
Arch:   x86_64
Pid:    48184
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for Mo as LCAO basis

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

  Using partial waves for N as LCAO basis

Reference energy: -2744989.308413

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 2

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 148.18 MiB
  Calculator: 1174.29 MiB
    Density: 82.42 MiB
      Arrays: 17.70 MiB
      Localized functions: 57.99 MiB
      Mixer: 6.74 MiB
    Hamiltonian: 15.34 MiB
      Arrays: 11.57 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.76 MiB
    Wavefunctions: 1076.53 MiB
      Arrays psit_nG: 518.85 MiB
      Eigensolver: 548.22 MiB
      Projections: 1.59 MiB
      Projectors: 7.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          O         Mo             
           Mo   ON Mo  O           
        O   O                      
         Mo   O  Mo OO             
       Mo O Mo                     
            O  O   OOo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.182566   24.655621    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.835607   25.267447    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:28:11  +0.93   +inf  -761.623031    3      1      
iter:   2  15:31:16  +0.14  -0.92  -715.172524    35     1      
iter:   3  15:34:19  +0.61  -0.98  -746.780708    38     1      
iter:   4  15:37:22  -0.09  -1.02  -636.252781    37     1      
iter:   5  15:40:26  -0.71  -1.31  -632.014885    4      1      
iter:   6  15:43:31  -0.89  -1.33  -629.965376    36     1      
iter:   7  15:46:34  -0.82  -1.33  -624.454216    34     1      
iter:   8  15:49:38  -0.90  -1.41  -628.639049    2      1      
iter:   9  15:52:42  -1.18  -1.38  -625.144559    4      1      
iter:  10  15:55:46  -1.36  -1.42  -622.768331    4      1      
iter:  11  15:58:51  -1.43  -1.51  -622.125613    3      1      
iter:  12  16:01:55  -1.35  -1.56  -623.785180    4      1      
iter:  13  16:05:00  -1.81  -1.62  -622.093948    37     1      
iter:  14  16:08:03  -1.82  -1.70  -622.305148    4      1      
iter:  15  16:11:07  -1.75  -1.85  -629.021929    3      1      
iter:  16  16:14:11  -1.83  -1.60  -622.402678    3      1      
iter:  17  16:17:14  -2.08  -2.15  -622.588695    3      1      
iter:  18  16:20:18  -2.63  -2.18  -622.169630    3      1      
iter:  19  16:23:21  -2.81  -2.37  -622.081520    3      1      
iter:  20  16:26:24  -2.77  -2.48  -622.117870    3      1      
iter:  21  16:29:28  -2.89  -2.47  -622.043779    3      1      
iter:  22  16:32:31  -3.11  -2.61  -622.028991    3      1      
iter:  23  16:35:35  -3.19  -2.64  -622.039652    3      1      
iter:  24  16:38:39  -3.42  -2.74  -622.042956    3      1      
iter:  25  16:41:42  -3.56  -2.77  -622.004827    3      1      
iter:  26  16:44:46  -3.99  -2.98  -622.008267    3      1      
iter:  27  16:47:51  -4.39  -3.04  -622.008421    3      1      
iter:  28  16:50:54  -4.45  -3.09  -622.006400    3      1      
iter:  29  16:53:57  -4.52  -3.18  -622.005309    3      1      
iter:  30  16:57:01  -4.66  -3.30  -622.008358    2      1      
iter:  31  17:00:04  -4.93  -3.32  -622.005169    2      1      
iter:  32  17:03:09  -5.38  -3.38  -622.005892    2      1      
iter:  33  17:06:12  -5.29  -3.43  -622.007637    3      1      
iter:  34  17:09:16  -5.27  -3.49  -622.008562    3      1      
iter:  35  17:12:21  -5.42  -3.69  -622.006316    2      1      
iter:  36  17:15:26  -5.93  -3.80  -622.007462    2      1      
iter:  37  17:18:30  -6.02  -3.90  -622.007602    2      1      
iter:  38  17:21:35  -5.90  -3.92  -622.006782    2      1      
iter:  39  17:24:38  -6.10  -4.07  -622.007110    2      1      
iter:  40  17:27:41  -6.23  -4.10  -622.007762    2      1      
iter:  41  17:30:45  -6.35  -4.04  -622.007062    2      1      
iter:  42  17:33:49  -6.49  -4.32  -622.006983    2      1      
iter:  43  17:36:52  -6.82  -4.48  -622.007191    2      1      
iter:  44  17:39:56  -7.13  -4.50  -622.006975    2      1      
iter:  45  17:43:00  -7.42  -4.62  -622.006910    2      1      

Converged after 45 iterations.

Dipole moment: (-59.250646, -28.252192, -0.889458) |e|*Ang

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

Kinetic:       +212.829590
Potential:     -417.242481
External:        +0.000000
XC:            -429.114921
Entropy (-ST):   -1.340066
Local:          +12.190935
--------------------------
Free energy:   -622.676943
Extrapolated:  -622.006910

Fermi level: -5.71208

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.62602    0.06605
  0   316     -5.58545    0.04886
  0   317     -5.56837    0.04267
  0   318     -5.53639    0.03271

  1   315     -5.85292    0.35712
  1   316     -5.81375    0.32637
  1   317     -5.80443    0.31811
  1   318     -5.73537    0.24799



Forces in eV/Ang:
  0 O     0.00000   -0.00878    0.77256
  1 Mo   -0.00000    0.05515   -3.09461
  2 Mo    0.00000   -0.00069    2.35546
  3 O     2.46801    0.00252   -0.41910
  4 O    -2.46801    0.00252   -0.41910
  5 O     0.00000   -0.02517    2.50116
  6 O     0.00000   -0.00086   -3.06780
  7 Mo    0.00000   -0.19313   -0.00526
  8 Mo   -0.00000    0.14096    0.29596
  9 O     2.61534    0.07024   -0.21624
 10 O    -2.61534    0.07024   -0.21624
 11 O     0.00000   -0.01189    2.18953
 12 O     0.00000   -0.01114   -0.01763
 13 Mo   -0.00000    0.03677    0.03351
 14 Mo    0.00000    0.00324    0.00442
 15 O     0.00558    0.01225   -0.01224
 16 O    -0.00558    0.01225   -0.01224
 17 O     0.00000   -0.06519    0.07200
 18 O     0.00000   -0.03063    0.03146
 19 Mo   -0.00000    0.01098    0.07063
 20 Mo   -0.00000    1.04862  -13.45906
 21 O    -0.12299    0.01731    0.18076
 22 O     0.12299    0.01731    0.18076
 23 O     0.00000   -0.22202   -0.05236
 24 O    -0.00000    0.00559    0.78949
 25 Mo   -0.00000    0.00227   -3.09515
 26 Mo    0.00000    0.00026    2.34560
 27 O     2.47266   -0.00356   -0.41765
 28 O    -2.47266   -0.00356   -0.41765
 29 O     0.00000   -0.00265    2.41784
 30 O     0.00000   -0.01520   -3.03210
 31 Mo   -0.00000    0.21577    0.02778
 32 Mo    0.00000   -0.18363    0.16227
 33 O     2.65572   -0.03791   -0.20473
 34 O    -2.65572   -0.03791   -0.20473
 35 O    -0.00000    0.07958    2.23417
 36 O    -0.00000    0.06344   -0.04193
 37 Mo   -0.00000    0.05370    0.05606
 38 Mo    0.00000   -0.02994    0.08383
 39 O     0.01174    0.00253   -0.00644
 40 O    -0.01174    0.00253   -0.00644
 41 O    -0.00000    0.04779   -0.14493
 42 O    -0.00000    0.06215   -0.11243
 43 Mo   -0.00000    0.16818   -0.13879
 44 Mo    0.00000   -2.20010    0.99545
 45 O    -0.16810    0.26213   -0.06745
 46 O     0.16810    0.26213   -0.06745
 47 O     0.00000   -0.06748   -0.03757
 48 O     0.00000   -0.00077    0.82630
 49 Mo    0.00000   -0.03141   -3.08293
 50 Mo    0.00000   -0.00005    2.32309
 51 O     2.46080    0.00139   -0.42306
 52 O    -2.46080    0.00139   -0.42306
 53 O     0.00000   -0.01805    2.20146
 54 O    -0.00000    0.01036   -3.00455
 55 Mo    0.00000   -0.00769    0.21163
 56 Mo   -0.00000    0.09010   -1.06759
 57 O     2.55019   -0.04248   -0.23319
 58 O    -2.55019   -0.04248   -0.23319
 59 O     0.00000   -0.14964    2.21751
 60 O     0.00000   -0.03825    0.02176
 61 Mo    0.00000   -0.04432    0.01651
 62 Mo    0.00000    0.00987    0.02716
 63 O     0.00184    0.00757   -0.01529
 64 O    -0.00184    0.00757   -0.01529
 65 O     0.00000   -0.02299   -0.09329
 66 O    -0.00000    0.01267   -0.03973
 67 Mo    0.00000   -0.11115   -0.23069
 68 Mo    0.00000   -0.03430    0.31820
 69 O    -0.24408   -0.38747    0.44544
 70 O     0.24408   -0.38747    0.44544
 71 O    -0.00000    0.12525    0.10466
 72 N    -0.00000    0.40038   13.59267
 73 O    -0.00000    1.10279   -2.10334

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.183782   24.681658    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.832988   25.264767    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:55:56  -2.45   +inf  -622.889138    3      1      
iter:   2  17:59:01  -2.02  -2.27  -634.792909    35     1      
iter:   3  18:02:05  -2.55  -1.52  -622.567922    37     1      
iter:   4  18:05:11  -2.77  -2.42  -622.352912    4      1      
iter:   5  18:08:15  -3.25  -2.96  -622.367993    3      1      
iter:   6  18:11:19  -3.81  -2.92  -622.333831    2      1      
iter:   7  18:14:23  -4.02  -3.14  -622.331902    3      1      
iter:   8  18:17:28  -3.81  -3.19  -622.329965    2      1      
iter:   9  18:20:33  -3.96  -3.73  -622.328188    3      1      
iter:  10  18:23:38  -4.35  -3.43  -622.332059    3      1      
iter:  11  18:26:43  -4.79  -3.70  -622.330456    2      1      
iter:  12  18:29:47  -4.83  -3.98  -622.329233    3      1      
iter:  13  18:32:50  -5.28  -3.73  -622.332014    3      1      
iter:  14  18:35:54  -5.34  -3.75  -622.330884    2      1      
iter:  15  18:38:58  -5.64  -3.95  -622.329432    2      1      
iter:  16  18:42:02  -5.83  -4.18  -622.330496    2      1      
iter:  17  18:45:06  -6.22  -4.14  -622.330490    2      1      
iter:  18  18:48:10  -6.37  -4.20  -622.329856    2      1      
iter:  19  18:51:13  -6.61  -4.57  -622.329918    2      1      
iter:  20  18:54:16  -6.65  -4.60  -622.329914    2      1      
iter:  21  18:57:18  -6.57  -4.75  -622.329807    2      1      
iter:  22  19:00:20  -6.94  -4.89  -622.330028    2      1      
iter:  23  19:03:22  -7.52  -4.82  -622.329954    2      1      

Converged after 23 iterations.

Dipole moment: (-59.250790, -28.254775, -0.885593) |e|*Ang

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

Kinetic:       +207.729926
Potential:     -413.188519
External:        +0.000000
XC:            -428.469697
Entropy (-ST):   -1.343293
Local:          +12.269983
--------------------------
Free energy:   -623.001601
Extrapolated:  -622.329954

Fermi level: -5.70829

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.62183    0.06586
  0   316     -5.58111    0.04865
  0   317     -5.56475    0.04273
  0   318     -5.53294    0.03280

  1   315     -5.84987    0.35764
  1   316     -5.80979    0.32622
  1   317     -5.80017    0.31769
  1   318     -5.73098    0.24733



Forces in eV/Ang:
  0 O     0.00000   -0.00877    0.77771
  1 Mo   -0.00000    0.05561   -3.09468
  2 Mo    0.00000   -0.00071    2.35856
  3 O     2.46687    0.00256   -0.41848
  4 O    -2.46687    0.00256   -0.41848
  5 O     0.00000   -0.02519    2.49882
  6 O     0.00000   -0.00102   -3.06614
  7 Mo    0.00000   -0.19369   -0.00660
  8 Mo   -0.00000    0.14097    0.29691
  9 O     2.61418    0.07057   -0.21578
 10 O    -2.61418    0.07057   -0.21578
 11 O     0.00000   -0.01159    2.18970
 12 O     0.00000   -0.01141   -0.01874
 13 Mo   -0.00000    0.03060    0.03029
 14 Mo    0.00000    0.00260    0.00706
 15 O     0.00762    0.01167   -0.01286
 16 O    -0.00762    0.01167   -0.01286
 17 O     0.00000   -0.07394    0.10132
 18 O     0.00000   -0.03178    0.02992
 19 Mo   -0.00000    0.03125    0.05247
 20 Mo   -0.00000    0.95276  -11.01198
 21 O    -0.16115    0.05581    0.19874
 22 O     0.16115    0.05581    0.19874
 23 O     0.00000   -0.22252   -0.06074
 24 O    -0.00000    0.00565    0.79484
 25 Mo    0.00000    0.00177   -3.09512
 26 Mo    0.00000    0.00027    2.34872
 27 O     2.47157   -0.00356   -0.41705
 28 O    -2.47157   -0.00356   -0.41705
 29 O     0.00000   -0.00255    2.41584
 30 O     0.00000   -0.01508   -3.03013
 31 Mo   -0.00000    0.21657    0.02696
 32 Mo    0.00000   -0.18291    0.16402
 33 O     2.65451   -0.03808   -0.20432
 34 O    -2.65451   -0.03808   -0.20432
 35 O    -0.00000    0.07966    2.23262
 36 O    -0.00000    0.06612   -0.04280
 37 Mo   -0.00000    0.05849    0.04633
 38 Mo    0.00000   -0.02597    0.08407
 39 O     0.01316    0.00283   -0.00605
 40 O    -0.01316    0.00283   -0.00605
 41 O    -0.00000    0.04906   -0.14500
 42 O    -0.00000    0.06369   -0.11256
 43 Mo   -0.00000    0.15236   -0.13380
 44 Mo    0.00000   -2.16324    0.91319
 45 O    -0.20068    0.21118   -0.06128
 46 O     0.20068    0.21118   -0.06128
 47 O     0.00000   -0.07421   -0.04002
 48 O     0.00000   -0.00087    0.83152
 49 Mo    0.00000   -0.03125   -3.08315
 50 Mo    0.00000   -0.00003    2.32627
 51 O     2.45967    0.00133   -0.42251
 52 O    -2.45967    0.00133   -0.42251
 53 O     0.00000   -0.01831    2.19946
 54 O    -0.00000    0.01025   -3.00260
 55 Mo    0.00000   -0.00790    0.21119
 56 Mo   -0.00000    0.08960   -1.06679
 57 O     2.54932   -0.04271   -0.23304
 58 O    -2.54932   -0.04271   -0.23304
 59 O     0.00000   -0.14980    2.21612
 60 O     0.00000   -0.03869    0.02376
 61 Mo    0.00000   -0.03921    0.01842
 62 Mo    0.00000    0.00630    0.02868
 63 O     0.00106    0.00808   -0.01408
 64 O    -0.00106    0.00808   -0.01408
 65 O     0.00000   -0.01710   -0.10045
 66 O    -0.00000    0.01458   -0.04188
 67 Mo    0.00000   -0.09737   -0.23491
 68 Mo    0.00000   -0.02265    0.34096
 69 O    -0.24719   -0.38809    0.44546
 70 O     0.24719   -0.38809    0.44546
 71 O    -0.00000    0.11815    0.10040
 72 N    -0.00000    0.76110   11.09111
 73 O    -0.00000    0.80665   -2.11151

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.188017   24.704292    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.832120   25.258985    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:17:50  -2.61   +inf  -622.761784    3      1      
iter:   2  19:20:53  -2.53  -2.54  -625.847013    36     1      
iter:   3  19:23:57  -2.81  -1.85  -622.759723    4      1      
iter:   4  19:27:01  -3.40  -2.50  -622.582693    3      1      
iter:   5  19:30:04  -4.04  -3.31  -622.580536    3      1      
iter:   6  19:33:08  -3.96  -3.11  -622.576840    3      1      
iter:   7  19:36:11  -3.96  -3.54  -622.576082    3      1      
iter:   8  19:39:15  -4.01  -3.64  -622.573758    2      1      
iter:   9  19:42:19  -4.44  -3.73  -622.575278    2      1      
iter:  10  19:45:23  -4.93  -3.79  -622.573814    2      1      
iter:  11  19:48:27  -4.95  -3.75  -622.575410    3      1      
iter:  12  19:51:30  -5.26  -3.81  -622.573710    3      1      
iter:  13  19:54:34  -5.34  -3.73  -622.574651    3      1      
iter:  14  19:57:37  -5.46  -4.22  -622.574163    2      1      
iter:  15  20:00:41  -5.70  -4.17  -622.575835    2      1      
iter:  16  20:03:44  -6.26  -3.98  -622.575013    2      1      
iter:  17  20:06:48  -6.48  -4.33  -622.574850    2      1      
iter:  18  20:09:52  -6.41  -4.58  -622.574978    2      1      
iter:  19  20:12:54  -6.43  -4.49  -622.574545    2      1      
iter:  20  20:15:57  -6.78  -4.70  -622.574679    2      1      
iter:  21  20:19:00  -7.15  -4.95  -622.574711    2      1      
iter:  22  20:22:02  -7.50  -4.87  -622.574607    2      1      

Converged after 22 iterations.

Dipole moment: (-59.250696, -28.255785, -0.880301) |e|*Ang

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

Kinetic:       +204.191122
Potential:     -410.425574
External:        +0.000000
XC:            -427.993817
Entropy (-ST):   -1.345960
Local:          +12.326642
--------------------------
Free energy:   -623.247587
Extrapolated:  -622.574607

Fermi level: -5.70296

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.61594    0.06560
  0   316     -5.57611    0.04878
  0   317     -5.55959    0.04278
  0   318     -5.52810    0.03294

  1   315     -5.84494    0.35791
  1   316     -5.80463    0.32637
  1   317     -5.79406    0.31698
  1   318     -5.72575    0.24744



Forces in eV/Ang:
  0 O     0.00000   -0.00879    0.77694
  1 Mo   -0.00000    0.05598   -3.09375
  2 Mo    0.00000   -0.00074    2.35966
  3 O     2.46763    0.00258   -0.41829
  4 O    -2.46763    0.00258   -0.41829
  5 O     0.00000   -0.02520    2.49923
  6 O     0.00000   -0.00117   -3.06552
  7 Mo    0.00000   -0.19375   -0.00659
  8 Mo   -0.00000    0.14132    0.29732
  9 O     2.61417    0.07067   -0.21556
 10 O    -2.61417    0.07067   -0.21556
 11 O     0.00000   -0.01141    2.19014
 12 O     0.00000   -0.01176   -0.01899
 13 Mo   -0.00000    0.03096    0.02762
 14 Mo    0.00000    0.00173    0.00900
 15 O     0.00818    0.01209   -0.01271
 16 O    -0.00818    0.01209   -0.01271
 17 O     0.00000   -0.08106    0.12536
 18 O     0.00000   -0.03347    0.02630
 19 Mo   -0.00000    0.04210    0.03736
 20 Mo   -0.00000    0.87985   -9.23741
 21 O    -0.19088    0.08857    0.21873
 22 O     0.19088    0.08857    0.21873
 23 O     0.00000   -0.22278   -0.05970
 24 O    -0.00000    0.00573    0.79425
 25 Mo    0.00000    0.00137   -3.09413
 26 Mo    0.00000    0.00028    2.34985
 27 O     2.47237   -0.00354   -0.41690
 28 O    -2.47237   -0.00354   -0.41690
 29 O     0.00000   -0.00254    2.41641
 30 O     0.00000   -0.01512   -3.02954
 31 Mo   -0.00000    0.21666    0.02737
 32 Mo    0.00000   -0.18243    0.16522
 33 O     2.65416   -0.03825   -0.20412
 34 O    -2.65416   -0.03825   -0.20412
 35 O    -0.00000    0.07950    2.23281
 36 O    -0.00000    0.06899   -0.04360
 37 Mo   -0.00000    0.06098    0.03891
 38 Mo    0.00000   -0.02550    0.08204
 39 O     0.01368    0.00276   -0.00606
 40 O    -0.01368    0.00276   -0.00606
 41 O    -0.00000    0.04930   -0.14155
 42 O    -0.00000    0.06381   -0.11065
 43 Mo   -0.00000    0.14422   -0.13024
 44 Mo    0.00000   -2.13596    0.86335
 45 O    -0.22764    0.16587   -0.05984
 46 O     0.22764    0.16587   -0.05984
 47 O     0.00000   -0.08109   -0.03890
 48 O     0.00000   -0.00095    0.83079
 49 Mo    0.00000   -0.03110   -3.08241
 50 Mo    0.00000    0.00000    2.32749
 51 O     2.46044    0.00130   -0.42237
 52 O    -2.46044    0.00130   -0.42237
 53 O     0.00000   -0.01847    2.20000
 54 O    -0.00000    0.01032   -3.00198
 55 Mo    0.00000   -0.00789    0.21148
 56 Mo   -0.00000    0.08903   -1.06599
 57 O     2.54946   -0.04273   -0.23284
 58 O    -2.54946   -0.04273   -0.23284
 59 O     0.00000   -0.14969    2.21620
 60 O     0.00000   -0.03966    0.02334
 61 Mo    0.00000   -0.03874    0.02075
 62 Mo    0.00000    0.00679    0.02918
 63 O     0.00102    0.00782   -0.01391
 64 O    -0.00102    0.00782   -0.01391
 65 O     0.00000   -0.01046   -0.10398
 66 O    -0.00000    0.01832   -0.04316
 67 Mo    0.00000   -0.08665   -0.23785
 68 Mo    0.00000   -0.02120    0.36418
 69 O    -0.25214   -0.38749    0.44418
 70 O     0.25214   -0.38749    0.44418
 71 O    -0.00000    0.11495    0.10231
 72 N    -0.00000    1.06049    9.36067
 73 O    -0.00000    0.54883   -2.11124

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          O         Mo             
           Mo   ON Mo  O           
        O   O                      
         Mo   O  Mo OO             
       Mo O Mo     O               
            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    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.199735   24.732299    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.831145   25.246259    ( 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  20:54:01  -2.41   +inf  -623.158456    3      1      
iter:   2  20:57:06  -2.26  -2.40  -629.481308    35     1      
iter:   3  21:00:11  -2.72  -1.68  -622.975205    4      1      
iter:   4  21:03:15  -3.13  -2.56  -622.874937    3      1      
iter:   5  21:06:20  -3.59  -2.79  -622.857268    3      1      
iter:   6  21:09:24  -3.90  -3.09  -622.854996    2      1      
iter:   7  21:12:28  -3.61  -3.05  -622.848032    3      1      
iter:   8  21:15:33  -3.85  -3.43  -622.854086    3      1      
iter:   9  21:18:38  -4.40  -3.40  -622.847727    3      1      
iter:  10  21:21:44  -4.50  -3.40  -622.849283    3      1      
iter:  11  21:24:50  -4.76  -3.52  -622.852525    3      1      
iter:  12  21:27:57  -4.81  -3.53  -622.850677    3      1      
iter:  13  21:31:01  -4.82  -3.76  -622.848411    2      1      
iter:  14  21:34:05  -5.30  -3.90  -622.849504    2      1      
iter:  15  21:37:11  -5.38  -4.08  -622.849131    2      1      
iter:  16  21:40:16  -5.73  -4.30  -622.849178    2      1      
iter:  17  21:43:21  -6.11  -4.37  -622.849491    2      1      
iter:  18  21:46:27  -6.28  -4.22  -622.849142    2      1      
iter:  19  21:49:32  -6.26  -4.39  -622.848518    2      1      
iter:  20  21:52:36  -6.50  -4.24  -622.849278    2      1      
iter:  21  21:55:42  -6.94  -4.53  -622.849151    2      1      
iter:  22  21:58:45  -7.08  -4.66  -622.848879    2      1      
iter:  23  22:01:50  -7.39  -4.89  -622.849035    2      1      
iter:  24  22:04:53  -7.71  -4.93  -622.848946    2      1      

Converged after 24 iterations.

