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

User:   hao@node048.cluster
Date:   Thu May 13 14:50:02 2021
Arch:   x86_64
Pid:    14458
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for Mo as LCAO basis

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

  Using partial waves for N as LCAO basis

Reference energy: -2746472.961551

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 2

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 151.45 MiB
  Calculator: 1182.99 MiB
    Density: 82.61 MiB
      Arrays: 17.70 MiB
      Localized functions: 58.17 MiB
      Mixer: 6.74 MiB
    Hamiltonian: 15.35 MiB
      Arrays: 11.57 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.78 MiB
    Wavefunctions: 1085.03 MiB
      Arrays psit_nG: 522.89 MiB
      Eigensolver: 552.61 MiB
      Projections: 1.62 MiB
      Projectors: 7.91 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O                      
                 N                 
          O         Mo             
           Mo   ON Mo  O           
        O   O       O              
         Mo   O      O             
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
        O  Mo   OO Mo  O           
         Mo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.443267   24.762933    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.047066   25.742119    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.757984   26.691431    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:53:23  +0.94   +inf  -765.084051    2      1      
iter:   2  14:55:46  +0.15  -0.94  -733.400345    3      1      
iter:   3  14:58:10  +0.26  -0.97  -1034.845447    38     1      
iter:   4  15:00:32  -0.10  -0.80  -679.505722    36     1      
iter:   5  15:02:52  +0.28  -1.12  -658.447553    35     1      
iter:   6  15:05:14  -0.38  -1.24  -641.034799    28     1      
iter:   7  15:07:37  -0.81  -1.35  -636.702854    4      1      
iter:   8  15:10:00  -0.48  -1.39  -642.332216    36     1      
iter:   9  15:12:22  -1.21  -1.35  -638.515710    35     1      
iter:  10  15:14:44  -0.83  -1.41  -633.672664    35     1      
iter:  11  15:17:06  -1.14  -1.50  -633.795476    3      1      
iter:  12  15:19:28  -1.23  -1.52  -635.191183    3      1      
iter:  13  15:21:50  -1.36  -1.61  -633.872847    3      1      
iter:  14  15:24:12  -1.61  -1.75  -634.142454    4      1      
iter:  15  15:26:33  -1.56  -1.70  -632.668753    3      1      
iter:  16  15:28:55  -1.91  -1.96  -633.145308    3      1      
iter:  17  15:31:18  -2.08  -1.95  -637.032614    3      1      
iter:  18  15:33:40  -2.04  -1.71  -632.633225    37     1      
iter:  19  15:36:03  -2.03  -2.30  -632.814670    3      1      
iter:  20  15:38:24  -2.38  -2.12  -632.437286    4      1      
iter:  21  15:40:44  -2.51  -2.50  -632.450136    3      1      
iter:  22  15:43:05  -2.95  -2.49  -632.485587    3      1      
iter:  23  15:45:27  -2.92  -2.45  -632.410831    3      1      
iter:  24  15:47:48  -3.04  -2.64  -632.397476    3      1      
iter:  25  15:50:10  -3.26  -2.74  -632.378897    3      1      
iter:  26  15:52:32  -3.48  -2.83  -632.407619    3      1      
iter:  27  15:54:54  -3.67  -2.76  -632.376873    3      1      
iter:  28  15:57:16  -3.71  -2.95  -632.377300    3      1      
iter:  29  15:59:38  -3.97  -3.02  -632.386080    3      1      
iter:  30  16:02:00  -4.14  -3.09  -632.382635    3      1      
iter:  31  16:04:23  -4.34  -3.25  -632.380071    3      1      
iter:  32  16:06:44  -4.53  -3.32  -632.380586    2      1      
iter:  33  16:09:05  -4.60  -3.66  -632.381033    2      1      
iter:  34  16:11:26  -4.79  -3.74  -632.380564    2      1      
iter:  35  16:13:49  -4.95  -3.69  -632.381157    2      1      
iter:  36  16:16:11  -5.21  -3.94  -632.381002    2      1      
iter:  37  16:18:34  -5.39  -4.01  -632.381532    2      1      
iter:  38  16:20:57  -5.56  -3.97  -632.381206    2      1      
iter:  39  16:23:19  -5.71  -4.15  -632.381460    2      1      
iter:  40  16:25:40  -5.83  -4.16  -632.380918    2      1      
iter:  41  16:28:01  -5.99  -3.84  -632.381077    2      1      
iter:  42  16:30:22  -6.08  -4.37  -632.381361    2      1      
iter:  43  16:32:43  -6.39  -4.40  -632.381201    2      1      
iter:  44  16:35:02  -6.60  -4.62  -632.381128    2      1      
iter:  45  16:37:21  -6.79  -4.63  -632.381264    2      1      
iter:  46  16:39:40  -6.92  -4.80  -632.381285    2      1      
iter:  47  16:41:58  -7.02  -5.01  -632.381262    2      1      
iter:  48  16:44:17  -7.25  -5.05  -632.381299    2      1      
iter:  49  16:46:36  -7.46  -5.06  -632.381303    1      1      

Converged after 49 iterations.

Dipole moment: (-59.243777, -42.869004, 0.311780) |e|*Ang

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

Kinetic:       +212.378176
Potential:     -418.258334
External:        +0.000000
XC:            -438.731441
Entropy (-ST):   -1.447278
Local:          +12.953936
--------------------------
Free energy:   -633.104942
Extrapolated:  -632.381303

Fermi level: -4.55832

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.46263    0.06167
  0   319     -4.44831    0.05549
  0   320     -4.43006    0.04825
  0   321     -4.37297    0.03010

  1   318     -4.68637    0.34779
  1   319     -4.66124    0.32744
  1   320     -4.64914    0.31673
  1   321     -4.57807    0.24409



Forces in eV/Ang:
  0 O    -0.00000    0.00772    0.75446
  1 Mo    0.00000   -0.01175   -3.03682
  2 Mo    0.00000   -0.00255    2.35109
  3 O     2.47666    0.00084   -0.42483
  4 O    -2.47666    0.00084   -0.42483
  5 O     0.00000   -0.01855    2.32971
  6 O    -0.00000    0.00115   -3.01715
  7 Mo    0.00000   -0.17474   -0.17072
  8 Mo   -0.00000    0.07731   -0.22712
  9 O     2.61457    0.01965   -0.23740
 10 O    -2.61457    0.01965   -0.23740
 11 O     0.00000   -0.03840    2.20459
 12 O    -0.00000    0.10592    0.10807
 13 Mo    0.00000   -0.05974    0.03320
 14 Mo   -0.00000    0.04685   -0.03668
 15 O     0.00194    0.00126   -0.00066
 16 O    -0.00194    0.00126   -0.00066
 17 O    -0.00000    0.04852    0.02005
 18 O    -0.00000    0.01749    0.03759
 19 Mo    0.00000   -0.02709    0.07705
 20 Mo    0.00000   -0.07158   -0.08681
 21 O    -0.07843    0.05415    0.00935
 22 O     0.07843    0.05415    0.00935
 23 O     0.00000   -0.16728    0.25016
 24 O     0.00000   -0.00183    0.75437
 25 Mo    0.00000   -0.02075   -3.07680
 26 Mo    0.00000   -0.00215    2.36063
 27 O     2.48222   -0.00036   -0.42571
 28 O    -2.48222   -0.00036   -0.42571
 29 O    -0.00000    0.01087    2.33927
 30 O     0.00000   -0.01535   -3.00029
 31 Mo   -0.00000    0.25642   -0.08197
 32 Mo    0.00000   -0.01168   -0.04539
 33 O     2.61387   -0.02740   -0.25814
 34 O    -2.61387   -0.02740   -0.25814
 35 O    -0.00000    0.03003    2.20148
 36 O     0.00000   -0.00885    0.20012
 37 Mo    0.00000   -0.36489    0.02567
 38 Mo    0.00000   -0.00237    0.01639
 39 O     0.01885   -0.00979    0.02196
 40 O    -0.01885   -0.00979    0.02196
 41 O     0.00000   -0.03290    0.30554
 42 O     0.00000   -0.00163   -0.04792
 43 Mo   -0.00000    0.07976   -0.54006
 44 Mo    0.00000   -0.01721   -3.64051
 45 O     0.04963    0.24285    0.68538
 46 O    -0.04963    0.24285    0.68538
 47 O     0.00000   -0.12793    0.26712
 48 O     0.00000   -0.00472    0.74794
 49 Mo   -0.00000    0.02436   -3.06655
 50 Mo   -0.00000    0.00490    2.34333
 51 O     2.47626   -0.00054   -0.42717
 52 O    -2.47626   -0.00054   -0.42717
 53 O    -0.00000    0.01748    2.32521
 54 O    -0.00000    0.00638   -2.99301
 55 Mo    0.00000   -0.03679    0.12894
 56 Mo    0.00000   -0.04850   -0.09027
 57 O     2.60755    0.02284   -0.27006
 58 O    -2.60755    0.02284   -0.27006
 59 O     0.00000   -0.06739    2.43369
 60 O     0.00000   -0.09232    0.10166
 61 Mo   -0.00000    0.41602    0.10650
 62 Mo    0.00000   -0.03209   -0.00955
 63 O     0.00569    0.00948    0.02690
 64 O    -0.00569    0.00948    0.02690
 65 O     0.00000   -0.00960   -0.22345
 66 O    -0.00000    0.01457    0.01693
 67 Mo    0.00000   -0.07478   -0.65993
 68 Mo   -0.00000    0.07198    0.26268
 69 O     0.03721   -0.24058    0.80741
 70 O    -0.03721   -0.24058    0.80741
 71 O    -0.00000    0.29262    0.20416
 72 N    -0.00000    0.26430    0.56620
 73 N     0.00000   -0.44248   -0.67761
 74 O    -0.00000    0.02704    0.37149

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.447350   24.770094    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.040906   25.731763    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.760916   26.693202    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:53:44  -2.73   +inf  -632.683003    4      1      
iter:   2  16:56:04  -2.05  -2.34  -643.005640    3      1      
iter:   3  16:58:26  -2.51  -1.60  -632.427567    3      1      
iter:   4  17:00:48  -3.33  -2.70  -632.463899    3      1      
iter:   5  17:03:11  -3.51  -2.65  -632.394364    3      1      
iter:   6  17:05:35  -3.53  -2.98  -632.387975    3      1      
iter:   7  17:07:57  -3.88  -3.03  -632.377790    3      1      
iter:   8  17:10:18  -3.76  -3.07  -632.374994    3      1      
iter:   9  17:12:41  -4.26  -3.25  -632.371099    2      1      
iter:  10  17:15:04  -4.31  -3.56  -632.371749    2      1      
iter:  11  17:17:26  -4.46  -3.47  -632.373532    3      1      
iter:  12  17:19:48  -4.51  -3.22  -632.370035    3      1      
iter:  13  17:22:09  -4.71  -3.59  -632.367624    3      1      
iter:  14  17:24:30  -5.17  -3.51  -632.368679    2      1      
iter:  15  17:26:50  -5.17  -3.91  -632.368705    3      1      
iter:  16  17:29:10  -5.23  -3.91  -632.367776    3      1      
iter:  17  17:31:30  -5.76  -3.89  -632.367826    2      1      
iter:  18  17:33:48  -6.22  -4.13  -632.368372    2      1      
iter:  19  17:36:06  -6.63  -4.48  -632.368108    2      1      
iter:  20  17:38:26  -6.54  -4.47  -632.368140    2      1      
iter:  21  17:40:47  -6.88  -4.61  -632.368284    2      1      
iter:  22  17:43:08  -7.02  -4.79  -632.368235    2      1      
iter:  23  17:45:33  -7.16  -4.73  -632.368196    2      1      
iter:  24  17:47:52  -7.45  -4.97  -632.368309    2      1      

Converged after 24 iterations.

Dipole moment: (-59.243838, -42.880942, 0.284090) |e|*Ang

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

Kinetic:       +213.739542
Potential:     -419.365548
External:        +0.000000
XC:            -438.974969
Entropy (-ST):   -1.446091
Local:          +12.955711
--------------------------
Free energy:   -633.091355
Extrapolated:  -632.368309

Fermi level: -4.58487

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.48952    0.06182
  0   319     -4.47470    0.05542
  0   320     -4.45639    0.04816
  0   321     -4.39945    0.03008

  1   318     -4.71319    0.34799
  1   319     -4.68768    0.32735
  1   320     -4.67566    0.31669
  1   321     -4.60438    0.24383



Forces in eV/Ang:
  0 O    -0.00000    0.00772    0.75684
  1 Mo    0.00000   -0.01173   -3.03870
  2 Mo    0.00000   -0.00255    2.35165
  3 O     2.47547    0.00083   -0.42527
  4 O    -2.47547    0.00083   -0.42527
  5 O     0.00000   -0.01843    2.32896
  6 O    -0.00000    0.00117   -3.01712
  7 Mo    0.00000   -0.17477   -0.17114
  8 Mo   -0.00000    0.07721   -0.22748
  9 O     2.61413    0.01965   -0.23751
 10 O    -2.61413    0.01965   -0.23751
 11 O     0.00000   -0.03841    2.20422
 12 O    -0.00000    0.10565    0.10756
 13 Mo    0.00000   -0.05850    0.03300
 14 Mo   -0.00000    0.04672   -0.03753
 15 O     0.00185    0.00133   -0.00056
 16 O    -0.00185    0.00133   -0.00056
 17 O    -0.00000    0.04583    0.03291
 18 O    -0.00000    0.01737    0.03770
 19 Mo    0.00000   -0.02867    0.07071
 20 Mo    0.00000   -0.07238   -0.12544
 21 O    -0.07647    0.05798    0.01352
 22 O     0.07647    0.05798    0.01352
 23 O     0.00000   -0.16840    0.25850
 24 O     0.00000   -0.00182    0.75678
 25 Mo    0.00000   -0.02087   -3.07863
 26 Mo    0.00000   -0.00217    2.36126
 27 O     2.48103   -0.00037   -0.42616
 28 O    -2.48103   -0.00037   -0.42616
 29 O    -0.00000    0.01085    2.33854
 30 O     0.00000   -0.01527   -3.00038
 31 Mo   -0.00000    0.25640   -0.08238
 32 Mo    0.00000   -0.01157   -0.04572
 33 O     2.61340   -0.02741   -0.25823
 34 O    -2.61340   -0.02741   -0.25823
 35 O    -0.00000    0.03006    2.20076
 36 O     0.00000   -0.00859    0.20018
 37 Mo    0.00000   -0.36530    0.02355
 38 Mo    0.00000   -0.00276    0.01620
 39 O     0.01876   -0.00982    0.02217
 40 O    -0.01876   -0.00982    0.02217
 41 O     0.00000   -0.03748    0.30732
 42 O     0.00000   -0.00230   -0.04904
 43 Mo   -0.00000    0.08248   -0.54442
 44 Mo    0.00000    0.00219   -3.65483
 45 O     0.05349    0.23569    0.69146
 46 O    -0.05349    0.23569    0.69146
 47 O     0.00000   -0.12636    0.26338
 48 O     0.00000   -0.00474    0.75030
 49 Mo   -0.00000    0.02442   -3.06845
 50 Mo   -0.00000    0.00492    2.34396
 51 O     2.47507   -0.00053   -0.42761
 52 O    -2.47507   -0.00053   -0.42761
 53 O    -0.00000    0.01744    2.32451
 54 O    -0.00000    0.00632   -2.99307
 55 Mo    0.00000   -0.03678    0.12860
 56 Mo    0.00000   -0.04851   -0.09060
 57 O     2.60715    0.02283   -0.27017
 58 O    -2.60715    0.02283   -0.27017
 59 O     0.00000   -0.06738    2.43300
 60 O     0.00000   -0.09285    0.10150
 61 Mo   -0.00000    0.41549    0.10670
 62 Mo    0.00000   -0.03168   -0.00989
 63 O     0.00587    0.00936    0.02669
 64 O    -0.00587    0.00936    0.02669
 65 O     0.00000   -0.00626   -0.22423
 66 O    -0.00000    0.01529    0.01673
 67 Mo    0.00000   -0.07769   -0.65638
 68 Mo   -0.00000    0.06623    0.25998
 69 O     0.03821   -0.23966    0.80751
 70 O    -0.03821   -0.23966    0.80751
 71 O    -0.00000    0.29394    0.20413
 72 N     0.00000   -0.87052   -1.31076
 73 N    -0.00000    1.30057    1.93195
 74 O     0.00000   -0.58969   -0.47368

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.443744   24.764867    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.046254   25.739606    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.758362   26.691388    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:57:51  -2.95   +inf  -632.441624    3      1      
iter:   2  18:00:15  -3.14  -2.81  -632.994126    4      1      
iter:   3  18:02:36  -3.42  -2.20  -632.485408    3      1      
iter:   4  18:04:57  -3.61  -2.63  -632.403285    3      1      
iter:   5  18:07:18  -3.58  -2.90  -632.389514    3      1      
iter:   6  18:09:40  -3.92  -3.00  -632.390496    3      1      
iter:   7  18:12:03  -4.22  -3.24  -632.386200    3      1      
iter:   8  18:14:24  -4.69  -3.52  -632.384938    2      1      
iter:   9  18:16:47  -4.70  -3.34  -632.385712    3      1      
iter:  10  18:19:09  -4.52  -3.49  -632.384448    3      1      
iter:  11  18:21:32  -4.68  -3.48  -632.383788    3      1      
iter:  12  18:23:54  -5.05  -4.07  -632.383847    2      1      
iter:  13  18:26:17  -5.20  -4.10  -632.385239    3      1      
iter:  14  18:28:39  -5.36  -3.63  -632.383052    3      1      
iter:  15  18:31:04  -5.48  -3.42  -632.383166    2      1      
iter:  16  18:33:25  -5.79  -4.01  -632.383116    2      1      
iter:  17  18:35:48  -6.10  -4.29  -632.383665    2      1      
iter:  18  18:38:09  -6.57  -4.28  -632.383209    2      1      
iter:  19  18:40:23  -6.65  -4.39  -632.383404    2      1      
iter:  20  18:42:30  -7.07  -4.78  -632.383465    2      1      
iter:  21  18:44:36  -7.40  -4.87  -632.383403    2      1      

Converged after 21 iterations.