Dipole moment: (-59.250402, -28.252983, -0.866677) |e|*Ang

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

Kinetic:       +200.440221
Potential:     -407.475920
External:        +0.000000
XC:            -427.517584
Entropy (-ST):   -1.348390
Local:          +12.378532
--------------------------
Free energy:   -623.523141
Extrapolated:  -622.848946

Fermi level: -5.69012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.60291    0.06551
  0   316     -5.56306    0.04870
  0   317     -5.54690    0.04283
  0   318     -5.51589    0.03311

  1   315     -5.83290    0.35847
  1   316     -5.79181    0.32639
  1   317     -5.78065    0.31646
  1   318     -5.71263    0.24712



Forces in eV/Ang:
  0 O     0.00000   -0.00880    0.77620
  1 Mo   -0.00000    0.05642   -3.09336
  2 Mo    0.00000   -0.00076    2.35900
  3 O     2.46704    0.00260   -0.41816
  4 O    -2.46704    0.00260   -0.41816
  5 O     0.00000   -0.02522    2.49866
  6 O     0.00000   -0.00136   -3.06626
  7 Mo    0.00000   -0.19386   -0.00748
  8 Mo   -0.00000    0.14175    0.29692
  9 O     2.61417    0.07083   -0.21589
 10 O    -2.61417    0.07083   -0.21589
 11 O     0.00000   -0.01117    2.19145
 12 O     0.00000   -0.01221   -0.01926
 13 Mo   -0.00000    0.03259    0.02412
 14 Mo    0.00000    0.00043    0.01059
 15 O     0.00970    0.01306   -0.01295
 16 O    -0.00970    0.01306   -0.01295
 17 O     0.00000   -0.09028    0.15568
 18 O     0.00000   -0.03589    0.02091
 19 Mo   -0.00000    0.05502    0.01636
 20 Mo   -0.00000    0.80200   -7.39922
 21 O    -0.22683    0.12817    0.24843
 22 O     0.22683    0.12817    0.24843
 23 O     0.00000   -0.22285   -0.05619
 24 O    -0.00000    0.00583    0.79377
 25 Mo    0.00000    0.00084   -3.09367
 26 Mo    0.00000    0.00029    2.34931
 27 O     2.47183   -0.00353   -0.41682
 28 O    -2.47183   -0.00353   -0.41682
 29 O     0.00000   -0.00252    2.41608
 30 O     0.00000   -0.01508   -3.03018
 31 Mo   -0.00000    0.21675    0.02688
 32 Mo    0.00000   -0.18166    0.16607
 33 O     2.65379   -0.03853   -0.20441
 34 O    -2.65379   -0.03853   -0.20441
 35 O    -0.00000    0.07921    2.23344
 36 O    -0.00000    0.07310   -0.04487
 37 Mo   -0.00000    0.06391    0.02812
 38 Mo    0.00000   -0.02454    0.07871
 39 O     0.01517    0.00268   -0.00630
 40 O    -0.01517    0.00268   -0.00630
 41 O    -0.00000    0.05011   -0.13958
 42 O    -0.00000    0.06418   -0.10658
 43 Mo   -0.00000    0.13633   -0.12735
 44 Mo    0.00000   -2.10572    0.79265
 45 O    -0.25858    0.10742   -0.06017
 46 O     0.25858    0.10742   -0.06017
 47 O     0.00000   -0.09089   -0.03598
 48 O     0.00000   -0.00107    0.83016
 49 Mo    0.00000   -0.03087   -3.08223
 50 Mo    0.00000    0.00002    2.32707
 51 O     2.45983    0.00126   -0.42233
 52 O    -2.45983    0.00126   -0.42233
 53 O     0.00000   -0.01870    2.19958
 54 O    -0.00000    0.01031   -3.00270
 55 Mo    0.00000   -0.00780    0.21084
 56 Mo   -0.00000    0.08814   -1.06581
 57 O     2.54962   -0.04269   -0.23325
 58 O    -2.54962   -0.04269   -0.23325
 59 O     0.00000   -0.14950    2.21679
 60 O     0.00000   -0.04104    0.02235
 61 Mo    0.00000   -0.03885    0.02473
 62 Mo    0.00000    0.00707    0.02930
 63 O     0.00183    0.00716   -0.01339
 64 O    -0.00183    0.00716   -0.01339
 65 O     0.00000   -0.00172   -0.10983
 66 O    -0.00000    0.02270   -0.04370
 67 Mo    0.00000   -0.07316   -0.24486
 68 Mo    0.00000   -0.02224    0.39179
 69 O    -0.25779   -0.38646    0.44231
 70 O     0.25779   -0.38646    0.44231
 71 O    -0.00000    0.11060    0.10628
 72 N    -0.00000    1.47052    7.47427
 73 O    -0.00000    0.23326   -2.06506

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          O         Mo             
           Mo   ON Mo  O           
        O   O O      O             
         Mo      Mo O              
       Mo O Mo     O               
            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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.220443   24.758267    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.830004   25.227678    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:18:50  -2.38   +inf  -623.203980    3      1      
iter:   2  22:21:54  -2.65  -2.64  -625.298985    4      1      
iter:   3  22:25:00  -3.07  -1.93  -623.137444    4      1      
iter:   4  22:28:03  -3.52  -2.78  -623.116096    3      1      
iter:   5  22:31:07  -3.81  -2.85  -623.109863    2      1      
iter:   6  22:34:11  -3.77  -2.90  -623.096852    3      1      
iter:   7  22:37:15  -3.97  -3.51  -623.092882    3      1      
iter:   8  22:40:20  -3.82  -3.37  -623.094658    2      1      
iter:   9  22:43:25  -4.18  -3.69  -623.091059    3      1      
iter:  10  22:46:30  -4.42  -3.41  -623.093444    3      1      
iter:  11  22:49:34  -4.77  -3.66  -623.092201    3      1      
iter:  12  22:52:38  -5.27  -3.84  -623.092452    2      1      
iter:  13  22:55:43  -5.38  -4.06  -623.092597    2      1      
iter:  14  22:58:48  -5.59  -4.20  -623.093286    2      1      
iter:  15  23:01:52  -6.14  -4.19  -623.092195    2      1      
iter:  16  23:04:57  -6.17  -4.07  -623.092935    2      1      
iter:  17  23:08:02  -6.09  -4.43  -623.093231    2      1      
iter:  18  23:11:06  -6.42  -4.32  -623.093211    2      1      
iter:  19  23:14:12  -6.74  -4.30  -623.092801    2      1      
iter:  20  23:17:16  -6.85  -4.63  -623.093366    2      1      
iter:  21  23:20:20  -6.84  -4.34  -623.092950    2      1      
iter:  22  23:23:25  -7.05  -4.82  -623.092815    2      1      
iter:  23  23:26:28  -7.50  -4.90  -623.092920    2      1      

Converged after 23 iterations.

Dipole moment: (-59.250040, -28.247219, -0.844721) |e|*Ang

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

Kinetic:       +197.702718
Potential:     -405.316559
External:        +0.000000
XC:            -427.228273
Entropy (-ST):   -1.350383
Local:          +12.424385
--------------------------
Free energy:   -623.768112
Extrapolated:  -623.092920

Fermi level: -5.66914

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.58195    0.06552
  0   316     -5.54194    0.04865
  0   317     -5.52601    0.04287
  0   318     -5.49561    0.03331

  1   315     -5.81278    0.35906
  1   316     -5.77077    0.32633
  1   317     -5.75903    0.31588
  1   318     -5.69146    0.24692



Forces in eV/Ang:
  0 O     0.00000   -0.00883    0.77528
  1 Mo   -0.00000    0.05692   -3.09237
  2 Mo    0.00000   -0.00078    2.35912
  3 O     2.46739    0.00261   -0.41844
  4 O    -2.46739    0.00261   -0.41844
  5 O     0.00000   -0.02521    2.49805
  6 O     0.00000   -0.00147   -3.06601
  7 Mo    0.00000   -0.19397   -0.00821
  8 Mo   -0.00000    0.14218    0.29684
  9 O     2.61387    0.07096   -0.21593
 10 O    -2.61387    0.07096   -0.21593
 11 O     0.00000   -0.01099    2.19196
 12 O     0.00000   -0.01259   -0.02015
 13 Mo   -0.00000    0.03522    0.02083
 14 Mo    0.00000   -0.00073    0.01235
 15 O     0.01090    0.01373   -0.01306
 16 O    -0.01090    0.01373   -0.01306
 17 O     0.00000   -0.09889    0.18573
 18 O     0.00000   -0.03786    0.01608
 19 Mo   -0.00000    0.06899   -0.00744
 20 Mo   -0.00000    0.73277   -6.07589
 21 O    -0.25900    0.16342    0.28513
 22 O     0.25900    0.16342    0.28513
 23 O     0.00000   -0.22312   -0.04877
 24 O    -0.00000    0.00594    0.79312
 25 Mo    0.00000    0.00026   -3.09255
 26 Mo    0.00000    0.00029    2.34954
 27 O     2.47222   -0.00353   -0.41713
 28 O    -2.47222   -0.00353   -0.41713
 29 O     0.00000   -0.00249    2.41572
 30 O     0.00000   -0.01506   -3.02992
 31 Mo   -0.00000    0.21681    0.02640
 32 Mo    0.00000   -0.18077    0.16736
 33 O     2.65311   -0.03880   -0.20447
 34 O    -2.65311   -0.03880   -0.20447
 35 O    -0.00000    0.07910    2.23356
 36 O    -0.00000    0.07727   -0.04681
 37 Mo   -0.00000    0.06598    0.01677
 38 Mo    0.00000   -0.02345    0.07467
 39 O     0.01646    0.00278   -0.00626
 40 O    -0.01646    0.00278   -0.00626
 41 O    -0.00000    0.04977   -0.13857
 42 O    -0.00000    0.06445   -0.10130
 43 Mo   -0.00000    0.12815   -0.12980
 44 Mo    0.00000   -2.07975    0.71253
 45 O    -0.28511    0.04799   -0.06440
 46 O     0.28511    0.04799   -0.06440
 47 O     0.00000   -0.10161   -0.03116
 48 O     0.00000   -0.00118    0.82941
 49 Mo    0.00000   -0.03066   -3.08144
 50 Mo    0.00000    0.00005    2.32740
 51 O     2.46016    0.00123   -0.42270
 52 O    -2.46016    0.00123   -0.42270
 53 O     0.00000   -0.01892    2.19922
 54 O    -0.00000    0.01025   -3.00254
 55 Mo    0.00000   -0.00766    0.21035
 56 Mo   -0.00000    0.08721   -1.06537
 57 O     2.54947   -0.04263   -0.23334
 58 O    -2.54947   -0.04263   -0.23334
 59 O     0.00000   -0.14944    2.21668
 60 O     0.00000   -0.04234    0.02087
 61 Mo    0.00000   -0.03920    0.02990
 62 Mo    0.00000    0.00729    0.02913
 63 O     0.00248    0.00654   -0.01296
 64 O    -0.00248    0.00654   -0.01296
 65 O    -0.00000    0.00881   -0.11709
 66 O    -0.00000    0.02683   -0.04312
 67 Mo    0.00000   -0.06047   -0.25809
 68 Mo    0.00000   -0.03015    0.41645
 69 O    -0.26299   -0.38476    0.44102
 70 O     0.26299   -0.38476    0.44102
 71 O    -0.00000    0.10816    0.11259
 72 N    -0.00000    1.84095    5.94798
 73 O     0.00000   -0.06685   -1.97410

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          O         Mo             
           Mo   ON Mo  O           
        O   O O      O             
         Mo      Mo O              
       Mo O Mo     O               
            O  O    Oo  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.250099   24.785110    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.828425   25.204025    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:54:49  -2.24   +inf  -623.371480    3      1      
iter:   2  23:57:53  -2.96  -3.00  -623.526341    3      1      
iter:   3  00:00:57  -3.32  -2.41  -623.360753    3      1      
iter:   4  00:04:02  -3.42  -2.85  -623.350088    3      1      
iter:   5  00:07:06  -3.72  -3.15  -623.350284    3      1      
iter:   6  00:10:10  -3.98  -3.05  -623.341475    3      1      
iter:   7  00:13:13  -3.89  -3.12  -623.353448    3      1      
iter:   8  00:16:17  -3.81  -3.12  -623.337335    3      1      
iter:   9  00:19:20  -4.10  -3.53  -623.337608    2      1      
iter:  10  00:22:24  -4.51  -3.68  -623.339113    3      1      
iter:  11  00:25:27  -4.92  -3.98  -623.338462    2      1      
iter:  12  00:28:31  -5.23  -4.04  -623.338350    3      1      
iter:  13  00:31:34  -5.51  -3.99  -623.339600    2      1      
iter:  14  00:34:38  -5.95  -3.96  -623.338688    2      1      
iter:  15  00:37:42  -5.99  -4.31  -623.338722    2      1      
iter:  16  00:40:46  -6.16  -4.36  -623.338944    2      1      
iter:  17  00:43:50  -6.33  -4.26  -623.338016    2      1      
iter:  18  00:46:53  -6.53  -4.12  -623.338726    2      1      
iter:  19  00:49:57  -6.56  -4.28  -623.338981    2      1      
iter:  20  00:53:00  -6.69  -4.28  -623.338686    2      1      
iter:  21  00:56:02  -6.66  -4.67  -623.338339    2      1      
iter:  22  00:59:06  -6.92  -4.49  -623.338749    2      1      
iter:  23  01:02:08  -6.94  -4.71  -623.338525    2      1      
iter:  24  01:05:12  -7.17  -4.97  -623.338560    2      1      
iter:  25  01:08:15  -7.63  -5.00  -623.338560    2      1      

Converged after 25 iterations.

Dipole moment: (-59.249632, -28.238829, -0.816373) |e|*Ang

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

Kinetic:       +195.505876
Potential:     -403.565243
External:        +0.000000
XC:            -427.068591
Entropy (-ST):   -1.352641
Local:          +12.465720
--------------------------
Free energy:   -624.014880
Extrapolated:  -623.338560

Fermi level: -5.64192

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.55504    0.06567
  0   316     -5.51482    0.04869
  0   317     -5.49886    0.04289
  0   318     -5.46931    0.03358

  1   315     -5.78652    0.35973
  1   316     -5.74379    0.32654
  1   317     -5.73072    0.31488
  1   318     -5.66422    0.24690



Forces in eV/Ang:
  0 O     0.00000   -0.00885    0.77374
  1 Mo   -0.00000    0.05761   -3.09151
  2 Mo    0.00000   -0.00081    2.35891
  3 O     2.46774    0.00264   -0.41879
  4 O    -2.46774    0.00264   -0.41879
  5 O     0.00000   -0.02522    2.49749
  6 O     0.00000   -0.00159   -3.06631
  7 Mo    0.00000   -0.19394   -0.00880
  8 Mo   -0.00000    0.14268    0.29700
  9 O     2.61405    0.07111   -0.21612
 10 O    -2.61405    0.07111   -0.21612
 11 O     0.00000   -0.01083    2.19329
 12 O     0.00000   -0.01290   -0.02116
 13 Mo   -0.00000    0.03921    0.01779
 14 Mo    0.00000   -0.00179    0.01341
 15 O     0.01220    0.01459   -0.01309
 16 O    -0.01220    0.01459   -0.01309
 17 O     0.00000   -0.10765    0.21828
 18 O     0.00000   -0.03994    0.01174
 19 Mo   -0.00000    0.08322   -0.03070
 20 Mo   -0.00000    0.66974   -4.95893
 21 O    -0.29080    0.19712    0.33030
 22 O     0.29080    0.19712    0.33030
 23 O     0.00000   -0.22415   -0.03849
 24 O    -0.00000    0.00606    0.79191
 25 Mo    0.00000   -0.00044   -3.09148
 26 Mo    0.00000    0.00029    2.34946
 27 O     2.47257   -0.00353   -0.41753
 28 O    -2.47257   -0.00353   -0.41753
 29 O     0.00000   -0.00244    2.41535
 30 O     0.00000   -0.01502   -3.03010
 31 Mo   -0.00000    0.21673    0.02604
 32 Mo    0.00000   -0.17984    0.16902
 33 O     2.65286   -0.03912   -0.20471
 34 O    -2.65286   -0.03912   -0.20471
 35 O    -0.00000    0.07895    2.23413
 36 O    -0.00000    0.08159   -0.04907
 37 Mo   -0.00000    0.06772    0.00328
 38 Mo    0.00000   -0.02228    0.07044
 39 O     0.01767    0.00288   -0.00624
 40 O    -0.01767    0.00288   -0.00624
 41 O    -0.00000    0.04981   -0.13467
 42 O    -0.00000    0.06447   -0.09562
 43 Mo   -0.00000    0.11999   -0.13359
 44 Mo    0.00000   -2.04871    0.61920
 45 O    -0.30727   -0.01424   -0.06996
 46 O     0.30727   -0.01424   -0.06996
 47 O     0.00000   -0.11294   -0.02395
 48 O     0.00000   -0.00131    0.82810
 49 Mo    0.00000   -0.03056   -3.08078
 50 Mo    0.00000    0.00006    2.32747
 51 O     2.46048    0.00121   -0.42313
 52 O    -2.46048    0.00121   -0.42313
 53 O     0.00000   -0.01916    2.19886
 54 O    -0.00000    0.01018   -3.00290
 55 Mo    0.00000   -0.00749    0.20984
 56 Mo   -0.00000    0.08627   -1.06461
 57 O     2.54968   -0.04254   -0.23360
 58 O    -2.54968   -0.04254   -0.23360
 59 O     0.00000   -0.14939    2.21723
 60 O     0.00000   -0.04367    0.01919
 61 Mo    0.00000   -0.04078    0.03662
 62 Mo    0.00000    0.00727    0.02855
 63 O     0.00312    0.00580   -0.01248
 64 O    -0.00312    0.00580   -0.01248
 65 O    -0.00000    0.02076   -0.12624
 66 O    -0.00000    0.03120   -0.04239
 67 Mo    0.00000   -0.04720   -0.27221
 68 Mo    0.00000   -0.03927    0.44525
 69 O    -0.26763   -0.38172    0.43993
 70 O     0.26763   -0.38172    0.43993
 71 O    -0.00000    0.10623    0.12228
 72 N    -0.00000    2.21905    4.71815
 73 O     0.00000   -0.40102   -1.77938

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          O         Mo             
           Mo   ON Mo  O           
        O   O O     OO             
         Mo      Mo                
       Mo O Mo     O               
            O  O    Oo  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.282911   24.807987    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.826345   25.181000    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:19:33  -2.22   +inf  -623.586232    3      1      
iter:   2  01:22:37  -2.97  -2.97  -623.719201    2      1      
iter:   3  01:25:42  -3.31  -2.43  -623.562540    3      1      
iter:   4  01:28:45  -3.44  -3.23  -623.562477    3      1      
iter:   5  01:31:49  -3.69  -3.14  -623.558351    3      1      
iter:   6  01:34:52  -3.99  -3.16  -623.552916    3      1      
iter:   7  01:37:55  -3.97  -3.10  -623.564936    3      1      
iter:   8  01:40:58  -3.85  -3.09  -623.548007    3      1      
iter:   9  01:44:01  -4.09  -3.68  -623.548567    2      1      
iter:  10  01:47:04  -4.45  -3.84  -623.550853    3      1      
iter:  11  01:50:07  -4.78  -3.68  -623.548086    3      1      
iter:  12  01:53:10  -5.14  -3.73  -623.548898    3      1      
iter:  13  01:56:13  -5.44  -3.91  -623.549374    3      1      
iter:  14  01:59:16  -5.55  -4.06  -623.549291    2      1      
iter:  15  02:02:18  -5.64  -4.06  -623.548338    2      1      
iter:  16  02:05:21  -5.72  -4.21  -623.549343    2      1      
iter:  17  02:08:23  -6.10  -4.17  -623.548738    2      1      
iter:  18  02:11:26  -6.20  -4.38  -623.549128    2      1      
iter:  19  02:14:30  -6.45  -4.14  -623.548603    2      1      
iter:  20  02:17:33  -6.68  -4.61  -623.548868    2      1      
iter:  21  02:20:35  -6.86  -4.65  -623.548557    2      1      
iter:  22  02:23:37  -7.34  -4.68  -623.548678    2      1      
iter:  23  02:26:40  -7.27  -4.92  -623.548745    1      1      
iter:  24  02:29:42  -7.38  -5.04  -623.548719    2      1      
iter:  25  02:32:43  -7.62  -4.98  -623.548628    2      1      

Converged after 25 iterations.

Dipole moment: (-59.249251, -28.230609, -0.786831) |e|*Ang

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

Kinetic:       +194.215436
Potential:     -402.518387
External:        +0.000000
XC:            -427.064175
Entropy (-ST):   -1.354641
Local:          +12.495820
--------------------------
Free energy:   -624.225948
Extrapolated:  -623.548628

Fermi level: -5.61333

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.52675    0.06580
  0   316     -5.48635    0.04873
  0   317     -5.47014    0.04285
  0   318     -5.44146    0.03379

  1   315     -5.75872    0.36026
  1   316     -5.71520    0.32655
  1   317     -5.70095    0.31379
  1   318     -5.63570    0.24697



Forces in eV/Ang:
  0 O     0.00000   -0.00889    0.77222
  1 Mo   -0.00000    0.05825   -3.08907
  2 Mo    0.00000   -0.00083    2.36013
  3 O     2.46853    0.00266   -0.41839
  4 O    -2.46853    0.00266   -0.41839
  5 O     0.00000   -0.02525    2.49770
  6 O     0.00000   -0.00165   -3.06497
  7 Mo    0.00000   -0.19391   -0.00895
  8 Mo   -0.00000    0.14307    0.29772
  9 O     2.61373    0.07122   -0.21603
 10 O    -2.61373    0.07122   -0.21603
 11 O     0.00000   -0.01066    2.19419
 12 O     0.00000   -0.01334   -0.02181
 13 Mo   -0.00000    0.04355    0.01542
 14 Mo    0.00000   -0.00281    0.01401
 15 O     0.01306    0.01536   -0.01344
 16 O    -0.01306    0.01536   -0.01344
 17 O     0.00000   -0.11422    0.24712
 18 O     0.00000   -0.04172    0.00781
 19 Mo   -0.00000    0.09314   -0.05687
 20 Mo   -0.00000    0.62825   -4.19493
 21 O    -0.31090    0.22150    0.37088
 22 O     0.31090    0.22150    0.37088
 23 O     0.00000   -0.22385   -0.02883
 24 O    -0.00000    0.00619    0.79067
 25 Mo    0.00000   -0.00105   -3.08880
 26 Mo    0.00000    0.00028    2.35078
 27 O     2.47336   -0.00353   -0.41717
 28 O    -2.47336   -0.00353   -0.41717
 29 O     0.00000   -0.00233    2.41570
 30 O     0.00000   -0.01502   -3.02864
 31 Mo   -0.00000    0.21661    0.02611
 32 Mo    0.00000   -0.17900    0.17103
 33 O     2.65213   -0.03941   -0.20464
 34 O    -2.65213   -0.03941   -0.20464
 35 O    -0.00000    0.07875    2.23433
 36 O    -0.00000    0.08520   -0.05088
 37 Mo   -0.00000    0.06886   -0.01031
 38 Mo    0.00000   -0.02133    0.06659
 39 O     0.01859    0.00286   -0.00662
 40 O    -0.01859    0.00286   -0.00662
 41 O    -0.00000    0.04934   -0.13180
 42 O    -0.00000    0.06439   -0.09122
 43 Mo   -0.00000    0.11590   -0.14089
 44 Mo    0.00000   -2.02407    0.51472
 45 O    -0.32303   -0.06849   -0.07056
 46 O     0.32303   -0.06849   -0.07056
 47 O     0.00000   -0.12319   -0.01649
 48 O     0.00000   -0.00141    0.82678
 49 Mo    0.00000   -0.03054   -3.07848
 50 Mo    0.00000    0.00007    2.32891
 51 O     2.46124    0.00119   -0.42280
 52 O    -2.46124    0.00119   -0.42280
 53 O     0.00000   -0.01939    2.19931
 54 O    -0.00000    0.01015   -3.00165
 55 Mo    0.00000   -0.00730    0.20966
 56 Mo   -0.00000    0.08557   -1.06329
 57 O     2.54939   -0.04245   -0.23354
 58 O    -2.54939   -0.04245   -0.23354
 59 O     0.00000   -0.14932    2.21763
 60 O     0.00000   -0.04457    0.01773
 61 Mo    0.00000   -0.04343    0.04236
 62 Mo    0.00000    0.00738    0.02819
 63 O     0.00336    0.00526   -0.01239
 64 O    -0.00336    0.00526   -0.01239
 65 O    -0.00000    0.03161   -0.13560
 66 O    -0.00000    0.03519   -0.04213
 67 Mo    0.00000   -0.03597   -0.28862
 68 Mo    0.00000   -0.04934    0.45984
 69 O    -0.26770   -0.37675    0.43973
 70 O     0.26770   -0.37675    0.43973
 71 O    -0.00000    0.10474    0.13193
 72 N    -0.00000    2.47551    3.67096
 73 O     0.00000   -0.59397   -1.51254

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.318282   24.826667    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.824409   25.159213    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:39:24  -2.23   +inf  -623.783221    3      1      
iter:   2  02:42:29  -2.91  -2.90  -623.828333    4      1      
iter:   3  02:45:33  -3.20  -2.67  -623.871355    4      1      
iter:   4  02:48:38  -3.38  -2.48  -623.809409    3      1      
iter:   5  02:51:43  -3.62  -2.69  -623.738851    3      1      
iter:   6  02:54:46  -3.78  -3.45  -623.735609    3      1      
iter:   7  02:57:50  -3.91  -3.46  -623.738498    3      1      
iter:   8  03:00:54  -3.77  -3.32  -623.730723    2      1      
iter:   9  03:03:56  -4.07  -3.57  -623.736325    2      1      
iter:  10  03:06:59  -4.60  -3.47  -623.731819    3      1      
iter:  11  03:10:03  -4.94  -3.90  -623.732436    3      1      
iter:  12  03:13:06  -5.17  -3.94  -623.731971    2      1      
iter:  13  03:16:10  -5.37  -4.14  -623.731910    2      1      
iter:  14  03:19:13  -5.64  -4.23  -623.732196    2      1      
iter:  15  03:22:17  -5.83  -4.18  -623.731274    2      1      
iter:  16  03:25:20  -6.14  -4.12  -623.732419    2      1      
iter:  17  03:28:24  -6.30  -4.13  -623.731921    2      1      
iter:  18  03:31:27  -6.58  -4.34  -623.731874    2      1      
iter:  19  03:34:30  -6.52  -4.49  -623.731996    2      1      
iter:  20  03:37:33  -6.30  -4.42  -623.731478    2      1      
iter:  21  03:40:36  -6.52  -4.46  -623.731735    2      1      
iter:  22  03:43:39  -6.79  -4.86  -623.731643    2      1      
iter:  23  03:46:42  -7.09  -4.77  -623.731760    2      1      
iter:  24  03:49:44  -7.40  -4.91  -623.731826    2      1      
iter:  25  03:52:47  -7.58  -4.93  -623.731814    2      1      

Converged after 25 iterations.