Dipole moment: (-59.243785, -42.872540, 0.307060) |e|*Ang

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

Kinetic:       +212.650087
Potential:     -418.478504
External:        +0.000000
XC:            -438.791285
Entropy (-ST):   -1.447136
Local:          +12.959866
--------------------------
Free energy:   -633.106971
Extrapolated:  -632.383403

Fermi level: -4.56249

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.46675    0.06164
  0   319     -4.45256    0.05553
  0   320     -4.43452    0.04836
  0   321     -4.37720    0.03012

  1   318     -4.69040    0.34769
  1   319     -4.66551    0.32754
  1   320     -4.65332    0.31674
  1   321     -4.58243    0.24431



Forces in eV/Ang:
  0 O    -0.00000    0.00771    0.75475
  1 Mo    0.00000   -0.01175   -3.03735
  2 Mo    0.00000   -0.00256    2.35194
  3 O     2.47643    0.00084   -0.42518
  4 O    -2.47643    0.00084   -0.42518
  5 O     0.00000   -0.01852    2.32965
  6 O    -0.00000    0.00116   -3.01659
  7 Mo    0.00000   -0.17471   -0.17058
  8 Mo   -0.00000    0.07730   -0.22674
  9 O     2.61434    0.01967   -0.23723
 10 O    -2.61434    0.01967   -0.23723
 11 O     0.00000   -0.03842    2.20464
 12 O    -0.00000    0.10585    0.10815
 13 Mo    0.00000   -0.05916    0.03365
 14 Mo   -0.00000    0.04677   -0.03649
 15 O     0.00182    0.00135   -0.00048
 16 O    -0.00182    0.00135   -0.00048
 17 O    -0.00000    0.04742    0.02252
 18 O    -0.00000    0.01735    0.03768
 19 Mo    0.00000   -0.02724    0.07626
 20 Mo    0.00000   -0.07228   -0.09218
 21 O    -0.07854    0.05490    0.01147
 22 O     0.07854    0.05490    0.01147
 23 O     0.00000   -0.16750    0.25216
 24 O     0.00000   -0.00182    0.75465
 25 Mo    0.00000   -0.02077   -3.07733
 26 Mo    0.00000   -0.00214    2.36151
 27 O     2.48199   -0.00036   -0.42606
 28 O    -2.48199   -0.00036   -0.42606
 29 O    -0.00000    0.01085    2.33919
 30 O     0.00000   -0.01534   -2.99973
 31 Mo   -0.00000    0.25641   -0.08179
 32 Mo    0.00000   -0.01166   -0.04503
 33 O     2.61364   -0.02742   -0.25795
 34 O    -2.61364   -0.02742   -0.25795
 35 O    -0.00000    0.03004    2.20122
 36 O     0.00000   -0.00868    0.20029
 37 Mo    0.00000   -0.36446    0.02596
 38 Mo    0.00000   -0.00215    0.01733
 39 O     0.01895   -0.00994    0.02198
 40 O    -0.01895   -0.00994    0.02198
 41 O     0.00000   -0.03379    0.30969
 42 O     0.00000   -0.00140   -0.04883
 43 Mo   -0.00000    0.07982   -0.54037
 44 Mo    0.00000   -0.01517   -3.62939
 45 O     0.04997    0.24189    0.68679
 46 O    -0.04997    0.24189    0.68679
 47 O     0.00000   -0.12653    0.26683
 48 O     0.00000   -0.00473    0.74821
 49 Mo   -0.00000    0.02437   -3.06709
 50 Mo   -0.00000    0.00491    2.34418
 51 O     2.47603   -0.00054   -0.42751
 52 O    -2.47603   -0.00054   -0.42751
 53 O    -0.00000    0.01749    2.32515
 54 O    -0.00000    0.00636   -2.99244
 55 Mo    0.00000   -0.03682    0.12916
 56 Mo    0.00000   -0.04852   -0.08997
 57 O     2.60736    0.02283   -0.26989
 58 O    -2.60736    0.02283   -0.26989
 59 O     0.00000   -0.06741    2.43335
 60 O     0.00000   -0.09264    0.10180
 61 Mo   -0.00000    0.41559    0.10749
 62 Mo    0.00000   -0.03224   -0.00871
 63 O     0.00605    0.00953    0.02693
 64 O    -0.00605    0.00953    0.02693
 65 O     0.00000   -0.00914   -0.22344
 66 O    -0.00000    0.01452    0.01674
 67 Mo    0.00000   -0.07480   -0.65729
 68 Mo   -0.00000    0.07198    0.26418
 69 O     0.03667   -0.24119    0.80819
 70 O    -0.03667   -0.24119    0.80819
 71 O    -0.00000    0.29151    0.20382
 72 N    -0.00000    0.03880    0.18031
 73 N     0.00000   -0.08798   -0.13520
 74 O     0.00000   -0.09186    0.20517

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.444039   24.765937    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.045863   25.738228    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.758797   26.691173    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:50:03  -4.57   +inf  -632.389481    3      1      
iter:   2  18:52:25  -4.12  -3.33  -632.490335    2      1      
iter:   3  18:54:46  -4.34  -2.53  -632.384149    3      1      
iter:   4  18:57:08  -4.79  -3.67  -632.385588    3      1      
iter:   5  18:59:29  -5.28  -3.72  -632.383291    3      1      
iter:   6  19:01:50  -5.12  -3.87  -632.383860    3      1      
iter:   7  19:04:13  -5.75  -4.00  -632.383618    2      1      
iter:   8  19:06:34  -6.10  -4.51  -632.383474    2      1      
iter:   9  19:08:55  -6.07  -4.61  -632.383375    2      1      
iter:  10  19:11:17  -6.39  -4.72  -632.383779    2      1      
iter:  11  19:13:39  -6.75  -4.29  -632.383378    2      1      
iter:  12  19:16:02  -6.92  -4.75  -632.383357    2      1      
iter:  13  19:18:24  -7.01  -4.58  -632.383447    2      1      
iter:  14  19:20:47  -7.25  -4.62  -632.383527    2      1      
iter:  15  19:23:07  -7.35  -4.82  -632.383370    2      1      
iter:  16  19:25:28  -7.48  -4.72  -632.383431    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243785, -42.874013, 0.305040) |e|*Ang

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

Kinetic:       +212.847385
Potential:     -418.632802
External:        +0.000000
XC:            -438.829867
Entropy (-ST):   -1.447051
Local:          +12.955379
--------------------------
Free energy:   -633.106956
Extrapolated:  -632.383431

Fermi level: -4.56450

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.46880    0.06166
  0   319     -4.45456    0.05552
  0   320     -4.43652    0.04835
  0   321     -4.37921    0.03012

  1   318     -4.69240    0.34768
  1   319     -4.66755    0.32756
  1   320     -4.65534    0.31674
  1   321     -4.58445    0.24431



Forces in eV/Ang:
  0 O    -0.00000    0.00771    0.75462
  1 Mo    0.00000   -0.01175   -3.03756
  2 Mo    0.00000   -0.00256    2.35167
  3 O     2.47634    0.00084   -0.42520
  4 O    -2.47634    0.00084   -0.42520
  5 O     0.00000   -0.01852    2.32979
  6 O    -0.00000    0.00115   -3.01660
  7 Mo    0.00000   -0.17474   -0.17023
  8 Mo   -0.00000    0.07728   -0.22645
  9 O     2.61446    0.01966   -0.23712
 10 O    -2.61446    0.01966   -0.23712
 11 O     0.00000   -0.03843    2.20458
 12 O    -0.00000    0.10580    0.10821
 13 Mo    0.00000   -0.05899    0.03358
 14 Mo   -0.00000    0.04677   -0.03660
 15 O     0.00190    0.00132   -0.00038
 16 O    -0.00190    0.00132   -0.00038
 17 O    -0.00000    0.04711    0.02467
 18 O    -0.00000    0.01747    0.03770
 19 Mo    0.00000   -0.02681    0.07643
 20 Mo    0.00000   -0.07311   -0.09787
 21 O    -0.07831    0.05567    0.01313
 22 O     0.07831    0.05567    0.01313
 23 O     0.00000   -0.16749    0.25380
 24 O     0.00000   -0.00182    0.75452
 25 Mo    0.00000   -0.02077   -3.07753
 26 Mo    0.00000   -0.00214    2.36126
 27 O     2.48190   -0.00037   -0.42609
 28 O    -2.48190   -0.00037   -0.42609
 29 O    -0.00000    0.01085    2.33934
 30 O     0.00000   -0.01534   -2.99978
 31 Mo   -0.00000    0.25644   -0.08146
 32 Mo    0.00000   -0.01166   -0.04477
 33 O     2.61373   -0.02739   -0.25785
 34 O    -2.61373   -0.02739   -0.25785
 35 O    -0.00000    0.03004    2.20121
 36 O     0.00000   -0.00871    0.20019
 37 Mo    0.00000   -0.36461    0.02564
 38 Mo    0.00000   -0.00224    0.01718
 39 O     0.01897   -0.00994    0.02216
 40 O    -0.01897   -0.00994    0.02216
 41 O     0.00000   -0.03445    0.30920
 42 O     0.00000   -0.00159   -0.04856
 43 Mo   -0.00000    0.07965   -0.53991
 44 Mo    0.00000   -0.00876   -3.63358
 45 O     0.04921    0.24070    0.68958
 46 O    -0.04921    0.24070    0.68958
 47 O     0.00000   -0.12685    0.26676
 48 O     0.00000   -0.00472    0.74807
 49 Mo   -0.00000    0.02437   -3.06730
 50 Mo   -0.00000    0.00490    2.34394
 51 O     2.47594   -0.00054   -0.42754
 52 O    -2.47594   -0.00054   -0.42754
 53 O    -0.00000    0.01749    2.32531
 54 O    -0.00000    0.00637   -2.99249
 55 Mo    0.00000   -0.03683    0.12951
 56 Mo    0.00000   -0.04851   -0.08962
 57 O     2.60742    0.02282   -0.26979
 58 O    -2.60742    0.02282   -0.26979
 59 O     0.00000   -0.06739    2.43341
 60 O     0.00000   -0.09259    0.10178
 61 Mo   -0.00000    0.41559    0.10755
 62 Mo    0.00000   -0.03214   -0.00884
 63 O     0.00595    0.00953    0.02694
 64 O    -0.00595    0.00953    0.02694
 65 O     0.00000   -0.00866   -0.22372
 66 O    -0.00000    0.01452    0.01669
 67 Mo    0.00000   -0.07517   -0.65697
 68 Mo   -0.00000    0.07081    0.26308
 69 O     0.03665   -0.24097    0.80808
 70 O    -0.03665   -0.24097    0.80808
 71 O    -0.00000    0.29214    0.20460
 72 N     0.00000   -0.10302   -0.05988
 73 N    -0.00000    0.09838    0.13759
 74 O     0.00000   -0.15288    0.11930

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.443547   24.765656    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.046420   25.738394    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.758746   26.690758    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:48:33  -4.81   +inf  -632.409277    3      1      
iter:   2  19:50:55  -3.25  -2.92  -633.356578    3      1      
iter:   3  19:53:18  -3.52  -2.09  -632.398906    3      1      
iter:   4  19:55:39  -4.27  -3.12  -632.384600    3      1      
iter:   5  19:58:01  -4.85  -3.99  -632.383783    3      1      
iter:   6  20:00:23  -4.94  -3.81  -632.383573    2      1      
iter:   7  20:02:46  -5.40  -4.35  -632.383681    2      1      
iter:   8  20:05:11  -5.67  -4.54  -632.383411    2      1      
iter:   9  20:07:34  -5.99  -4.59  -632.383512    2      1      
iter:  10  20:09:59  -6.16  -4.77  -632.383455    2      1      
iter:  11  20:12:21  -6.60  -4.71  -632.383406    2      1      
iter:  12  20:14:44  -6.69  -4.56  -632.383429    2      1      
iter:  13  20:17:06  -6.88  -4.85  -632.383481    2      1      
iter:  14  20:19:30  -7.18  -5.13  -632.383402    2      1      
iter:  15  20:21:53  -7.38  -5.06  -632.383452    2      1      
iter:  16  20:24:18  -7.62  -5.36  -632.383434    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243797, -42.873693, 0.306948) |e|*Ang

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

Kinetic:       +212.807775
Potential:     -418.601983
External:        +0.000000
XC:            -438.822537
Entropy (-ST):   -1.447088
Local:          +12.956855
--------------------------
Free energy:   -633.106978
Extrapolated:  -632.383434

Fermi level: -4.56277

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.46706    0.06166
  0   319     -4.45276    0.05550
  0   320     -4.43464    0.04829
  0   321     -4.37744    0.03011

  1   318     -4.69078    0.34776
  1   319     -4.66567    0.32743
  1   320     -4.65357    0.31671
  1   321     -4.58257    0.24415



Forces in eV/Ang:
  0 O    -0.00000    0.00772    0.75468
  1 Mo    0.00000   -0.01176   -3.03725
  2 Mo    0.00000   -0.00256    2.35192
  3 O     2.47623    0.00083   -0.42515
  4 O    -2.47623    0.00083   -0.42515
  5 O     0.00000   -0.01851    2.32977
  6 O    -0.00000    0.00116   -3.01645
  7 Mo    0.00000   -0.17474   -0.17025
  8 Mo   -0.00000    0.07730   -0.22666
  9 O     2.61419    0.01967   -0.23728
 10 O    -2.61419    0.01967   -0.23728
 11 O     0.00000   -0.03841    2.20438
 12 O    -0.00000    0.10579    0.10805
 13 Mo    0.00000   -0.05899    0.03341
 14 Mo   -0.00000    0.04678   -0.03674
 15 O     0.00188    0.00135   -0.00037
 16 O    -0.00188    0.00135   -0.00037
 17 O    -0.00000    0.04721    0.02434
 18 O    -0.00000    0.01754    0.03780
 19 Mo    0.00000   -0.02693    0.07557
 20 Mo    0.00000   -0.07186   -0.10007
 21 O    -0.07790    0.05560    0.01131
 22 O     0.07790    0.05560    0.01131
 23 O     0.00000   -0.16760    0.25372
 24 O     0.00000   -0.00182    0.75457
 25 Mo    0.00000   -0.02075   -3.07723
 26 Mo    0.00000   -0.00215    2.36149
 27 O     2.48180   -0.00036   -0.42604
 28 O    -2.48180   -0.00036   -0.42604
 29 O    -0.00000    0.01084    2.33927
 30 O     0.00000   -0.01533   -2.99959
 31 Mo   -0.00000    0.25646   -0.08144
 32 Mo    0.00000   -0.01167   -0.04494
 33 O     2.61347   -0.02740   -0.25798
 34 O    -2.61347   -0.02740   -0.25798
 35 O    -0.00000    0.03006    2.20099
 36 O     0.00000   -0.00872    0.20012
 37 Mo    0.00000   -0.36472    0.02544
 38 Mo    0.00000   -0.00217    0.01691
 39 O     0.01896   -0.00993    0.02221
 40 O    -0.01896   -0.00993    0.02221
 41 O     0.00000   -0.03436    0.30492
 42 O     0.00000   -0.00150   -0.04833
 43 Mo   -0.00000    0.08014   -0.54094
 44 Mo    0.00000   -0.01070   -3.64323
 45 O     0.04933    0.24065    0.68862
 46 O    -0.04933    0.24065    0.68862
 47 O     0.00000   -0.12707    0.26663
 48 O     0.00000   -0.00473    0.74813
 49 Mo   -0.00000    0.02437   -3.06699
 50 Mo   -0.00000    0.00491    2.34416
 51 O     2.47584   -0.00054   -0.42749
 52 O    -2.47584   -0.00054   -0.42749
 53 O    -0.00000    0.01748    2.32530
 54 O    -0.00000    0.00635   -2.99232
 55 Mo    0.00000   -0.03685    0.12956
 56 Mo    0.00000   -0.04852   -0.08980
 57 O     2.60717    0.02282   -0.26993
 58 O    -2.60717    0.02282   -0.26993
 59 O     0.00000   -0.06743    2.43312
 60 O     0.00000   -0.09252    0.10168
 61 Mo   -0.00000    0.41590    0.10719
 62 Mo    0.00000   -0.03223   -0.00918
 63 O     0.00597    0.00950    0.02698
 64 O    -0.00597    0.00950    0.02698
 65 O     0.00000   -0.00865   -0.22361
 66 O    -0.00000    0.01450    0.01676
 67 Mo    0.00000   -0.07559   -0.65863
 68 Mo   -0.00000    0.07046    0.26197
 69 O     0.03691   -0.24090    0.80825
 70 O    -0.03691   -0.24090    0.80825
 71 O    -0.00000    0.29228    0.20448
 72 N     0.00000   -0.03988    0.03890
 73 N    -0.00000    0.00565    0.00447
 74 O     0.00000   -0.11013    0.17575

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.442771   24.765333    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.047103   25.738060    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.759100   26.690256    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:44:49  -5.12   +inf  -632.383620    3      1      
iter:   2  20:47:10  -5.01  -3.82  -632.400233    3      1      
iter:   3  20:49:31  -5.19  -3.02  -632.382475    3      1      
iter:   4  20:51:52  -5.76  -3.77  -632.383685    2      1      
iter:   5  20:54:14  -5.98  -4.24  -632.383170    2      1      
iter:   6  20:56:34  -6.09  -4.66  -632.383343    2      1      
iter:   7  20:58:55  -6.46  -4.88  -632.383176    2      1      
iter:   8  21:01:16  -7.07  -4.45  -632.383287    2      1      
iter:   9  21:03:39  -7.28  -5.02  -632.383325    2      1      
iter:  10  21:06:00  -7.23  -5.02  -632.383279    2      1      
iter:  11  21:08:23  -7.43  -5.04  -632.383246    2      1      

Converged after 11 iterations.