Dipole moment: (-59.248942, -28.224361, -0.755993) |e|*Ang

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

Kinetic:       +193.702066
Potential:     -402.076168
External:        +0.000000
XC:            -427.197028
Entropy (-ST):   -1.356218
Local:          +12.517425
--------------------------
Free energy:   -624.409923
Extrapolated:  -623.731814

Fermi level: -5.58417

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.49830    0.06614
  0   316     -5.45684    0.04860
  0   317     -5.44065    0.04273
  0   318     -5.41282    0.03394

  1   315     -5.73039    0.36083
  1   316     -5.68591    0.32643
  1   317     -5.67082    0.31289
  1   318     -5.60625    0.24665



Forces in eV/Ang:
  0 O     0.00000   -0.00892    0.77091
  1 Mo   -0.00000    0.05885   -3.08883
  2 Mo    0.00000   -0.00086    2.35928
  3 O     2.46803    0.00268   -0.41894
  4 O    -2.46803    0.00268   -0.41894
  5 O     0.00000   -0.02525    2.49644
  6 O     0.00000   -0.00167   -3.06547
  7 Mo    0.00000   -0.19387   -0.00968
  8 Mo   -0.00000    0.14335    0.29796
  9 O     2.61362    0.07126   -0.21646
 10 O    -2.61362    0.07126   -0.21646
 11 O     0.00000   -0.01049    2.19481
 12 O     0.00000   -0.01358   -0.02325
 13 Mo   -0.00000    0.04784    0.01388
 14 Mo    0.00000   -0.00380    0.01380
 15 O     0.01441    0.01587   -0.01349
 16 O    -0.01441    0.01587   -0.01349
 17 O     0.00000   -0.11939    0.27290
 18 O     0.00000   -0.04267    0.00604
 19 Mo   -0.00000    0.09967   -0.07743
 20 Mo   -0.00000    0.56485   -3.69978
 21 O    -0.31977    0.23643    0.41178
 22 O     0.31977    0.23643    0.41178
 23 O     0.00000   -0.22497   -0.01778
 24 O    -0.00000    0.00632    0.78962
 25 Mo    0.00000   -0.00158   -3.08831
 26 Mo    0.00000    0.00027    2.35004
 27 O     2.47283   -0.00353   -0.41776
 28 O    -2.47283   -0.00353   -0.41776
 29 O     0.00000   -0.00223    2.41453
 30 O     0.00000   -0.01493   -3.02906
 31 Mo   -0.00000    0.21647    0.02556
 32 Mo    0.00000   -0.17823    0.17248
 33 O     2.65171   -0.03964   -0.20511
 34 O    -2.65171   -0.03964   -0.20511
 35 O    -0.00000    0.07860    2.23462
 36 O    -0.00000    0.08823   -0.05307
 37 Mo   -0.00000    0.06888   -0.02460
 38 Mo    0.00000   -0.02040    0.06269
 39 O     0.01978    0.00305   -0.00647
 40 O    -0.01978    0.00305   -0.00647
 41 O    -0.00000    0.04887   -0.12684
 42 O    -0.00000    0.06433   -0.08662
 43 Mo   -0.00000    0.11498   -0.14884
 44 Mo    0.00000   -1.99551    0.41225
 45 O    -0.33069   -0.11351   -0.06858
 46 O     0.33069   -0.11351   -0.06858
 47 O     0.00000   -0.13139   -0.00930
 48 O     0.00000   -0.00148    0.82574
 49 Mo    0.00000   -0.03061   -3.07833
 50 Mo    0.00000    0.00007    2.32828
 51 O     2.46072    0.00119   -0.42341
 52 O    -2.46072    0.00119   -0.42341
 53 O     0.00000   -0.01957    2.19816
 54 O    -0.00000    0.01003   -3.00227
 55 Mo    0.00000   -0.00709    0.20880
 56 Mo   -0.00000    0.08499   -1.06239
 57 O     2.54925   -0.04233   -0.23400
 58 O    -2.54925   -0.04233   -0.23400
 59 O     0.00000   -0.14931    2.21821
 60 O     0.00000   -0.04524    0.01523
 61 Mo    0.00000   -0.04699    0.04739
 62 Mo    0.00000    0.00722    0.02703
 63 O     0.00430    0.00486   -0.01185
 64 O    -0.00430    0.00486   -0.01185
 65 O    -0.00000    0.04079   -0.14478
 66 O    -0.00000    0.03819   -0.04130
 67 Mo    0.00000   -0.02701   -0.30317
 68 Mo    0.00000   -0.05440    0.47429
 69 O    -0.26438   -0.37030    0.44108
 70 O     0.26438   -0.37030    0.44108
 71 O    -0.00000    0.10390    0.14304
 72 N    -0.00000    2.61072    2.94619
 73 O     0.00000   -0.61552   -1.25743

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.354770   24.843055    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.822922   25.139570    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:59:28  -2.24   +inf  -624.009682    3      1      
iter:   2  04:02:32  -2.50  -2.62  -626.281372    3      1      
iter:   3  04:05:36  -2.80  -1.91  -624.068141    3      1      
iter:   4  04:08:40  -3.22  -2.42  -623.964592    3      1      
iter:   5  04:11:43  -3.52  -2.67  -623.906557    3      1      
iter:   6  04:14:48  -3.92  -3.25  -623.900769    2      1      
iter:   7  04:17:51  -3.86  -3.44  -623.895710    3      1      
iter:   8  04:20:55  -3.68  -3.57  -623.895542    3      1      
iter:   9  04:23:58  -3.86  -3.54  -623.893721    2      1      
iter:  10  04:27:02  -4.47  -3.84  -623.893168    2      1      
iter:  11  04:30:06  -4.85  -3.77  -623.894912    3      1      
iter:  12  04:33:09  -5.08  -3.75  -623.892245    2      1      
iter:  13  04:36:13  -5.36  -3.90  -623.893147    2      1      
iter:  14  04:39:17  -5.59  -4.20  -623.893359    2      1      
iter:  15  04:42:21  -5.75  -4.21  -623.893525    2      1      
iter:  16  04:45:23  -6.03  -4.23  -623.894000    2      1      
iter:  17  04:48:27  -6.22  -4.05  -623.893383    2      1      
iter:  18  04:51:31  -6.50  -4.33  -623.893385    2      1      
iter:  19  04:54:34  -6.34  -4.43  -623.893411    2      1      
iter:  20  04:57:37  -6.30  -4.52  -623.892879    2      1      
iter:  21  05:00:41  -7.00  -4.49  -623.893237    2      1      
iter:  22  05:03:43  -7.04  -4.79  -623.893233    2      1      
iter:  23  05:06:45  -7.23  -4.93  -623.893249    2      1      
iter:  24  05:09:49  -7.22  -4.99  -623.893149    2      1      
iter:  25  05:12:52  -7.63  -5.21  -623.893221    1      1      

Converged after 25 iterations.

Dipole moment: (-59.248657, -28.220438, -0.725066) |e|*Ang

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

Kinetic:       +193.668579
Potential:     -401.999481
External:        +0.000000
XC:            -427.412130
Entropy (-ST):   -1.358033
Local:          +12.528827
--------------------------
Free energy:   -624.572237
Extrapolated:  -623.893221

Fermi level: -5.55451

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.46925    0.06642
  0   316     -5.42716    0.04859
  0   317     -5.41057    0.04259
  0   318     -5.38360    0.03406

  1   315     -5.70133    0.36124
  1   316     -5.65630    0.32648
  1   317     -5.63988    0.31171
  1   318     -5.57658    0.24665



Forces in eV/Ang:
  0 O     0.00000   -0.00895    0.76960
  1 Mo   -0.00000    0.05946   -3.08781
  2 Mo    0.00000   -0.00089    2.35925
  3 O     2.46819    0.00271   -0.41928
  4 O    -2.46819    0.00271   -0.41928
  5 O     0.00000   -0.02526    2.49559
  6 O     0.00000   -0.00167   -3.06567
  7 Mo    0.00000   -0.19375   -0.01005
  8 Mo   -0.00000    0.14360    0.29881
  9 O     2.61368    0.07123   -0.21663
 10 O    -2.61368    0.07123   -0.21663
 11 O     0.00000   -0.01029    2.19529
 12 O     0.00000   -0.01375   -0.02424
 13 Mo   -0.00000    0.05205    0.01374
 14 Mo    0.00000   -0.00485    0.01422
 15 O     0.01540    0.01615   -0.01335
 16 O    -0.01540    0.01615   -0.01335
 17 O     0.00000   -0.12278    0.29532
 18 O     0.00000   -0.04309    0.00563
 19 Mo   -0.00000    0.10101   -0.10013
 20 Mo   -0.00000    0.52280   -3.34760
 21 O    -0.31752    0.24406    0.44733
 22 O     0.31752    0.24406    0.44733
 23 O     0.00000   -0.22386   -0.00832
 24 O    -0.00000    0.00645    0.78856
 25 Mo    0.00000   -0.00207   -3.08700
 26 Mo    0.00000    0.00026    2.35008
 27 O     2.47294   -0.00353   -0.41812
 28 O    -2.47294   -0.00353   -0.41812
 29 O     0.00000   -0.00213    2.41372
 30 O     0.00000   -0.01489   -3.02916
 31 Mo   -0.00000    0.21626    0.02537
 32 Mo    0.00000   -0.17770    0.17420
 33 O     2.65156   -0.03982   -0.20536
 34 O    -2.65156   -0.03982   -0.20536
 35 O    -0.00000    0.07836    2.23480
 36 O    -0.00000    0.09061   -0.05459
 37 Mo   -0.00000    0.06921   -0.03784
 38 Mo    0.00000   -0.01981    0.06064
 39 O     0.02088    0.00323   -0.00617
 40 O    -0.02088    0.00323   -0.00617
 41 O    -0.00000    0.04839   -0.12047
 42 O    -0.00000    0.06381   -0.08296
 43 Mo   -0.00000    0.11803   -0.15799
 44 Mo    0.00000   -1.96961    0.30892
 45 O    -0.33597   -0.15058   -0.05519
 46 O     0.33597   -0.15058   -0.05519
 47 O     0.00000   -0.13826   -0.00123
 48 O     0.00000   -0.00153    0.82475
 49 Mo    0.00000   -0.03080   -3.07739
 50 Mo    0.00000    0.00006    2.32842
 51 O     2.46087    0.00120   -0.42379
 52 O    -2.46087    0.00120   -0.42379
 53 O     0.00000   -0.01970    2.19744
 54 O    -0.00000    0.00997   -3.00259
 55 Mo    0.00000   -0.00691    0.20815
 56 Mo   -0.00000    0.08466   -1.06099
 57 O     2.54929   -0.04220   -0.23417
 58 O    -2.54929   -0.04220   -0.23417
 59 O     0.00000   -0.14924    2.21886
 60 O     0.00000   -0.04554    0.01313
 61 Mo    0.00000   -0.05138    0.05234
 62 Mo    0.00000    0.00729    0.02725
 63 O     0.00491    0.00472   -0.01115
 64 O    -0.00491    0.00472   -0.01115
 65 O    -0.00000    0.04872   -0.15352
 66 O    -0.00000    0.04118   -0.04080
 67 Mo    0.00000   -0.01920   -0.31697
 68 Mo    0.00000   -0.05686    0.47754
 69 O    -0.25766   -0.36245    0.44361
 70 O     0.25766   -0.36245    0.44361
 71 O    -0.00000    0.10212    0.15288
 72 N    -0.00000    2.60934    2.37781
 73 O     0.00000   -0.58752   -0.95401

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.391838   24.858088    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.822248   25.122297    ( 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  05:21:22  -2.26   +inf  -624.168656    3      1      
iter:   2  05:24:27  -2.46  -2.58  -626.869863    3      1      
iter:   3  05:27:31  -2.76  -1.87  -624.195362    3      1      
iter:   4  05:30:37  -3.21  -2.44  -624.120659    3      1      
iter:   5  05:33:42  -3.48  -2.61  -624.047445    3      1      
iter:   6  05:36:46  -3.89  -3.22  -624.040716    2      1      
iter:   7  05:39:50  -3.86  -3.43  -624.035197    3      1      
iter:   8  05:42:55  -3.68  -3.56  -624.039867    3      1      
iter:   9  05:45:58  -3.90  -3.32  -624.033722    3      1      
iter:  10  05:49:03  -4.15  -3.08  -624.033195    3      1      
iter:  11  05:52:06  -4.72  -3.88  -624.033959    2      1      
iter:  12  05:55:12  -4.97  -3.79  -624.032526    3      1      
iter:  13  05:58:16  -5.27  -3.92  -624.032353    2      1      
iter:  14  06:01:22  -5.43  -4.07  -624.033465    2      1      
iter:  15  06:04:26  -5.69  -4.03  -624.033191    2      1      
iter:  16  06:07:31  -5.76  -4.21  -624.033329    2      1      
iter:  17  06:10:37  -6.17  -4.25  -624.033288    2      1      
iter:  18  06:13:42  -6.38  -4.26  -624.032900    2      1      
iter:  19  06:16:47  -6.73  -4.66  -624.033268    2      1      
iter:  20  06:19:49  -6.70  -4.35  -624.032852    2      1      
iter:  21  06:22:53  -6.89  -4.72  -624.032851    2      1      
iter:  22  06:25:56  -7.08  -4.80  -624.032775    2      1      
iter:  23  06:28:59  -7.31  -4.83  -624.032866    2      1      
iter:  24  06:32:03  -7.30  -5.00  -624.032689    2      1      
iter:  25  06:35:06  -7.38  -4.77  -624.032878    2      1      
iter:  26  06:38:09  -7.74  -5.11  -624.032875    2      1      

Converged after 26 iterations.

Dipole moment: (-59.248450, -28.219384, -0.693696) |e|*Ang

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

Kinetic:       +193.983945
Potential:     -402.199386
External:        +0.000000
XC:            -427.678630
Entropy (-ST):   -1.359848
Local:          +12.541120
--------------------------
Free energy:   -624.712799
Extrapolated:  -624.032875

Fermi level: -5.52452

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.43984    0.06669
  0   316     -5.39713    0.04858
  0   317     -5.38002    0.04239
  0   318     -5.35388    0.03414

  1   315     -5.67183    0.36157
  1   316     -5.62631    0.32648
  1   317     -5.60851    0.31042
  1   318     -5.54659    0.24665



Forces in eV/Ang:
  0 O     0.00000   -0.00897    0.76779
  1 Mo   -0.00000    0.06008   -3.08649
  2 Mo    0.00000   -0.00093    2.35896
  3 O     2.46864    0.00275   -0.41934
  4 O    -2.46864    0.00275   -0.41934
  5 O     0.00000   -0.02526    2.49539
  6 O     0.00000   -0.00165   -3.06501
  7 Mo    0.00000   -0.19360   -0.01012
  8 Mo   -0.00000    0.14374    0.29981
  9 O     2.61358    0.07115   -0.21684
 10 O    -2.61358    0.07115   -0.21684
 11 O     0.00000   -0.01011    2.19519
 12 O     0.00000   -0.01395   -0.02566
 13 Mo   -0.00000    0.05588    0.01344
 14 Mo    0.00000   -0.00569    0.01369
 15 O     0.01612    0.01632   -0.01364
 16 O    -0.01612    0.01632   -0.01364
 17 O     0.00000   -0.12526    0.31615
 18 O     0.00000   -0.04259    0.00646
 19 Mo   -0.00000    0.09929   -0.11958
 20 Mo   -0.00000    0.44946   -3.07543
 21 O    -0.30617    0.24616    0.48434
 22 O     0.30617    0.24616    0.48434
 23 O     0.00000   -0.22412    0.00145
 24 O    -0.00000    0.00656    0.78698
 25 Mo    0.00000   -0.00250   -3.08540
 26 Mo    0.00000    0.00026    2.34988
 27 O     2.47335   -0.00353   -0.41823
 28 O    -2.47335   -0.00353   -0.41823
 29 O     0.00000   -0.00201    2.41352
 30 O     0.00000   -0.01484   -3.02842
 31 Mo   -0.00000    0.21600    0.02548
 32 Mo    0.00000   -0.17722    0.17585
 33 O     2.65133   -0.03995   -0.20566
 34 O    -2.65133   -0.03995   -0.20566
 35 O    -0.00000    0.07822    2.23473
 36 O    -0.00000    0.09253   -0.05628
 37 Mo   -0.00000    0.06901   -0.05168
 38 Mo    0.00000   -0.01941    0.05844
 39 O     0.02167    0.00341   -0.00618
 40 O    -0.02167    0.00341   -0.00618
 41 O    -0.00000    0.04762   -0.11200
 42 O    -0.00000    0.06313   -0.08038
 43 Mo   -0.00000    0.12288   -0.16885
 44 Mo    0.00000   -1.93196    0.21263
 45 O    -0.33577   -0.18294   -0.03879
 46 O     0.33577   -0.18294   -0.03879
 47 O     0.00000   -0.14275    0.00704
 48 O     0.00000   -0.00155    0.82323
 49 Mo    0.00000   -0.03109   -3.07611
 50 Mo    0.00000    0.00002    2.32831
 51 O     2.46130    0.00121   -0.42384
 52 O    -2.46130    0.00121   -0.42384
 53 O     0.00000   -0.01981    2.19728
 54 O    -0.00000    0.00991   -3.00209
 55 Mo    0.00000   -0.00673    0.20774
 56 Mo   -0.00000    0.08446   -1.05953
 57 O     2.54917   -0.04207   -0.23437
 58 O    -2.54917   -0.04207   -0.23437
 59 O     0.00000   -0.14925    2.21936
 60 O     0.00000   -0.04566    0.01066
 61 Mo    0.00000   -0.05607    0.05596
 62 Mo    0.00000    0.00720    0.02675
 63 O     0.00529    0.00470   -0.01086
 64 O    -0.00529    0.00470   -0.01086
 65 O    -0.00000    0.05522   -0.16412
 66 O    -0.00000    0.04347   -0.04091
 67 Mo    0.00000   -0.01226   -0.32878
 68 Mo    0.00000   -0.05242    0.48774
 69 O    -0.24802   -0.35209    0.44832
 70 O     0.24802   -0.35209    0.44832
 71 O    -0.00000    0.10096    0.16431
 72 N    -0.00000    2.47317    1.76940
 73 O     0.00000   -0.43602   -0.66982

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.429705   24.870974    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.822796   25.107448    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:44:45  -2.28   +inf  -624.336185    4      1      
iter:   2  06:47:50  -2.35  -2.50  -628.324038    3      1      
iter:   3  06:50:56  -2.67  -1.79  -624.302356    3      1      
iter:   4  06:54:01  -3.13  -2.45  -624.271444    3      1      
iter:   5  06:57:07  -3.42  -2.54  -624.164897    3      1      
iter:   6  07:00:12  -3.83  -3.16  -624.155447    2      1      
iter:   7  07:03:16  -3.83  -3.41  -624.150262    3      1      
iter:   8  07:06:21  -3.70  -3.50  -624.164786    3      1      
iter:   9  07:09:25  -4.03  -3.08  -624.147431    3      1      
iter:  10  07:12:29  -4.05  -3.14  -624.148096    2      1      
iter:  11  07:15:34  -4.35  -3.83  -624.149716    2      1      
iter:  12  07:18:39  -4.76  -3.70  -624.147133    2      1      
iter:  13  07:21:42  -5.12  -3.99  -624.147830    2      1      
iter:  14  07:24:48  -5.30  -4.08  -624.147845    3      1      
iter:  15  07:27:54  -5.69  -4.03  -624.147862    2      1      
iter:  16  07:30:58  -5.79  -4.23  -624.148314    2      1      
iter:  17  07:34:03  -6.20  -4.11  -624.147989    2      1      
iter:  18  07:37:06  -6.47  -4.27  -624.148114    2      1      
iter:  19  07:40:10  -6.41  -4.25  -624.147588    2      1      
iter:  20  07:43:14  -6.49  -4.44  -624.147589    2      1      
iter:  21  07:46:18  -6.56  -4.36  -624.147492    2      1      
iter:  22  07:49:21  -6.56  -4.46  -624.147203    2      1      
iter:  23  07:52:23  -6.53  -4.35  -624.147837    2      1      
iter:  24  07:55:26  -7.13  -4.63  -624.147644    2      1      
iter:  25  07:58:29  -7.20  -5.04  -624.147796    2      1      
iter:  26  08:01:36  -7.56  -4.80  -624.147625    2      1      

Converged after 26 iterations.

Dipole moment: (-59.248248, -28.221151, -0.660265) |e|*Ang

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

Kinetic:       +194.764558
Potential:     -402.766259
External:        +0.000000
XC:            -428.013593
Entropy (-ST):   -1.361724
Local:          +12.548532
--------------------------
Free energy:   -624.828487
Extrapolated:  -624.147625

Fermi level: -5.49212

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.40786    0.06689
  0   316     -5.36494    0.04866
  0   317     -5.34703    0.04219
  0   318     -5.32165    0.03419

  1   315     -5.63973    0.36177
  1   316     -5.59402    0.32657
  1   317     -5.57445    0.30886
  1   318     -5.51440    0.24688



Forces in eV/Ang:
  0 O     0.00000   -0.00900    0.76616
  1 Mo   -0.00000    0.06070   -3.08437
  2 Mo    0.00000   -0.00096    2.36014
  3 O     2.46926    0.00279   -0.41924
  4 O    -2.46926    0.00279   -0.41924
  5 O     0.00000   -0.02528    2.49494
  6 O     0.00000   -0.00160   -3.06444
  7 Mo    0.00000   -0.19333   -0.00978
  8 Mo   -0.00000    0.14387    0.30141
  9 O     2.61357    0.07104   -0.21680
 10 O    -2.61357    0.07104   -0.21680
 11 O     0.00000   -0.00989    2.19553
 12 O     0.00000   -0.01395   -0.02650
 13 Mo   -0.00000    0.05993    0.01469
 14 Mo    0.00000   -0.00657    0.01353
 15 O     0.01654    0.01632   -0.01347
 16 O    -0.01654    0.01632   -0.01347
 17 O     0.00000   -0.12697    0.33644
 18 O     0.00000   -0.04181    0.00806
 19 Mo   -0.00000    0.09446   -0.14059
 20 Mo   -0.00000    0.37681   -2.90183
 21 O    -0.28601    0.24382    0.51530
 22 O     0.28601    0.24382    0.51530
 23 O     0.00000   -0.22301    0.01211
 24 O    -0.00000    0.00670    0.78555
 25 Mo    0.00000   -0.00288   -3.08295
 26 Mo    0.00000    0.00024    2.35110
 27 O     2.47389   -0.00354   -0.41818
 28 O    -2.47389   -0.00354   -0.41818
 29 O     0.00000   -0.00186    2.41305
 30 O     0.00000   -0.01482   -3.02777
 31 Mo   -0.00000    0.21565    0.02602
 32 Mo    0.00000   -0.17693    0.17783
 33 O     2.65121   -0.04005   -0.20573
 34 O    -2.65121   -0.04005   -0.20573
 35 O    -0.00000    0.07797    2.23485
 36 O    -0.00000    0.09381   -0.05711
 37 Mo   -0.00000    0.06930   -0.06449
 38 Mo    0.00000   -0.01919    0.05751
 39 O     0.02237    0.00354   -0.00589
 40 O    -0.02237    0.00354   -0.00589
 41 O    -0.00000    0.04694   -0.10222
 42 O    -0.00000    0.06219   -0.07791
 43 Mo   -0.00000    0.13057   -0.18153
 44 Mo    0.00000   -1.89498    0.10332
 45 O    -0.33644   -0.21121   -0.01026
 46 O     0.33644   -0.21121   -0.01026
 47 O     0.00000   -0.14706    0.01512
 48 O     0.00000   -0.00156    0.82196
 49 Mo    0.00000   -0.03145   -3.07403
 50 Mo    0.00000   -0.00001    2.32960
 51 O     2.46191    0.00123   -0.42375
 52 O    -2.46191    0.00123   -0.42375
 53 O     0.00000   -0.01991    2.19690
 54 O    -0.00000    0.00987   -3.00167
 55 Mo    0.00000   -0.00658    0.20758
 56 Mo   -0.00000    0.08441   -1.05756
 57 O     2.54915   -0.04194   -0.23429
 58 O    -2.54915   -0.04194   -0.23429
 59 O     0.00000   -0.14919    2.22017
 60 O     0.00000   -0.04545    0.00879
 61 Mo    0.00000   -0.06143    0.05970
 62 Mo    0.00000    0.00734    0.02732
 63 O     0.00560    0.00490   -0.01024
 64 O    -0.00560    0.00490   -0.01024
 65 O    -0.00000    0.06043   -0.17261
 66 O    -0.00000    0.04569   -0.04095
 67 Mo    0.00000   -0.00638   -0.34244
 68 Mo    0.00000   -0.04319    0.48524
 69 O    -0.23482   -0.34126    0.45212
 70 O     0.23482   -0.34126    0.45212
 71 O    -0.00000    0.09912    0.17437
 72 N    -0.00000    2.24350    1.28101
 73 O     0.00000   -0.09130   -0.31417

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.468053   24.882353    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.826349   25.097001    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:08:12  -2.31   +inf  -624.375398    4      1      
iter:   2  08:11:17  -2.55  -2.60  -626.412508    3      1      
iter:   3  08:14:22  -2.81  -1.94  -624.478755    4      1      
iter:   4  08:17:28  -3.17  -2.36  -624.319292    3      1      
iter:   5  08:20:33  -3.45  -2.64  -624.251460    3      1      
iter:   6  08:23:37  -3.80  -3.25  -624.247823    3      1      
iter:   7  08:26:42  -3.85  -3.39  -624.241945    3      1      
iter:   8  08:29:46  -3.74  -3.57  -624.242053    2      1      
iter:   9  08:32:51  -3.85  -3.55  -624.237476    3      1      
iter:  10  08:35:55  -4.25  -3.26  -624.244923    2      1      
iter:  11  08:39:00  -4.60  -3.41  -624.239007    2      1      
iter:  12  08:42:05  -4.86  -3.93  -624.239982    2      1      
iter:  13  08:45:09  -5.12  -3.99  -624.238750    2      1      
iter:  14  08:48:13  -5.56  -3.98  -624.238888    3      1      
iter:  15  08:51:17  -5.72  -4.09  -624.239569    2      1      
iter:  16  08:54:22  -5.86  -4.23  -624.239362    2      1      
iter:  17  08:57:25  -6.14  -4.41  -624.239933    2      1      
iter:  18  09:00:29  -6.43  -4.20  -624.239721    2      1      
iter:  19  09:03:33  -6.57  -4.35  -624.239150    2      1      
iter:  20  09:06:37  -6.80  -4.55  -624.239569    2      1      
iter:  21  09:09:40  -6.94  -4.54  -624.239444    2      1      
iter:  22  09:12:44  -7.09  -4.75  -624.239172    2      1      
iter:  23  09:15:47  -7.40  -4.74  -624.239299    2      1      
iter:  24  09:18:51  -7.47  -5.12  -624.239366    2      1      

Converged after 24 iterations.