Dipole moment: (-59.243791, -42.873608, 0.307698) |e|*Ang

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

Kinetic:       +212.737494
Potential:     -418.545559
External:        +0.000000
XC:            -438.808118
Entropy (-ST):   -1.447194
Local:          +12.956534
--------------------------
Free energy:   -633.106843
Extrapolated:  -632.383246

Fermi level: -4.56181

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.46599    0.06161
  0   319     -4.45188    0.05552
  0   320     -4.43387    0.04837
  0   321     -4.37652    0.03012

  1   318     -4.68971    0.34768
  1   319     -4.66476    0.32747
  1   320     -4.65261    0.31671
  1   321     -4.58180    0.24436



Forces in eV/Ang:
  0 O    -0.00000    0.00772    0.75460
  1 Mo    0.00000   -0.01177   -3.03667
  2 Mo    0.00000   -0.00256    2.35258
  3 O     2.47664    0.00083   -0.42489
  4 O    -2.47664    0.00083   -0.42489
  5 O     0.00000   -0.01852    2.32974
  6 O    -0.00000    0.00115   -3.01594
  7 Mo    0.00000   -0.17473   -0.17023
  8 Mo   -0.00000    0.07728   -0.22638
  9 O     2.61415    0.01966   -0.23716
 10 O    -2.61415    0.01966   -0.23716
 11 O     0.00000   -0.03844    2.20429
 12 O    -0.00000    0.10581    0.10797
 13 Mo    0.00000   -0.05877    0.03351
 14 Mo   -0.00000    0.04677   -0.03676
 15 O     0.00184    0.00130   -0.00057
 16 O    -0.00184    0.00130   -0.00057
 17 O    -0.00000    0.04727    0.02290
 18 O    -0.00000    0.01745    0.03764
 19 Mo    0.00000   -0.02704    0.07542
 20 Mo    0.00000   -0.07342   -0.09808
 21 O    -0.07796    0.05534    0.01122
 22 O     0.07796    0.05534    0.01122
 23 O     0.00000   -0.16747    0.25388
 24 O     0.00000   -0.00183    0.75449
 25 Mo    0.00000   -0.02074   -3.07664
 26 Mo    0.00000   -0.00214    2.36216
 27 O     2.48221   -0.00036   -0.42577
 28 O    -2.48221   -0.00036   -0.42577
 29 O    -0.00000    0.01085    2.33930
 30 O     0.00000   -0.01536   -2.99907
 31 Mo   -0.00000    0.25645   -0.08145
 32 Mo    0.00000   -0.01169   -0.04467
 33 O     2.61343   -0.02741   -0.25788
 34 O    -2.61343   -0.02741   -0.25788
 35 O    -0.00000    0.03004    2.20092
 36 O     0.00000   -0.00867    0.19995
 37 Mo    0.00000   -0.36466    0.02570
 38 Mo    0.00000   -0.00228    0.01702
 39 O     0.01889   -0.00990    0.02196
 40 O    -0.01889   -0.00990    0.02196
 41 O     0.00000   -0.03430    0.30755
 42 O     0.00000   -0.00165   -0.04868
 43 Mo   -0.00000    0.07993   -0.54126
 44 Mo    0.00000   -0.01162   -3.63764
 45 O     0.04874    0.24073    0.68904
 46 O    -0.04874    0.24073    0.68904
 47 O     0.00000   -0.12717    0.26678
 48 O     0.00000   -0.00471    0.74804
 49 Mo   -0.00000    0.02436   -3.06641
 50 Mo   -0.00000    0.00490    2.34484
 51 O     2.47625   -0.00054   -0.42723
 52 O    -2.47625   -0.00054   -0.42723
 53 O    -0.00000    0.01749    2.32527
 54 O    -0.00000    0.00639   -2.99180
 55 Mo    0.00000   -0.03683    0.12950
 56 Mo    0.00000   -0.04851   -0.08961
 57 O     2.60714    0.02284   -0.26981
 58 O    -2.60714    0.02284   -0.26981
 59 O     0.00000   -0.06741    2.43313
 60 O     0.00000   -0.09260    0.10161
 61 Mo   -0.00000    0.41586    0.10725
 62 Mo    0.00000   -0.03209   -0.00887
 63 O     0.00583    0.00954    0.02671
 64 O    -0.00583    0.00954    0.02671
 65 O     0.00000   -0.00887   -0.22326
 66 O    -0.00000    0.01453    0.01660
 67 Mo    0.00000   -0.07501   -0.65899
 68 Mo   -0.00000    0.07106    0.26209
 69 O     0.03686   -0.24092    0.80787
 70 O    -0.03686   -0.24092    0.80787
 71 O    -0.00000    0.29220    0.20452
 72 N     0.00000    0.00302    0.09096
 73 N     0.00000   -0.04009   -0.06628
 74 O     0.00000   -0.10082    0.17872

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.441744   24.765396    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.047825   25.736263    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.760037   26.689317    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:23:43  -4.55   +inf  -632.394383    3      1      
iter:   2  21:26:06  -3.79  -3.17  -632.628468    2      1      
iter:   3  21:28:28  -4.12  -2.37  -632.383168    3      1      
iter:   4  21:30:50  -4.62  -3.48  -632.383872    3      1      
iter:   5  21:33:11  -5.26  -4.10  -632.383126    2      1      
iter:   6  21:35:33  -5.51  -4.36  -632.383174    2      1      
iter:   7  21:37:55  -5.89  -4.41  -632.383183    2      1      
iter:   8  21:40:18  -6.23  -4.87  -632.383129    2      1      
iter:   9  21:42:40  -6.54  -5.01  -632.383031    2      1      
iter:  10  21:45:02  -6.51  -4.90  -632.383359    2      1      
iter:  11  21:47:25  -6.95  -4.45  -632.383132    2      1      
iter:  12  21:49:48  -7.43  -5.05  -632.383079    2      1      

Converged after 12 iterations.

Dipole moment: (-59.243768, -42.874281, 0.307135) |e|*Ang

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

Kinetic:       +212.774353
Potential:     -418.576940
External:        +0.000000
XC:            -438.811841
Entropy (-ST):   -1.447128
Local:          +12.954914
--------------------------
Free energy:   -633.106643
Extrapolated:  -632.383079

Fermi level: -4.56241

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.46667    0.06165
  0   319     -4.45254    0.05555
  0   320     -4.43446    0.04837
  0   321     -4.37716    0.03013

  1   318     -4.69035    0.34771
  1   319     -4.66552    0.32762
  1   320     -4.65328    0.31677
  1   321     -4.58238    0.24434



Forces in eV/Ang:
  0 O    -0.00000    0.00772    0.75457
  1 Mo    0.00000   -0.01179   -3.03749
  2 Mo    0.00000   -0.00256    2.35138
  3 O     2.47631    0.00084   -0.42528
  4 O    -2.47631    0.00084   -0.42528
  5 O     0.00000   -0.01851    2.32990
  6 O    -0.00000    0.00115   -3.01708
  7 Mo    0.00000   -0.17471   -0.17014
  8 Mo   -0.00000    0.07730   -0.22640
  9 O     2.61457    0.01964   -0.23698
 10 O    -2.61457    0.01964   -0.23698
 11 O     0.00000   -0.03845    2.20475
 12 O    -0.00000    0.10576    0.10836
 13 Mo    0.00000   -0.05842    0.03445
 14 Mo   -0.00000    0.04675   -0.03651
 15 O     0.00200    0.00131   -0.00014
 16 O    -0.00200    0.00131   -0.00014
 17 O    -0.00000    0.04767    0.02252
 18 O    -0.00000    0.01755    0.03840
 19 Mo    0.00000   -0.02677    0.07603
 20 Mo    0.00000   -0.07671   -0.10173
 21 O    -0.07786    0.05516    0.01184
 22 O     0.07786    0.05516    0.01184
 23 O     0.00000   -0.16758    0.25319
 24 O     0.00000   -0.00183    0.75447
 25 Mo    0.00000   -0.02074   -3.07749
 26 Mo    0.00000   -0.00214    2.36096
 27 O     2.48188   -0.00036   -0.42615
 28 O    -2.48188   -0.00036   -0.42615
 29 O    -0.00000    0.01085    2.33939
 30 O     0.00000   -0.01532   -3.00022
 31 Mo   -0.00000    0.25643   -0.08133
 32 Mo    0.00000   -0.01171   -0.04466
 33 O     2.61385   -0.02740   -0.25774
 34 O    -2.61385   -0.02740   -0.25774
 35 O    -0.00000    0.03003    2.20146
 36 O     0.00000   -0.00866    0.20014
 37 Mo    0.00000   -0.36441    0.02644
 38 Mo    0.00000   -0.00215    0.01723
 39 O     0.01913   -0.00990    0.02246
 40 O    -0.01913   -0.00990    0.02246
 41 O     0.00000   -0.03444    0.31036
 42 O     0.00000   -0.00159   -0.04811
 43 Mo   -0.00000    0.07977   -0.54077
 44 Mo    0.00000   -0.00698   -3.63686
 45 O     0.04717    0.24096    0.68991
 46 O    -0.04717    0.24096    0.68991
 47 O     0.00000   -0.12699    0.26653
 48 O     0.00000   -0.00472    0.74801
 49 Mo   -0.00000    0.02438   -3.06725
 50 Mo   -0.00000    0.00490    2.34364
 51 O     2.47592   -0.00054   -0.42760
 52 O    -2.47592   -0.00054   -0.42760
 53 O    -0.00000    0.01749    2.32550
 54 O    -0.00000    0.00632   -2.99294
 55 Mo    0.00000   -0.03682    0.12965
 56 Mo    0.00000   -0.04850   -0.08962
 57 O     2.60753    0.02284   -0.26969
 58 O    -2.60753    0.02284   -0.26969
 59 O     0.00000   -0.06738    2.43355
 60 O     0.00000   -0.09256    0.10204
 61 Mo   -0.00000    0.41582    0.10825
 62 Mo    0.00000   -0.03223   -0.00863
 63 O     0.00601    0.00954    0.02723
 64 O    -0.00601    0.00954    0.02723
 65 O     0.00000   -0.00940   -0.22292
 66 O    -0.00000    0.01442    0.01690
 67 Mo    0.00000   -0.07486   -0.65803
 68 Mo   -0.00000    0.07070    0.26058
 69 O     0.03607   -0.24155    0.80748
 70 O    -0.03607   -0.24155    0.80748
 71 O    -0.00000    0.29202    0.20405
 72 N     0.00000   -0.00951    0.03188
 73 N    -0.00000    0.01470    0.01794
 74 O     0.00000   -0.13715    0.13068

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.441855   24.765241    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.047968   25.736280    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.759793   26.688997    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:03:25  -4.74   +inf  -632.420015    3      1      
iter:   2  22:05:47  -3.08  -2.84  -633.818124    3      1      
iter:   3  22:08:08  -3.30  -2.01  -632.414483    4      1      
iter:   4  22:10:30  -4.03  -2.93  -632.385173    3      1      
iter:   5  22:12:52  -4.67  -3.81  -632.384042    3      1      
iter:   6  22:15:12  -4.82  -3.73  -632.383460    3      1      
iter:   7  22:17:33  -5.18  -4.47  -632.383317    2      1      
iter:   8  22:19:54  -5.46  -4.63  -632.383099    2      1      
iter:   9  22:22:15  -5.79  -4.86  -632.383228    2      1      
iter:  10  22:24:37  -6.11  -4.71  -632.383016    2      1      
iter:  11  22:27:00  -6.38  -4.83  -632.383118    2      1      
iter:  12  22:29:22  -6.67  -5.15  -632.383035    2      1      
iter:  13  22:31:45  -6.88  -5.02  -632.383058    2      1      
iter:  14  22:33:58  -7.14  -5.14  -632.383079    2      1      
iter:  15  22:36:07  -7.40  -5.30  -632.383048    2      1      
iter:  16  22:38:16  -7.60  -5.39  -632.383068    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243774, -42.874350, 0.308256) |e|*Ang

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

Kinetic:       +212.797366
Potential:     -418.594451
External:        +0.000000
XC:            -438.818820
Entropy (-ST):   -1.447097
Local:          +12.956386
--------------------------
Free energy:   -633.106616
Extrapolated:  -632.383068

Fermi level: -4.56149

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.46576    0.06165
  0   319     -4.45152    0.05551
  0   320     -4.43336    0.04830
  0   321     -4.37617    0.03011

  1   318     -4.68953    0.34779
  1   319     -4.66446    0.32749
  1   320     -4.65231    0.31673
  1   321     -4.58131    0.24418



Forces in eV/Ang:
  0 O    -0.00000    0.00773    0.75466
  1 Mo    0.00000   -0.01179   -3.03735
  2 Mo    0.00000   -0.00256    2.35181
  3 O     2.47609    0.00084   -0.42518
  4 O    -2.47609    0.00084   -0.42518
  5 O     0.00000   -0.01851    2.32961
  6 O    -0.00000    0.00115   -3.01667
  7 Mo    0.00000   -0.17472   -0.17050
  8 Mo   -0.00000    0.07728   -0.22665
  9 O     2.61429    0.01965   -0.23732
 10 O    -2.61429    0.01965   -0.23732
 11 O     0.00000   -0.03841    2.20453
 12 O    -0.00000    0.10577    0.10797
 13 Mo    0.00000   -0.05843    0.03390
 14 Mo   -0.00000    0.04676   -0.03658
 15 O     0.00192    0.00134   -0.00037
 16 O    -0.00192    0.00134   -0.00037
 17 O    -0.00000    0.04754    0.02229
 18 O    -0.00000    0.01756    0.03814
 19 Mo    0.00000   -0.02685    0.07537
 20 Mo    0.00000   -0.07636   -0.10262
 21 O    -0.07772    0.05529    0.01155
 22 O     0.07772    0.05529    0.01155
 23 O     0.00000   -0.16762    0.25377
 24 O     0.00000   -0.00183    0.75456
 25 Mo    0.00000   -0.02074   -3.07734
 26 Mo    0.00000   -0.00215    2.36137
 27 O     2.48165   -0.00036   -0.42606
 28 O    -2.48165   -0.00036   -0.42606
 29 O    -0.00000    0.01085    2.33915
 30 O     0.00000   -0.01532   -2.99981
 31 Mo   -0.00000    0.25645   -0.08168
 32 Mo    0.00000   -0.01171   -0.04489
 33 O     2.61356   -0.02739   -0.25803
 34 O    -2.61356   -0.02739   -0.25803
 35 O    -0.00000    0.03006    2.20119
 36 O     0.00000   -0.00862    0.19984
 37 Mo    0.00000   -0.36464    0.02578
 38 Mo    0.00000   -0.00218    0.01695
 39 O     0.01906   -0.00991    0.02224
 40 O    -0.01906   -0.00991    0.02224
 41 O     0.00000   -0.03447    0.30665
 42 O     0.00000   -0.00155   -0.04814
 43 Mo   -0.00000    0.08009   -0.54139
 44 Mo    0.00000   -0.00727   -3.64329
 45 O     0.04814    0.24061    0.69004
 46 O    -0.04814    0.24061    0.69004
 47 O     0.00000   -0.12730    0.26681
 48 O     0.00000   -0.00472    0.74811
 49 Mo   -0.00000    0.02438   -3.06709
 50 Mo   -0.00000    0.00491    2.34406
 51 O     2.47569   -0.00054   -0.42752
 52 O    -2.47569   -0.00054   -0.42752
 53 O    -0.00000    0.01748    2.32519
 54 O    -0.00000    0.00633   -2.99254
 55 Mo    0.00000   -0.03684    0.12930
 56 Mo    0.00000   -0.04849   -0.08981
 57 O     2.60726    0.02283   -0.26998
 58 O    -2.60726    0.02283   -0.26998
 59 O     0.00000   -0.06744    2.43328
 60 O     0.00000   -0.09256    0.10162
 61 Mo   -0.00000    0.41604    0.10753
 62 Mo    0.00000   -0.03220   -0.00883
 63 O     0.00598    0.00950    0.02699
 64 O    -0.00598    0.00950    0.02699
 65 O     0.00000   -0.00917   -0.22356
 66 O    -0.00000    0.01448    0.01662
 67 Mo    0.00000   -0.07509   -0.65897
 68 Mo   -0.00000    0.07105    0.26116
 69 O     0.03692   -0.24108    0.80821
 70 O    -0.03692   -0.24108    0.80821
 71 O    -0.00000    0.29223    0.20452
 72 N     0.00000   -0.00429    0.05345
 73 N     0.00000   -0.00734   -0.02789
 74 O     0.00000   -0.11153    0.16333

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.441939   24.765046    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.048241   25.735604    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.759808   26.688502    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:49:15  -5.54   +inf  -632.382821    3      1      
iter:   2  22:51:38  -5.09  -3.88  -632.400108    3      1      
iter:   3  22:54:00  -5.36  -3.03  -632.382864    3      1      
iter:   4  22:56:23  -6.04  -4.37  -632.383325    2      1      
iter:   5  22:58:43  -6.21  -4.44  -632.382941    2      1      
iter:   6  23:01:04  -6.60  -4.64  -632.383095    2      1      
iter:   7  23:03:24  -6.84  -4.64  -632.382977    1      1      
iter:   8  23:05:45  -7.23  -5.18  -632.383069    2      1      
iter:   9  23:08:06  -7.40  -4.78  -632.383005    2      1      

Converged after 9 iterations.

Dipole moment: (-59.243746, -42.874301, 0.308349) |e|*Ang

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

Kinetic:       +212.869982
Potential:     -418.653821
External:        +0.000000
XC:            -438.831634
Entropy (-ST):   -1.447066
Local:          +12.956002
--------------------------
Free energy:   -633.106538
Extrapolated:  -632.383005

Fermi level: -4.56147

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.46575    0.06165
  0   319     -4.45148    0.05550
  0   320     -4.43327    0.04827
  0   321     -4.37615    0.03011

  1   318     -4.68957    0.34783
  1   319     -4.66440    0.32746
  1   320     -4.65230    0.31673
  1   321     -4.58123    0.24410



Forces in eV/Ang:
  0 O    -0.00000    0.00772    0.75470
  1 Mo    0.00000   -0.01178   -3.03738
  2 Mo    0.00000   -0.00256    2.35178
  3 O     2.47606    0.00084   -0.42515
  4 O    -2.47606    0.00084   -0.42515
  5 O     0.00000   -0.01852    2.32946
  6 O    -0.00000    0.00114   -3.01649
  7 Mo    0.00000   -0.17473   -0.17031
  8 Mo   -0.00000    0.07729   -0.22659
  9 O     2.61429    0.01965   -0.23710
 10 O    -2.61429    0.01965   -0.23710
 11 O     0.00000   -0.03842    2.20488
 12 O    -0.00000    0.10577    0.10823
 13 Mo    0.00000   -0.05817    0.03409
 14 Mo   -0.00000    0.04676   -0.03693
 15 O     0.00196    0.00132   -0.00032
 16 O    -0.00196    0.00132   -0.00032
 17 O    -0.00000    0.04721    0.02264
 18 O    -0.00000    0.01744    0.03800
 19 Mo    0.00000   -0.02707    0.07511
 20 Mo    0.00000   -0.07746   -0.10636
 21 O    -0.07765    0.05535    0.01087
 22 O     0.07765    0.05535    0.01087
 23 O     0.00000   -0.16781    0.25378
 24 O     0.00000   -0.00182    0.75459
 25 Mo    0.00000   -0.02074   -3.07736
 26 Mo    0.00000   -0.00214    2.36136
 27 O     2.48162   -0.00036   -0.42603
 28 O    -2.48162   -0.00036   -0.42603
 29 O    -0.00000    0.01086    2.33903
 30 O     0.00000   -0.01533   -2.99963
 31 Mo   -0.00000    0.25645   -0.08153
 32 Mo    0.00000   -0.01171   -0.04478
 33 O     2.61356   -0.02741   -0.25783
 34 O    -2.61356   -0.02741   -0.25783
 35 O    -0.00000    0.03004    2.20148
 36 O     0.00000   -0.00860    0.20012
 37 Mo    0.00000   -0.36492    0.02573
 38 Mo    0.00000   -0.00229    0.01672
 39 O     0.01910   -0.00988    0.02232
 40 O    -0.01910   -0.00988    0.02232
 41 O     0.00000   -0.03455    0.30557
 42 O     0.00000   -0.00171   -0.04808
 43 Mo   -0.00000    0.08004   -0.54194
 44 Mo    0.00000   -0.00508   -3.65039
 45 O     0.04835    0.23996    0.68962
 46 O    -0.04835    0.23996    0.68962
 47 O     0.00000   -0.12721    0.26675
 48 O     0.00000   -0.00472    0.74814
 49 Mo   -0.00000    0.02438   -3.06712
 50 Mo   -0.00000    0.00490    2.34405
 51 O     2.47566   -0.00054   -0.42749
 52 O    -2.47566   -0.00054   -0.42749
 53 O    -0.00000    0.01749    2.32503
 54 O    -0.00000    0.00636   -2.99236
 55 Mo    0.00000   -0.03682    0.12940
 56 Mo    0.00000   -0.04853   -0.08979
 57 O     2.60727    0.02283   -0.26977
 58 O    -2.60727    0.02283   -0.26977
 59 O     0.00000   -0.06741    2.43363
 60 O     0.00000   -0.09258    0.10189
 61 Mo   -0.00000    0.41615    0.10745
 62 Mo    0.00000   -0.03210   -0.00890
 63 O     0.00604    0.00950    0.02707
 64 O    -0.00604    0.00950    0.02707
 65 O     0.00000   -0.00899   -0.22326
 66 O    -0.00000    0.01446    0.01700
 67 Mo    0.00000   -0.07486   -0.65917
 68 Mo   -0.00000    0.07112    0.26032
 69 O     0.03736   -0.24071    0.80841
 70 O    -0.03736   -0.24071    0.80841
 71 O    -0.00000    0.29215    0.20428
 72 N     0.00000   -0.01280    0.03079
 73 N    -0.00000    0.01223   -0.01573
 74 O     0.00000   -0.10482    0.16044