Dipole moment: (-59.248094, -28.225602, -0.626271) |e|*Ang

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

Kinetic:       +195.735938
Potential:     -403.487500
External:        +0.000000
XC:            -428.359055
Entropy (-ST):   -1.363142
Local:          +12.552822
--------------------------
Free energy:   -624.920937
Extrapolated:  -624.239366

Fermi level: -5.45977

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.37617    0.06720
  0   316     -5.33233    0.04855
  0   317     -5.31401    0.04196
  0   318     -5.28924    0.03417

  1   315     -5.60776    0.36202
  1   316     -5.56157    0.32648
  1   317     -5.54045    0.30730
  1   318     -5.48186    0.24667



Forces in eV/Ang:
  0 O     0.00000   -0.00902    0.76485
  1 Mo   -0.00000    0.06126   -3.08344
  2 Mo    0.00000   -0.00100    2.35966
  3 O     2.46905    0.00284   -0.41978
  4 O    -2.46905    0.00284   -0.41978
  5 O     0.00000   -0.02526    2.49401
  6 O     0.00000   -0.00154   -3.06458
  7 Mo    0.00000   -0.19307   -0.01043
  8 Mo   -0.00000    0.14389    0.30188
  9 O     2.61351    0.07088   -0.21742
 10 O    -2.61351    0.07088   -0.21742
 11 O     0.00000   -0.00969    2.19514
 12 O     0.00000   -0.01392   -0.02812
 13 Mo   -0.00000    0.06327    0.01607
 14 Mo    0.00000   -0.00751    0.01303
 15 O     0.01746    0.01621   -0.01335
 16 O    -0.01746    0.01621   -0.01335
 17 O     0.00000   -0.12869    0.35725
 18 O     0.00000   -0.04052    0.01077
 19 Mo   -0.00000    0.08819   -0.15884
 20 Mo   -0.00000    0.29625   -2.77129
 21 O    -0.25783    0.23747    0.54371
 22 O     0.25783    0.23747    0.54371
 23 O     0.00000   -0.22254    0.02190
 24 O    -0.00000    0.00683    0.78441
 25 Mo    0.00000   -0.00317   -3.08165
 26 Mo    0.00000    0.00025    2.35066
 27 O     2.47361   -0.00355   -0.41874
 28 O    -2.47361   -0.00355   -0.41874
 29 O     0.00000   -0.00175    2.41210
 30 O     0.00000   -0.01467   -3.02786
 31 Mo   -0.00000    0.21529    0.02553
 32 Mo    0.00000   -0.17670    0.17866
 33 O     2.65113   -0.04008   -0.20644
 34 O    -2.65113   -0.04008   -0.20644
 35 O    -0.00000    0.07778    2.23442
 36 O    -0.00000    0.09476   -0.05841
 37 Mo   -0.00000    0.06964   -0.07919
 38 Mo    0.00000   -0.01886    0.05696
 39 O     0.02349    0.00376   -0.00533
 40 O    -0.02349    0.00376   -0.00533
 41 O    -0.00000    0.04637   -0.08998
 42 O    -0.00000    0.06078   -0.07650
 43 Mo   -0.00000    0.13960   -0.19494
 44 Mo    0.00000   -1.84769   -0.00334
 45 O    -0.33750   -0.23647    0.02650
 46 O     0.33750   -0.23647    0.02650
 47 O     0.00000   -0.15057    0.02439
 48 O     0.00000   -0.00155    0.82101
 49 Mo    0.00000   -0.03189   -3.07309
 50 Mo    0.00000   -0.00008    2.32923
 51 O     2.46167    0.00125   -0.42427
 52 O    -2.46167    0.00125   -0.42427
 53 O     0.00000   -0.01996    2.19588
 54 O    -0.00000    0.00971   -3.00200
 55 Mo    0.00000   -0.00643    0.20646
 56 Mo   -0.00000    0.08441   -1.05658
 57 O     2.54904   -0.04180   -0.23486
 58 O    -2.54904   -0.04180   -0.23486
 59 O     0.00000   -0.14919    2.22049
 60 O     0.00000   -0.04501    0.00565
 61 Mo    0.00000   -0.06689    0.06244
 62 Mo    0.00000    0.00723    0.02770
 63 O     0.00624    0.00523   -0.00968
 64 O    -0.00624    0.00523   -0.00968
 65 O    -0.00000    0.06406   -0.18245
 66 O    -0.00000    0.04775   -0.04172
 67 Mo    0.00000   -0.00163   -0.35524
 68 Mo    0.00000   -0.02962    0.48401
 69 O    -0.21973   -0.32908    0.45822
 70 O     0.21973   -0.32908    0.45822
 71 O    -0.00000    0.09825    0.18455
 72 N    -0.00000    1.82113    0.77517
 73 O    -0.00000    0.36346    0.00943

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.506875   24.891986    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.834166   25.091879    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:25:28  -2.36   +inf  -624.475091    4      1      
iter:   2  09:28:33  -2.39  -2.51  -628.369765    3      1      
iter:   3  09:31:38  -2.73  -1.79  -624.398263    3      1      
iter:   4  09:34:42  -3.17  -2.55  -624.412681    3      1      
iter:   5  09:37:47  -3.46  -2.59  -624.320276    3      1      
iter:   6  09:40:50  -3.82  -3.26  -624.313318    2      1      
iter:   7  09:43:53  -3.88  -3.48  -624.311607    3      1      
iter:   8  09:46:59  -3.83  -3.59  -624.317833    3      1      
iter:   9  09:50:03  -3.97  -3.26  -624.309201    3      1      
iter:  10  09:53:08  -4.20  -3.14  -624.307917    3      1      
iter:  11  09:56:12  -4.58  -3.67  -624.311105    2      1      
iter:  12  09:59:17  -4.85  -3.66  -624.309109    3      1      
iter:  13  10:02:21  -5.18  -3.97  -624.308452    2      1      
iter:  14  10:05:26  -5.56  -3.97  -624.309357    2      1      
iter:  15  10:08:30  -5.66  -4.21  -624.309321    2      1      
iter:  16  10:11:33  -5.92  -4.32  -624.309228    2      1      
iter:  17  10:14:37  -6.26  -4.46  -624.309707    2      1      
iter:  18  10:17:42  -6.28  -4.24  -624.309124    2      1      
iter:  19  10:20:45  -6.51  -4.37  -624.308881    2      1      
iter:  20  10:23:49  -6.69  -4.34  -624.309142    2      1      
iter:  21  10:26:53  -6.68  -4.80  -624.309396    2      1      
iter:  22  10:29:56  -6.90  -4.59  -624.309049    2      1      
iter:  23  10:33:00  -7.36  -4.78  -624.309173    2      1      
iter:  24  10:36:03  -7.64  -5.13  -624.309208    1      1      

Converged after 24 iterations.

Dipole moment: (-59.247932, -28.232155, -0.594010) |e|*Ang

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

Kinetic:       +196.749160
Potential:     -404.248900
External:        +0.000000
XC:            -428.682537
Entropy (-ST):   -1.364436
Local:          +12.555287
--------------------------
Free energy:   -624.991427
Extrapolated:  -624.309208

Fermi level: -5.42854

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.34530    0.06736
  0   316     -5.30119    0.04859
  0   317     -5.28219    0.04176
  0   318     -5.25795    0.03416

  1   315     -5.57671    0.36215
  1   316     -5.53038    0.32652
  1   317     -5.50701    0.30520
  1   318     -5.45073    0.24678



Forces in eV/Ang:
  0 O     0.00000   -0.00905    0.76365
  1 Mo   -0.00000    0.06183   -3.08141
  2 Mo    0.00000   -0.00103    2.36074
  3 O     2.46966    0.00289   -0.41966
  4 O    -2.46966    0.00289   -0.41966
  5 O     0.00000   -0.02527    2.49356
  6 O     0.00000   -0.00144   -3.06394
  7 Mo    0.00000   -0.19264   -0.01019
  8 Mo   -0.00000    0.14383    0.30343
  9 O     2.61342    0.07074   -0.21748
 10 O    -2.61342    0.07074   -0.21748
 11 O     0.00000   -0.00948    2.19521
 12 O     0.00000   -0.01380   -0.02924
 13 Mo   -0.00000    0.06624    0.01759
 14 Mo    0.00000   -0.00814    0.01162
 15 O     0.01801    0.01605   -0.01336
 16 O    -0.01801    0.01605   -0.01336
 17 O     0.00000   -0.13052    0.37961
 18 O     0.00000   -0.03881    0.01280
 19 Mo   -0.00000    0.08150   -0.17258
 20 Mo   -0.00000    0.22506   -2.65960
 21 O    -0.22505    0.22832    0.56591
 22 O     0.22505    0.22832    0.56591
 23 O     0.00000   -0.22350    0.03190
 24 O    -0.00000    0.00694    0.78333
 25 Mo    0.00000   -0.00338   -3.07929
 26 Mo    0.00000    0.00027    2.35177
 27 O     2.47413   -0.00356   -0.41865
 28 O    -2.47413   -0.00356   -0.41865
 29 O     0.00000   -0.00159    2.41161
 30 O     0.00000   -0.01458   -3.02714
 31 Mo   -0.00000    0.21482    0.02592
 32 Mo    0.00000   -0.17664    0.18027
 33 O     2.65110   -0.04010   -0.20660
 34 O    -2.65110   -0.04010   -0.20660
 35 O    -0.00000    0.07754    2.23403
 36 O    -0.00000    0.09485   -0.05895
 37 Mo   -0.00000    0.07126   -0.09503
 38 Mo    0.00000   -0.01870    0.05673
 39 O     0.02438    0.00385   -0.00504
 40 O    -0.02438    0.00385   -0.00504
 41 O    -0.00000    0.04605   -0.07550
 42 O    -0.00000    0.05926   -0.07569
 43 Mo   -0.00000    0.14916   -0.20870
 44 Mo    0.00000   -1.79052   -0.10436
 45 O    -0.34231   -0.25779    0.07098
 46 O     0.34231   -0.25779    0.07098
 47 O     0.00000   -0.15272    0.03316
 48 O     0.00000   -0.00151    0.82015
 49 Mo    0.00000   -0.03243   -3.07102
 50 Mo    0.00000   -0.00016    2.33039
 51 O     2.46226    0.00128   -0.42413
 52 O    -2.46226    0.00128   -0.42413
 53 O     0.00000   -0.01999    2.19535
 54 O    -0.00000    0.00960   -3.00153
 55 Mo    0.00000   -0.00633    0.20610
 56 Mo   -0.00000    0.08456   -1.05459
 57 O     2.54887   -0.04165   -0.23486
 58 O    -2.54887   -0.04165   -0.23486
 59 O     0.00000   -0.14916    2.22094
 60 O     0.00000   -0.04420    0.00306
 61 Mo    0.00000   -0.07228    0.06470
 62 Mo    0.00000    0.00708    0.02806
 63 O     0.00650    0.00571   -0.00929
 64 O    -0.00650    0.00571   -0.00929
 65 O    -0.00000    0.06562   -0.19154
 66 O    -0.00000    0.04931   -0.04271
 67 Mo    0.00000    0.00203   -0.36656
 68 Mo    0.00000   -0.01417    0.48241
 69 O    -0.20291   -0.31697    0.46427
 70 O     0.20291   -0.31697    0.46427
 71 O    -0.00000    0.09728    0.19282
 72 N    -0.00000    1.27226    0.26078
 73 O    -0.00000    0.88719    0.28682

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.546186   24.899381    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.847851   25.093005    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:42:41  -2.41   +inf  -624.461550    3      1      
iter:   2  10:45:45  -2.61  -2.64  -626.486766    3      1      
iter:   3  10:48:49  -2.94  -1.94  -624.447646    3      1      
iter:   4  10:51:52  -3.32  -2.58  -624.429762    3      1      
iter:   5  10:54:57  -3.56  -2.69  -624.375920    3      1      
iter:   6  10:58:01  -3.87  -3.35  -624.371408    3      1      
iter:   7  11:01:04  -3.98  -3.56  -624.370003    3      1      
iter:   8  11:04:07  -3.98  -3.66  -624.368872    3      1      
iter:   9  11:07:11  -4.17  -3.81  -624.369150    3      1      
iter:  10  11:10:13  -4.51  -3.85  -624.367545    2      1      
iter:  11  11:13:17  -4.96  -3.73  -624.370460    3      1      
iter:  12  11:16:21  -5.20  -3.79  -624.368462    2      1      
iter:  13  11:19:24  -5.68  -4.09  -624.368742    2      1      
iter:  14  11:22:28  -5.73  -4.06  -624.368054    2      1      
iter:  15  11:25:30  -5.86  -4.10  -624.369123    2      1      
iter:  16  11:28:33  -6.02  -4.15  -624.368415    2      1      
iter:  17  11:31:37  -6.54  -4.47  -624.368567    2      1      
iter:  18  11:34:41  -6.49  -4.63  -624.368959    2      1      
iter:  19  11:37:44  -6.68  -4.40  -624.368635    2      1      
iter:  20  11:40:47  -6.96  -4.85  -624.368635    2      1      
iter:  21  11:43:50  -7.37  -4.75  -624.368678    2      1      
iter:  22  11:46:53  -7.52  -4.90  -624.368610    2      1      

Converged after 22 iterations.

Dipole moment: (-59.247837, -28.239910, -0.565545) |e|*Ang

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

Kinetic:       +197.561831
Potential:     -404.868803
External:        +0.000000
XC:            -428.939024
Entropy (-ST):   -1.365267
Local:          +12.560019
--------------------------
Free energy:   -625.051243
Extrapolated:  -624.368610

Fermi level: -5.40106

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.31820    0.06755
  0   316     -5.27373    0.04860
  0   317     -5.25429    0.04162
  0   318     -5.23047    0.03415

  1   315     -5.54949    0.36232
  1   316     -5.50299    0.32660
  1   317     -5.47695    0.30272
  1   318     -5.42321    0.24674



Forces in eV/Ang:
  0 O     0.00000   -0.00910    0.76252
  1 Mo   -0.00000    0.06237   -3.07961
  2 Mo    0.00000   -0.00108    2.36117
  3 O     2.46992    0.00295   -0.41972
  4 O    -2.46992    0.00295   -0.41972
  5 O     0.00000   -0.02528    2.49315
  6 O     0.00000   -0.00134   -3.06371
  7 Mo    0.00000   -0.19218   -0.01030
  8 Mo   -0.00000    0.14372    0.30435
  9 O     2.61360    0.07062   -0.21769
 10 O    -2.61360    0.07062   -0.21769
 11 O     0.00000   -0.00934    2.19555
 12 O     0.00000   -0.01350   -0.02979
 13 Mo   -0.00000    0.06848    0.02028
 14 Mo    0.00000   -0.00868    0.01095
 15 O     0.01852    0.01606   -0.01279
 16 O    -0.01852    0.01606   -0.01279
 17 O     0.00000   -0.13316    0.40582
 18 O     0.00000   -0.03715    0.01499
 19 Mo   -0.00000    0.07664   -0.17940
 20 Mo   -0.00000    0.16716   -2.53119
 21 O    -0.19071    0.21725    0.58166
 22 O     0.19071    0.21725    0.58166
 23 O     0.00000   -0.22638    0.04086
 24 O    -0.00000    0.00707    0.78226
 25 Mo    0.00000   -0.00347   -3.07709
 26 Mo    0.00000    0.00032    2.35221
 27 O     2.47433   -0.00360   -0.41872
 28 O    -2.47433   -0.00360   -0.41872
 29 O     0.00000   -0.00145    2.41116
 30 O     0.00000   -0.01445   -3.02678
 31 Mo   -0.00000    0.21435    0.02585
 32 Mo    0.00000   -0.17675    0.18116
 33 O     2.65145   -0.04009   -0.20692
 34 O    -2.65145   -0.04009   -0.20692
 35 O    -0.00000    0.07733    2.23379
 36 O    -0.00000    0.09416   -0.05885
 37 Mo   -0.00000    0.07409   -0.11157
 38 Mo    0.00000   -0.01825    0.05803
 39 O     0.02535    0.00375   -0.00401
 40 O    -0.02535    0.00375   -0.00401
 41 O    -0.00000    0.04594   -0.05590
 42 O    -0.00000    0.05760   -0.07581
 43 Mo   -0.00000    0.15714   -0.22306
 44 Mo    0.00000   -1.71456   -0.19082
 45 O    -0.35322   -0.27537    0.12103
 46 O     0.35322   -0.27537    0.12103
 47 O     0.00000   -0.15414    0.04191
 48 O     0.00000   -0.00148    0.81935
 49 Mo    0.00000   -0.03306   -3.06914
 50 Mo    0.00000   -0.00025    2.33090
 51 O     2.46248    0.00129   -0.42417
 52 O    -2.46248    0.00129   -0.42417
 53 O     0.00000   -0.01995    2.19477
 54 O    -0.00000    0.00945   -3.00141
 55 Mo    0.00000   -0.00626    0.20543
 56 Mo   -0.00000    0.08474   -1.05300
 57 O     2.54887   -0.04150   -0.23506
 58 O    -2.54887   -0.04150   -0.23506
 59 O     0.00000   -0.14913    2.22151
 60 O     0.00000   -0.04303    0.00060
 61 Mo    0.00000   -0.07735    0.06767
 62 Mo    0.00000    0.00661    0.02938
 63 O     0.00656    0.00632   -0.00843
 64 O    -0.00656    0.00632   -0.00843
 65 O    -0.00000    0.06496   -0.19956
 66 O    -0.00000    0.05026   -0.04403
 67 Mo   -0.00000    0.00452   -0.37631
 68 Mo    0.00000   -0.00114    0.48679
 69 O    -0.18613   -0.30622    0.47132
 70 O     0.18613   -0.30622    0.47132
 71 O    -0.00000    0.09759    0.19956
 72 N    -0.00000    0.86704   -0.14867
 73 O    -0.00000    1.41088    0.47679

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.585720   24.905468    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.867932   25.100378    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:04:39  -2.41   +inf  -624.445506    3      1      
iter:   2  12:07:45  -3.06  -3.02  -624.745524    3      1      
iter:   3  12:10:48  -3.39  -2.38  -624.462276    3      1      
iter:   4  12:13:53  -3.58  -2.72  -624.452097    3      1      
iter:   5  12:16:56  -3.71  -2.87  -624.426898    3      1      
iter:   6  12:19:59  -3.96  -3.43  -624.429187    3      1      
iter:   7  12:23:02  -4.08  -3.56  -624.425105    3      1      
iter:   8  12:26:05  -4.21  -3.57  -624.426008    2      1      
iter:   9  12:29:08  -4.51  -3.87  -624.427946    3      1      
iter:  10  12:32:13  -4.81  -3.78  -624.427705    3      1      
iter:  11  12:35:16  -5.11  -3.89  -624.425763    2      1      
iter:  12  12:38:20  -5.52  -3.94  -624.427084    2      1      
iter:  13  12:41:25  -5.93  -4.11  -624.426162    2      1      
iter:  14  12:44:30  -6.11  -4.32  -624.426170    2      1      
iter:  15  12:47:34  -6.24  -4.39  -624.426437    2      1      
iter:  16  12:50:39  -6.46  -4.52  -624.426348    2      1      
iter:  17  12:53:42  -6.58  -4.57  -624.426576    2      1      
iter:  18  12:56:46  -6.93  -4.72  -624.425983    2      1      
iter:  19  12:59:51  -6.91  -4.28  -624.426467    2      1      
iter:  20  13:02:53  -7.35  -4.80  -624.426357    2      1      
iter:  21  13:05:57  -7.64  -4.86  -624.426433    2      1      

Converged after 21 iterations.

Dipole moment: (-59.247768, -28.248108, -0.542874) |e|*Ang

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

Kinetic:       +197.924232
Potential:     -405.150727
External:        +0.000000
XC:            -429.083484
Entropy (-ST):   -1.365690
Local:          +12.566392
--------------------------
Free energy:   -625.109277
Extrapolated:  -624.426433

Fermi level: -5.37933

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.29679    0.06769
  0   316     -5.25205    0.04862
  0   317     -5.23228    0.04152
  0   318     -5.20882    0.03418

  1   315     -5.52809    0.36254
  1   316     -5.48131    0.32664
  1   317     -5.45238    0.29996
  1   318     -5.40137    0.24661



Forces in eV/Ang:
  0 O     0.00000   -0.00915    0.76114
  1 Mo   -0.00000    0.06288   -3.07883
  2 Mo    0.00000   -0.00112    2.36106
  3 O     2.47027    0.00302   -0.41983
  4 O    -2.47027    0.00302   -0.41983
  5 O     0.00000   -0.02531    2.49278
  6 O     0.00000   -0.00122   -3.06356
  7 Mo    0.00000   -0.19178   -0.01031
  8 Mo   -0.00000    0.14352    0.30548
  9 O     2.61362    0.07054   -0.21807
 10 O    -2.61362    0.07054   -0.21807
 11 O     0.00000   -0.00924    2.19593
 12 O     0.00000   -0.01310   -0.03062
 13 Mo   -0.00000    0.07001    0.02183
 14 Mo    0.00000   -0.00888    0.00909
 15 O     0.01901    0.01620   -0.01291
 16 O    -0.01901    0.01620   -0.01291
 17 O     0.00000   -0.13715    0.43540
 18 O     0.00000   -0.03563    0.01532
 19 Mo   -0.00000    0.07433   -0.17867
 20 Mo   -0.00000    0.16110   -2.34737
 21 O    -0.15912    0.20665    0.58961
 22 O     0.15912    0.20665    0.58961
 23 O     0.00000   -0.23112    0.04901
 24 O    -0.00000    0.00715    0.78090
 25 Mo    0.00000   -0.00341   -3.07603
 26 Mo    0.00000    0.00042    2.35213
 27 O     2.47463   -0.00364   -0.41885
 28 O    -2.47463   -0.00364   -0.41885
 29 O     0.00000   -0.00129    2.41073
 30 O     0.00000   -0.01431   -3.02645
 31 Mo   -0.00000    0.21393    0.02583
 32 Mo    0.00000   -0.17696    0.18207
 33 O     2.65181   -0.04010   -0.20728
 34 O    -2.65181   -0.04010   -0.20728
 35 O    -0.00000    0.07714    2.23310
 36 O    -0.00000    0.09273   -0.05875
 37 Mo   -0.00000    0.07852   -0.13108
 38 Mo    0.00000   -0.01766    0.05861
 39 O     0.02643    0.00348   -0.00370
 40 O    -0.02643    0.00348   -0.00370
 41 O    -0.00000    0.04644   -0.03480
 42 O    -0.00000    0.05580   -0.07636
 43 Mo   -0.00000    0.16244   -0.23535
 44 Mo    0.00000   -1.62374   -0.26266
 45 O    -0.37019   -0.28935    0.17477
 46 O     0.37019   -0.28935    0.17477
 47 O     0.00000   -0.15448    0.04977
 48 O     0.00000   -0.00142    0.81835
 49 Mo    0.00000   -0.03379   -3.06820
 50 Mo    0.00000   -0.00037    2.33093
 51 O     2.46277    0.00130   -0.42426
 52 O    -2.46277    0.00130   -0.42426
 53 O     0.00000   -0.01987    2.19418
 54 O    -0.00000    0.00928   -3.00132
 55 Mo    0.00000   -0.00620    0.20499
 56 Mo   -0.00000    0.08495   -1.05114
 57 O     2.54867   -0.04134   -0.23541
 58 O    -2.54867   -0.04134   -0.23541
 59 O     0.00000   -0.14912    2.22159
 60 O     0.00000   -0.04151   -0.00249
 61 Mo    0.00000   -0.08214    0.06941
 62 Mo    0.00000    0.00576    0.02957
 63 O     0.00646    0.00700   -0.00824
 64 O    -0.00646    0.00700   -0.00824
 65 O    -0.00000    0.06291   -0.20707
 66 O    -0.00000    0.05053   -0.04514
 67 Mo   -0.00000    0.00569   -0.38327
 68 Mo    0.00000    0.00245    0.49567
 69 O    -0.16946   -0.29709    0.47893
 70 O     0.16946   -0.29709    0.47893
 71 O    -0.00000    0.09840    0.20340
 72 N    -0.00000    0.42841   -0.52998
 73 O    -0.00000    1.73784    0.57391

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.625480   24.909839    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.895000   25.114028    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:26:42  -2.34   +inf  -624.501824    3      1      
iter:   2  13:29:46  -3.14  -3.19  -624.589696    3      1      
iter:   3  13:32:50  -3.61  -2.53  -624.494246    3      1      
iter:   4  13:35:54  -3.74  -3.51  -624.493142    3      1      
iter:   5  13:38:58  -3.89  -3.10  -624.492107    3      1      
iter:   6  13:42:02  -4.09  -3.47  -624.492942    3      1      
iter:   7  13:45:05  -4.27  -3.68  -624.490248    3      1      
iter:   8  13:48:09  -4.64  -3.55  -624.491635    2      1      
iter:   9  13:51:12  -5.17  -4.04  -624.490673    2      1      
iter:  10  13:54:15  -5.12  -3.90  -624.491114    2      1      
iter:  11  13:57:18  -5.47  -4.09  -624.491197    2      1      
iter:  12  14:00:21  -5.75  -4.08  -624.491593    2      1      
iter:  13  14:03:24  -5.97  -4.43  -624.491669    2      1      
iter:  14  14:06:29  -6.31  -4.62  -624.491649    2      1      
iter:  15  14:09:33  -6.40  -4.66  -624.491393    2      1      
iter:  16  14:12:36  -6.63  -4.55  -624.491940    2      1      
iter:  17  14:15:39  -6.96  -4.44  -624.491569    2      1      
iter:  18  14:18:42  -7.17  -4.79  -624.491678    2      1      
iter:  19  14:21:45  -7.14  -4.69  -624.491457    2      1      
iter:  20  14:24:48  -7.38  -4.77  -624.491660    2      1      
iter:  21  14:27:50  -7.67  -5.03  -624.491574    2      1      

Converged after 21 iterations.

Dipole moment: (-59.247730, -28.255890, -0.527704) |e|*Ang

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

Kinetic:       +197.660560
Potential:     -404.948609
External:        +0.000000
XC:            -429.089703
Entropy (-ST):   -1.365930
Local:          +12.569142
--------------------------
Free energy:   -625.174539
Extrapolated:  -624.491574

Fermi level: -5.36480

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.28260    0.06785
  0   316     -5.23756    0.04863
  0   317     -5.21772    0.04151
  0   318     -5.19458    0.03426

  1   315     -5.51405    0.36286
  1   316     -5.46689    0.32673
  1   317     -5.43490    0.29706
  1   318     -5.38660    0.24634



Forces in eV/Ang:
  0 O     0.00000   -0.00921    0.76020
  1 Mo   -0.00000    0.06335   -3.07787
  2 Mo    0.00000   -0.00114    2.36081
  3 O     2.47051    0.00308   -0.41971
  4 O    -2.47051    0.00308   -0.41971
  5 O     0.00000   -0.02536    2.49295
  6 O     0.00000   -0.00107   -3.06313
  7 Mo    0.00000   -0.19140   -0.00988
  8 Mo   -0.00000    0.14333    0.30657
  9 O     2.61382    0.07054   -0.21787
 10 O    -2.61382    0.07054   -0.21787
 11 O     0.00000   -0.00922    2.19722
 12 O     0.00000   -0.01243   -0.03061
 13 Mo   -0.00000    0.07122    0.02366
 14 Mo    0.00000   -0.00890    0.00773
 15 O     0.01953    0.01657   -0.01234
 16 O    -0.01953    0.01657   -0.01234
 17 O     0.00000   -0.14239    0.46849
 18 O     0.00000   -0.03471    0.01405
 19 Mo   -0.00000    0.07481   -0.16943
 20 Mo   -0.00000    0.22304   -2.08769
 21 O    -0.13526    0.19902    0.58771
 22 O     0.13526    0.19902    0.58771
 23 O     0.00000   -0.23709    0.05514
 24 O    -0.00000    0.00721    0.77990
 25 Mo    0.00000   -0.00320   -3.07479
 26 Mo    0.00000    0.00053    2.35189
 27 O     2.47484   -0.00369   -0.41872
 28 O    -2.47484   -0.00369   -0.41872
 29 O     0.00000   -0.00114    2.41084
 30 O     0.00000   -0.01413   -3.02579
 31 Mo   -0.00000    0.21355    0.02616
 32 Mo    0.00000   -0.17737    0.18277
 33 O     2.65248   -0.04011   -0.20705
 34 O    -2.65248   -0.04011   -0.20705
 35 O    -0.00000    0.07695    2.23284
 36 O    -0.00000    0.09045   -0.05753
 37 Mo   -0.00000    0.08475   -0.15212
 38 Mo    0.00000   -0.01698    0.05978
 39 O     0.02763    0.00302   -0.00260
 40 O    -0.02763    0.00302   -0.00260
 41 O    -0.00000    0.04763   -0.01069
 42 O    -0.00000    0.05390   -0.07699
 43 Mo   -0.00000    0.16397   -0.24657
 44 Mo    0.00000   -1.51603   -0.31607
 45 O    -0.39275   -0.29695    0.22599
 46 O     0.39275   -0.29695    0.22599
 47 O     0.00000   -0.15450    0.05666
 48 O     0.00000   -0.00136    0.81779
 49 Mo    0.00000   -0.03461   -3.06703
 50 Mo    0.00000   -0.00049    2.33080
 51 O     2.46294    0.00131   -0.42414
 52 O    -2.46294    0.00131   -0.42414
 53 O     0.00000   -0.01973    2.19404
 54 O    -0.00000    0.00905   -3.00088
 55 Mo    0.00000   -0.00618    0.20507
 56 Mo   -0.00000    0.08517   -1.04907
 57 O     2.54853   -0.04116   -0.23522
 58 O    -2.54853   -0.04116   -0.23522
 59 O     0.00000   -0.14906    2.22207
 60 O     0.00000   -0.03962   -0.00521
 61 Mo    0.00000   -0.08729    0.07155
 62 Mo    0.00000    0.00480    0.02997
 63 O     0.00629    0.00768   -0.00760
 64 O    -0.00629    0.00768   -0.00760
 65 O    -0.00000    0.05976   -0.21218
 66 O    -0.00000    0.05034   -0.04590
 67 Mo   -0.00000    0.00522   -0.38767
 68 Mo    0.00000   -0.00774    0.51168
 69 O    -0.15387   -0.29145    0.48539
 70 O     0.15387   -0.29145    0.48539
 71 O    -0.00000    0.10041    0.20417
 72 N    -0.00000    0.13087   -0.87084
 73 O    -0.00000    1.88061    0.52883

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.663911   24.911049    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.926884   25.132150    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:40:11  -2.26   +inf  -624.617348    3      1      
iter:   2  14:43:17  -2.81  -2.80  -625.758370    4      1      
iter:   3  14:46:21  -3.22  -2.05  -624.589163    4      1      
iter:   4  14:49:24  -3.72  -2.87  -624.562869    3      1      
iter:   5  14:52:27  -4.08  -3.52  -624.561082    2      1      
iter:   6  14:55:30  -3.83  -3.39  -624.564145    3      1      
iter:   7  14:58:33  -4.33  -3.44  -624.560637    3      1      
iter:   8  15:01:36  -4.40  -3.80  -624.560078    2      1      
iter:   9  15:04:39  -4.94  -3.69  -624.561860    2      1      
iter:  10  15:07:42  -5.09  -3.82  -624.561715    3      1      
iter:  11  15:10:45  -5.49  -3.99  -624.560982    3      1      
iter:  12  15:13:48  -5.61  -4.06  -624.562664    2      1      
iter:  13  15:16:51  -5.85  -3.89  -624.561683    2      1      
iter:  14  15:19:56  -6.18  -4.20  -624.561139    2      1      
iter:  15  15:22:59  -6.59  -4.58  -624.561587    2      1      
iter:  16  15:26:02  -6.65  -4.34  -624.561418    2      1      
iter:  17  15:29:06  -7.04  -4.48  -624.561348    2      1      
iter:  18  15:32:09  -7.20  -4.60  -624.561268    2      1      
iter:  19  15:35:12  -7.08  -4.83  -624.561418    2      1      
iter:  20  15:38:16  -6.88  -4.57  -624.561086    2      1      
iter:  21  15:41:18  -7.46  -4.94  -624.561167    2      1      

Converged after 21 iterations.

Dipole moment: (-59.247707, -28.263660, -0.520102) |e|*Ang

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

Kinetic:       +196.894454
Potential:     -404.362845
External:        +0.000000
XC:            -428.984166
Entropy (-ST):   -1.366185
Local:          +12.574483
--------------------------
Free energy:   -625.244259
Extrapolated:  -624.561167

Fermi level: -5.35763

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.27581    0.06803
  0   316     -5.23043    0.04865
  0   317     -5.21080    0.04160
  0   318     -5.18790    0.03440

  1   315     -5.50752    0.36329
  1   316     -5.45985    0.32685
  1   317     -5.42498    0.29435
  1   318     -5.37907    0.24596



Forces in eV/Ang:
  0 O     0.00000   -0.00928    0.75944
  1 Mo   -0.00000    0.06376   -3.07806
  2 Mo    0.00000   -0.00115    2.36027
  3 O     2.47053    0.00312   -0.42005
  4 O    -2.47053    0.00312   -0.42005
  5 O     0.00000   -0.02542    2.49254
  6 O     0.00000   -0.00091   -3.06346
  7 Mo    0.00000   -0.19106   -0.00980
  8 Mo   -0.00000    0.14307    0.30713
  9 O     2.61412    0.07064   -0.21806
 10 O    -2.61412    0.07064   -0.21806
 11 O     0.00000   -0.00930    2.19894
 12 O     0.00000   -0.01167   -0.03038
 13 Mo   -0.00000    0.07191    0.02503
 14 Mo    0.00000   -0.00853    0.00625
 15 O     0.02007    0.01712   -0.01186
 16 O    -0.02007    0.01712   -0.01186
 17 O     0.00000   -0.14917    0.50272
 18 O     0.00000   -0.03426    0.01115
 19 Mo   -0.00000    0.07836   -0.15141
 20 Mo   -0.00000    0.34303   -1.79091
 21 O    -0.12097    0.19396    0.57814
 22 O     0.12097    0.19396    0.57814
 23 O     0.00000   -0.24430    0.06042
 24 O    -0.00000    0.00723    0.77901
 25 Mo    0.00000   -0.00285   -3.07470
 26 Mo    0.00000    0.00064    2.35133
 27 O     2.47483   -0.00374   -0.41904
 28 O    -2.47483   -0.00374   -0.41904
 29 O     0.00000   -0.00100    2.41038
 30 O     0.00000   -0.01399   -3.02584
 31 Mo   -0.00000    0.21324    0.02594
 32 Mo    0.00000   -0.17784    0.18282
 33 O     2.65333   -0.04013   -0.20718
 34 O    -2.65333   -0.04013   -0.20718
 35 O    -0.00000    0.07682    2.23262
 36 O    -0.00000    0.08763   -0.05590
 37 Mo   -0.00000    0.09203   -0.17392
 38 Mo    0.00000   -0.01603    0.06073
 39 O     0.02874    0.00246   -0.00164
 40 O    -0.02874    0.00246   -0.00164
 41 O    -0.00000    0.05008    0.01332
 42 O    -0.00000    0.05197   -0.07733
 43 Mo   -0.00000    0.16106   -0.25578
 44 Mo    0.00000   -1.39716   -0.35134
 45 O    -0.41729   -0.29724    0.27059
 46 O     0.41729   -0.29724    0.27059
 47 O     0.00000   -0.15487    0.06223
 48 O     0.00000   -0.00129    0.81737
 49 Mo    0.00000   -0.03547   -3.06699
 50 Mo    0.00000   -0.00060    2.33034
 51 O     2.46289    0.00132   -0.42451
 52 O    -2.46289    0.00132   -0.42451
 53 O     0.00000   -0.01954    2.19316
 54 O    -0.00000    0.00884   -3.00114
 55 Mo    0.00000   -0.00620    0.20495
 56 Mo   -0.00000    0.08536   -1.04735
 57 O     2.54841   -0.04101   -0.23544
 58 O    -2.54841   -0.04101   -0.23544
 59 O     0.00000   -0.14901    2.22248
 60 O     0.00000   -0.03751   -0.00790
 61 Mo    0.00000   -0.09225    0.07362
 62 Mo    0.00000    0.00341    0.02984
 63 O     0.00577    0.00825   -0.00721
 64 O    -0.00577    0.00825   -0.00721
 65 O    -0.00000    0.05578   -0.21523
 66 O    -0.00000    0.04942   -0.04581
 67 Mo   -0.00000    0.00299   -0.39005
 68 Mo    0.00000   -0.03500    0.53264
 69 O    -0.14073   -0.28981    0.49082
 70 O     0.14073   -0.28981    0.49082
 71 O    -0.00000    0.10447    0.20304
 72 N    -0.00000    0.16198   -1.12040
 73 O    -0.00000    1.73259    0.35580

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.703885   24.909593    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.960455   25.151591    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:51:06  -2.20   +inf  -624.697980    3      1      
iter:   2  15:54:11  -2.72  -2.74  -626.145223    4      1      
iter:   3  15:57:15  -3.10  -2.01  -624.669917    4      1      
iter:   4  16:00:20  -3.58  -2.78  -624.629901    3      1      
iter:   5  16:03:24  -4.00  -3.46  -624.628024    2      1      
iter:   6  16:06:29  -3.75  -3.41  -624.630309    2      1      
iter:   7  16:09:35  -4.26  -3.41  -624.626530    3      1      
iter:   8  16:12:39  -4.22  -3.74  -624.625978    2      1      
iter:   9  16:15:44  -4.83  -3.67  -624.627698    2      1      
iter:  10  16:18:48  -5.01  -3.83  -624.627157    3      1      
iter:  11  16:21:52  -5.45  -3.95  -624.627181    3      1      
iter:  12  16:24:56  -5.48  -4.02  -624.629469    2      1      
iter:  13  16:28:01  -5.72  -3.72  -624.627658    3      1      
iter:  14  16:31:04  -6.08  -4.14  -624.626976    2      1      
iter:  15  16:34:09  -6.47  -4.46  -624.627453    2      1      
iter:  16  16:37:12  -6.65  -4.34  -624.627335    2      1      
iter:  17  16:40:16  -6.81  -4.46  -624.627226    2      1      
iter:  18  16:43:21  -6.90  -4.49  -624.627170    2      1      
iter:  19  16:46:24  -6.81  -4.86  -624.627248    2      1      
iter:  20  16:49:27  -6.99  -4.72  -624.626966    2      1      
iter:  21  16:52:31  -7.67  -4.82  -624.627087    2      1      

Converged after 21 iterations.

Dipole moment: (-59.247655, -28.273904, -0.511461) |e|*Ang

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

Kinetic:       +196.136314
Potential:     -403.780727
External:        +0.000000
XC:            -428.877981
Entropy (-ST):   -1.366661
Local:          +12.578637
--------------------------
Free energy:   -625.310417
Extrapolated:  -624.627087

Fermi level: -5.34929

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.26801    0.06829
  0   316     -5.22210    0.04865
  0   317     -5.20296    0.04177
  0   318     -5.18019    0.03459

  1   315     -5.50006    0.36387
  1   316     -5.45157    0.32689
  1   317     -5.41417    0.29188
  1   318     -5.37032    0.24550



Forces in eV/Ang:
  0 O     0.00000   -0.00937    0.75903
  1 Mo   -0.00000    0.06424   -3.07729
  2 Mo    0.00000   -0.00113    2.36040
  3 O     2.47068    0.00315   -0.42005
  4 O    -2.47068    0.00315   -0.42005
  5 O     0.00000   -0.02552    2.49228
  6 O     0.00000   -0.00069   -3.06330
  7 Mo    0.00000   -0.19082   -0.00979
  8 Mo   -0.00000    0.14274    0.30772
  9 O     2.61421    0.07085   -0.21819
 10 O    -2.61421    0.07085   -0.21819
 11 O     0.00000   -0.00941    2.20039
 12 O     0.00000   -0.01073   -0.03028
 13 Mo   -0.00000    0.07259    0.02513
 14 Mo    0.00000   -0.00793    0.00381
 15 O     0.02073    0.01790   -0.01154
 16 O    -0.02073    0.01790   -0.01154
 17 O     0.00000   -0.15741    0.53861
 18 O     0.00000   -0.03420    0.00710
 19 Mo   -0.00000    0.08214   -0.13215
 20 Mo   -0.00000    0.49903   -1.49667
 21 O    -0.11221    0.19127    0.56274
 22 O     0.11221    0.19127    0.56274
 23 O     0.00000   -0.25077    0.06707
 24 O    -0.00000    0.00725    0.77846
 25 Mo    0.00000   -0.00246   -3.07374
 26 Mo    0.00000    0.00075    2.35146
 27 O     2.47496   -0.00380   -0.41900
 28 O    -2.47496   -0.00380   -0.41900
 29 O     0.00000   -0.00082    2.41009
 30 O     0.00000   -0.01385   -3.02537
 31 Mo   -0.00000    0.21296    0.02557
 32 Mo    0.00000   -0.17821    0.18293
 33 O     2.65398   -0.04018   -0.20715
 34 O    -2.65398   -0.04018   -0.20715
 35 O    -0.00000    0.07674    2.23183
 36 O    -0.00000    0.08452   -0.05426
 37 Mo   -0.00000    0.09989   -0.19809
 38 Mo    0.00000   -0.01511    0.06062
 39 O     0.02996    0.00175   -0.00090
 40 O    -0.02996    0.00175   -0.00090
 41 O    -0.00000    0.05379    0.03616
 42 O    -0.00000    0.04992   -0.07733
 43 Mo   -0.00000    0.15550   -0.26791
 44 Mo    0.00000   -1.26156   -0.39650
 45 O    -0.43899   -0.29305    0.31223
 46 O     0.43899   -0.29305    0.31223
 47 O     0.00000   -0.15616    0.06910
 48 O     0.00000   -0.00123    0.81734
 49 Mo    0.00000   -0.03639   -3.06596
 50 Mo    0.00000   -0.00070    2.33057
 51 O     2.46295    0.00133   -0.42455
 52 O    -2.46295    0.00133   -0.42455
 53 O     0.00000   -0.01936    2.19243
 54 O    -0.00000    0.00860   -3.00087
 55 Mo    0.00000   -0.00622    0.20487
 56 Mo   -0.00000    0.08546   -1.04532
 57 O     2.54804   -0.04090   -0.23557
 58 O    -2.54804   -0.04090   -0.23557
 59 O     0.00000   -0.14900    2.22229
 60 O     0.00000   -0.03532   -0.01118
 61 Mo    0.00000   -0.09723    0.07482
 62 Mo    0.00000    0.00206    0.02865
 63 O     0.00538    0.00870   -0.00716
 64 O    -0.00538    0.00870   -0.00716
 65 O    -0.00000    0.05181   -0.21719
 66 O    -0.00000    0.04809   -0.04466
 67 Mo    0.00000   -0.00052   -0.39549
 68 Mo    0.00000   -0.07712    0.55347
 69 O    -0.12697   -0.29000    0.49501
 70 O     0.12697   -0.29000    0.49501
 71 O    -0.00000    0.11059    0.20139
 72 N    -0.00000    0.08170   -1.29252
 73 O    -0.00000    1.55358    0.15450

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.736365   24.903145    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.995829   25.170264    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:04:48  -2.18   +inf  -624.829844    3      1      
iter:   2  17:07:52  -2.53  -2.59  -627.462873    3      1      
iter:   3  17:10:56  -2.88  -1.89  -624.804450    4      1      
iter:   4  17:14:00  -3.35  -2.56  -624.700649    3      1      
iter:   5  17:17:06  -3.77  -3.23  -624.689775    3      1      
iter:   6  17:20:10  -3.78  -3.51  -624.689959    3      1      
iter:   7  17:23:15  -4.13  -3.47  -624.686463    3      1      
iter:   8  17:26:19  -4.27  -3.50  -624.685930    2      1      
iter:   9  17:29:23  -4.45  -3.42  -624.687961    3      1      
iter:  10  17:32:27  -4.78  -3.77  -624.686903    3      1      
iter:  11  17:35:32  -5.28  -3.85  -624.686793    3      1      
iter:  12  17:38:36  -5.35  -3.93  -624.688016    2      1      
iter:  13  17:41:40  -5.17  -4.00  -624.688064    2      1      
iter:  14  17:44:44  -5.71  -3.95  -624.686677    2      1      
iter:  15  17:47:49  -6.01  -4.24  -624.687349    2      1      
iter:  16  17:50:55  -6.34  -4.35  -624.687241    2      1      
iter:  17  17:53:59  -6.47  -4.44  -624.687162    2      1      
iter:  18  17:57:03  -6.55  -4.31  -624.687056    2      1      
iter:  19  18:00:07  -6.79  -4.77  -624.687257    2      1      
iter:  20  18:03:11  -6.81  -4.57  -624.686930    2      1      
iter:  21  18:06:14  -7.22  -4.79  -624.687015    2      1      
iter:  22  18:09:18  -7.51  -5.00  -624.687072    2      1      

Converged after 22 iterations.

Dipole moment: (-59.247594, -28.281684, -0.514814) |e|*Ang

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

Kinetic:       +194.916213
Potential:     -402.847638
External:        +0.000000
XC:            -428.655199
Entropy (-ST):   -1.366807
Local:          +12.582956
--------------------------
Free energy:   -625.370475
Extrapolated:  -624.687072

Fermi level: -5.35259

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.27197    0.06860
  0   316     -5.22530    0.04861
  0   317     -5.20692    0.04199
  0   318     -5.18430    0.03482

  1   315     -5.50423    0.36445
  1   316     -5.45484    0.32687
  1   317     -5.41559    0.28999
  1   318     -5.37325    0.24510



Forces in eV/Ang:
  0 O     0.00000   -0.00945    0.75926
  1 Mo   -0.00000    0.06444   -3.07732
  2 Mo    0.00000   -0.00108    2.35991
  3 O     2.47049    0.00315   -0.41998
  4 O    -2.47049    0.00315   -0.41998
  5 O     0.00000   -0.02561    2.49200
  6 O     0.00000   -0.00051   -3.06321
  7 Mo    0.00000   -0.19072   -0.00998
  8 Mo   -0.00000    0.14237    0.30766
  9 O     2.61413    0.07117   -0.21820
 10 O    -2.61413    0.07117   -0.21820
 11 O     0.00000   -0.00964    2.20161
 12 O     0.00000   -0.01006   -0.03020
 13 Mo   -0.00000    0.07307    0.02442
 14 Mo    0.00000   -0.00707    0.00064
 15 O     0.02137    0.01887   -0.01174
 16 O    -0.02137    0.01887   -0.01174
 17 O     0.00000   -0.16506    0.56786
 18 O     0.00000   -0.03460    0.00168
 19 Mo   -0.00000    0.08736   -0.10742
 20 Mo   -0.00000    0.67587   -1.23465
 21 O    -0.11603    0.19252    0.54232
 22 O     0.11603    0.19252    0.54232
 23 O     0.00000   -0.25592    0.07093
 24 O    -0.00000    0.00721    0.77847
 25 Mo    0.00000   -0.00191   -3.07365
 26 Mo    0.00000    0.00085    2.35100
 27 O     2.47477   -0.00385   -0.41888
 28 O    -2.47477   -0.00385   -0.41888
 29 O     0.00000   -0.00069    2.40981
 30 O     0.00000   -0.01377   -3.02492
 31 Mo   -0.00000    0.21290    0.02481
 32 Mo    0.00000   -0.17854    0.18215
 33 O     2.65445   -0.04024   -0.20697
 34 O    -2.65445   -0.04024   -0.20697
 35 O    -0.00000    0.07675    2.23087
 36 O    -0.00000    0.08151   -0.05251
 37 Mo   -0.00000    0.10778   -0.21918
 38 Mo    0.00000   -0.01405    0.05942
 39 O     0.03087    0.00107   -0.00067
 40 O    -0.03087    0.00107   -0.00067
 41 O    -0.00000    0.05874    0.05595
 42 O    -0.00000    0.04803   -0.07702
 43 Mo   -0.00000    0.14608   -0.27529
 44 Mo    0.00000   -1.14986   -0.39411
 45 O    -0.45723   -0.28274    0.32947
 46 O     0.45723   -0.28274    0.32947
 47 O     0.00000   -0.15645    0.07211
 48 O     0.00000   -0.00117    0.81779
 49 Mo    0.00000   -0.03716   -3.06568
 50 Mo    0.00000   -0.00079    2.33020
 51 O     2.46269    0.00133   -0.42456
 52 O    -2.46269    0.00133   -0.42456
 53 O     0.00000   -0.01916    2.19169
 54 O    -0.00000    0.00841   -3.00058
 55 Mo    0.00000   -0.00629    0.20477
 56 Mo   -0.00000    0.08554   -1.04401
 57 O     2.54746   -0.04086   -0.23559
 58 O    -2.54746   -0.04086   -0.23559
 59 O     0.00000   -0.14898    2.22162
 60 O     0.00000   -0.03326   -0.01413
 61 Mo    0.00000   -0.10212    0.07499
 62 Mo    0.00000    0.00060    0.02655
 63 O     0.00493    0.00875   -0.00758
 64 O    -0.00493    0.00875   -0.00758
 65 O    -0.00000    0.04817   -0.21641
 66 O    -0.00000    0.04588   -0.04262
 67 Mo    0.00000   -0.00500   -0.39542
 68 Mo    0.00000   -0.13000    0.57709
 69 O    -0.11875   -0.29390    0.49513
 70 O     0.11875   -0.29390    0.49513
 71 O    -0.00000    0.11667    0.19790
 72 N    -0.00000    0.31562   -1.23742
 73 O    -0.00000    1.05736   -0.16090

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          O      N  Mo             
           Mo   O  Mo  O           
        O   O O     OO             
         Mo      Mo                
       Mo O Mo     O               
            O  O    Oo  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.767320   24.894444    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.025468   25.187495    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:18:25  -2.29   +inf  -624.773881    3      1      
iter:   2  18:21:31  -2.90  -2.87  -625.444396    4      1      
iter:   3  18:24:35  -3.27  -2.16  -624.770153    3      1      
iter:   4  18:27:40  -3.70  -2.84  -624.733118    3      1      
iter:   5  18:30:44  -3.93  -3.57  -624.728594    3      1      
iter:   6  18:33:48  -3.92  -3.36  -624.731506    3      1      
iter:   7  18:36:52  -4.23  -3.50  -624.727804    3      1      
iter:   8  18:39:55  -4.52  -3.43  -624.727875    3      1      
iter:   9  18:42:59  -4.87  -3.65  -624.729297    2      1      
iter:  10  18:46:04  -5.25  -3.88  -624.728531    3      1      
iter:  11  18:49:07  -5.46  -3.88  -624.728232    3      1      
iter:  12  18:52:12  -5.24  -3.92  -624.729594    2      1      
iter:  13  18:55:17  -5.83  -4.08  -624.728999    2      1      
iter:  14  18:58:21  -6.21  -4.43  -624.728816    2      1      
iter:  15  19:01:26  -6.37  -4.59  -624.729417    2      1      
iter:  16  19:04:30  -6.65  -4.20  -624.728923    2      1      
iter:  17  19:07:35  -6.82  -4.56  -624.728715    2      1      
iter:  18  19:10:38  -7.01  -4.63  -624.728825    2      1      
iter:  19  19:13:41  -7.09  -4.89  -624.729006    2      1      
iter:  20  19:16:45  -7.31  -4.71  -624.728771    2      1      
iter:  21  19:19:49  -7.56  -4.85  -624.728882    2      1      

Converged after 21 iterations.