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.441618   24.764597    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.049046   25.734332    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.760218   26.687721    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:31:41  -4.91   +inf  -632.385147    3      1      
iter:   2  23:34:10  -3.83  -3.24  -632.663374    3      1      
iter:   3  23:36:33  -4.10  -2.38  -632.383429    3      1      
iter:   4  23:38:56  -4.78  -4.14  -632.382645    2      1      
iter:   5  23:41:17  -5.26  -4.33  -632.382952    2      1      
iter:   6  23:43:38  -5.64  -4.69  -632.382922    2      1      
iter:   7  23:46:00  -5.90  -4.83  -632.382776    2      1      
iter:   8  23:48:21  -6.22  -4.96  -632.382824    2      1      
iter:   9  23:50:43  -6.47  -5.33  -632.382809    2      1      
iter:  10  23:53:03  -6.84  -5.16  -632.382829    2      1      
iter:  11  23:55:23  -7.10  -5.09  -632.382847    2      1      
iter:  12  23:57:35  -7.33  -5.24  -632.382818    2      1      
iter:  13  23:59:40  -7.61  -5.39  -632.382840    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243767, -42.874597, 0.308539) |e|*Ang

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

Kinetic:       +212.861969
Potential:     -418.646035
External:        +0.000000
XC:            -438.830721
Entropy (-ST):   -1.447076
Local:          +12.955485
--------------------------
Free energy:   -633.106378
Extrapolated:  -632.382840

Fermi level: -4.56133

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.46559    0.06164
  0   319     -4.45136    0.05551
  0   320     -4.43314    0.04827
  0   321     -4.37601    0.03011

  1   318     -4.68945    0.34785
  1   319     -4.66427    0.32746
  1   320     -4.65216    0.31673
  1   321     -4.58110    0.24412



Forces in eV/Ang:
  0 O    -0.00000    0.00773    0.75468
  1 Mo    0.00000   -0.01179   -3.03724
  2 Mo    0.00000   -0.00256    2.35178
  3 O     2.47610    0.00084   -0.42510
  4 O    -2.47610    0.00084   -0.42510
  5 O     0.00000   -0.01853    2.32919
  6 O    -0.00000    0.00113   -3.01646
  7 Mo    0.00000   -0.17471   -0.17057
  8 Mo   -0.00000    0.07726   -0.22685
  9 O     2.61426    0.01964   -0.23727
 10 O    -2.61426    0.01964   -0.23727
 11 O     0.00000   -0.03841    2.20458
 12 O    -0.00000    0.10567    0.10797
 13 Mo    0.00000   -0.05772    0.03416
 14 Mo   -0.00000    0.04678   -0.03691
 15 O     0.00197    0.00129   -0.00053
 16 O    -0.00197    0.00129   -0.00053
 17 O    -0.00000    0.04697    0.02073
 18 O    -0.00000    0.01751    0.03781
 19 Mo    0.00000   -0.02707    0.07486
 20 Mo    0.00000   -0.07783   -0.10574
 21 O    -0.07725    0.05511    0.01115
 22 O     0.07725    0.05511    0.01115
 23 O     0.00000   -0.16760    0.25459
 24 O     0.00000   -0.00183    0.75457
 25 Mo    0.00000   -0.02072   -3.07720
 26 Mo    0.00000   -0.00215    2.36135
 27 O     2.48167   -0.00036   -0.42598
 28 O    -2.48167   -0.00036   -0.42598
 29 O    -0.00000    0.01087    2.33883
 30 O     0.00000   -0.01533   -2.99961
 31 Mo   -0.00000    0.25646   -0.08179
 32 Mo    0.00000   -0.01172   -0.04502
 33 O     2.61352   -0.02740   -0.25802
 34 O    -2.61352   -0.02740   -0.25802
 35 O    -0.00000    0.03003    2.20117
 36 O     0.00000   -0.00856    0.19975
 37 Mo    0.00000   -0.36502    0.02601
 38 Mo    0.00000   -0.00233    0.01672
 39 O     0.01909   -0.00984    0.02214
 40 O    -0.01909   -0.00984    0.02214
 41 O     0.00000   -0.03458    0.30646
 42 O     0.00000   -0.00170   -0.04835
 43 Mo   -0.00000    0.08026   -0.54209
 44 Mo    0.00000   -0.00483   -3.64827
 45 O     0.04792    0.23997    0.69107
 46 O    -0.04792    0.23997    0.69107
 47 O     0.00000   -0.12750    0.26708
 48 O     0.00000   -0.00472    0.74812
 49 Mo   -0.00000    0.02437   -3.06697
 50 Mo   -0.00000    0.00490    2.34406
 51 O     2.47570   -0.00054   -0.42744
 52 O    -2.47570   -0.00054   -0.42744
 53 O    -0.00000    0.01749    2.32477
 54 O    -0.00000    0.00637   -2.99234
 55 Mo    0.00000   -0.03683    0.12911
 56 Mo    0.00000   -0.04852   -0.09011
 57 O     2.60723    0.02284   -0.26994
 58 O    -2.60723    0.02284   -0.26994
 59 O     0.00000   -0.06742    2.43339
 60 O     0.00000   -0.09253    0.10156
 61 Mo   -0.00000    0.41618    0.10759
 62 Mo    0.00000   -0.03210   -0.00870
 63 O     0.00596    0.00950    0.02694
 64 O    -0.00596    0.00950    0.02694
 65 O     0.00000   -0.00916   -0.22324
 66 O    -0.00000    0.01447    0.01653
 67 Mo    0.00000   -0.07499   -0.65930
 68 Mo   -0.00000    0.07083    0.26095
 69 O     0.03723   -0.24062    0.80852
 70 O    -0.03723   -0.24062    0.80852
 71 O    -0.00000    0.29224    0.20457
 72 N     0.00000   -0.02343    0.02019
 73 N    -0.00000    0.01264    0.00928
 74 O     0.00000   -0.11644    0.15137

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.440495   24.762893    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.051470   25.730380    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.761375   26.684875    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:05:09  -4.01   +inf  -632.384051    3      1      
iter:   2  00:07:32  -3.88  -3.28  -632.602388    3      1      
iter:   3  00:09:55  -4.18  -2.43  -632.382554    3      1      
iter:   4  00:12:18  -4.78  -4.23  -632.382261    2      1      
iter:   5  00:14:39  -5.06  -4.16  -632.381733    3      1      
iter:   6  00:17:01  -5.59  -4.08  -632.382607    2      1      
iter:   7  00:19:22  -5.82  -4.20  -632.382208    2      1      
iter:   8  00:21:42  -6.07  -4.68  -632.382278    2      1      
iter:   9  00:24:03  -6.16  -4.84  -632.382208    2      1      
iter:  10  00:26:24  -6.56  -4.82  -632.382338    2      1      
iter:  11  00:28:47  -6.79  -4.68  -632.382230    2      1      
iter:  12  00:31:10  -7.00  -5.03  -632.382171    2      1      
iter:  13  00:33:30  -7.29  -4.89  -632.382301    2      1      
iter:  14  00:35:52  -7.62  -4.97  -632.382287    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243774, -42.874697, 0.309477) |e|*Ang

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

Kinetic:       +212.889902
Potential:     -418.667224
External:        +0.000000
XC:            -438.836429
Entropy (-ST):   -1.447067
Local:          +12.954997
--------------------------
Free energy:   -633.105820
Extrapolated:  -632.382287

Fermi level: -4.56050

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.46473    0.06163
  0   319     -4.45054    0.05551
  0   320     -4.43222    0.04824
  0   321     -4.37517    0.03011

  1   318     -4.68879    0.34798
  1   319     -4.66340    0.32744
  1   320     -4.65133    0.31674
  1   321     -4.58020    0.24405



Forces in eV/Ang:
  0 O    -0.00000    0.00774    0.75480
  1 Mo    0.00000   -0.01182   -3.03732
  2 Mo    0.00000   -0.00256    2.35147
  3 O     2.47593    0.00084   -0.42520
  4 O    -2.47593    0.00084   -0.42520
  5 O     0.00000   -0.01853    2.32888
  6 O    -0.00000    0.00112   -3.01643
  7 Mo    0.00000   -0.17470   -0.17027
  8 Mo   -0.00000    0.07725   -0.22684
  9 O     2.61421    0.01962   -0.23728
 10 O    -2.61421    0.01962   -0.23728
 11 O     0.00000   -0.03841    2.20440
 12 O    -0.00000    0.10561    0.10779
 13 Mo    0.00000   -0.05650    0.03475
 14 Mo   -0.00000    0.04673   -0.03705
 15 O     0.00202    0.00124   -0.00076
 16 O    -0.00202    0.00124   -0.00076
 17 O    -0.00000    0.04692    0.01572
 18 O    -0.00000    0.01753    0.03816
 19 Mo    0.00000   -0.02726    0.07407
 20 Mo    0.00000   -0.08134   -0.11008
 21 O    -0.07604    0.05450    0.01053
 22 O     0.07604    0.05450    0.01053
 23 O     0.00000   -0.16763    0.25509
 24 O     0.00000   -0.00183    0.75469
 25 Mo    0.00000   -0.02071   -3.07728
 26 Mo    0.00000   -0.00215    2.36102
 27 O     2.48150   -0.00036   -0.42607
 28 O    -2.48150   -0.00036   -0.42607
 29 O    -0.00000    0.01087    2.33857
 30 O     0.00000   -0.01532   -2.99956
 31 Mo   -0.00000    0.25647   -0.08151
 32 Mo    0.00000   -0.01178   -0.04490
 33 O     2.61343   -0.02739   -0.25803
 34 O    -2.61343   -0.02739   -0.25803
 35 O    -0.00000    0.03002    2.20098
 36 O     0.00000   -0.00838    0.19938
 37 Mo    0.00000   -0.36537    0.02653
 38 Mo    0.00000   -0.00235    0.01654
 39 O     0.01929   -0.00978    0.02198
 40 O    -0.01929   -0.00978    0.02198
 41 O     0.00000   -0.03457    0.30613
 42 O     0.00000   -0.00176   -0.04804
 43 Mo   -0.00000    0.08056   -0.54318
 44 Mo    0.00000   -0.00116   -3.65545
 45 O     0.04723    0.23975    0.69336
 46 O    -0.04723    0.23975    0.69336
 47 O     0.00000   -0.12779    0.26718
 48 O     0.00000   -0.00471    0.74824
 49 Mo   -0.00000    0.02438   -3.06705
 50 Mo   -0.00000    0.00490    2.34374
 51 O     2.47554   -0.00054   -0.42754
 52 O    -2.47554   -0.00054   -0.42754
 53 O    -0.00000    0.01749    2.32453
 54 O    -0.00000    0.00635   -2.99230
 55 Mo    0.00000   -0.03683    0.12942
 56 Mo    0.00000   -0.04852   -0.09009
 57 O     2.60714    0.02283   -0.26996
 58 O    -2.60714    0.02283   -0.26996
 59 O     0.00000   -0.06743    2.43322
 60 O     0.00000   -0.09255    0.10132
 61 Mo   -0.00000    0.41637    0.10787
 62 Mo    0.00000   -0.03207   -0.00869
 63 O     0.00604    0.00953    0.02681
 64 O    -0.00604    0.00953    0.02681
 65 O     0.00000   -0.00964   -0.22326
 66 O    -0.00000    0.01433    0.01654
 67 Mo    0.00000   -0.07475   -0.66049
 68 Mo   -0.00000    0.07043    0.25979
 69 O     0.03796   -0.24024    0.80913
 70 O    -0.03796   -0.24024    0.80913
 71 O    -0.00000    0.29224    0.20465
 72 N     0.00000   -0.00797    0.02709
 73 N     0.00000   -0.00175    0.02783
 74 O     0.00000   -0.12161    0.13615

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.440093   24.761730    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.052902   25.727905    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.762050   26.682853    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:48:45  -4.33   +inf  -632.395248    3      1      
iter:   2  00:51:13  -3.27  -2.94  -633.333309    2      1      
iter:   3  00:53:41  -3.66  -2.11  -632.385424    3      1      
iter:   4  00:56:06  -4.25  -3.51  -632.381354    3      1      
iter:   5  00:58:29  -4.72  -3.89  -632.382264    2      1      
iter:   6  01:00:51  -5.01  -4.30  -632.381722    3      1      
iter:   7  01:03:12  -5.39  -4.55  -632.382103    2      1      
iter:   8  01:05:34  -5.69  -4.26  -632.381882    2      1      
iter:   9  01:07:58  -5.93  -4.74  -632.381836    2      1      
iter:  10  01:10:21  -6.22  -4.92  -632.381860    2      1      
iter:  11  01:12:45  -6.50  -4.72  -632.381913    2      1      
iter:  12  01:15:07  -6.72  -4.72  -632.381797    2      1      
iter:  13  01:17:26  -6.98  -5.09  -632.381816    2      1      
iter:  14  01:19:47  -7.11  -5.09  -632.381761    2      1      
iter:  15  01:22:07  -7.44  -5.09  -632.381791    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243774, -42.874794, 0.309728) |e|*Ang

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

Kinetic:       +212.937413
Potential:     -418.703216
External:        +0.000000
XC:            -438.847395
Entropy (-ST):   -1.447176
Local:          +12.954995
--------------------------
Free energy:   -633.105379
Extrapolated:  -632.381791

Fermi level: -4.56007

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.46419    0.06158
  0   319     -4.45019    0.05555
  0   320     -4.43201    0.04832
  0   321     -4.37478    0.03012

  1   318     -4.68827    0.34791
  1   319     -4.66306    0.32751
  1   320     -4.65092    0.31675
  1   321     -4.57996    0.24425



Forces in eV/Ang:
  0 O    -0.00000    0.00774    0.75460
  1 Mo    0.00000   -0.01183   -3.03708
  2 Mo    0.00000   -0.00256    2.35194
  3 O     2.47634    0.00084   -0.42510
  4 O    -2.47634    0.00084   -0.42510
  5 O     0.00000   -0.01854    2.32910
  6 O    -0.00000    0.00112   -3.01626
  7 Mo    0.00000   -0.17466   -0.17046
  8 Mo   -0.00000    0.07725   -0.22672
  9 O     2.61433    0.01962   -0.23728
 10 O    -2.61433    0.01962   -0.23728
 11 O     0.00000   -0.03842    2.20454
 12 O    -0.00000    0.10553    0.10794
 13 Mo    0.00000   -0.05572    0.03495
 14 Mo   -0.00000    0.04667   -0.03697
 15 O     0.00191    0.00119   -0.00083
 16 O    -0.00191    0.00119   -0.00083
 17 O    -0.00000    0.04666    0.01277
 18 O    -0.00000    0.01756    0.03815
 19 Mo    0.00000   -0.02730    0.07406
 20 Mo    0.00000   -0.08362   -0.11232
 21 O    -0.07564    0.05410    0.01051
 22 O     0.07564    0.05410    0.01051
 23 O     0.00000   -0.16768    0.25530
 24 O     0.00000   -0.00183    0.75449
 25 Mo    0.00000   -0.02070   -3.07705
 26 Mo    0.00000   -0.00215    2.36148
 27 O     2.48191   -0.00036   -0.42597
 28 O    -2.48191   -0.00036   -0.42597
 29 O    -0.00000    0.01088    2.33877
 30 O     0.00000   -0.01533   -2.99938
 31 Mo   -0.00000    0.25646   -0.08168
 32 Mo    0.00000   -0.01181   -0.04477
 33 O     2.61351   -0.02739   -0.25806
 34 O    -2.61351   -0.02739   -0.25806
 35 O    -0.00000    0.03002    2.20107
 36 O     0.00000   -0.00825    0.19925
 37 Mo    0.00000   -0.36556    0.02701
 38 Mo    0.00000   -0.00233    0.01656
 39 O     0.01931   -0.00977    0.02187
 40 O    -0.01931   -0.00977    0.02187
 41 O     0.00000   -0.03462    0.30829
 42 O     0.00000   -0.00179   -0.04818
 43 Mo   -0.00000    0.08057   -0.54328
 44 Mo    0.00000    0.00092   -3.65314
 45 O     0.04643    0.24005    0.69377
 46 O    -0.04643    0.24005    0.69377
 47 O     0.00000   -0.12781    0.26768
 48 O     0.00000   -0.00470    0.74804
 49 Mo   -0.00000    0.02438   -3.06681
 50 Mo   -0.00000    0.00490    2.34419
 51 O     2.47595   -0.00054   -0.42744
 52 O    -2.47595   -0.00054   -0.42744
 53 O    -0.00000    0.01750    2.32479
 54 O    -0.00000    0.00636   -2.99214
 55 Mo    0.00000   -0.03684    0.12922
 56 Mo    0.00000   -0.04852   -0.08999
 57 O     2.60723    0.02283   -0.26998
 58 O    -2.60723    0.02283   -0.26998
 59 O     0.00000   -0.06743    2.43329
 60 O     0.00000   -0.09264    0.10136
 61 Mo   -0.00000    0.41638    0.10809
 62 Mo    0.00000   -0.03203   -0.00842
 63 O     0.00597    0.00959    0.02667
 64 O    -0.00597    0.00959    0.02667
 65 O     0.00000   -0.00994   -0.22322
 66 O    -0.00000    0.01430    0.01606
 67 Mo    0.00000   -0.07454   -0.65998
 68 Mo   -0.00000    0.07075    0.25981
 69 O     0.03770   -0.24031    0.80910
 70 O    -0.03770   -0.24031    0.80910
 71 O    -0.00000    0.29211    0.20471
 72 N     0.00000   -0.01076    0.02419
 73 N     0.00000   -0.00053    0.04596
 74 O     0.00000   -0.11563    0.13646

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.439838   24.760385    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.054431   25.725357    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.762851   26.680441    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:30:18  -4.34   +inf  -632.382910    3      1      
iter:   2  01:32:43  -4.83  -3.67  -632.383433    3      1      
iter:   3  01:35:08  -5.16  -3.36  -632.380849    3      1      
iter:   4  01:37:30  -5.54  -3.45  -632.381816    2      1      
iter:   5  01:39:52  -5.62  -4.13  -632.381355    3      1      
iter:   6  01:42:13  -6.02  -4.63  -632.381191    2      1      
iter:   7  01:44:35  -6.37  -4.77  -632.381422    2      1      
iter:   8  01:46:56  -6.41  -4.36  -632.381088    2      1      
iter:   9  01:49:17  -6.65  -4.42  -632.381200    2      1      
iter:  10  01:51:37  -7.11  -4.81  -632.381221    2      1      
iter:  11  01:53:59  -7.33  -4.99  -632.381238    2      1      
iter:  12  01:56:20  -7.41  -4.88  -632.381189    2      1      

Converged after 12 iterations.