Dipole moment: (-59.247515, -28.291843, -0.511837) |e|*Ang

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

Kinetic:       +194.121422
Potential:     -402.231044
External:        +0.000000
XC:            -428.525949
Entropy (-ST):   -1.366915
Local:          +12.590147
--------------------------
Free energy:   -625.412339
Extrapolated:  -624.728882

Fermi level: -5.34978

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.26998    0.06899
  0   316     -5.22250    0.04862
  0   317     -5.20500    0.04230
  0   318     -5.18226    0.03505

  1   315     -5.50248    0.36514
  1   316     -5.45214    0.32697
  1   317     -5.41135    0.28855
  1   318     -5.37010    0.24472



Forces in eV/Ang:
  0 O     0.00000   -0.00953    0.75877
  1 Mo   -0.00000    0.06480   -3.07722
  2 Mo    0.00000   -0.00102    2.35964
  3 O     2.47049    0.00314   -0.42005
  4 O    -2.47049    0.00314   -0.42005
  5 O     0.00000   -0.02573    2.49209
  6 O     0.00000   -0.00028   -3.06360
  7 Mo    0.00000   -0.19065   -0.01025
  8 Mo   -0.00000    0.14201    0.30714
  9 O     2.61444    0.07153   -0.21817
 10 O    -2.61444    0.07153   -0.21817
 11 O     0.00000   -0.00985    2.20362
 12 O     0.00000   -0.00922   -0.02942
 13 Mo   -0.00000    0.07353    0.02448
 14 Mo    0.00000   -0.00606   -0.00118
 15 O     0.02196    0.01987   -0.01098
 16 O    -0.02196    0.01987   -0.01098
 17 O     0.00000   -0.17279    0.59682
 18 O     0.00000   -0.03483   -0.00272
 19 Mo   -0.00000    0.09266   -0.08649
 20 Mo   -0.00000    0.83790   -1.03963
 21 O    -0.12079    0.19549    0.52005
 22 O     0.12079    0.19549    0.52005
 23 O     0.00000   -0.25912    0.07721
 24 O    -0.00000    0.00718    0.77784
 25 Mo    0.00000   -0.00152   -3.07346
 26 Mo    0.00000    0.00090    2.35076
 27 O     2.47477   -0.00390   -0.41888
 28 O    -2.47477   -0.00390   -0.41888
 29 O     0.00000   -0.00052    2.40988
 30 O     0.00000   -0.01372   -3.02511
 31 Mo   -0.00000    0.21274    0.02398
 32 Mo    0.00000   -0.17881    0.18141
 33 O     2.65518   -0.04037   -0.20671
 34 O    -2.65518   -0.04037   -0.20671
 35 O    -0.00000    0.07684    2.23063
 36 O    -0.00000    0.07851   -0.05051
 37 Mo   -0.00000    0.11458   -0.23749
 38 Mo    0.00000   -0.01298    0.05906
 39 O     0.03178    0.00014    0.00034
 40 O    -0.03178    0.00014    0.00034
 41 O    -0.00000    0.06400    0.07366
 42 O    -0.00000    0.04640   -0.07620
 43 Mo   -0.00000    0.13463   -0.28706
 44 Mo    0.00000   -1.03610   -0.41657
 45 O    -0.46828   -0.26765    0.34466
 46 O     0.46828   -0.26765    0.34466
 47 O     0.00000   -0.15760    0.07740
 48 O     0.00000   -0.00114    0.81759
 49 Mo    0.00000   -0.03788   -3.06536
 50 Mo    0.00000   -0.00082    2.33003
 51 O     2.46263    0.00134   -0.42470
 52 O    -2.46263    0.00134   -0.42470
 53 O     0.00000   -0.01899    2.19131
 54 O    -0.00000    0.00822   -3.00088
 55 Mo    0.00000   -0.00630    0.20472
 56 Mo   -0.00000    0.08560   -1.04286
 57 O     2.54729   -0.04081   -0.23556
 58 O    -2.54729   -0.04081   -0.23556
 59 O     0.00000   -0.14902    2.22171
 60 O     0.00000   -0.03133   -0.01663
 61 Mo    0.00000   -0.10593    0.07687
 62 Mo    0.00000   -0.00083    0.02505
 63 O     0.00447    0.00893   -0.00731
 64 O    -0.00447    0.00893   -0.00731
 65 O    -0.00000    0.04501   -0.21444
 66 O    -0.00000    0.04321   -0.03951
 67 Mo    0.00000   -0.01061   -0.40053
 68 Mo    0.00000   -0.18863    0.59631
 69 O    -0.11089   -0.29813    0.49398
 70 O     0.11089   -0.29813    0.49398
 71 O    -0.00000    0.12397    0.19571
 72 N    -0.00000    0.44059   -1.19598
 73 O    -0.00000    0.67350   -0.50372

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          O      N  Mo             
           Mo   O  Mo  O           
        O   O O      O             
         Mo      Mo O              
       Mo O Mo     O               
            O  O    Oo  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.792446   24.883375    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.046086   25.200970    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:26:25  -2.51   +inf  -624.767813    3      1      
iter:   2  19:29:29  -3.30  -3.30  -624.790968    3      1      
iter:   3  19:32:33  -3.69  -2.79  -624.777668    3      1      
iter:   4  19:35:38  -4.03  -3.07  -624.760533    3      1      
iter:   5  19:38:41  -3.95  -3.44  -624.758454    3      1      
iter:   6  19:41:45  -4.00  -3.45  -624.759994    3      1      
iter:   7  19:44:50  -4.46  -3.80  -624.758506    2      1      
iter:   8  19:47:53  -4.86  -3.74  -624.759591    2      1      
iter:   9  19:50:57  -5.31  -4.07  -624.758264    2      1      
iter:  10  19:54:00  -5.42  -3.73  -624.759931    3      1      
iter:  11  19:57:03  -5.60  -3.84  -624.759331    3      1      
iter:  12  20:00:06  -6.12  -4.48  -624.759213    2      1      
iter:  13  20:03:09  -6.19  -4.46  -624.759132    2      1      
iter:  14  20:06:12  -6.33  -4.52  -624.759424    2      1      
iter:  15  20:09:15  -6.63  -4.55  -624.758850    2      1      
iter:  16  20:12:18  -6.79  -4.28  -624.759223    2      1      
iter:  17  20:15:20  -7.05  -4.83  -624.759218    2      1      
iter:  18  20:18:23  -7.52  -4.75  -624.759311    2      1      

Converged after 18 iterations.

Dipole moment: (-59.247418, -28.302773, -0.504583) |e|*Ang

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

Kinetic:       +193.827973
Potential:     -401.990155
External:        +0.000000
XC:            -428.501701
Entropy (-ST):   -1.366514
Local:          +12.587829
--------------------------
Free energy:   -625.442568
Extrapolated:  -624.759311

Fermi level: -5.34287

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.26396    0.06941
  0   316     -5.21547    0.04857
  0   317     -5.19904    0.04262
  0   318     -5.17600    0.03525

  1   315     -5.49673    0.36589
  1   316     -5.44519    0.32693
  1   317     -5.40365    0.28775
  1   318     -5.36285    0.24435



Forces in eV/Ang:
  0 O     0.00000   -0.00960    0.75846
  1 Mo   -0.00000    0.06515   -3.07647
  2 Mo    0.00000   -0.00095    2.35965
  3 O     2.47042    0.00311   -0.41990
  4 O    -2.47042    0.00311   -0.41990
  5 O     0.00000   -0.02585    2.49197
  6 O     0.00000   -0.00007   -3.06345
  7 Mo    0.00000   -0.19064   -0.01088
  8 Mo   -0.00000    0.14161    0.30616
  9 O     2.61439    0.07195   -0.21839
 10 O    -2.61439    0.07195   -0.21839
 11 O     0.00000   -0.01004    2.20476
 12 O     0.00000   -0.00838   -0.02896
 13 Mo   -0.00000    0.07384    0.02280
 14 Mo    0.00000   -0.00502   -0.00445
 15 O     0.02270    0.02089   -0.01059
 16 O    -0.02270    0.02089   -0.01059
 17 O     0.00000   -0.18010    0.62092
 18 O     0.00000   -0.03505   -0.00658
 19 Mo   -0.00000    0.09635   -0.06782
 20 Mo   -0.00000    0.93989   -0.95275
 21 O    -0.12494    0.19728    0.50066
 22 O     0.12494    0.19728    0.50066
 23 O     0.00000   -0.26150    0.08559
 24 O    -0.00000    0.00716    0.77747
 25 Mo    0.00000   -0.00129   -3.07266
 26 Mo    0.00000    0.00092    2.35086
 27 O     2.47473   -0.00394   -0.41867
 28 O    -2.47473   -0.00394   -0.41867
 29 O     0.00000   -0.00036    2.40974
 30 O     0.00000   -0.01367   -3.02481
 31 Mo   -0.00000    0.21260    0.02279
 32 Mo    0.00000   -0.17879    0.18069
 33 O     2.65532   -0.04052   -0.20669
 34 O    -2.65532   -0.04052   -0.20669
 35 O    -0.00000    0.07701    2.22971
 36 O    -0.00000    0.07625   -0.04947
 37 Mo   -0.00000    0.11968   -0.25302
 38 Mo    0.00000   -0.01206    0.05753
 39 O     0.03265   -0.00069    0.00086
 40 O    -0.03265   -0.00069    0.00086
 41 O    -0.00000    0.06936    0.08679
 42 O    -0.00000    0.04511   -0.07540
 43 Mo   -0.00000    0.12435   -0.29934
 44 Mo    0.00000   -0.93364   -0.45038
 45 O    -0.47205   -0.25115    0.35566
 46 O     0.47205   -0.25115    0.35566
 47 O     0.00000   -0.15954    0.08518
 48 O     0.00000   -0.00114    0.81754
 49 Mo    0.00000   -0.03841   -3.06445
 50 Mo    0.00000   -0.00084    2.33020
 51 O     2.46253    0.00134   -0.42462
 52 O    -2.46253    0.00134   -0.42462
 53 O     0.00000   -0.01889    2.19073
 54 O    -0.00000    0.00801   -3.00062
 55 Mo    0.00000   -0.00627    0.20433
 56 Mo   -0.00000    0.08552   -1.04216
 57 O     2.54680   -0.04081   -0.23580
 58 O    -2.54680   -0.04081   -0.23580
 59 O     0.00000   -0.14911    2.22115
 60 O     0.00000   -0.03006   -0.01942
 61 Mo    0.00000   -0.10812    0.07758
 62 Mo    0.00000   -0.00206    0.02222
 63 O     0.00430    0.00888   -0.00743
 64 O    -0.00430    0.00888   -0.00743
 65 O    -0.00000    0.04221   -0.21238
 66 O    -0.00000    0.04059   -0.03604
 67 Mo    0.00000   -0.01624   -0.40724
 68 Mo    0.00000   -0.24148    0.61667
 69 O    -0.10378   -0.30152    0.49252
 70 O     0.10378   -0.30152    0.49252
 71 O    -0.00000    0.13206    0.19597
 72 N    -0.00000    0.52207   -1.06210
 73 O    -0.00000    0.51192   -0.64742

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          O      N  Mo             
           Mo   O  Mo  O           
        O   O O      O             
         Mo      Mo O              
       Mo O Mo     O               
            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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.814694   24.870931    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.062058   25.213486    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:30:07  -2.60   +inf  -624.788378    3      1      
iter:   2  20:33:11  -3.22  -3.08  -625.101694    3      1      
iter:   3  20:36:14  -3.60  -2.38  -624.784350    3      1      
iter:   4  20:39:18  -3.88  -3.57  -624.782335    3      1      
iter:   5  20:42:22  -3.94  -3.29  -624.781806    3      1      
iter:   6  20:45:27  -4.06  -3.38  -624.781930    3      1      
iter:   7  20:48:31  -4.43  -3.85  -624.782270    2      1      
iter:   8  20:51:35  -5.01  -3.84  -624.780340    2      1      
iter:   9  20:54:40  -5.28  -3.63  -624.781994    2      1      
iter:  10  20:57:45  -5.56  -3.94  -624.781372    3      1      
iter:  11  21:00:50  -5.52  -3.91  -624.782868    3      1      
iter:  12  21:03:55  -5.46  -3.82  -624.781103    2      1      
iter:  13  21:06:59  -6.09  -4.25  -624.781517    2      1      
iter:  14  21:10:04  -6.44  -4.51  -624.781395    2      1      
iter:  15  21:13:09  -6.60  -4.73  -624.781398    2      1      
iter:  16  21:16:13  -6.93  -4.87  -624.781455    2      1      
iter:  17  21:19:17  -7.15  -4.73  -624.781362    2      1      
iter:  18  21:22:21  -7.32  -4.95  -624.781403    2      1      
iter:  19  21:25:25  -7.48  -5.12  -624.781568    2      1      

Converged after 19 iterations.

Dipole moment: (-59.247247, -28.313529, -0.494603) |e|*Ang

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

Kinetic:       +193.826016
Potential:     -401.982964
External:        +0.000000
XC:            -428.531138
Entropy (-ST):   -1.365485
Local:          +12.589260
--------------------------
Free energy:   -625.464310
Extrapolated:  -624.781568

Fermi level: -5.33357

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.25563    0.06988
  0   316     -5.20583    0.04844
  0   317     -5.19072    0.04296
  0   318     -5.16726    0.03541

  1   315     -5.48875    0.36674
  1   316     -5.43570    0.32676
  1   317     -5.39400    0.28739
  1   318     -5.35308    0.24383



Forces in eV/Ang:
  0 O     0.00000   -0.00967    0.75838
  1 Mo   -0.00000    0.06548   -3.07620
  2 Mo    0.00000   -0.00087    2.35920
  3 O     2.46978    0.00307   -0.41993
  4 O    -2.46978    0.00307   -0.41993
  5 O     0.00000   -0.02596    2.49174
  6 O     0.00000    0.00015   -3.06352
  7 Mo    0.00000   -0.19074   -0.01141
  8 Mo   -0.00000    0.14116    0.30487
  9 O     2.61428    0.07235   -0.21849
 10 O    -2.61428    0.07235   -0.21849
 11 O     0.00000   -0.01021    2.20636
 12 O     0.00000   -0.00799   -0.02801
 13 Mo   -0.00000    0.07347    0.02053
 14 Mo    0.00000   -0.00406   -0.00840
 15 O     0.02319    0.02178   -0.01053
 16 O    -0.02319    0.02178   -0.01053
 17 O     0.00000   -0.18801    0.64462
 18 O     0.00000   -0.03510   -0.00959
 19 Mo   -0.00000    0.09803   -0.05300
 20 Mo   -0.00000    1.02744   -0.89809
 21 O    -0.12860    0.19922    0.48079
 22 O     0.12860    0.19922    0.48079
 23 O     0.00000   -0.26275    0.09435
 24 O    -0.00000    0.00715    0.77741
 25 Mo    0.00000   -0.00117   -3.07237
 26 Mo    0.00000    0.00092    2.35051
 27 O     2.47412   -0.00397   -0.41863
 28 O    -2.47412   -0.00397   -0.41863
 29 O     0.00000   -0.00022    2.40945
 30 O     0.00000   -0.01362   -3.02489
 31 Mo   -0.00000    0.21244    0.02166
 32 Mo    0.00000   -0.17864    0.18002
 33 O     2.65529   -0.04067   -0.20656
 34 O    -2.65529   -0.04067   -0.20656
 35 O    -0.00000    0.07713    2.22925
 36 O    -0.00000    0.07465   -0.04833
 37 Mo   -0.00000    0.12457   -0.26706
 38 Mo    0.00000   -0.01109    0.05601
 39 O     0.03322   -0.00143    0.00096
 40 O    -0.03322   -0.00143    0.00096
 41 O    -0.00000    0.07536    0.09936
 42 O    -0.00000    0.04431   -0.07470
 43 Mo   -0.00000    0.11489   -0.31394
 44 Mo    0.00000   -0.83045   -0.50550
 45 O    -0.46597   -0.23748    0.36098
 46 O     0.46597   -0.23748    0.36098
 47 O     0.00000   -0.16050    0.09208
 48 O     0.00000   -0.00117    0.81774
 49 Mo    0.00000   -0.03877   -3.06406
 50 Mo    0.00000   -0.00083    2.32990
 51 O     2.46187    0.00135   -0.42473
 52 O    -2.46187    0.00135   -0.42473
 53 O     0.00000   -0.01884    2.19009
 54 O    -0.00000    0.00780   -3.00069
 55 Mo    0.00000   -0.00616    0.20393
 56 Mo   -0.00000    0.08544   -1.04163
 57 O     2.54627   -0.04082   -0.23591
 58 O    -2.54627   -0.04082   -0.23591
 59 O     0.00000   -0.14914    2.22112
 60 O     0.00000   -0.02899   -0.02179
 61 Mo    0.00000   -0.10943    0.07856
 62 Mo    0.00000   -0.00315    0.01904
 63 O     0.00429    0.00874   -0.00763
 64 O    -0.00429    0.00874   -0.00763
 65 O    -0.00000    0.03988   -0.20977
 66 O    -0.00000    0.03790   -0.03205
 67 Mo    0.00000   -0.02213   -0.41665
 68 Mo    0.00000   -0.29652    0.62653
 69 O    -0.09583   -0.30487    0.49127
 70 O     0.09583   -0.30487    0.49127
 71 O    -0.00000    0.13919    0.19612
 72 N    -0.00000    0.51643   -1.00759
 73 O    -0.00000    0.31912   -0.83710

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          O      N  Mo             
           Mo   O  Mo  O           
        O   O O      O             
         Mo      Mo O              
       Mo O Mo     O               
            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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.830050   24.853475    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.070035   25.223390    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:32:01  -2.71   +inf  -624.978459    3      1      
iter:   2  21:35:07  -2.31  -2.44  -630.872828    3      1      
iter:   3  21:38:10  -2.71  -1.70  -624.817627    3      1      
iter:   4  21:41:14  -3.34  -3.04  -624.807190    3      1      
iter:   5  21:44:18  -3.78  -3.10  -624.807354    3      1      
iter:   6  21:47:22  -3.95  -3.26  -624.799056    3      1      
iter:   7  21:50:27  -4.17  -3.45  -624.799481    3      1      
iter:   8  21:53:33  -4.23  -3.68  -624.799892    2      1      
iter:   9  21:56:37  -4.74  -3.71  -624.797958    3      1      
iter:  10  21:59:43  -5.07  -3.83  -624.798737    2      1      
iter:  11  22:02:46  -5.33  -4.01  -624.800437    2      1      
iter:  12  22:05:51  -5.49  -3.71  -624.798190    2      1      
iter:  13  22:08:54  -5.64  -4.00  -624.797841    2      1      
iter:  14  22:11:58  -5.92  -3.98  -624.798508    2      1      
iter:  15  22:15:01  -6.09  -4.31  -624.798064    2      1      
iter:  16  22:18:06  -6.38  -4.42  -624.797950    2      1      
iter:  17  22:21:08  -6.59  -4.27  -624.798478    2      1      
iter:  18  22:24:12  -6.81  -4.39  -624.798281    2      1      
iter:  19  22:27:17  -6.82  -4.71  -624.798306    2      1      
iter:  20  22:30:20  -6.92  -4.74  -624.798442    2      1      
iter:  21  22:33:24  -7.50  -4.95  -624.798479    2      1      

Converged after 21 iterations.

Dipole moment: (-59.247119, -28.323966, -0.484858) |e|*Ang

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

Kinetic:       +194.173398
Potential:     -402.238927
External:        +0.000000
XC:            -428.639271
Entropy (-ST):   -1.363949
Local:          +12.588295
--------------------------
Free energy:   -625.480454
Extrapolated:  -624.798479

Fermi level: -5.32426

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.24725    0.07032
  0   316     -5.19678    0.04854
  0   317     -5.18272    0.04342
  0   318     -5.15863    0.03561

  1   315     -5.48076    0.36759
  1   316     -5.42664    0.32698
  1   317     -5.38470    0.28741
  1   318     -5.34373    0.24379



Forces in eV/Ang:
  0 O     0.00000   -0.00970    0.75706
  1 Mo   -0.00000    0.06586   -3.07628
  2 Mo    0.00000   -0.00080    2.35908
  3 O     2.47005    0.00302   -0.41981
  4 O    -2.47005    0.00302   -0.41981
  5 O     0.00000   -0.02609    2.49190
  6 O     0.00000    0.00036   -3.06346
  7 Mo    0.00000   -0.19088   -0.01163
  8 Mo   -0.00000    0.14082    0.30318
  9 O     2.61465    0.07279   -0.21837
 10 O    -2.61465    0.07279   -0.21837
 11 O     0.00000   -0.01036    2.20786
 12 O     0.00000   -0.00725   -0.02647
 13 Mo   -0.00000    0.07258    0.01824
 14 Mo    0.00000   -0.00295   -0.01150
 15 O     0.02368    0.02268   -0.01001
 16 O    -0.02368    0.02268   -0.01001
 17 O     0.00000   -0.19437    0.66371
 18 O     0.00000   -0.03538   -0.01179
 19 Mo   -0.00000    0.10173   -0.03601
 20 Mo   -0.00000    1.04082   -1.00761
 21 O    -0.13409    0.19922    0.46227
 22 O     0.13409    0.19922    0.46227
 23 O     0.00000   -0.26434    0.10383
 24 O    -0.00000    0.00711    0.77616
 25 Mo    0.00000   -0.00121   -3.07248
 26 Mo    0.00000    0.00091    2.35054
 27 O     2.47442   -0.00399   -0.41845
 28 O    -2.47442   -0.00399   -0.41845
 29 O     0.00000   -0.00007    2.40952
 30 O     0.00000   -0.01364   -3.02492
 31 Mo   -0.00000    0.21226    0.02082
 32 Mo    0.00000   -0.17849    0.17955
 33 O     2.65559   -0.04086   -0.20618
 34 O    -2.65559   -0.04086   -0.20618
 35 O    -0.00000    0.07733    2.22891
 36 O    -0.00000    0.07313   -0.04766
 37 Mo   -0.00000    0.12838   -0.27491
 38 Mo    0.00000   -0.01015    0.05518
 39 O     0.03373   -0.00223    0.00130
 40 O    -0.03373   -0.00223    0.00130
 41 O    -0.00000    0.08097    0.11126
 42 O    -0.00000    0.04404   -0.07421
 43 Mo   -0.00000    0.10277   -0.32746
 44 Mo    0.00000   -0.74092   -0.54388
 45 O    -0.45612   -0.21459    0.36157
 46 O     0.45612   -0.21459    0.36157
 47 O     0.00000   -0.16096    0.10002
 48 O     0.00000   -0.00125    0.81664
 49 Mo    0.00000   -0.03895   -3.06409
 50 Mo    0.00000   -0.00079    2.32995
 51 O     2.46215    0.00134   -0.42470
 52 O    -2.46215    0.00134   -0.42470
 53 O     0.00000   -0.01886    2.18986
 54 O    -0.00000    0.00762   -3.00063
 55 Mo    0.00000   -0.00602    0.20398
 56 Mo   -0.00000    0.08536   -1.04142
 57 O     2.54625   -0.04083   -0.23585
 58 O    -2.54625   -0.04083   -0.23585
 59 O     0.00000   -0.14920    2.22106
 60 O     0.00000   -0.02858   -0.02366
 61 Mo    0.00000   -0.10826    0.08050
 62 Mo    0.00000   -0.00422    0.01602
 63 O     0.00440    0.00854   -0.00751
 64 O    -0.00440    0.00854   -0.00751
 65 O    -0.00000    0.03779   -0.20487
 66 O    -0.00000    0.03452   -0.02716
 67 Mo    0.00000   -0.02825   -0.42504
 68 Mo    0.00000   -0.35074    0.64381
 69 O    -0.09211   -0.31030    0.48782
 70 O     0.09211   -0.31030    0.48782
 71 O    -0.00000    0.14719    0.19749
 72 N    -0.00000    0.58996   -0.77878
 73 O    -0.00000    0.19538   -0.90040

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          O      N  Mo             
           Mo   O  Mo  O           
        O   O O      O             
         Mo      Mo O              
       Mo O Mo     O               
            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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.842109   24.827324    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.067911   25.232397    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:40:00  -2.55   +inf  -625.090215    4      1      
iter:   2  22:43:04  -2.19  -2.38  -632.605212    3      1      
iter:   3  22:46:07  -2.57  -1.65  -624.843384    3      1      
iter:   4  22:49:10  -3.29  -2.95  -624.827257    3      1      
iter:   5  22:52:13  -3.49  -3.23  -624.821137    3      1      
iter:   6  22:55:16  -3.63  -3.31  -624.817640    3      1      
iter:   7  22:58:20  -4.01  -3.09  -624.816727    3      1      
iter:   8  23:01:23  -4.22  -3.51  -624.818402    3      1      
iter:   9  23:04:27  -4.54  -3.44  -624.813811    3      1      
iter:  10  23:07:31  -4.72  -3.57  -624.813993    2      1      
iter:  11  23:10:34  -4.80  -3.76  -624.816094    2      1      
iter:  12  23:13:38  -5.16  -3.69  -624.813654    2      1      
iter:  13  23:16:42  -5.42  -3.83  -624.813628    3      1      
iter:  14  23:19:45  -5.69  -3.83  -624.813990    3      1      
iter:  15  23:22:49  -5.77  -4.10  -624.813765    2      1      
iter:  16  23:25:53  -5.98  -4.29  -624.813479    2      1      
iter:  17  23:28:56  -6.36  -4.02  -624.814014    2      1      
iter:  18  23:32:00  -6.62  -4.32  -624.813819    2      1      
iter:  19  23:35:03  -6.95  -4.31  -624.813819    2      1      
iter:  20  23:38:05  -7.12  -4.30  -624.813827    2      1      
iter:  21  23:41:09  -7.21  -4.32  -624.813921    2      1      
iter:  22  23:44:12  -6.68  -4.38  -624.814164    2      1      
iter:  23  23:47:14  -6.63  -4.78  -624.813830    2      1      
iter:  24  23:50:17  -6.58  -4.30  -624.814325    2      1      
iter:  25  23:53:20  -6.97  -4.91  -624.814243    2      1      
iter:  26  23:56:22  -7.55  -5.13  -624.814208    2      1      

Converged after 26 iterations.