Dipole moment: (-59.243765, -42.874741, 0.310735) |e|*Ang

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

Kinetic:       +213.014123
Potential:     -418.763135
External:        +0.000000
XC:            -438.863585
Entropy (-ST):   -1.447169
Local:          +12.954993
--------------------------
Free energy:   -633.104774
Extrapolated:  -632.381189

Fermi level: -4.55909

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.46322    0.06158
  0   319     -4.44921    0.05555
  0   320     -4.43093    0.04828
  0   321     -4.37380    0.03012

  1   318     -4.68740    0.34799
  1   319     -4.66209    0.32751
  1   320     -4.64995    0.31676
  1   321     -4.57891    0.24417



Forces in eV/Ang:
  0 O    -0.00000    0.00775    0.75472
  1 Mo    0.00000   -0.01184   -3.03688
  2 Mo    0.00000   -0.00256    2.35180
  3 O     2.47611    0.00084   -0.42515
  4 O    -2.47611    0.00084   -0.42515
  5 O     0.00000   -0.01853    2.32911
  6 O    -0.00000    0.00112   -3.01662
  7 Mo    0.00000   -0.17463   -0.17063
  8 Mo   -0.00000    0.07725   -0.22666
  9 O     2.61431    0.01960   -0.23722
 10 O    -2.61431    0.01960   -0.23722
 11 O     0.00000   -0.03841    2.20452
 12 O    -0.00000    0.10557    0.10807
 13 Mo    0.00000   -0.05498    0.03537
 14 Mo   -0.00000    0.04668   -0.03665
 15 O     0.00196    0.00117   -0.00059
 16 O    -0.00196    0.00117   -0.00059
 17 O    -0.00000    0.04653    0.00983
 18 O    -0.00000    0.01766    0.03852
 19 Mo    0.00000   -0.02744    0.07364
 20 Mo    0.00000   -0.08592   -0.11629
 21 O    -0.07499    0.05371    0.01021
 22 O     0.07499    0.05371    0.01021
 23 O     0.00000   -0.16763    0.25554
 24 O     0.00000   -0.00184    0.75461
 25 Mo    0.00000   -0.02071   -3.07688
 26 Mo    0.00000   -0.00215    2.36133
 27 O     2.48169   -0.00036   -0.42602
 28 O    -2.48169   -0.00036   -0.42602
 29 O    -0.00000    0.01089    2.33879
 30 O     0.00000   -0.01531   -2.99976
 31 Mo   -0.00000    0.25644   -0.08180
 32 Mo    0.00000   -0.01184   -0.04467
 33 O     2.61350   -0.02738   -0.25798
 34 O    -2.61350   -0.02738   -0.25798
 35 O    -0.00000    0.03002    2.20108
 36 O     0.00000   -0.00811    0.19917
 37 Mo    0.00000   -0.36592    0.02719
 38 Mo    0.00000   -0.00233    0.01673
 39 O     0.01937   -0.00974    0.02213
 40 O    -0.01937   -0.00974    0.02213
 41 O     0.00000   -0.03464    0.30738
 42 O     0.00000   -0.00198   -0.04795
 43 Mo   -0.00000    0.08082   -0.54387
 44 Mo    0.00000    0.00402   -3.65745
 45 O     0.04621    0.24024    0.69452
 46 O    -0.04621    0.24024    0.69452
 47 O     0.00000   -0.12813    0.26769
 48 O     0.00000   -0.00470    0.74815
 49 Mo   -0.00000    0.02439   -3.06663
 50 Mo   -0.00000    0.00490    2.34404
 51 O     2.47572   -0.00054   -0.42749
 52 O    -2.47572   -0.00054   -0.42749
 53 O    -0.00000    0.01750    2.32487
 54 O    -0.00000    0.00631   -2.99250
 55 Mo    0.00000   -0.03684    0.12908
 56 Mo    0.00000   -0.04852   -0.08987
 57 O     2.60721    0.02284   -0.26991
 58 O    -2.60721    0.02284   -0.26991
 59 O     0.00000   -0.06744    2.43317
 60 O     0.00000   -0.09279    0.10142
 61 Mo   -0.00000    0.41652    0.10808
 62 Mo    0.00000   -0.03208   -0.00818
 63 O     0.00595    0.00961    0.02694
 64 O    -0.00595    0.00961    0.02694
 65 O     0.00000   -0.01020   -0.22318
 66 O    -0.00000    0.01429    0.01592
 67 Mo    0.00000   -0.07438   -0.66064
 68 Mo   -0.00000    0.07073    0.25920
 69 O     0.03787   -0.24018    0.80949
 70 O    -0.03787   -0.24018    0.80949
 71 O    -0.00000    0.29231    0.20500
 72 N     0.00000   -0.01224    0.03083
 73 N     0.00000   -0.03368    0.05999
 74 O     0.00000   -0.10161    0.15457

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.440067   24.760143    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.053837   25.725871    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.763336   26.679854    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:11:19  -5.14   +inf  -632.380563    2      1      
iter:   2  02:13:46  -4.87  -3.79  -632.407966    2      1      
iter:   3  02:16:10  -5.05  -2.92  -632.381302    2      1      
iter:   4  02:18:32  -5.66  -4.36  -632.380958    2      1      
iter:   5  02:20:54  -6.12  -4.56  -632.381149    2      1      
iter:   6  02:23:15  -6.28  -4.74  -632.380958    2      1      
iter:   7  02:25:36  -6.84  -4.63  -632.381098    2      1      
iter:   8  02:27:58  -7.08  -4.94  -632.381052    2      1      
iter:   9  02:30:20  -7.30  -5.04  -632.381037    2      1      
iter:  10  02:32:41  -7.71  -5.12  -632.381122    2      1      

Converged after 10 iterations.

Dipole moment: (-59.243769, -42.874490, 0.310841) |e|*Ang

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

Kinetic:       +213.007162
Potential:     -418.757004
External:        +0.000000
XC:            -438.862948
Entropy (-ST):   -1.447063
Local:          +12.955201
--------------------------
Free energy:   -633.104653
Extrapolated:  -632.381122

Fermi level: -4.55934

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.46356    0.06162
  0   319     -4.44939    0.05552
  0   320     -4.43102    0.04822
  0   321     -4.37402    0.03011

  1   318     -4.68777    0.34808
  1   319     -4.66230    0.32748
  1   320     -4.65022    0.31677
  1   321     -4.57901    0.24400



Forces in eV/Ang:
  0 O    -0.00000    0.00775    0.75469
  1 Mo    0.00000   -0.01183   -3.03771
  2 Mo    0.00000   -0.00256    2.35121
  3 O     2.47576    0.00084   -0.42533
  4 O    -2.47576    0.00084   -0.42533
  5 O     0.00000   -0.01852    2.32895
  6 O    -0.00000    0.00111   -3.01678
  7 Mo    0.00000   -0.17465   -0.17091
  8 Mo   -0.00000    0.07726   -0.22683
  9 O     2.61426    0.01962   -0.23737
 10 O    -2.61426    0.01962   -0.23737
 11 O     0.00000   -0.03839    2.20453
 12 O    -0.00000    0.10558    0.10787
 13 Mo    0.00000   -0.05538    0.03495
 14 Mo   -0.00000    0.04673   -0.03695
 15 O     0.00209    0.00120   -0.00075
 16 O    -0.00209    0.00120   -0.00075
 17 O    -0.00000    0.04693    0.01036
 18 O    -0.00000    0.01767    0.03830
 19 Mo    0.00000   -0.02772    0.07460
 20 Mo    0.00000   -0.08553   -0.11367
 21 O    -0.07537    0.05380    0.00993
 22 O     0.07537    0.05380    0.00993
 23 O     0.00000   -0.16788    0.25593
 24 O     0.00000   -0.00184    0.75459
 25 Mo    0.00000   -0.02073   -3.07772
 26 Mo    0.00000   -0.00215    2.36075
 27 O     2.48134   -0.00036   -0.42620
 28 O    -2.48134   -0.00036   -0.42620
 29 O    -0.00000    0.01089    2.33864
 30 O     0.00000   -0.01528   -2.99991
 31 Mo   -0.00000    0.25646   -0.08210
 32 Mo    0.00000   -0.01181   -0.04478
 33 O     2.61345   -0.02739   -0.25812
 34 O    -2.61345   -0.02739   -0.25812
 35 O    -0.00000    0.03003    2.20111
 36 O     0.00000   -0.00816    0.19911
 37 Mo    0.00000   -0.36600    0.02692
 38 Mo    0.00000   -0.00234    0.01631
 39 O     0.01946   -0.00970    0.02204
 40 O    -0.01946   -0.00970    0.02204
 41 O     0.00000   -0.03474    0.30670
 42 O     0.00000   -0.00196   -0.04796
 43 Mo   -0.00000    0.08094   -0.54321
 44 Mo    0.00000    0.00152   -3.65606
 45 O     0.04667    0.24052    0.69306
 46 O    -0.04667    0.24052    0.69306
 47 O     0.00000   -0.12807    0.26778
 48 O     0.00000   -0.00471    0.74813
 49 Mo   -0.00000    0.02441   -3.06746
 50 Mo   -0.00000    0.00490    2.34347
 51 O     2.47537   -0.00054   -0.42767
 52 O    -2.47537   -0.00054   -0.42767
 53 O    -0.00000    0.01749    2.32470
 54 O    -0.00000    0.00631   -2.99265
 55 Mo    0.00000   -0.03684    0.12878
 56 Mo    0.00000   -0.04853   -0.09001
 57 O     2.60717    0.02284   -0.27006
 58 O    -2.60717    0.02284   -0.27006
 59 O     0.00000   -0.06745    2.43321
 60 O     0.00000   -0.09275    0.10132
 61 Mo   -0.00000    0.41661    0.10749
 62 Mo    0.00000   -0.03214   -0.00860
 63 O     0.00611    0.00953    0.02688
 64 O    -0.00611    0.00953    0.02688
 65 O     0.00000   -0.01002   -0.22315
 66 O    -0.00000    0.01425    0.01621
 67 Mo    0.00000   -0.07436   -0.65981
 68 Mo   -0.00000    0.07123    0.26027
 69 O     0.03779   -0.24017    0.80928
 70 O    -0.03779   -0.24017    0.80928
 71 O    -0.00000    0.29235    0.20515
 72 N     0.00000   -0.00930    0.05274
 73 N     0.00000   -0.04006    0.00531
 74 O     0.00000   -0.09222    0.17739

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.439273   24.757595    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.054964   25.722383    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.766224   26.674799    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:50:38  -3.85   +inf  -632.395760    3      1      
iter:   2  02:53:01  -3.18  -2.89  -633.536791    2      1      
iter:   3  02:55:22  -3.56  -2.07  -632.390181    2      1      
iter:   4  02:57:44  -4.06  -3.20  -632.379743    3      1      
iter:   5  03:00:06  -4.58  -3.99  -632.380109    2      1      
iter:   6  03:02:27  -4.79  -4.24  -632.379185    3      1      
iter:   7  03:04:49  -5.32  -4.00  -632.380169    2      1      
iter:   8  03:07:10  -5.58  -4.05  -632.379813    2      1      
iter:   9  03:09:32  -5.81  -4.44  -632.379633    2      1      
iter:  10  03:11:54  -6.06  -4.58  -632.379759    2      1      
iter:  11  03:14:16  -6.38  -4.54  -632.379725    2      1      
iter:  12  03:16:38  -6.55  -4.79  -632.379534    2      1      
iter:  13  03:19:02  -6.86  -4.76  -632.379683    2      1      
iter:  14  03:21:25  -7.00  -4.81  -632.379640    1      1      
iter:  15  03:23:45  -7.27  -5.07  -632.379663    2      1      
iter:  16  03:26:00  -7.55  -5.12  -632.379672    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243779, -42.873885, 0.310817) |e|*Ang

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

Kinetic:       +213.045235
Potential:     -418.783135
External:        +0.000000
XC:            -438.872388
Entropy (-ST):   -1.447153
Local:          +12.954192
--------------------------
Free energy:   -633.103249
Extrapolated:  -632.379672

Fermi level: -4.55922

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.46335    0.06159
  0   319     -4.44933    0.05554
  0   320     -4.43101    0.04826
  0   321     -4.37391    0.03011

  1   318     -4.68765    0.34808
  1   319     -4.66218    0.32748
  1   320     -4.65008    0.31676
  1   321     -4.57899    0.24411



Forces in eV/Ang:
  0 O    -0.00000    0.00775    0.75469
  1 Mo    0.00000   -0.01183   -3.03738
  2 Mo    0.00000   -0.00257    2.35146
  3 O     2.47599    0.00084   -0.42524
  4 O    -2.47599    0.00084   -0.42524
  5 O     0.00000   -0.01853    2.32862
  6 O    -0.00000    0.00111   -3.01647
  7 Mo    0.00000   -0.17466   -0.17033
  8 Mo   -0.00000    0.07726   -0.22678
  9 O     2.61429    0.01960   -0.23735
 10 O    -2.61429    0.01960   -0.23735
 11 O     0.00000   -0.03840    2.20445
 12 O    -0.00000    0.10547    0.10773
 13 Mo    0.00000   -0.05469    0.03545
 14 Mo   -0.00000    0.04663   -0.03706
 15 O     0.00200    0.00113   -0.00098
 16 O    -0.00200    0.00113   -0.00098
 17 O    -0.00000    0.04807    0.00470
 18 O    -0.00000    0.01762    0.03841
 19 Mo    0.00000   -0.02765    0.07415
 20 Mo    0.00000   -0.08986   -0.11706
 21 O    -0.07468    0.05292    0.00895
 22 O     0.07468    0.05292    0.00895
 23 O     0.00000   -0.16769    0.25569
 24 O     0.00000   -0.00184    0.75461
 25 Mo    0.00000   -0.02075   -3.07737
 26 Mo    0.00000   -0.00215    2.36099
 27 O     2.48157   -0.00036   -0.42611
 28 O    -2.48157   -0.00036   -0.42611
 29 O    -0.00000    0.01090    2.33836
 30 O     0.00000   -0.01532   -2.99959
 31 Mo   -0.00000    0.25648   -0.08156
 32 Mo    0.00000   -0.01183   -0.04458
 33 O     2.61345   -0.02738   -0.25814
 34 O    -2.61345   -0.02738   -0.25814
 35 O    -0.00000    0.03001    2.20099
 36 O     0.00000   -0.00803    0.19883
 37 Mo    0.00000   -0.36651    0.02783
 38 Mo    0.00000   -0.00237    0.01622
 39 O     0.01952   -0.00968    0.02186
 40 O    -0.01952   -0.00968    0.02186
 41 O     0.00000   -0.03477    0.30750
 42 O     0.00000   -0.00175   -0.04790
 43 Mo   -0.00000    0.08092   -0.54371
 44 Mo    0.00000    0.00375   -3.65960
 45 O     0.04623    0.24130    0.69399
 46 O    -0.04623    0.24130    0.69399
 47 O     0.00000   -0.12791    0.26771
 48 O     0.00000   -0.00470    0.74814
 49 Mo   -0.00000    0.02441   -3.06712
 50 Mo   -0.00000    0.00491    2.34371
 51 O     2.47560   -0.00054   -0.42757
 52 O    -2.47560   -0.00054   -0.42757
 53 O    -0.00000    0.01749    2.32439
 54 O    -0.00000    0.00634   -2.99235
 55 Mo    0.00000   -0.03683    0.12932
 56 Mo    0.00000   -0.04853   -0.09005
 57 O     2.60715    0.02284   -0.27006
 58 O    -2.60715    0.02284   -0.27006
 59 O     0.00000   -0.06744    2.43324
 60 O     0.00000   -0.09271    0.10112
 61 Mo   -0.00000    0.41675    0.10787
 62 Mo    0.00000   -0.03203   -0.00854
 63 O     0.00615    0.00959    0.02677
 64 O    -0.00615    0.00959    0.02677
 65 O     0.00000   -0.01047   -0.22270
 66 O    -0.00000    0.01413    0.01624
 67 Mo    0.00000   -0.07426   -0.66013
 68 Mo   -0.00000    0.07080    0.25880
 69 O     0.03811   -0.24006    0.80953
 70 O    -0.03811   -0.24006    0.80953
 71 O    -0.00000    0.29192    0.20461
 72 N    -0.00000    0.01084    0.09002
 73 N     0.00000   -0.08523   -0.00805
 74 O     0.00000   -0.08998    0.18790

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.439435   24.758381    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.053989   25.723530    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.765924   26.675938    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:38:52  -4.86   +inf  -632.380800    3      1      
iter:   2  03:41:14  -3.95  -3.27  -632.602492    2      1      
iter:   3  03:43:36  -4.30  -2.43  -632.382548    3      1      
iter:   4  03:45:58  -4.83  -3.64  -632.379934    3      1      
iter:   5  03:48:20  -5.19  -4.47  -632.379709    2      1      
iter:   6  03:50:41  -5.66  -4.13  -632.380073    2      1      
iter:   7  03:53:02  -6.05  -4.61  -632.379989    2      1      
iter:   8  03:55:23  -6.34  -4.96  -632.379986    2      1      
iter:   9  03:57:44  -6.59  -4.87  -632.379946    2      1      
iter:  10  04:00:06  -6.98  -4.97  -632.380060    2      1      
iter:  11  04:02:28  -7.18  -5.08  -632.380028    2      1      
iter:  12  04:04:48  -7.38  -5.28  -632.379999    2      1      
iter:  13  04:07:08  -7.70  -5.21  -632.380027    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243769, -42.874226, 0.309850) |e|*Ang

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

Kinetic:       +213.032388
Potential:     -418.775349
External:        +0.000000
XC:            -438.867821
Entropy (-ST):   -1.447141
Local:          +12.954326
--------------------------
Free energy:   -633.103598
Extrapolated:  -632.380027

Fermi level: -4.56010

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.46423    0.06159
  0   319     -4.45019    0.05553
  0   320     -4.43192    0.04828
  0   321     -4.37478    0.03011

  1   318     -4.68847    0.34803
  1   319     -4.66306    0.32748
  1   320     -4.65095    0.31675
  1   321     -4.57989    0.24413



Forces in eV/Ang:
  0 O    -0.00000    0.00775    0.75463
  1 Mo    0.00000   -0.01182   -3.03721
  2 Mo    0.00000   -0.00256    2.35186
  3 O     2.47613    0.00084   -0.42511
  4 O    -2.47613    0.00084   -0.42511
  5 O     0.00000   -0.01852    2.32889
  6 O    -0.00000    0.00112   -3.01636
  7 Mo    0.00000   -0.17465   -0.17066
  8 Mo   -0.00000    0.07725   -0.22672
  9 O     2.61425    0.01961   -0.23738
 10 O    -2.61425    0.01961   -0.23738
 11 O     0.00000   -0.03839    2.20463
 12 O    -0.00000    0.10555    0.10794
 13 Mo    0.00000   -0.05515    0.03525
 14 Mo   -0.00000    0.04666   -0.03692
 15 O     0.00195    0.00114   -0.00095
 16 O    -0.00195    0.00114   -0.00095
 17 O    -0.00000    0.04817    0.00650
 18 O    -0.00000    0.01768    0.03821
 19 Mo    0.00000   -0.02741    0.07427
 20 Mo    0.00000   -0.08906   -0.11305
 21 O    -0.07529    0.05331    0.00940
 22 O     0.07529    0.05331    0.00940
 23 O     0.00000   -0.16769    0.25523
 24 O     0.00000   -0.00184    0.75456
 25 Mo    0.00000   -0.02076   -3.07721
 26 Mo    0.00000   -0.00215    2.36140
 27 O     2.48170   -0.00036   -0.42598
 28 O    -2.48170   -0.00036   -0.42598
 29 O    -0.00000    0.01089    2.33859
 30 O     0.00000   -0.01532   -2.99946
 31 Mo   -0.00000    0.25647   -0.08187
 32 Mo    0.00000   -0.01180   -0.04459
 33 O     2.61343   -0.02740   -0.25815
 34 O    -2.61343   -0.02740   -0.25815
 35 O    -0.00000    0.03002    2.20118
 36 O     0.00000   -0.00811    0.19904
 37 Mo    0.00000   -0.36644    0.02748
 38 Mo    0.00000   -0.00235    0.01646
 39 O     0.01935   -0.00969    0.02186
 40 O    -0.01935   -0.00969    0.02186
 41 O     0.00000   -0.03489    0.30749
 42 O     0.00000   -0.00187   -0.04819
 43 Mo   -0.00000    0.08069   -0.54350
 44 Mo    0.00000    0.00165   -3.65596
 45 O     0.04653    0.24099    0.69324
 46 O    -0.04653    0.24099    0.69324
 47 O     0.00000   -0.12792    0.26734
 48 O     0.00000   -0.00470    0.74808
 49 Mo   -0.00000    0.02442   -3.06695
 50 Mo   -0.00000    0.00491    2.34411
 51 O     2.47574   -0.00054   -0.42744
 52 O    -2.47574   -0.00054   -0.42744
 53 O    -0.00000    0.01749    2.32461
 54 O    -0.00000    0.00634   -2.99222
 55 Mo    0.00000   -0.03684    0.12901
 56 Mo    0.00000   -0.04853   -0.09000
 57 O     2.60714    0.02285   -0.27008
 58 O    -2.60714    0.02285   -0.27008
 59 O     0.00000   -0.06745    2.43339
 60 O     0.00000   -0.09273    0.10140
 61 Mo   -0.00000    0.41683    0.10759
 62 Mo    0.00000   -0.03207   -0.00846
 63 O     0.00597    0.00958    0.02670
 64 O    -0.00597    0.00958    0.02670
 65 O     0.00000   -0.01034   -0.22281
 66 O    -0.00000    0.01419    0.01602
 67 Mo    0.00000   -0.07439   -0.65995
 68 Mo   -0.00000    0.07121    0.25914
 69 O     0.03784   -0.24005    0.80916
 70 O    -0.03784   -0.24005    0.80916
 71 O    -0.00000    0.29213    0.20450
 72 N     0.00000   -0.00664    0.05109
 73 N     0.00000   -0.02979    0.02109
 74 O     0.00000   -0.10473    0.16546

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.439178   24.757983    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.053515   25.722939    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.767081   26.674419    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:24:38  -4.81   +inf  -632.382528    3      1      
iter:   2  04:27:02  -3.80  -3.21  -632.690198    3      1      
iter:   3  04:29:23  -4.12  -2.36  -632.380038    3      1      
iter:   4  04:31:45  -4.82  -4.18  -632.379544    2      1      
iter:   5  04:34:07  -5.31  -4.39  -632.379836    2      1      
iter:   6  04:36:31  -5.65  -4.60  -632.379700    2      1      
iter:   7  04:38:57  -5.94  -4.82  -632.379661    2      1      
iter:   8  04:41:20  -6.19  -5.00  -632.379610    2      1      
iter:   9  04:43:42  -6.47  -5.20  -632.379605    2      1      
iter:  10  04:46:07  -6.89  -5.20  -632.379678    2      1      
iter:  11  04:48:31  -7.01  -4.91  -632.379518    2      1      
iter:  12  04:50:54  -7.37  -4.83  -632.379644    2      1      
iter:  13  04:53:13  -7.58  -5.27  -632.379618    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243776, -42.874249, 0.308960) |e|*Ang

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

Kinetic:       +213.054524
Potential:     -418.791766
External:        +0.000000
XC:            -438.873090
Entropy (-ST):   -1.447154
Local:          +12.954292
--------------------------
Free energy:   -633.103195
Extrapolated:  -632.379618

Fermi level: -4.56088

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.46499    0.06158
  0   319     -4.45098    0.05554
  0   320     -4.43278    0.04831
  0   321     -4.37558    0.03012

  1   318     -4.68919    0.34800
  1   319     -4.66386    0.32750
  1   320     -4.65173    0.31675
  1   321     -4.58074    0.24422



Forces in eV/Ang:
  0 O    -0.00000    0.00775    0.75453
  1 Mo    0.00000   -0.01181   -3.03699
  2 Mo    0.00000   -0.00257    2.35191
  3 O     2.47631    0.00084   -0.42504
  4 O    -2.47631    0.00084   -0.42504
  5 O     0.00000   -0.01852    2.32898
  6 O    -0.00000    0.00111   -3.01628
  7 Mo    0.00000   -0.17465   -0.17041
  8 Mo   -0.00000    0.07724   -0.22659
  9 O     2.61427    0.01961   -0.23728
 10 O    -2.61427    0.01961   -0.23728
 11 O     0.00000   -0.03840    2.20457
 12 O    -0.00000    0.10551    0.10790
 13 Mo    0.00000   -0.05525    0.03542
 14 Mo   -0.00000    0.04667   -0.03692
 15 O     0.00192    0.00112   -0.00089
 16 O    -0.00192    0.00112   -0.00089
 17 O    -0.00000    0.04883    0.00593
 18 O    -0.00000    0.01765    0.03802
 19 Mo    0.00000   -0.02742    0.07478
 20 Mo    0.00000   -0.09090   -0.11515
 21 O    -0.07538    0.05308    0.00938
 22 O     0.07538    0.05308    0.00938
 23 O     0.00000   -0.16768    0.25526
 24 O     0.00000   -0.00184    0.75447
 25 Mo    0.00000   -0.02077   -3.07699
 26 Mo    0.00000   -0.00215    2.36146
 27 O     2.48188   -0.00036   -0.42592
 28 O    -2.48188   -0.00036   -0.42592
 29 O    -0.00000    0.01090    2.33865
 30 O     0.00000   -0.01534   -2.99940
 31 Mo   -0.00000    0.25645   -0.08163
 32 Mo    0.00000   -0.01179   -0.04444
 33 O     2.61347   -0.02741   -0.25807
 34 O    -2.61347   -0.02741   -0.25807
 35 O    -0.00000    0.02999    2.20117
 36 O     0.00000   -0.00811    0.19896
 37 Mo    0.00000   -0.36661    0.02775
 38 Mo    0.00000   -0.00233    0.01656
 39 O     0.01928   -0.00967    0.02192
 40 O    -0.01928   -0.00967    0.02192
 41 O     0.00000   -0.03502    0.30830
 42 O     0.00000   -0.00183   -0.04843
 43 Mo   -0.00000    0.08080   -0.54298
 44 Mo    0.00000    0.00271   -3.65689
 45 O     0.04669    0.24135    0.69318
 46 O    -0.04669    0.24135    0.69318
 47 O     0.00000   -0.12782    0.26743
 48 O     0.00000   -0.00471    0.74798
 49 Mo   -0.00000    0.02443   -3.06673
 50 Mo   -0.00000    0.00490    2.34417
 51 O     2.47592   -0.00054   -0.42738
 52 O    -2.47592   -0.00054   -0.42738
 53 O    -0.00000    0.01748    2.32470
 54 O    -0.00000    0.00636   -2.99216
 55 Mo    0.00000   -0.03684    0.12923
 56 Mo    0.00000   -0.04852   -0.08990
 57 O     2.60717    0.02286   -0.26999
 58 O    -2.60717    0.02286   -0.26999
 59 O     0.00000   -0.06743    2.43340
 60 O     0.00000   -0.09269    0.10138
 61 Mo   -0.00000    0.41692    0.10782
 62 Mo    0.00000   -0.03207   -0.00838
 63 O     0.00592    0.00958    0.02678
 64 O    -0.00592    0.00958    0.02678
 65 O     0.00000   -0.01034   -0.22265
 66 O    -0.00000    0.01422    0.01596
 67 Mo    0.00000   -0.07460   -0.65891
 68 Mo   -0.00000    0.07092    0.25910
 69 O     0.03760   -0.24010    0.80928
 70 O    -0.03760   -0.24010    0.80928
 71 O    -0.00000    0.29206    0.20445
 72 N     0.00000   -0.02287    0.03417
 73 N     0.00000   -0.01299    0.06260
 74 O     0.00000   -0.12387    0.15491

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.438693   24.757496    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.052502   25.722634    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.768796   26.671989    ( 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  04:59:53  -4.47   +inf  -632.379503    3      1      
iter:   2  05:02:16  -4.66  -3.69  -632.406337    3      1      
iter:   3  05:04:38  -4.88  -2.91  -632.378008    3      1      
iter:   4  05:06:59  -5.42  -3.67  -632.379216    2      1      
iter:   5  05:09:21  -5.68  -4.52  -632.378964    2      1      
iter:   6  05:11:43  -6.04  -4.50  -632.379255    2      1      
iter:   7  05:14:05  -6.29  -4.30  -632.378961    2      1      
iter:   8  05:16:27  -6.67  -4.72  -632.379096    2      1      
iter:   9  05:18:48  -6.83  -4.88  -632.378778    2      1      
iter:  10  05:21:07  -7.20  -4.52  -632.378996    2      1      
iter:  11  05:23:30  -7.65  -5.17  -632.379038    2      1      

Converged after 11 iterations.

Dipole moment: (-59.243770, -42.874389, 0.308761) |e|*Ang

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

Kinetic:       +213.095705
Potential:     -418.824005
External:        +0.000000
XC:            -438.881818
Entropy (-ST):   -1.447069
Local:          +12.954614
--------------------------
Free energy:   -633.102573
Extrapolated:  -632.379038

Fermi level: -4.56122

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.46542    0.06162
  0   319     -4.45125    0.05551
  0   320     -4.43293    0.04824
  0   321     -4.37587    0.03010

  1   318     -4.68965    0.34808
  1   319     -4.66413    0.32744
  1   320     -4.65205    0.31674
  1   321     -4.58091    0.24403



Forces in eV/Ang:
  0 O    -0.00000    0.00776    0.75482
  1 Mo    0.00000   -0.01180   -3.03741
  2 Mo    0.00000   -0.00256    2.35139
  3 O     2.47587    0.00084   -0.42527
  4 O    -2.47587    0.00084   -0.42527
  5 O     0.00000   -0.01849    2.32867
  6 O    -0.00000    0.00112   -3.01696
  7 Mo    0.00000   -0.17467   -0.17087
  8 Mo   -0.00000    0.07728   -0.22674
  9 O     2.61418    0.01962   -0.23748
 10 O    -2.61418    0.01962   -0.23748
 11 O     0.00000   -0.03839    2.20418
 12 O    -0.00000    0.10559    0.10758
 13 Mo    0.00000   -0.05574    0.03504
 14 Mo   -0.00000    0.04670   -0.03715
 15 O     0.00207    0.00116   -0.00100
 16 O    -0.00207    0.00116   -0.00100
 17 O    -0.00000    0.05024    0.00600
 18 O    -0.00000    0.01761    0.03802
 19 Mo    0.00000   -0.02750    0.07473
 20 Mo    0.00000   -0.09337   -0.11773
 21 O    -0.07565    0.05296    0.00853
 22 O     0.07565    0.05296    0.00853
 23 O     0.00000   -0.16784    0.25514
 24 O     0.00000   -0.00184    0.75477
 25 Mo    0.00000   -0.02082   -3.07744
 26 Mo    0.00000   -0.00215    2.36093
 27 O     2.48144   -0.00036   -0.42615
 28 O    -2.48144   -0.00036   -0.42615
 29 O    -0.00000    0.01090    2.33831
 30 O     0.00000   -0.01531   -3.00009
 31 Mo   -0.00000    0.25646   -0.08205
 32 Mo    0.00000   -0.01177   -0.04453
 33 O     2.61339   -0.02741   -0.25824
 34 O    -2.61339   -0.02741   -0.25824
 35 O    -0.00000    0.03001    2.20088
 36 O     0.00000   -0.00815    0.19878
 37 Mo    0.00000   -0.36688    0.02711
 38 Mo    0.00000   -0.00229    0.01617
 39 O     0.01940   -0.00966    0.02186
 40 O    -0.01940   -0.00966    0.02186
 41 O     0.00000   -0.03529    0.30615
 42 O     0.00000   -0.00172   -0.04840
 43 Mo   -0.00000    0.08089   -0.54324
 44 Mo    0.00000    0.00246   -3.66202
 45 O     0.04739    0.24155    0.69199
 46 O    -0.04739    0.24155    0.69199
 47 O     0.00000   -0.12778    0.26685
 48 O     0.00000   -0.00471    0.74827
 49 Mo   -0.00000    0.02446   -3.06716
 50 Mo   -0.00000    0.00490    2.34364
 51 O     2.47548   -0.00054   -0.42760
 52 O    -2.47548   -0.00054   -0.42760
 53 O    -0.00000    0.01745    2.32438
 54 O    -0.00000    0.00633   -2.99283
 55 Mo    0.00000   -0.03684    0.12884
 56 Mo    0.00000   -0.04854   -0.09002
 57 O     2.60707    0.02286   -0.27017
 58 O    -2.60707    0.02286   -0.27017
 59 O     0.00000   -0.06744    2.43302
 60 O     0.00000   -0.09268    0.10119
 61 Mo   -0.00000    0.41721    0.10705
 62 Mo    0.00000   -0.03216   -0.00898
 63 O     0.00610    0.00950    0.02673
 64 O    -0.00610    0.00950    0.02673
 65 O     0.00000   -0.01027   -0.22252
 66 O    -0.00000    0.01417    0.01617
 67 Mo    0.00000   -0.07473   -0.65892
 68 Mo   -0.00000    0.07078    0.25796
 69 O     0.03783   -0.23998    0.80901
 70 O    -0.03783   -0.23998    0.80901
 71 O    -0.00000    0.29224    0.20429
 72 N     0.00000   -0.02467    0.03166
 73 N     0.00000   -0.00415    0.05883
 74 O     0.00000   -0.13357    0.17643

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.437679   24.756144    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.051237   25.721364    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.772161   26.667114    ( 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  05:36:56  -3.90   +inf  -632.394375    3      1      
iter:   2  05:39:16  -3.18  -2.90  -633.532048    2      1      
iter:   3  05:41:36  -3.56  -2.07  -632.383252    2      1      
iter:   4  05:43:57  -4.11  -3.37  -632.377279    3      1      
iter:   5  05:46:19  -4.59  -3.87  -632.378133    2      1      
iter:   6  05:48:42  -4.86  -4.20  -632.377369    2      1      
iter:   7  05:51:03  -5.29  -4.24  -632.378072    2      1      
iter:   8  05:53:25  -5.56  -4.06  -632.377671    2      1      
iter:   9  05:55:48  -5.76  -4.60  -632.377490    2      1      
iter:  10  05:58:12  -6.13  -4.38  -632.377691    2      1      
iter:  11  06:00:35  -6.43  -4.47  -632.377686    2      1      
iter:  12  06:02:55  -6.57  -4.68  -632.377410    2      1      
iter:  13  06:05:14  -6.92  -4.69  -632.377583    2      1      
iter:  14  06:07:35  -7.05  -4.93  -632.377550    2      1      
iter:  15  06:09:46  -7.33  -5.25  -632.377570    2      1      
iter:  16  06:12:06  -7.66  -5.35  -632.377596    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243799, -42.874227, 0.307369) |e|*Ang

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

Kinetic:       +213.131221
Potential:     -418.849849
External:        +0.000000
XC:            -438.889861
Entropy (-ST):   -1.447050
Local:          +12.954418
--------------------------
Free energy:   -633.101121
Extrapolated:  -632.377596

Fermi level: -4.56255

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.46676    0.06162
  0   319     -4.45259    0.05551
  0   320     -4.43433    0.04826
  0   321     -4.37721    0.03010

  1   318     -4.69094    0.34805
  1   319     -4.66548    0.32746
  1   320     -4.65337    0.31673
  1   321     -4.58230    0.24410