Dipole moment: (-59.246819, -28.336491, -0.468023) |e|*Ang

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

Kinetic:       +195.441131
Potential:     -403.217444
External:        +0.000000
XC:            -428.938805
Entropy (-ST):   -1.360880
Local:          +12.581350
--------------------------
Free energy:   -625.494648
Extrapolated:  -624.814208

Fermi level: -5.30764

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.23153    0.07076
  0   316     -5.18059    0.04870
  0   317     -5.16784    0.04403
  0   318     -5.14276    0.03584

  1   315     -5.46580    0.36864
  1   316     -5.41042    0.32733
  1   317     -5.36877    0.28811
  1   318     -5.32728    0.24398



Forces in eV/Ang:
  0 O     0.00000   -0.00971    0.75580
  1 Mo   -0.00000    0.06626   -3.07496
  2 Mo    0.00000   -0.00070    2.35959
  3 O     2.47135    0.00293   -0.41966
  4 O    -2.47135    0.00293   -0.41966
  5 O     0.00000   -0.02625    2.49317
  6 O     0.00000    0.00059   -3.06261
  7 Mo    0.00000   -0.19097   -0.01068
  8 Mo   -0.00000    0.14046    0.30217
  9 O     2.61517    0.07324   -0.21769
 10 O    -2.61517    0.07324   -0.21769
 11 O     0.00000   -0.01057    2.21042
 12 O     0.00000   -0.00625   -0.02289
 13 Mo   -0.00000    0.06952    0.01488
 14 Mo    0.00000   -0.00127   -0.01513
 15 O     0.02351    0.02356   -0.00946
 16 O    -0.02351    0.02356   -0.00946
 17 O     0.00000   -0.20143    0.68320
 18 O     0.00000   -0.03488   -0.01241
 19 Mo   -0.00000    0.10425   -0.02065
 20 Mo   -0.00000    0.96901   -1.31492
 21 O    -0.13685    0.19551    0.44100
 22 O     0.13685    0.19551    0.44100
 23 O     0.00000   -0.26581    0.11602
 24 O    -0.00000    0.00703    0.77510
 25 Mo    0.00000   -0.00151   -3.07131
 26 Mo    0.00000    0.00084    2.35127
 27 O     2.47578   -0.00398   -0.41823
 28 O    -2.47578   -0.00398   -0.41823
 29 O     0.00000    0.00008    2.41063
 30 O     0.00000   -0.01368   -3.02445
 31 Mo   -0.00000    0.21181    0.02106
 32 Mo    0.00000   -0.17824    0.18065
 33 O     2.65579   -0.04111   -0.20525
 34 O    -2.65579   -0.04111   -0.20525
 35 O    -0.00000    0.07757    2.22919
 36 O    -0.00000    0.07198   -0.04615
 37 Mo   -0.00000    0.13219   -0.27742
 38 Mo    0.00000   -0.00963    0.05551
 39 O     0.03369   -0.00312    0.00144
 40 O    -0.03369   -0.00312    0.00144
 41 O    -0.00000    0.08699    0.12148
 42 O    -0.00000    0.04379   -0.07404
 43 Mo   -0.00000    0.08990   -0.34775
 44 Mo    0.00000   -0.63808   -0.62873
 45 O    -0.43414   -0.19061    0.35878
 46 O     0.43414   -0.19061    0.35878
 47 O     0.00000   -0.15954    0.11112
 48 O     0.00000   -0.00136    0.81551
 49 Mo    0.00000   -0.03882   -3.06280
 50 Mo    0.00000   -0.00069    2.33067
 51 O     2.46350    0.00133   -0.42463
 52 O    -2.46350    0.00133   -0.42463
 53 O     0.00000   -0.01895    2.19089
 54 O    -0.00000    0.00740   -2.99995
 55 Mo    0.00000   -0.00573    0.20515
 56 Mo   -0.00000    0.08530   -1.04016
 57 O     2.54638   -0.04081   -0.23523
 58 O    -2.54638   -0.04081   -0.23523
 59 O     0.00000   -0.14922    2.22169
 60 O     0.00000   -0.02885   -0.02333
 61 Mo    0.00000   -0.10316    0.08295
 62 Mo    0.00000   -0.00506    0.01265
 63 O     0.00403    0.00826   -0.00755
 64 O    -0.00403    0.00826   -0.00755
 65 O    -0.00000    0.03653   -0.19958
 66 O    -0.00000    0.03103   -0.02126
 67 Mo    0.00000   -0.03611   -0.43899
 68 Mo    0.00000   -0.41569    0.65775
 69 O    -0.08784   -0.31615    0.48631
 70 O     0.08784   -0.31615    0.48631
 71 O    -0.00000    0.15578    0.19905
 72 N    -0.00000    0.59525   -0.41206
 73 O    -0.00000    0.19026   -0.84937

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          O         Mo             
           Mo   ON Mo  O           
        O   O O      O             
         Mo      Mo O              
       Mo O Mo     O               
            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    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.843791   24.806258    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.054315   25.235364    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:02:59  -2.65   +inf  -624.997306    4      1      
iter:   2  00:06:04  -2.46  -2.52  -628.493887    4      1      
iter:   3  00:09:08  -2.82  -1.82  -624.879772    3      1      
iter:   4  00:12:12  -3.33  -2.67  -624.882388    3      1      
iter:   5  00:15:15  -3.67  -2.72  -624.823827    3      1      
iter:   6  00:18:18  -3.75  -3.32  -624.815571    3      1      
iter:   7  00:21:22  -4.05  -3.37  -624.816449    3      1      
iter:   8  00:24:25  -4.39  -3.72  -624.820464    2      1      
iter:   9  00:27:28  -4.60  -3.39  -624.815982    3      1      
iter:  10  00:30:32  -4.84  -3.80  -624.814673    2      1      
iter:  11  00:33:35  -5.14  -4.00  -624.815877    2      1      
iter:  12  00:36:38  -5.34  -3.81  -624.815039    3      1      
iter:  13  00:39:42  -5.42  -4.10  -624.813913    2      1      
iter:  14  00:42:46  -5.80  -3.82  -624.814364    2      1      
iter:  15  00:45:49  -5.98  -4.16  -624.814698    2      1      
iter:  16  00:48:53  -6.12  -4.47  -624.814415    2      1      
iter:  17  00:51:55  -6.53  -4.23  -624.814870    2      1      
iter:  18  00:54:58  -6.81  -4.47  -624.814875    2      1      
iter:  19  00:58:00  -7.11  -4.65  -624.814899    2      1      
iter:  20  01:01:03  -6.89  -4.73  -624.814926    2      1      
iter:  21  01:04:05  -7.26  -4.87  -624.815034    2      1      
iter:  22  01:07:08  -7.53  -4.66  -624.814734    2      1      

Converged after 22 iterations.

Dipole moment: (-59.246569, -28.344874, -0.451513) |e|*Ang

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

Kinetic:       +197.196186
Potential:     -404.577576
External:        +0.000000
XC:            -429.318212
Entropy (-ST):   -1.358173
Local:          +12.563954
--------------------------
Free energy:   -625.493821
Extrapolated:  -624.814734

Fermi level: -5.29121

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.21556    0.07098
  0   316     -5.16453    0.04885
  0   317     -5.15265    0.04447
  0   318     -5.12670    0.03595

  1   315     -5.45052    0.36935
  1   316     -5.39423    0.32753
  1   317     -5.35344    0.28922
  1   318     -5.31112    0.24428



Forces in eV/Ang:
  0 O     0.00000   -0.00969    0.75527
  1 Mo   -0.00000    0.06654   -3.07320
  2 Mo    0.00000   -0.00062    2.36103
  3 O     2.47232    0.00286   -0.41919
  4 O    -2.47232    0.00286   -0.41919
  5 O     0.00000   -0.02639    2.49438
  6 O     0.00000    0.00073   -3.06124
  7 Mo    0.00000   -0.19107   -0.01041
  8 Mo   -0.00000    0.14026    0.30073
  9 O     2.61523    0.07356   -0.21725
 10 O    -2.61523    0.07356   -0.21725
 11 O     0.00000   -0.01064    2.21145
 12 O     0.00000   -0.00566   -0.02007
 13 Mo   -0.00000    0.06635    0.01146
 14 Mo    0.00000   -0.00022   -0.01822
 15 O     0.02328    0.02408   -0.00891
 16 O    -0.02328    0.02408   -0.00891
 17 O     0.00000   -0.20523    0.68926
 18 O     0.00000   -0.03486   -0.01135
 19 Mo   -0.00000    0.10470   -0.01107
 20 Mo   -0.00000    0.80323   -1.75379
 21 O    -0.13203    0.18719    0.42948
 22 O     0.13203    0.18719    0.42948
 23 O     0.00000   -0.26723    0.12579
 24 O    -0.00000    0.00698    0.77481
 25 Mo    0.00000   -0.00194   -3.06975
 26 Mo    0.00000    0.00077    2.35291
 27 O     2.47679   -0.00397   -0.41769
 28 O    -2.47679   -0.00397   -0.41769
 29 O     0.00000    0.00023    2.41167
 30 O     0.00000   -0.01369   -3.02341
 31 Mo   -0.00000    0.21149    0.02092
 32 Mo    0.00000   -0.17785    0.18141
 33 O     2.65535   -0.04128   -0.20463
 34 O    -2.65535   -0.04128   -0.20463
 35 O    -0.00000    0.07780    2.22921
 36 O    -0.00000    0.07198   -0.04596
 37 Mo   -0.00000    0.13230   -0.27324
 38 Mo    0.00000   -0.00956    0.05572
 39 O     0.03363   -0.00361    0.00130
 40 O    -0.03363   -0.00361    0.00130
 41 O    -0.00000    0.09023    0.12510
 42 O    -0.00000    0.04440   -0.07432
 43 Mo   -0.00000    0.08285   -0.36144
 44 Mo    0.00000   -0.57122   -0.70760
 45 O    -0.41509   -0.17194    0.35969
 46 O     0.41509   -0.17194    0.35969
 47 O     0.00000   -0.15905    0.12123
 48 O     0.00000   -0.00150    0.81506
 49 Mo    0.00000   -0.03846   -3.06115
 50 Mo    0.00000   -0.00060    2.33229
 51 O     2.46452    0.00130   -0.42421
 52 O    -2.46452    0.00130   -0.42421
 53 O     0.00000   -0.01915    2.19202
 54 O    -0.00000    0.00726   -2.99872
 55 Mo    0.00000   -0.00554    0.20553
 56 Mo   -0.00000    0.08520   -1.04025
 57 O     2.54628   -0.04085   -0.23486
 58 O    -2.54628   -0.04085   -0.23486
 59 O     0.00000   -0.14927    2.22205
 60 O     0.00000   -0.02994   -0.02290
 61 Mo    0.00000   -0.09668    0.08460
 62 Mo    0.00000   -0.00536    0.00989
 63 O     0.00410    0.00796   -0.00725
 64 O    -0.00410    0.00796   -0.00725
 65 O    -0.00000    0.03577   -0.19513
 66 O    -0.00000    0.02842   -0.01686
 67 Mo    0.00000   -0.04170   -0.45085
 68 Mo    0.00000   -0.45305    0.66708
 69 O    -0.08530   -0.32049    0.48540
 70 O     0.08530   -0.32049    0.48540
 71 O    -0.00000    0.16281    0.20265
 72 N    -0.00000    0.52821    0.02087
 73 O    -0.00000    0.33197   -0.75220

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          O         Mo             
           Mo   ON Mo  O           
        O   O O      O             
         Mo      Mo O              
       Mo O Mo     O               
            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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.837914   24.804545    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.040008   25.231715    ( 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  01:22:20  -3.02   +inf  -624.856730    4      1      
iter:   2  01:25:24  -3.38  -2.82  -624.938945    4      1      
iter:   3  01:28:29  -3.55  -2.49  -624.932565    3      1      
iter:   4  01:31:32  -3.90  -2.59  -624.818141    3      1      
iter:   5  01:34:36  -4.11  -3.13  -624.808450    3      1      
iter:   6  01:37:39  -4.42  -3.82  -624.808276    3      1      
iter:   7  01:40:42  -4.78  -3.97  -624.809704    2      1      
iter:   8  01:43:46  -4.91  -3.70  -624.807598    3      1      
iter:   9  01:46:49  -5.15  -4.04  -624.807908    3      1      
iter:  10  01:49:51  -5.40  -4.04  -624.807824    3      1      
iter:  11  01:52:55  -5.44  -4.20  -624.808025    2      1      
iter:  12  01:55:58  -5.57  -4.30  -624.807794    2      1      
iter:  13  01:59:01  -6.03  -4.69  -624.807975    2      1      
iter:  14  02:02:05  -6.48  -4.47  -624.807624    2      1      
iter:  15  02:05:08  -6.95  -4.75  -624.807670    2      1      
iter:  16  02:08:11  -7.25  -4.82  -624.807741    2      1      
iter:  17  02:11:14  -7.38  -4.92  -624.807785    2      1      
iter:  18  02:14:16  -7.50  -4.84  -624.807685    2      1      

Converged after 18 iterations.

Dipole moment: (-59.246587, -28.345641, -0.441074) |e|*Ang

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

Kinetic:       +198.183979
Potential:     -405.349565
External:        +0.000000
XC:            -429.533529
Entropy (-ST):   -1.357831
Local:          +12.570346
--------------------------
Free energy:   -625.486601
Extrapolated:  -624.807685

Fermi level: -5.28159

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.20583    0.07092
  0   316     -5.15462    0.04873
  0   317     -5.14304    0.04447
  0   318     -5.11678    0.03586

  1   315     -5.44104    0.36945
  1   316     -5.38443    0.32738
  1   317     -5.34474    0.29015
  1   318     -5.30129    0.24404



Forces in eV/Ang:
  0 O     0.00000   -0.00968    0.75478
  1 Mo   -0.00000    0.06649   -3.07369
  2 Mo    0.00000   -0.00064    2.35960
  3 O     2.47150    0.00287   -0.41958
  4 O    -2.47150    0.00287   -0.41958
  5 O     0.00000   -0.02638    2.49398
  6 O     0.00000    0.00072   -3.06148
  7 Mo    0.00000   -0.19109   -0.01020
  8 Mo   -0.00000    0.14028    0.30044
  9 O     2.61518    0.07351   -0.21741
 10 O    -2.61518    0.07351   -0.21741
 11 O     0.00000   -0.01061    2.21120
 12 O     0.00000   -0.00557   -0.01973
 13 Mo   -0.00000    0.06548    0.01038
 14 Mo    0.00000   -0.00031   -0.01865
 15 O     0.02316    0.02408   -0.00929
 16 O    -0.02316    0.02408   -0.00929
 17 O     0.00000   -0.20552    0.68663
 18 O     0.00000   -0.03438   -0.00933
 19 Mo   -0.00000    0.10322   -0.01546
 20 Mo   -0.00000    0.70924   -1.92198
 21 O    -0.12359    0.18007    0.43276
 22 O     0.12359    0.18007    0.43276
 23 O     0.00000   -0.26857    0.12784
 24 O    -0.00000    0.00700    0.77445
 25 Mo    0.00000   -0.00219   -3.07028
 26 Mo    0.00000    0.00074    2.35150
 27 O     2.47602   -0.00397   -0.41810
 28 O    -2.47602   -0.00397   -0.41810
 29 O     0.00000    0.00020    2.41135
 30 O     0.00000   -0.01368   -3.02385
 31 Mo   -0.00000    0.21141    0.02124
 32 Mo    0.00000   -0.17769    0.18197
 33 O     2.65502   -0.04130   -0.20478
 34 O    -2.65502   -0.04130   -0.20478
 35 O    -0.00000    0.07781    2.22916
 36 O    -0.00000    0.07296   -0.04677
 37 Mo   -0.00000    0.13097   -0.26927
 38 Mo    0.00000   -0.00964    0.05662
 39 O     0.03349   -0.00365    0.00095
 40 O    -0.03349   -0.00365    0.00095
 41 O    -0.00000    0.08837    0.11988
 42 O    -0.00000    0.04485   -0.07553
 43 Mo   -0.00000    0.08690   -0.36569
 44 Mo    0.00000   -0.55391   -0.75502
 45 O    -0.41049   -0.17519    0.37144
 46 O     0.41049   -0.17519    0.37144
 47 O     0.00000   -0.16139    0.12466
 48 O     0.00000   -0.00155    0.81454
 49 Mo    0.00000   -0.03811   -3.06177
 50 Mo    0.00000   -0.00056    2.33086
 51 O     2.46373    0.00130   -0.42457
 52 O    -2.46373    0.00130   -0.42457
 53 O     0.00000   -0.01921    2.19189
 54 O    -0.00000    0.00723   -2.99907
 55 Mo    0.00000   -0.00544    0.20566
 56 Mo   -0.00000    0.08507   -1.04049
 57 O     2.54634   -0.04082   -0.23506
 58 O    -2.54634   -0.04082   -0.23506
 59 O     0.00000   -0.14924    2.22210
 60 O     0.00000   -0.03077   -0.02230
 61 Mo    0.00000   -0.09336    0.08475
 62 Mo    0.00000   -0.00534    0.01018
 63 O     0.00424    0.00812   -0.00741
 64 O    -0.00424    0.00812   -0.00741
 65 O    -0.00000    0.03515   -0.19648
 66 O    -0.00000    0.02878   -0.01747
 67 Mo    0.00000   -0.03856   -0.45754
 68 Mo    0.00000   -0.44242    0.66211
 69 O    -0.08401   -0.31973    0.49067
 70 O     0.08401   -0.31973    0.49067
 71 O    -0.00000    0.16280    0.20486
 72 N    -0.00000    0.33817   -0.03551
 73 O    -0.00000    0.61191   -0.56506

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          O         Mo             
           Mo   ON Mo  O           
        O   O O      O             
         Mo      Mo O              
       Mo O Mo     O               
            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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.830610   24.807378    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.029182   25.228635    ( 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  02:30:18  -3.24   +inf  -624.813400    3      1      
iter:   2  02:33:22  -3.78  -3.09  -624.831620    3      1      
iter:   3  02:36:27  -4.14  -2.85  -624.803617    3      1      
iter:   4  02:39:32  -4.33  -3.08  -624.820572    3      1      
iter:   5  02:42:35  -4.47  -3.02  -624.799998    3      1      
iter:   6  02:45:40  -4.83  -3.85  -624.798590    2      1      
iter:   7  02:48:45  -5.14  -4.01  -624.800427    2      1      
iter:   8  02:51:49  -5.22  -3.74  -624.798830    3      1      
iter:   9  02:54:53  -5.37  -3.89  -624.798879    3      1      
iter:  10  02:57:56  -5.91  -4.28  -624.798683    2      1      
iter:  11  03:01:00  -5.84  -4.43  -624.798918    2      1      
iter:  12  03:04:04  -6.12  -4.61  -624.798622    2      1      
iter:  13  03:07:08  -6.55  -4.56  -624.798895    2      1      
iter:  14  03:10:12  -6.85  -4.74  -624.798806    2      1      
iter:  15  03:13:15  -7.07  -4.98  -624.798725    2      1      
iter:  16  03:16:20  -7.30  -4.95  -624.798830    2      1      
iter:  17  03:19:24  -7.40  -4.95  -624.798877    2      1      

Converged after 17 iterations.

Dipole moment: (-59.246652, -28.344084, -0.436214) |e|*Ang

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

Kinetic:       +198.673730
Potential:     -405.729128
External:        +0.000000
XC:            -429.633804
Entropy (-ST):   -1.357974
Local:          +12.569311
--------------------------
Free energy:   -625.477864
Extrapolated:  -624.798877

Fermi level: -5.27731

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.20136    0.07083
  0   316     -5.14983    0.04854
  0   317     -5.13846    0.04436
  0   318     -5.11208    0.03573

  1   315     -5.43664    0.36937
  1   316     -5.37972    0.32700
  1   317     -5.34120    0.29089
  1   318     -5.29669    0.24368



Forces in eV/Ang:
  0 O     0.00000   -0.00967    0.75526
  1 Mo   -0.00000    0.06640   -3.07357
  2 Mo    0.00000   -0.00066    2.35953
  3 O     2.47068    0.00287   -0.41967
  4 O    -2.47068    0.00287   -0.41967
  5 O     0.00000   -0.02634    2.49340
  6 O     0.00000    0.00066   -3.06157
  7 Mo    0.00000   -0.19109   -0.01101
  8 Mo   -0.00000    0.14029    0.29977
  9 O     2.61469    0.07343   -0.21794
 10 O    -2.61469    0.07343   -0.21794
 11 O     0.00000   -0.01055    2.21028
 12 O     0.00000   -0.00580   -0.02035
 13 Mo   -0.00000    0.06555    0.00980
 14 Mo    0.00000   -0.00074   -0.01925
 15 O     0.02345    0.02386   -0.00979
 16 O    -0.02345    0.02386   -0.00979
 17 O     0.00000   -0.20523    0.68272
 18 O     0.00000   -0.03397   -0.00796
 19 Mo   -0.00000    0.10128   -0.02007
 20 Mo   -0.00000    0.65273   -1.98667
 21 O    -0.11718    0.17504    0.43747
 22 O     0.11718    0.17504    0.43747
 23 O     0.00000   -0.26974    0.12891
 24 O    -0.00000    0.00703    0.77499
 25 Mo    0.00000   -0.00233   -3.07018
 26 Mo    0.00000    0.00072    2.35141
 27 O     2.47522   -0.00396   -0.41820
 28 O    -2.47522   -0.00396   -0.41820
 29 O     0.00000    0.00017    2.41084
 30 O     0.00000   -0.01361   -3.02401
 31 Mo   -0.00000    0.21145    0.02059
 32 Mo    0.00000   -0.17754    0.18164
 33 O     2.65435   -0.04125   -0.20536
 34 O    -2.65435   -0.04125   -0.20536
 35 O    -0.00000    0.07781    2.22875
 36 O    -0.00000    0.07410   -0.04787
 37 Mo   -0.00000    0.12930   -0.26709
 38 Mo    0.00000   -0.00969    0.05648
 39 O     0.03364   -0.00338    0.00062
 40 O    -0.03364   -0.00338    0.00062
 41 O    -0.00000    0.08646    0.11214
 42 O    -0.00000    0.04538   -0.07632
 43 Mo   -0.00000    0.09337   -0.36480
 44 Mo    0.00000   -0.56271   -0.78302
 45 O    -0.41153   -0.18213    0.38192
 46 O     0.41153   -0.18213    0.38192
 47 O     0.00000   -0.16460    0.12516
 48 O     0.00000   -0.00157    0.81497
 49 Mo    0.00000   -0.03787   -3.06176
 50 Mo    0.00000   -0.00054    2.33074
 51 O     2.46293    0.00130   -0.42463
 52 O    -2.46293    0.00130   -0.42463
 53 O     0.00000   -0.01927    2.19145
 54 O    -0.00000    0.00720   -2.99921
 55 Mo    0.00000   -0.00545    0.20478
 56 Mo   -0.00000    0.08494   -1.04150
 57 O     2.54604   -0.04083   -0.23560
 58 O    -2.54604   -0.04083   -0.23560
 59 O     0.00000   -0.14927    2.22164
 60 O     0.00000   -0.03143   -0.02223
 61 Mo    0.00000   -0.09177    0.08381
 62 Mo    0.00000   -0.00518    0.01029
 63 O     0.00468    0.00821   -0.00761
 64 O    -0.00468    0.00821   -0.00761
 65 O    -0.00000    0.03433   -0.19811
 66 O    -0.00000    0.02981   -0.01906
 67 Mo    0.00000   -0.03556   -0.46082
 68 Mo    0.00000   -0.42151    0.65279
 69 O    -0.08347   -0.31906    0.49409
 70 O     0.08347   -0.31906    0.49409
 71 O    -0.00000    0.16177    0.20584
 72 N    -0.00000    0.17361   -0.17102
 73 O    -0.00000    0.85389   -0.40670

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          O         Mo             
           Mo   ON Mo  O           
        O   O O      O             
         Mo      Mo O              
       Mo O Mo     O               
            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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.835808   24.807499    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.034752   25.232508    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:30:56  -3.68   +inf  -624.813485    3      1      
iter:   2  03:33:59  -3.34  -2.93  -625.460558    3      1      
iter:   3  03:37:04  -3.62  -2.21  -624.802155    3      1      
iter:   4  03:40:08  -4.46  -3.60  -624.803536    3      1      
iter:   5  03:43:12  -4.62  -3.94  -624.801796    2      1      
iter:   6  03:46:15  -5.02  -3.82  -624.802337    3      1      
iter:   7  03:49:18  -5.49  -4.07  -624.802639    2      1      
iter:   8  03:52:22  -5.75  -4.42  -624.802886    2      1      
iter:   9  03:55:25  -5.86  -4.38  -624.802735    2      1      
iter:  10  03:58:27  -6.29  -4.60  -624.802769    2      1      
iter:  11  04:01:30  -6.37  -4.53  -624.802187    2      1      
iter:  12  04:04:34  -6.55  -4.28  -624.802501    2      1      
iter:  13  04:07:37  -7.00  -4.69  -624.802585    2      1      
iter:  14  04:10:39  -7.21  -4.94  -624.802591    2      1      
iter:  15  04:13:43  -7.34  -5.01  -624.802530    2      1      
iter:  16  04:16:46  -7.61  -5.04  -624.802620    2      1      

Converged after 16 iterations.