Forces in eV/Ang:
  0 O    -0.00000    0.00776    0.75480
  1 Mo    0.00000   -0.01177   -3.03753
  2 Mo    0.00000   -0.00258    2.35140
  3 O     2.47596    0.00084   -0.42521
  4 O    -2.47596    0.00084   -0.42521
  5 O     0.00000   -0.01849    2.32878
  6 O    -0.00000    0.00112   -3.01654
  7 Mo    0.00000   -0.17470   -0.17053
  8 Mo   -0.00000    0.07729   -0.22693
  9 O     2.61427    0.01961   -0.23742
 10 O    -2.61427    0.01961   -0.23742
 11 O     0.00000   -0.03840    2.20428
 12 O    -0.00000    0.10553    0.10754
 13 Mo    0.00000   -0.05626    0.03520
 14 Mo   -0.00000    0.04662   -0.03688
 15 O     0.00200    0.00114   -0.00110
 16 O    -0.00200    0.00114   -0.00110
 17 O    -0.00000    0.05237    0.00337
 18 O    -0.00000    0.01750    0.03804
 19 Mo    0.00000   -0.02750    0.07486
 20 Mo    0.00000   -0.09758   -0.11741
 21 O    -0.07615    0.05258    0.00832
 22 O     0.07615    0.05258    0.00832
 23 O     0.00000   -0.16772    0.25471
 24 O     0.00000   -0.00184    0.75478
 25 Mo    0.00000   -0.02087   -3.07755
 26 Mo    0.00000   -0.00214    2.36095
 27 O     2.48153   -0.00036   -0.42610
 28 O    -2.48153   -0.00036   -0.42610
 29 O    -0.00000    0.01089    2.33839
 30 O     0.00000   -0.01535   -2.99969
 31 Mo   -0.00000    0.25648   -0.08176
 32 Mo    0.00000   -0.01175   -0.04457
 33 O     2.61347   -0.02742   -0.25823
 34 O    -2.61347   -0.02742   -0.25823
 35 O    -0.00000    0.03001    2.20096
 36 O     0.00000   -0.00820    0.19873
 37 Mo    0.00000   -0.36706    0.02780
 38 Mo    0.00000   -0.00234    0.01643
 39 O     0.01936   -0.00965    0.02181
 40 O    -0.01936   -0.00965    0.02181
 41 O     0.00000   -0.03570    0.30790
 42 O     0.00000   -0.00151   -0.04858
 43 Mo   -0.00000    0.08082   -0.54330
 44 Mo    0.00000    0.00217   -3.65622
 45 O     0.04806    0.24226    0.69144
 46 O    -0.04806    0.24226    0.69144
 47 O     0.00000   -0.12735    0.26660
 48 O     0.00000   -0.00472    0.74827
 49 Mo   -0.00000    0.02448   -3.06727
 50 Mo   -0.00000    0.00491    2.34365
 51 O     2.47557   -0.00054   -0.42755
 52 O    -2.47557   -0.00054   -0.42755
 53 O    -0.00000    0.01745    2.32445
 54 O    -0.00000    0.00638   -2.99241
 55 Mo    0.00000   -0.03681    0.12915
 56 Mo    0.00000   -0.04853   -0.09029
 57 O     2.60713    0.02286   -0.27014
 58 O    -2.60713    0.02286   -0.27014
 59 O     0.00000   -0.06742    2.43324
 60 O     0.00000   -0.09255    0.10122
 61 Mo   -0.00000    0.41733    0.10734
 62 Mo    0.00000   -0.03205   -0.00883
 63 O     0.00613    0.00951    0.02673
 64 O    -0.00613    0.00951    0.02673
 65 O     0.00000   -0.01043   -0.22240
 66 O    -0.00000    0.01427    0.01640
 67 Mo    0.00000   -0.07481   -0.65852
 68 Mo   -0.00000    0.07080    0.25851
 69 O     0.03780   -0.23998    0.80930
 70 O    -0.03780   -0.23998    0.80930
 71 O    -0.00000    0.29187    0.20386
 72 N     0.00000   -0.02798    0.03648
 73 N     0.00000   -0.00111    0.04978
 74 O     0.00000   -0.14275    0.20817

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.436043   24.754146    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.049837   25.719351    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.776921   26.660447    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:20:42  -3.65   +inf  -632.379101    3      1      
iter:   2  06:23:03  -3.61  -3.14  -632.775320    3      1      
iter:   3  06:25:24  -3.97  -2.30  -632.377177    3      1      
iter:   4  06:27:46  -4.51  -3.71  -632.374830    3      1      
iter:   5  06:30:08  -4.85  -3.93  -632.375339    2      1      
iter:   6  06:32:29  -5.17  -4.13  -632.375383    3      1      
iter:   7  06:34:51  -5.54  -4.26  -632.375178    2      1      
iter:   8  06:37:15  -5.79  -4.53  -632.375121    2      1      
iter:   9  06:39:39  -6.07  -4.29  -632.375360    2      1      
iter:  10  06:42:01  -6.44  -4.58  -632.375079    2      1      
iter:  11  06:44:22  -6.80  -4.58  -632.375358    2      1      
iter:  12  06:46:45  -7.02  -4.69  -632.375319    2      1      
iter:  13  06:49:09  -7.12  -4.61  -632.375267    2      1      
iter:  14  06:51:31  -7.34  -4.98  -632.375235    2      1      
iter:  15  06:53:49  -7.61  -5.28  -632.375271    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243801, -42.873924, 0.305761) |e|*Ang

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

Kinetic:       +213.157378
Potential:     -418.868877
External:        +0.000000
XC:            -438.894975
Entropy (-ST):   -1.447010
Local:          +12.954708
--------------------------
Free energy:   -633.098776
Extrapolated:  -632.375271

Fermi level: -4.56408

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.46832    0.06163
  0   319     -4.45407    0.05549
  0   320     -4.43582    0.04824
  0   321     -4.37870    0.03009

  1   318     -4.69253    0.34810
  1   319     -4.66697    0.32742
  1   320     -4.65488    0.31670
  1   321     -4.58380    0.24406



Forces in eV/Ang:
  0 O    -0.00000    0.00776    0.75489
  1 Mo    0.00000   -0.01174   -3.03740
  2 Mo    0.00000   -0.00258    2.35167
  3 O     2.47591    0.00084   -0.42510
  4 O    -2.47591    0.00084   -0.42510
  5 O     0.00000   -0.01845    2.32879
  6 O    -0.00000    0.00112   -3.01646
  7 Mo    0.00000   -0.17471   -0.17049
  8 Mo   -0.00000    0.07731   -0.22683
  9 O     2.61416    0.01961   -0.23737
 10 O    -2.61416    0.01961   -0.23737
 11 O     0.00000   -0.03839    2.20425
 12 O    -0.00000    0.10560    0.10761
 13 Mo    0.00000   -0.05693    0.03526
 14 Mo   -0.00000    0.04658   -0.03681
 15 O     0.00199    0.00112   -0.00111
 16 O    -0.00199    0.00112   -0.00111
 17 O    -0.00000    0.05557    0.00008
 18 O    -0.00000    0.01746    0.03806
 19 Mo    0.00000   -0.02747    0.07547
 20 Mo    0.00000   -0.10479   -0.11930
 21 O    -0.07671    0.05191    0.00707
 22 O     0.07671    0.05191    0.00707
 23 O     0.00000   -0.16776    0.25380
 24 O     0.00000   -0.00184    0.75492
 25 Mo    0.00000   -0.02095   -3.07744
 26 Mo    0.00000   -0.00214    2.36123
 27 O     2.48147   -0.00037   -0.42599
 28 O    -2.48147   -0.00037   -0.42599
 29 O    -0.00000    0.01089    2.33835
 30 O     0.00000   -0.01536   -2.99961
 31 Mo   -0.00000    0.25647   -0.08172
 32 Mo    0.00000   -0.01173   -0.04432
 33 O     2.61340   -0.02744   -0.25818
 34 O    -2.61340   -0.02744   -0.25818
 35 O    -0.00000    0.03002    2.20103
 36 O     0.00000   -0.00826    0.19880
 37 Mo    0.00000   -0.36769    0.02782
 38 Mo    0.00000   -0.00232    0.01655
 39 O     0.01927   -0.00962    0.02184
 40 O    -0.01927   -0.00962    0.02184
 41 O     0.00000   -0.03625    0.30678
 42 O     0.00000   -0.00149   -0.04877
 43 Mo   -0.00000    0.08082   -0.54309
 44 Mo    0.00000    0.00231   -3.65946
 45 O     0.04915    0.24312    0.69007
 46 O    -0.04915    0.24312    0.69007
 47 O     0.00000   -0.12705    0.26588
 48 O     0.00000   -0.00473    0.74837
 49 Mo   -0.00000    0.02453   -3.06715
 50 Mo   -0.00000    0.00491    2.34392
 51 O     2.47551   -0.00054   -0.42744
 52 O    -2.47551   -0.00054   -0.42744
 53 O    -0.00000    0.01741    2.32443
 54 O    -0.00000    0.00638   -2.99232
 55 Mo    0.00000   -0.03680    0.12920
 56 Mo    0.00000   -0.04851   -0.09026
 57 O     2.60703    0.02289   -0.27008
 58 O    -2.60703    0.02289   -0.27008
 59 O     0.00000   -0.06743    2.43330
 60 O     0.00000   -0.09248    0.10149
 61 Mo   -0.00000    0.41793    0.10681
 62 Mo    0.00000   -0.03204   -0.00900
 63 O     0.00609    0.00947    0.02676
 64 O    -0.00609    0.00947    0.02676
 65 O     0.00000   -0.01066   -0.22206
 66 O    -0.00000    0.01434    0.01667
 67 Mo    0.00000   -0.07501   -0.65777
 68 Mo   -0.00000    0.07088    0.25737
 69 O     0.03798   -0.23975    0.80937
 70 O    -0.03798   -0.23975    0.80937
 71 O    -0.00000    0.29172    0.20324
 72 N     0.00000   -0.01948    0.05803
 73 N    -0.00000    0.00785    0.03599
 74 O     0.00000   -0.16499    0.24066

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.430466   24.747761    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.046010   25.712224    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.792515   26.638150    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:10:55  -2.63   +inf  -632.397271    3      1      
iter:   2  07:13:17  -2.85  -2.79  -634.025099    3      1      
iter:   3  07:15:37  -3.25  -1.99  -632.369059    3      1      
iter:   4  07:18:01  -3.80  -3.61  -632.367903    3      1      
iter:   5  07:20:24  -3.91  -3.79  -632.368083    2      1      
iter:   6  07:22:45  -4.25  -3.56  -632.365884    3      1      
iter:   7  07:25:07  -4.84  -3.52  -632.369250    3      1      
iter:   8  07:27:28  -5.19  -3.58  -632.367583    2      1      
iter:   9  07:29:51  -5.21  -3.99  -632.366503    3      1      
iter:  10  07:32:14  -5.25  -3.63  -632.368624    2      1      
iter:  11  07:34:36  -5.56  -3.65  -632.367357    3      1      
iter:  12  07:36:59  -5.93  -4.21  -632.366633    2      1      
iter:  13  07:39:21  -6.00  -4.22  -632.366734    2      1      
iter:  14  07:41:43  -6.21  -4.21  -632.367058    2      1      
iter:  15  07:44:03  -6.67  -4.52  -632.366941    2      1      
iter:  16  07:46:22  -7.05  -4.85  -632.366939    2      1      
iter:  17  07:48:44  -7.19  -4.85  -632.366960    2      1      
iter:  18  07:51:02  -7.14  -4.93  -632.367128    2      1      
iter:  19  07:53:23  -7.32  -4.71  -632.366882    2      1      
iter:  20  07:55:43  -7.68  -4.67  -632.366966    2      1      

Converged after 20 iterations.

Dipole moment: (-59.243830, -42.872901, 0.299687) |e|*Ang

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

Kinetic:       +213.214371
Potential:     -418.903374
External:        +0.000000
XC:            -438.911445
Entropy (-ST):   -1.447060
Local:          +12.957012
--------------------------
Free energy:   -633.090496
Extrapolated:  -632.366966

Fermi level: -4.56956

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.47374    0.06161
  0   319     -4.45955    0.05549
  0   320     -4.44161    0.04836
  0   321     -4.38417    0.03009

  1   318     -4.69788    0.34800
  1   319     -4.67254    0.32750
  1   320     -4.66032    0.31667
  1   321     -4.58952    0.24433



Forces in eV/Ang:
  0 O    -0.00000    0.00777    0.75504
  1 Mo    0.00000   -0.01165   -3.03713
  2 Mo    0.00000   -0.00261    2.35253
  3 O     2.47637    0.00085   -0.42491
  4 O    -2.47637    0.00085   -0.42491
  5 O     0.00000   -0.01836    2.32925
  6 O    -0.00000    0.00114   -3.01654
  7 Mo    0.00000   -0.17474   -0.17049
  8 Mo   -0.00000    0.07737   -0.22662
  9 O     2.61425    0.01961   -0.23731
 10 O    -2.61425    0.01961   -0.23731
 11 O     0.00000   -0.03841    2.20387
 12 O    -0.00000    0.10578    0.10735
 13 Mo    0.00000   -0.05897    0.03568
 14 Mo   -0.00000    0.04648   -0.03625
 15 O     0.00177    0.00101   -0.00141
 16 O    -0.00177    0.00101   -0.00141
 17 O    -0.00000    0.06608   -0.01165
 18 O    -0.00000    0.01738    0.03766
 19 Mo    0.00000   -0.02664    0.07815
 20 Mo    0.00000   -0.12792   -0.12197
 21 O    -0.07938    0.04968    0.00459
 22 O     0.07938    0.04968    0.00459
 23 O     0.00000   -0.16734    0.25071
 24 O     0.00000   -0.00185    0.75522
 25 Mo    0.00000   -0.02121   -3.07725
 26 Mo    0.00000   -0.00211    2.36209
 27 O     2.48193   -0.00038   -0.42581
 28 O    -2.48193   -0.00038   -0.42581
 29 O    -0.00000    0.01089    2.33858
 30 O     0.00000   -0.01544   -2.99969
 31 Mo   -0.00000    0.25643   -0.08168
 32 Mo    0.00000   -0.01166   -0.04357
 33 O     2.61356   -0.02750   -0.25818
 34 O    -2.61356   -0.02750   -0.25818
 35 O    -0.00000    0.03001    2.20092
 36 O     0.00000   -0.00837    0.19818
 37 Mo    0.00000   -0.36935    0.02905
 38 Mo    0.00000   -0.00219    0.01711
 39 O     0.01888   -0.00953    0.02165
 40 O    -0.01888   -0.00953    0.02165
 41 O     0.00000   -0.03784    0.31068
 42 O     0.00000   -0.00118   -0.05022
 43 Mo   -0.00000    0.08031   -0.54107
 44 Mo    0.00000    0.00155   -3.64890
 45 O     0.05135    0.24673    0.68639
 46 O    -0.05135    0.24673    0.68639
 47 O     0.00000   -0.12618    0.26411
 48 O     0.00000   -0.00475    0.74855
 49 Mo   -0.00000    0.02470   -3.06689
 50 Mo   -0.00000    0.00491    2.34474
 51 O     2.47597   -0.00054   -0.42725
 52 O    -2.47597   -0.00054   -0.42725
 53 O    -0.00000    0.01732    2.32482
 54 O    -0.00000    0.00644   -2.99235
 55 Mo    0.00000   -0.03677    0.12924
 56 Mo    0.00000   -0.04845   -0.09033
 57 O     2.60707    0.02296   -0.27005
 58 O    -2.60707    0.02296   -0.27005
 59 O     0.00000   -0.06740    2.43326
 60 O     0.00000   -0.09230    0.10174
 61 Mo   -0.00000    0.41953    0.10615
 62 Mo    0.00000   -0.03209   -0.00933
 63 O     0.00581    0.00945    0.02657
 64 O    -0.00581    0.00945    0.02657
 65 O     0.00000   -0.01180   -0.22083
 66 O    -0.00000    0.01452    0.01652
 67 Mo    0.00000   -0.07568   -0.65335
 68 Mo   -0.00000    0.07135    0.25554
 69 O     0.03729   -0.23973    0.80905
 70 O    -0.03729   -0.23973    0.80905
 71 O    -0.00000    0.29103    0.20136
 72 N     0.00000   -0.02826    0.06869
 73 N    -0.00000    0.06613    0.02470
 74 O     0.00000   -0.11291    0.27379

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.424429   24.742066    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.043533   25.705663    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.807602   26.617841    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:17:45  -2.68   +inf  -632.374075    2      1      
iter:   2  08:20:08  -3.23  -3.06  -632.773482    3      1      
iter:   3  08:22:28  -3.61  -2.26  -632.360123    3      1      
iter:   4  08:24:51  -3.86  -3.78  -632.358599    2      1      
iter:   5  08:27:15  -4.05  -3.91  -632.361985    2      1      
iter:   6  08:29:36  -4.62  -3.50  -632.358586    2      1      
iter:   7  08:31:58  -5.05  -3.86  -632.359004    3      1      
iter:   8  08:34:21  -5.40  -3.92  -632.358615    3      1      
iter:   9  08:36:43  -5.44  -4.02  -632.359899    3      1      
iter:  10  08:39:05  -5.40  -3.78  -632.358476    3      1      
iter:  11  08:41:27  -5.75  -3.78  -632.358723    2      1      
iter:  12  08:43:49  -5.78  -4.17  -632.359232    2      1      
iter:  13  08:46:11  -6.28  -4.06  -632.358774    2      1      
iter:  14  08:48:34  -6.41  -4.43  -632.358794    2      1      
iter:  15  08:50:55  -6.85  -4.72  -632.359161    2      1      
iter:  16  08:53:16  -7.03  -4.30  -632.358867    2      1      
iter:  17  08:55:35  -7.49  -4.96  -632.358844    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243845, -42.871128, 0.293740) |e|*Ang

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

Kinetic:       +213.146534
Potential:     -418.843734
External:        +0.000000
XC:            -438.894543
Entropy (-ST):   -1.446868
Local:          +12.956333
--------------------------
Free energy:   -633.082278
Extrapolated:  -632.358844

Fermi level: -4.57548

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.47980    0.06167
  0   319     -4.46536    0.05545
  0   320     -4.44737    0.04830
  0   321     -4.39000    0.03007

  1   318     -4.70409    0.34822
  1   319     -4.67841    0.32746
  1   320     -4.66622    0.31665
  1   321     -4.59532    0.24419