Dipole moment: (-59.246674, -28.345116, -0.437890) |e|*Ang

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

Kinetic:       +198.289788
Potential:     -405.418593
External:        +0.000000
XC:            -429.562224
Entropy (-ST):   -1.358098
Local:          +12.567458
--------------------------
Free energy:   -625.481668
Extrapolated:  -624.802620

Fermi level: -5.27898

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.20326    0.07095
  0   316     -5.15161    0.04858
  0   317     -5.14029    0.04443
  0   318     -5.11392    0.03579

  1   315     -5.43848    0.36948
  1   316     -5.38158    0.32718
  1   317     -5.34251    0.29054
  1   318     -5.29838    0.24371



Forces in eV/Ang:
  0 O     0.00000   -0.00967    0.75502
  1 Mo   -0.00000    0.06656   -3.07401
  2 Mo    0.00000   -0.00065    2.35896
  3 O     2.47081    0.00287   -0.41980
  4 O    -2.47081    0.00287   -0.41980
  5 O     0.00000   -0.02636    2.49315
  6 O     0.00000    0.00070   -3.06230
  7 Mo    0.00000   -0.19114   -0.01145
  8 Mo   -0.00000    0.14023    0.29907
  9 O     2.61517    0.07346   -0.21830
 10 O    -2.61517    0.07346   -0.21830
 11 O     0.00000   -0.01056    2.21063
 12 O     0.00000   -0.00578   -0.02013
 13 Mo   -0.00000    0.06554    0.01035
 14 Mo    0.00000   -0.00068   -0.01873
 15 O     0.02371    0.02399   -0.00943
 16 O    -0.02371    0.02399   -0.00943
 17 O     0.00000   -0.20615    0.68776
 18 O     0.00000   -0.03407   -0.00844
 19 Mo   -0.00000    0.10151   -0.01737
 20 Mo   -0.00000    0.70025   -1.89378
 21 O    -0.11993    0.17837    0.43444
 22 O     0.11993    0.17837    0.43444
 23 O     0.00000   -0.26940    0.12809
 24 O    -0.00000    0.00702    0.77474
 25 Mo    0.00000   -0.00231   -3.07055
 26 Mo    0.00000    0.00073    2.35088
 27 O     2.47535   -0.00397   -0.41833
 28 O    -2.47535   -0.00397   -0.41833
 29 O     0.00000    0.00019    2.41052
 30 O     0.00000   -0.01359   -3.02469
 31 Mo   -0.00000    0.21145    0.02003
 32 Mo    0.00000   -0.17754    0.18096
 33 O     2.65489   -0.04127   -0.20570
 34 O    -2.65489   -0.04127   -0.20570
 35 O    -0.00000    0.07786    2.22900
 36 O    -0.00000    0.07363   -0.04758
 37 Mo   -0.00000    0.13010   -0.26879
 38 Mo    0.00000   -0.00964    0.05686
 39 O     0.03394   -0.00348    0.00096
 40 O    -0.03394   -0.00348    0.00096
 41 O    -0.00000    0.08772    0.11798
 42 O    -0.00000    0.04511   -0.07576
 43 Mo   -0.00000    0.09052   -0.36621
 44 Mo    0.00000   -0.55232   -0.77490
 45 O    -0.41138   -0.17767    0.38017
 46 O     0.41138   -0.17767    0.38017
 47 O     0.00000   -0.16286    0.12456
 48 O     0.00000   -0.00157    0.81480
 49 Mo    0.00000   -0.03805   -3.06216
 50 Mo    0.00000   -0.00055    2.33024
 51 O     2.46305    0.00130   -0.42478
 52 O    -2.46305    0.00130   -0.42478
 53 O     0.00000   -0.01924    2.19094
 54 O    -0.00000    0.00719   -2.99991
 55 Mo    0.00000   -0.00544    0.20439
 56 Mo   -0.00000    0.08498   -1.04190
 57 O     2.54639   -0.04082   -0.23598
 58 O    -2.54639   -0.04082   -0.23598
 59 O     0.00000   -0.14929    2.22204
 60 O     0.00000   -0.03111   -0.02311
 61 Mo    0.00000   -0.09286    0.08480
 62 Mo    0.00000   -0.00528    0.01023
 63 O     0.00476    0.00818   -0.00730
 64 O    -0.00476    0.00818   -0.00730
 65 O    -0.00000    0.03492   -0.19705
 66 O    -0.00000    0.02930   -0.01811
 67 Mo    0.00000   -0.03731   -0.45957
 68 Mo    0.00000   -0.43229    0.65940
 69 O    -0.08306   -0.31890    0.49206
 70 O     0.08306   -0.31890    0.49206
 71 O    -0.00000    0.16266    0.20453
 72 N    -0.00000    0.25743   -0.14489
 73 O    -0.00000    0.74438   -0.49108

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          O         Mo             
           Mo   ON Mo  O           
        O   O O      O             
         Mo      Mo O              
       Mo O Mo     O               
            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    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.847228   24.804103    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.042855   25.239502    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:33:17  -3.20   +inf  -624.808481    3      1      
iter:   2  04:36:23  -3.91  -3.35  -624.835745    3      1      
iter:   3  04:39:27  -4.27  -2.95  -624.809562    3      1      
iter:   4  04:42:31  -4.69  -3.20  -624.808517    3      1      
iter:   5  04:45:35  -4.79  -3.93  -624.806936    3      1      
iter:   6  04:48:39  -4.87  -3.74  -624.808439    2      1      
iter:   7  04:51:42  -5.15  -3.92  -624.806918    2      1      
iter:   8  04:54:45  -5.45  -3.81  -624.807648    2      1      
iter:   9  04:57:49  -5.80  -4.47  -624.807320    2      1      
iter:  10  05:00:51  -6.25  -4.08  -624.807816    2      1      
iter:  11  05:03:55  -6.06  -4.26  -624.807527    2      1      
iter:  12  05:06:58  -6.73  -4.67  -624.807623    2      1      
iter:  13  05:10:02  -7.16  -5.04  -624.807596    2      1      
iter:  14  05:13:05  -7.40  -4.98  -624.807696    2      1      
iter:  15  05:16:08  -7.57  -4.98  -624.807690    2      1      

Converged after 15 iterations.

Dipole moment: (-59.246597, -28.349200, -0.435150) |e|*Ang

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

Kinetic:       +198.069083
Potential:     -405.236921
External:        +0.000000
XC:            -429.529174
Entropy (-ST):   -1.357583
Local:          +12.568114
--------------------------
Free energy:   -625.486482
Extrapolated:  -624.807690

Fermi level: -5.27622

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.20087    0.07112
  0   316     -5.14882    0.04857
  0   317     -5.13792    0.04456
  0   318     -5.11140    0.03586

  1   315     -5.43629    0.36983
  1   316     -5.37884    0.32719
  1   317     -5.33942    0.29020
  1   318     -5.29553    0.24361



Forces in eV/Ang:
  0 O     0.00000   -0.00969    0.75489
  1 Mo   -0.00000    0.06672   -3.07365
  2 Mo    0.00000   -0.00060    2.35912
  3 O     2.47082    0.00284   -0.41982
  4 O    -2.47082    0.00284   -0.41982
  5 O     0.00000   -0.02640    2.49344
  6 O     0.00000    0.00084   -3.06216
  7 Mo    0.00000   -0.19123   -0.01157
  8 Mo   -0.00000    0.14001    0.29896
  9 O     2.61516    0.07365   -0.21805
 10 O    -2.61516    0.07365   -0.21805
 11 O     0.00000   -0.01060    2.21134
 12 O     0.00000   -0.00530   -0.01987
 13 Mo   -0.00000    0.06531    0.00949
 14 Mo    0.00000   -0.00013   -0.01958
 15 O     0.02391    0.02417   -0.00891
 16 O    -0.02391    0.02417   -0.00891
 17 O     0.00000   -0.20921    0.69626
 18 O     0.00000   -0.03425   -0.00926
 19 Mo   -0.00000    0.10140   -0.01210
 20 Mo   -0.00000    0.76382   -1.80674
 21 O    -0.12378    0.18339    0.42764
 22 O     0.12378    0.18339    0.42764
 23 O     0.00000   -0.26903    0.13110
 24 O    -0.00000    0.00701    0.77465
 25 Mo    0.00000   -0.00232   -3.07019
 26 Mo    0.00000    0.00070    2.35110
 27 O     2.47534   -0.00397   -0.41831
 28 O    -2.47534   -0.00397   -0.41831
 29 O     0.00000    0.00026    2.41069
 30 O     0.00000   -0.01359   -3.02459
 31 Mo   -0.00000    0.21132    0.01974
 32 Mo    0.00000   -0.17742    0.18115
 33 O     2.65485   -0.04135   -0.20536
 34 O    -2.65485   -0.04135   -0.20536
 35 O    -0.00000    0.07795    2.22889
 36 O    -0.00000    0.07270   -0.04720
 37 Mo   -0.00000    0.13135   -0.27381
 38 Mo    0.00000   -0.00955    0.05622
 39 O     0.03413   -0.00371    0.00132
 40 O    -0.03413   -0.00371    0.00132
 41 O    -0.00000    0.09121    0.12506
 42 O    -0.00000    0.04464   -0.07476
 43 Mo   -0.00000    0.08521   -0.37187
 44 Mo    0.00000   -0.51466   -0.79450
 45 O    -0.40426   -0.16695    0.37884
 46 O     0.40426   -0.16695    0.37884
 47 O     0.00000   -0.16124    0.12776
 48 O     0.00000   -0.00159    0.81482
 49 Mo    0.00000   -0.03819   -3.06173
 50 Mo    0.00000   -0.00054    2.33045
 51 O     2.46307    0.00130   -0.42482
 52 O    -2.46307    0.00130   -0.42482
 53 O     0.00000   -0.01923    2.19112
 54 O    -0.00000    0.00710   -2.99980
 55 Mo    0.00000   -0.00536    0.20442
 56 Mo   -0.00000    0.08505   -1.04103
 57 O     2.54615   -0.04084   -0.23568
 58 O    -2.54615   -0.04084   -0.23568
 59 O     0.00000   -0.14933    2.22215
 60 O     0.00000   -0.03060   -0.02383
 61 Mo    0.00000   -0.09417    0.08525
 62 Mo    0.00000   -0.00555    0.00847
 63 O     0.00487    0.00815   -0.00708
 64 O    -0.00487    0.00815   -0.00708
 65 O    -0.00000    0.03572   -0.19624
 66 O    -0.00000    0.02826   -0.01577
 67 Mo    0.00000   -0.04180   -0.46187
 68 Mo    0.00000   -0.45931    0.67040
 69 O    -0.07863   -0.31798    0.49060
 70 O     0.07863   -0.31798    0.49060
 71 O    -0.00000    0.16619    0.20505
 72 N    -0.00000    0.17391   -0.09917
 73 O    -0.00000    0.67589   -0.56882

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          O         Mo             
           Mo   ON Mo  O           
        O   O O      O             
         Mo      Mo O              
       Mo O Mo     O               
            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    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.850787   24.801404    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.045206   25.242649    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:24:28  -3.94   +inf  -624.810487    3      1      
iter:   2  05:27:33  -3.71  -3.13  -625.094498    3      1      
iter:   3  05:30:37  -4.04  -2.40  -624.809840    3      1      
iter:   4  05:33:41  -4.67  -3.74  -624.808816    3      1      
iter:   5  05:36:45  -5.03  -4.20  -624.808272    2      1      
iter:   6  05:39:50  -5.18  -4.31  -624.808163    3      1      
iter:   7  05:42:54  -5.60  -4.18  -624.808641    2      1      
iter:   8  05:45:59  -5.83  -4.39  -624.808146    2      1      
iter:   9  05:49:03  -6.25  -4.35  -624.808641    2      1      
iter:  10  05:52:08  -6.46  -4.44  -624.808347    2      1      
iter:  11  05:55:11  -6.88  -4.65  -624.808534    2      1      
iter:  12  05:58:15  -6.88  -4.69  -624.808319    2      1      
iter:  13  06:01:18  -6.86  -4.74  -624.808530    2      1      
iter:  14  06:04:22  -7.14  -4.70  -624.808424    2      1      
iter:  15  06:07:26  -7.55  -5.18  -624.808397    2      1      

Converged after 15 iterations.

Dipole moment: (-59.246552, -28.350915, -0.434748) |e|*Ang

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

Kinetic:       +198.046551
Potential:     -405.216788
External:        +0.000000
XC:            -429.525428
Entropy (-ST):   -1.357327
Local:          +12.565931
--------------------------
Free energy:   -625.487061
Extrapolated:  -624.808397

Fermi level: -5.27575

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.20051    0.07118
  0   316     -5.14859    0.04866
  0   317     -5.13771    0.04465
  0   318     -5.11109    0.03590

  1   315     -5.43603    0.36996
  1   316     -5.37857    0.32736
  1   317     -5.33880    0.29005
  1   318     -5.29520    0.24376



Forces in eV/Ang:
  0 O     0.00000   -0.00969    0.75460
  1 Mo   -0.00000    0.06683   -3.07383
  2 Mo    0.00000   -0.00059    2.35935
  3 O     2.47111    0.00283   -0.41982
  4 O    -2.47111    0.00283   -0.41982
  5 O     0.00000   -0.02643    2.49360
  6 O     0.00000    0.00088   -3.06199
  7 Mo    0.00000   -0.19124   -0.01155
  8 Mo   -0.00000    0.13995    0.29891
  9 O     2.61543    0.07372   -0.21801
 10 O    -2.61543    0.07372   -0.21801
 11 O     0.00000   -0.01063    2.21197
 12 O     0.00000   -0.00533   -0.01884
 13 Mo   -0.00000    0.06481    0.00880
 14 Mo    0.00000    0.00011   -0.01980
 15 O     0.02363    0.02429   -0.00885
 16 O    -0.02363    0.02429   -0.00885
 17 O     0.00000   -0.20968    0.69868
 18 O     0.00000   -0.03425   -0.00949
 19 Mo   -0.00000    0.10136   -0.00922
 20 Mo   -0.00000    0.77911   -1.81151
 21 O    -0.12535    0.18399    0.42527
 22 O     0.12535    0.18399    0.42527
 23 O     0.00000   -0.26892    0.13187
 24 O    -0.00000    0.00700    0.77438
 25 Mo    0.00000   -0.00235   -3.07037
 26 Mo    0.00000    0.00070    2.35135
 27 O     2.47564   -0.00397   -0.41831
 28 O    -2.47564   -0.00397   -0.41831
 29 O     0.00000    0.00029    2.41078
 30 O     0.00000   -0.01361   -3.02450
 31 Mo   -0.00000    0.21122    0.01964
 32 Mo    0.00000   -0.17742    0.18124
 33 O     2.65511   -0.04139   -0.20528
 34 O    -2.65511   -0.04139   -0.20528
 35 O    -0.00000    0.07798    2.22926
 36 O    -0.00000    0.07234   -0.04640
 37 Mo   -0.00000    0.13199   -0.27473
 38 Mo    0.00000   -0.00964    0.05651
 39 O     0.03400   -0.00388    0.00126
 40 O    -0.03400   -0.00388    0.00126
 41 O    -0.00000    0.09244    0.12919
 42 O    -0.00000    0.04459   -0.07481
 43 Mo   -0.00000    0.08221   -0.37418
 44 Mo    0.00000   -0.49824   -0.79924
 45 O    -0.40092   -0.16378    0.37618
 46 O     0.40092   -0.16378    0.37618
 47 O     0.00000   -0.15959    0.12895
 48 O     0.00000   -0.00160    0.81457
 49 Mo    0.00000   -0.03825   -3.06189
 50 Mo    0.00000   -0.00053    2.33072
 51 O     2.46336    0.00130   -0.42484
 52 O    -2.46336    0.00130   -0.42484
 53 O     0.00000   -0.01925    2.19113
 54 O    -0.00000    0.00712   -2.99969
 55 Mo    0.00000   -0.00532    0.20443
 56 Mo   -0.00000    0.08514   -1.04084
 57 O     2.54633   -0.04084   -0.23567
 58 O    -2.54633   -0.04084   -0.23567
 59 O     0.00000   -0.14930    2.22262
 60 O     0.00000   -0.03044   -0.02359
 61 Mo    0.00000   -0.09409    0.08570
 62 Mo    0.00000   -0.00551    0.00815
 63 O     0.00458    0.00811   -0.00708
 64 O    -0.00458    0.00811   -0.00708
 65 O    -0.00000    0.03620   -0.19585
 66 O    -0.00000    0.02765   -0.01476
 67 Mo    0.00000   -0.04348   -0.46153
 68 Mo    0.00000   -0.47192    0.67433
 69 O    -0.07766   -0.31794    0.49072
 70 O     0.07766   -0.31794    0.49072
 71 O    -0.00000    0.16725    0.20514
 72 N    -0.00000    0.19585   -0.07876
 73 O    -0.00000    0.62523   -0.60396

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          O         Mo             
           Mo   ON Mo  O           
        O   O                      
         Mo   O  Mo OO             
       Mo O Mo     O               
            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    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.852648   24.799134    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.045525   25.244572    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:15:40  -4.39   +inf  -624.811132    2      1      
iter:   2  06:18:45  -4.57  -3.61  -624.825030    3      1      
iter:   3  06:21:51  -4.79  -2.87  -624.809370    3      1      
iter:   4  06:24:54  -5.34  -3.92  -624.808431    3      1      
iter:   5  06:28:00  -5.64  -4.26  -624.808196    2      1      
iter:   6  06:31:04  -5.74  -4.59  -624.808020    2      1      
iter:   7  06:34:08  -6.01  -4.50  -624.808392    2      1      
iter:   8  06:37:13  -6.50  -4.45  -624.808091    2      1      
iter:   9  06:40:16  -7.01  -4.75  -624.808155    2      1      
iter:  10  06:43:19  -7.12  -4.83  -624.808162    2      1      
iter:  11  06:46:23  -7.27  -4.72  -624.808264    2      1      
iter:  12  06:49:27  -7.44  -4.85  -624.808078    2      1      

Converged after 12 iterations.

Dipole moment: (-59.246534, -28.351991, -0.434097) |e|*Ang

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

Kinetic:       +198.115052
Potential:     -405.266958
External:        +0.000000
XC:            -429.542342
Entropy (-ST):   -1.357172
Local:          +12.564757
--------------------------
Free energy:   -625.486664
Extrapolated:  -624.808078

Fermi level: -5.27477

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.19948    0.07115
  0   316     -5.14795    0.04879
  0   317     -5.13697    0.04474
  0   318     -5.11027    0.03595

  1   315     -5.43514    0.37001
  1   316     -5.37779    0.32754
  1   317     -5.33770    0.28993
  1   318     -5.29445    0.24402



Forces in eV/Ang:
  0 O     0.00000   -0.00970    0.75420
  1 Mo   -0.00000    0.06688   -3.07315
  2 Mo    0.00000   -0.00058    2.35945
  3 O     2.47183    0.00282   -0.41964
  4 O    -2.47183    0.00282   -0.41964
  5 O     0.00000   -0.02646    2.49439
  6 O     0.00000    0.00091   -3.06132
  7 Mo    0.00000   -0.19125   -0.01007
  8 Mo   -0.00000    0.13995    0.29959
  9 O     2.61556    0.07377   -0.21733
 10 O    -2.61556    0.07377   -0.21733
 11 O     0.00000   -0.01065    2.21222
 12 O     0.00000   -0.00520   -0.01855
 13 Mo   -0.00000    0.06492    0.00949
 14 Mo    0.00000    0.00042   -0.01967
 15 O     0.02323    0.02434   -0.00853
 16 O    -0.02323    0.02434   -0.00853
 17 O     0.00000   -0.20995    0.70064
 18 O     0.00000   -0.03413   -0.00985
 19 Mo   -0.00000    0.10125   -0.00795
 20 Mo   -0.00000    0.77760   -1.83406
 21 O    -0.12640    0.18415    0.42319
 22 O     0.12640    0.18415    0.42319
 23 O     0.00000   -0.26863    0.13259
 24 O    -0.00000    0.00700    0.77400
 25 Mo    0.00000   -0.00240   -3.06970
 26 Mo    0.00000    0.00068    2.35145
 27 O     2.47636   -0.00397   -0.41812
 28 O    -2.47636   -0.00397   -0.41812
 29 O     0.00000    0.00031    2.41151
 30 O     0.00000   -0.01366   -3.02389
 31 Mo   -0.00000    0.21115    0.02107
 32 Mo    0.00000   -0.17747    0.18210
 33 O     2.65520   -0.04142   -0.20459
 34 O    -2.65520   -0.04142   -0.20459
 35 O    -0.00000    0.07794    2.22923
 36 O    -0.00000    0.07208   -0.04634
 37 Mo   -0.00000    0.13242   -0.27265
 38 Mo    0.00000   -0.00971    0.05720
 39 O     0.03367   -0.00402    0.00145
 40 O    -0.03367   -0.00402    0.00145
 41 O    -0.00000    0.09308    0.13174
 42 O    -0.00000    0.04464   -0.07489
 43 Mo   -0.00000    0.08089   -0.37639
 44 Mo    0.00000   -0.48598   -0.80554
 45 O    -0.39795   -0.16027    0.37469
 46 O     0.39795   -0.16027    0.37469
 47 O     0.00000   -0.15834    0.12997
 48 O     0.00000   -0.00161    0.81417
 49 Mo    0.00000   -0.03823   -3.06123
 50 Mo    0.00000   -0.00051    2.33080
 51 O     2.46409    0.00130   -0.42466
 52 O    -2.46409    0.00130   -0.42466
 53 O     0.00000   -0.01926    2.19198
 54 O    -0.00000    0.00713   -2.99905
 55 Mo    0.00000   -0.00529    0.20596
 56 Mo   -0.00000    0.08520   -1.03993
 57 O     2.54641   -0.04084   -0.23499
 58 O    -2.54641   -0.04084   -0.23499
 59 O     0.00000   -0.14926    2.22265
 60 O     0.00000   -0.03041   -0.02335
 61 Mo    0.00000   -0.09404    0.08673
 62 Mo    0.00000   -0.00554    0.00822
 63 O     0.00426    0.00814   -0.00692
 64 O    -0.00426    0.00814   -0.00692
 65 O    -0.00000    0.03662   -0.19556
 66 O    -0.00000    0.02721   -0.01431
 67 Mo    0.00000   -0.04507   -0.46190
 68 Mo    0.00000   -0.47949    0.67724
 69 O    -0.07662   -0.31798    0.49107
 70 O     0.07662   -0.31798    0.49107
 71 O    -0.00000    0.16779    0.20516
 72 N    -0.00000    0.20739   -0.07030
 73 O    -0.00000    0.61511   -0.61134

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    97.876    95.091   0.1% |
 Symmetrize density:                         2.785     2.785   0.0% |
Forces:                                   1398.395  1398.395   1.0% |
Hamiltonian:                                75.227     0.006   0.0% |
 Atomic:                                    14.887     0.060   0.0% |
  XC Correction:                            14.827    14.827   0.0% |
 Calculate atomic Hamiltonians:              2.179     2.179   0.0% |
 Communicate:                                8.862     8.862   0.0% |
 Hartree integrate/restrict:                 0.861     0.861   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                   17.668     0.621   0.0% |
  Communicate bwd 0:                         0.886     0.886   0.0% |
  Communicate bwd 1:                         2.560     2.560   0.0% |
  Communicate fwd 0:                         0.457     0.457   0.0% |
  Communicate fwd 1:                         2.897     2.897   0.0% |
  fft:                                       5.880     5.880   0.0% |
  fft2:                                      4.366     4.366   0.0% |
 XC 3D grid:                                30.652    30.652   0.0% |
 vbar:                                       0.111     0.111   0.0% |
LCAO initialization:                        42.219     0.650   0.0% |
 LCAO eigensolver:                          11.842     0.002   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                11.337    11.337   0.0% |
  Orbital Layouts:                           0.449     0.449   0.0% |
  Potential matrix:                          0.022     0.022   0.0% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              27.566    27.566   0.0% |
 Set positions (LCAO WFS):                   2.161     1.465   0.0% |
  Basic WFS set positions:                   0.009     0.009   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     0.002     0.002   0.0% |
  ST tci:                                    0.429     0.429   0.0% |
  mktci:                                     0.255     0.255   0.0% |
Redistribute:                                0.029     0.029   0.0% |
SCF-cycle:                               126438.709  5721.156   4.0% |-|
 Davidson:                               118194.605 21478.788  15.1% |-----|
  Apply hamiltonian:                     17762.528 17762.528  12.5% |----|
  Subspace diag:                         18047.776     0.138   0.0% |
   calc_h_matrix:                         7713.636  5112.803   3.6% ||
    Apply hamiltonian:                    2600.833  2600.833   1.8% ||
   diagonalize:                            253.606   253.606   0.2% |
   rotate_psi:                           10080.397 10080.397   7.1% |--|
  calc. matrices:                        39844.709 34799.597  24.5% |---------|
   Apply hamiltonian:                     5045.112  5045.112   3.6% ||
  diagonalize:                            1103.884  1103.884   0.8% |
  rotate_psi:                            19956.920 19956.920  14.0% |-----|
 Density:                                  358.653     0.031   0.0% |
  Atomic density matrices:                  10.873    10.873   0.0% |
  Mix:                                      28.495    28.495   0.0% |
  Multipole moments:                         1.193     1.193   0.0% |
  Pseudo density:                          318.062   261.755   0.2% |
   Symmetrize density:                      56.306    56.306   0.0% |
 Hamiltonian:                             1591.111     0.136   0.0% |
  Atomic:                                  316.171     1.272   0.0% |
   XC Correction:                          314.899   314.899   0.2% |
  Calculate atomic Hamiltonians:            45.357    45.357   0.0% |
  Communicate:                             167.789   167.789   0.1% |
  Hartree integrate/restrict:               18.664    18.664   0.0% |
  Poisson:                                 377.769    13.540   0.0% |
   Communicate bwd 0:                       19.238    19.238   0.0% |
   Communicate bwd 1:                       54.649    54.649   0.0% |
   Communicate fwd 0:                        9.927     9.927   0.0% |
   Communicate fwd 1:                       61.671    61.671   0.0% |
   fft:                                    126.887   126.887   0.1% |
   fft2:                                    91.857    91.857   0.1% |
  XC 3D grid:                              662.969   662.969   0.5% |
  vbar:                                      2.255     2.255   0.0% |
 Orthonormalize:                           573.184     0.009   0.0% |
  calc_s_matrix:                            83.774    83.774   0.1% |
  inverse-cholesky:                        255.332   255.332   0.2% |
  projections:                               0.002     0.002   0.0% |
  rotate_psi_s:                            234.068   234.068   0.2% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                   14061.083 14061.083   9.9% |---|
-------------------------------------------------------------------
Total:                                             142113.540 100.0%

Date: Fri Nov 12 06:52:33 2021