Forces in eV/Ang:
  0 O    -0.00000    0.00779    0.75508
  1 Mo    0.00000   -0.01158   -3.03781
  2 Mo    0.00000   -0.00263    2.35166
  3 O     2.47598    0.00086   -0.42501
  4 O    -2.47598    0.00086   -0.42501
  5 O     0.00000   -0.01825    2.32971
  6 O    -0.00000    0.00117   -3.01676
  7 Mo    0.00000   -0.17481   -0.17017
  8 Mo   -0.00000    0.07741   -0.22612
  9 O     2.61423    0.01961   -0.23674
 10 O    -2.61423    0.01961   -0.23674
 11 O     0.00000   -0.03841    2.20441
 12 O    -0.00000    0.10593    0.10791
 13 Mo    0.00000   -0.06125    0.03626
 14 Mo   -0.00000    0.04634   -0.03568
 15 O     0.00189    0.00100   -0.00101
 16 O    -0.00189    0.00100   -0.00101
 17 O    -0.00000    0.07640   -0.02218
 18 O    -0.00000    0.01725    0.03795
 19 Mo    0.00000   -0.02671    0.08099
 20 Mo    0.00000   -0.15064   -0.12738
 21 O    -0.08113    0.04747    0.00078
 22 O     0.08113    0.04747    0.00078
 23 O     0.00000   -0.16779    0.24741
 24 O     0.00000   -0.00185    0.75540
 25 Mo    0.00000   -0.02147   -3.07804
 26 Mo    0.00000   -0.00209    2.36122
 27 O     2.48154   -0.00038   -0.42592
 28 O    -2.48154   -0.00038   -0.42592
 29 O    -0.00000    0.01087    2.33878
 30 O     0.00000   -0.01547   -2.99993
 31 Mo   -0.00000    0.25643   -0.08129
 32 Mo    0.00000   -0.01158   -0.04253
 33 O     2.61362   -0.02756   -0.25764
 34 O    -2.61362   -0.02756   -0.25764
 35 O    -0.00000    0.03000    2.20171
 36 O     0.00000   -0.00856    0.19843
 37 Mo    0.00000   -0.37037    0.03006
 38 Mo    0.00000   -0.00203    0.01752
 39 O     0.01895   -0.00944    0.02230
 40 O    -0.01895   -0.00944    0.02230
 41 O     0.00000   -0.03921    0.31191
 42 O     0.00000   -0.00078   -0.05048
 43 Mo   -0.00000    0.08061   -0.53979
 44 Mo    0.00000    0.00142   -3.65619
 45 O     0.05296    0.24970    0.68271
 46 O    -0.05296    0.24970    0.68271
 47 O     0.00000   -0.12492    0.26143
 48 O     0.00000   -0.00478    0.74863
 49 Mo   -0.00000    0.02488   -3.06758
 50 Mo   -0.00000    0.00492    2.34385
 51 O     2.47558   -0.00054   -0.42734
 52 O    -2.47558   -0.00054   -0.42734
 53 O    -0.00000    0.01721    2.32523
 54 O    -0.00000    0.00643   -2.99253
 55 Mo    0.00000   -0.03671    0.12963
 56 Mo    0.00000   -0.04839   -0.09005
 57 O     2.60696    0.02303   -0.26950
 58 O    -2.60696    0.02303   -0.26950
 59 O     0.00000   -0.06738    2.43387
 60 O     0.00000   -0.09195    0.10293
 61 Mo   -0.00000    0.42110    0.10542
 62 Mo    0.00000   -0.03217   -0.00989
 63 O     0.00610    0.00933    0.02737
 64 O    -0.00610    0.00933    0.02737
 65 O     0.00000   -0.01302   -0.21971
 66 O    -0.00000    0.01462    0.01750
 67 Mo    0.00000   -0.07604   -0.64991
 68 Mo   -0.00000    0.07080    0.25178
 69 O     0.03730   -0.23930    0.80863
 70 O    -0.03730   -0.23930    0.80863
 71 O    -0.00000    0.29018    0.19894
 72 N    -0.00000    0.05143    0.14981
 73 N    -0.00000    0.04192   -0.08174
 74 O     0.00000   -0.14758    0.35134

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.420230   24.737412    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.044199   25.697650    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.819212   26.600568    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:19:43  -2.85   +inf  -632.358816    3      1      
iter:   2  09:22:05  -3.41  -3.12  -632.708266    3      1      
iter:   3  09:24:27  -3.76  -2.32  -632.352511    3      1      
iter:   4  09:26:48  -4.26  -3.47  -632.357693    3      1      
iter:   5  09:29:12  -4.30  -3.41  -632.351942    3      1      
iter:   6  09:31:35  -4.68  -3.65  -632.352961    3      1      
iter:   7  09:33:57  -5.08  -3.92  -632.352421    2      1      
iter:   8  09:36:18  -5.25  -4.26  -632.352405    3      1      
iter:   9  09:38:40  -5.47  -4.51  -632.352442    2      1      
iter:  10  09:41:03  -5.74  -4.49  -632.352817    2      1      
iter:  11  09:43:26  -6.05  -4.16  -632.351647    2      1      
iter:  12  09:45:48  -6.19  -3.96  -632.352336    2      1      
iter:  13  09:48:12  -6.71  -4.70  -632.352385    2      1      
iter:  14  09:50:35  -6.94  -4.49  -632.352381    2      1      
iter:  15  09:52:57  -6.86  -4.91  -632.352284    2      1      
iter:  16  09:55:19  -7.22  -4.66  -632.352380    2      1      
iter:  17  09:57:38  -7.57  -5.19  -632.352265    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243899, -42.871336, 0.291204) |e|*Ang

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

Kinetic:       +213.249640
Potential:     -418.912185
External:        +0.000000
XC:            -438.922072
Entropy (-ST):   -1.447028
Local:          +12.955866
--------------------------
Free energy:   -633.075779
Extrapolated:  -632.352265

Fermi level: -4.57742

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.48152    0.06158
  0   319     -4.46745    0.05551
  0   320     -4.44987    0.04851
  0   321     -4.39202    0.03009

  1   318     -4.70583    0.34807
  1   319     -4.68052    0.32761
  1   320     -4.66815    0.31665
  1   321     -4.59773    0.24472



Forces in eV/Ang:
  0 O    -0.00000    0.00780    0.75481
  1 Mo    0.00000   -0.01154   -3.03715
  2 Mo    0.00000   -0.00265    2.35299
  3 O     2.47717    0.00087   -0.42470
  4 O    -2.47717    0.00087   -0.42470
  5 O     0.00000   -0.01823    2.33001
  6 O    -0.00000    0.00117   -3.01619
  7 Mo    0.00000   -0.17478   -0.16977
  8 Mo   -0.00000    0.07742   -0.22584
  9 O     2.61441    0.01959   -0.23689
 10 O    -2.61441    0.01959   -0.23689
 11 O     0.00000   -0.03841    2.20400
 12 O    -0.00000    0.10596    0.10763
 13 Mo    0.00000   -0.06160    0.03723
 14 Mo   -0.00000    0.04622   -0.03537
 15 O     0.00165    0.00086   -0.00139
 16 O    -0.00165    0.00086   -0.00139
 17 O    -0.00000    0.08283   -0.03326
 18 O    -0.00000    0.01731    0.03751
 19 Mo    0.00000   -0.02622    0.08324
 20 Mo    0.00000   -0.16901   -0.13299
 21 O    -0.08245    0.04595    0.00014
 22 O     0.08245    0.04595    0.00014
 23 O     0.00000   -0.16744    0.24698
 24 O     0.00000   -0.00186    0.75522
 25 Mo    0.00000   -0.02159   -3.07740
 26 Mo    0.00000   -0.00207    2.36257
 27 O     2.48273   -0.00039   -0.42562
 28 O    -2.48273   -0.00039   -0.42562
 29 O    -0.00000    0.01088    2.33902
 30 O     0.00000   -0.01555   -2.99933
 31 Mo   -0.00000    0.25640   -0.08092
 32 Mo    0.00000   -0.01161   -0.04181
 33 O     2.61381   -0.02760   -0.25787
 34 O    -2.61381   -0.02760   -0.25787
 35 O    -0.00000    0.02998    2.20139
 36 O     0.00000   -0.00853    0.19767
 37 Mo    0.00000   -0.37160    0.03155
 38 Mo    0.00000   -0.00205    0.01792
 39 O     0.01875   -0.00935    0.02197
 40 O    -0.01875   -0.00935    0.02197
 41 O     0.00000   -0.04036    0.31860
 42 O     0.00000   -0.00081   -0.05148
 43 Mo   -0.00000    0.08015   -0.53830
 44 Mo    0.00000    0.00502   -3.64314
 45 O     0.05214    0.25162    0.68326
 46 O    -0.05214    0.25162    0.68326
 47 O     0.00000   -0.12461    0.26159
 48 O     0.00000   -0.00478    0.74838
 49 Mo   -0.00000    0.02496   -3.06691
 50 Mo   -0.00000    0.00491    2.34517
 51 O     2.47677   -0.00054   -0.42703
 52 O    -2.47677   -0.00054   -0.42703
 53 O    -0.00000    0.01718    2.32551
 54 O    -0.00000    0.00651   -2.99193
 55 Mo    0.00000   -0.03669    0.12996
 56 Mo    0.00000   -0.04834   -0.09005
 57 O     2.60707    0.02308   -0.26969
 58 O    -2.60707    0.02308   -0.26969
 59 O     0.00000   -0.06737    2.43381
 60 O     0.00000   -0.09182    0.10285
 61 Mo   -0.00000    0.42230    0.10538
 62 Mo    0.00000   -0.03204   -0.00958
 63 O     0.00585    0.00940    0.02697
 64 O    -0.00585    0.00940    0.02697
 65 O     0.00000   -0.01411   -0.21871
 66 O    -0.00000    0.01465    0.01714
 67 Mo    0.00000   -0.07588   -0.64640
 68 Mo   -0.00000    0.07138    0.25162
 69 O     0.03669   -0.23933    0.80850
 70 O    -0.03669   -0.23933    0.80850
 71 O    -0.00000    0.28964    0.19858
 72 N     0.00000    0.00098    0.10276
 73 N    -0.00000    0.02689   -0.10847
 74 O     0.00000   -0.13832    0.30304

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.414557   24.731953    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.044150   25.689161    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.830274   26.584055    ( 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  10:21:54  -2.83   +inf  -632.489474    3      1      
iter:   2  10:24:16  -2.46  -2.52  -637.807530    3      1      
iter:   3  10:26:37  -2.77  -1.74  -632.447560    4      1      
iter:   4  10:29:00  -3.42  -2.61  -632.355042    3      1      
iter:   5  10:31:24  -4.02  -3.27  -632.352984    3      1      
iter:   6  10:33:48  -4.06  -3.23  -632.347124    3      1      
iter:   7  10:36:10  -4.54  -3.89  -632.347092    2      1      
iter:   8  10:38:32  -4.64  -3.99  -632.346049    2      1      
iter:   9  10:40:55  -4.94  -4.15  -632.347374    2      1      
iter:  10  10:43:18  -5.24  -3.82  -632.346224    2      1      
iter:  11  10:45:40  -5.67  -4.08  -632.345921    3      1      
iter:  12  10:48:03  -5.78  -3.82  -632.345882    2      1      
iter:  13  10:50:25  -5.79  -4.09  -632.346392    2      1      
iter:  14  10:52:48  -6.11  -4.28  -632.345821    2      1      
iter:  15  10:55:08  -6.30  -4.22  -632.346039    2      1      
iter:  16  10:57:30  -6.49  -4.78  -632.346170    2      1      
iter:  17  10:59:49  -6.82  -4.47  -632.346248    2      1      
iter:  18  11:02:12  -7.08  -4.57  -632.346068    2      1      
iter:  19  11:04:27  -7.28  -5.06  -632.346181    2      1      
iter:  20  11:06:33  -7.45  -4.79  -632.346143    2      1      

Converged after 20 iterations.

Dipole moment: (-59.243927, -42.871034, 0.287426) |e|*Ang

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

Kinetic:       +213.187086
Potential:     -418.858099
External:        +0.000000
XC:            -438.906545
Entropy (-ST):   -1.446650
Local:          +12.954739
--------------------------
Free energy:   -633.069468
Extrapolated:  -632.346143

Fermi level: -4.58145

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.48581    0.06169
  0   319     -4.47129    0.05543
  0   320     -4.45324    0.04826
  0   321     -4.39591    0.03005

  1   318     -4.71053    0.34856
  1   319     -4.68431    0.32739
  1   320     -4.67217    0.31663
  1   321     -4.60123    0.24413



Forces in eV/Ang:
  0 O    -0.00000    0.00784    0.75582
  1 Mo    0.00000   -0.01151   -3.03723
  2 Mo    0.00000   -0.00265    2.35213
  3 O     2.47602    0.00088   -0.42499
  4 O    -2.47602    0.00088   -0.42499
  5 O     0.00000   -0.01814    2.32917
  6 O    -0.00000    0.00119   -3.01666
  7 Mo    0.00000   -0.17482   -0.17037
  8 Mo   -0.00000    0.07742   -0.22649
  9 O     2.61405    0.01957   -0.23723
 10 O    -2.61405    0.01957   -0.23723
 11 O     0.00000   -0.03836    2.20394
 12 O    -0.00000    0.10606    0.10739
 13 Mo    0.00000   -0.06220    0.03812
 14 Mo   -0.00000    0.04616   -0.03499
 15 O     0.00190    0.00077   -0.00162
 16 O    -0.00190    0.00077   -0.00162
 17 O    -0.00000    0.09053   -0.04596
 18 O    -0.00000    0.01724    0.03780
 19 Mo    0.00000   -0.02655    0.08333
 20 Mo    0.00000   -0.19095   -0.14337
 21 O    -0.08261    0.04413   -0.00315
 22 O     0.08261    0.04413   -0.00315
 23 O     0.00000   -0.16792    0.24560
 24 O     0.00000   -0.00188    0.75633
 25 Mo    0.00000   -0.02177   -3.07753
 26 Mo    0.00000   -0.00208    2.36169
 27 O     2.48158   -0.00039   -0.42592
 28 O    -2.48158   -0.00039   -0.42592
 29 O    -0.00000    0.01089    2.33807
 30 O     0.00000   -0.01551   -2.99982
 31 Mo   -0.00000    0.25643   -0.08139
 32 Mo    0.00000   -0.01160   -0.04196
 33 O     2.61349   -0.02763   -0.25823
 34 O    -2.61349   -0.02763   -0.25823
 35 O    -0.00000    0.02999    2.20154
 36 O     0.00000   -0.00845    0.19717
 37 Mo    0.00000   -0.37297    0.03228
 38 Mo    0.00000   -0.00200    0.01767
 39 O     0.01900   -0.00909    0.02210
 40 O    -0.01900   -0.00909    0.02210
 41 O     0.00000   -0.04139    0.31748
 42 O     0.00000   -0.00064   -0.05133
 43 Mo   -0.00000    0.08141   -0.53929
 44 Mo    0.00000    0.00922   -3.66127
 45 O     0.05385    0.25238    0.68338
 46 O    -0.05385    0.25238    0.68338
 47 O     0.00000   -0.12441    0.26017
 48 O     0.00000   -0.00480    0.74941
 49 Mo   -0.00000    0.02511   -3.06698
 50 Mo   -0.00000    0.00492    2.34429
 51 O     2.47562   -0.00054   -0.42732
 52 O    -2.47562   -0.00054   -0.42732
 53 O    -0.00000    0.01709    2.32470
 54 O    -0.00000    0.00642   -2.99238
 55 Mo    0.00000   -0.03666    0.12950
 56 Mo    0.00000   -0.04828   -0.09078
 57 O     2.60664    0.02313   -0.27002
 58 O    -2.60664    0.02313   -0.27002
 59 O     0.00000   -0.06744    2.43378
 60 O     0.00000   -0.09160    0.10313
 61 Mo   -0.00000    0.42394    0.10453
 62 Mo    0.00000   -0.03212   -0.01023
 63 O     0.00628    0.00920    0.02721
 64 O    -0.00628    0.00920    0.02721
 65 O     0.00000   -0.01517   -0.21814
 66 O    -0.00000    0.01478    0.01783
 67 Mo    0.00000   -0.07660   -0.64590
 68 Mo   -0.00000    0.07085    0.24865
 69 O     0.03853   -0.23780    0.80972
 70 O    -0.03853   -0.23780    0.80972
 71 O    -0.00000    0.28962    0.19710
 72 N    -0.00000    0.00882    0.15709
 73 N    -0.00000    0.04222   -0.07836
 74 O     0.00000   -0.19179    0.25823

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.409656   24.728050    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.044756   25.680973    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.839317   26.566858    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:24:17  -2.88   +inf  -632.381570    3      1      
iter:   2  11:26:40  -2.84  -2.74  -634.369486    3      1      
iter:   3  11:29:02  -3.22  -1.95  -632.341467    3      1      
iter:   4  11:31:24  -3.90  -3.49  -632.348295    3      1      
iter:   5  11:33:45  -4.10  -3.28  -632.339914    3      1      
iter:   6  11:36:06  -4.27  -3.48  -632.339623    3      1      
iter:   7  11:38:35  -4.86  -3.50  -632.341302    3      1      
iter:   8  11:40:55  -5.12  -3.68  -632.340579    2      1      
iter:   9  11:43:15  -5.30  -3.88  -632.339487    2      1      
iter:  10  11:45:38  -5.41  -4.04  -632.341305    2      1      
iter:  11  11:48:01  -5.54  -3.77  -632.340284    2      1      
iter:  12  11:50:23  -5.83  -3.94  -632.339876    2      1      
iter:  13  11:52:46  -6.00  -4.41  -632.339516    2      1      
iter:  14  11:55:09  -6.21  -4.29  -632.339763    2      1      
iter:  15  11:57:32  -6.61  -4.82  -632.339672    2      1      
iter:  16  11:59:52  -6.79  -4.64  -632.339828    2      1      
iter:  17  12:02:12  -7.07  -4.76  -632.339656    2      1      
iter:  18  12:04:32  -7.37  -4.67  -632.339808    2      1      
iter:  19  12:07:01  -7.53  -5.09  -632.339698    2      1      

Converged after 19 iterations.

Dipole moment: (-59.243972, -42.872680, 0.288662) |e|*Ang

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

Kinetic:       +213.467092
Potential:     -419.066860
External:        +0.000000
XC:            -438.969424
Entropy (-ST):   -1.446933
Local:          +12.952960
--------------------------
Free energy:   -633.063165
Extrapolated:  -632.339698

Fermi level: -4.57991

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.48400    0.06157
  0   319     -4.46994    0.05551
  0   320     -4.45239    0.04853
  0   321     -4.39449    0.03008

  1   318     -4.70864    0.34831
  1   319     -4.68307    0.32765
  1   320     -4.67064    0.31664
  1   321     -4.60025    0.24474



Forces in eV/Ang:
  0 O    -0.00000    0.00784    0.75465
  1 Mo    0.00000   -0.01148   -3.03720
  2 Mo    0.00000   -0.00268    2.35275
  3 O     2.47706    0.00088   -0.42466
  4 O    -2.47706    0.00088   -0.42466
  5 O     0.00000   -0.01813    2.32990
  6 O    -0.00000    0.00118   -3.01644
  7 Mo    0.00000   -0.17478   -0.16995
  8 Mo   -0.00000    0.07745   -0.22620
  9 O     2.61449    0.01956   -0.23694
 10 O    -2.61449    0.01956   -0.23694
 11 O     0.00000   -0.03840    2.20374
 12 O    -0.00000    0.10599    0.10727
 13 Mo    0.00000   -0.06246    0.03907
 14 Mo   -0.00000    0.04601   -0.03453
 15 O     0.00165    0.00067   -0.00184
 16 O    -0.00165    0.00067   -0.00184
 17 O    -0.00000    0.09568   -0.05530
 18 O    -0.00000    0.01732    0.03776
 19 Mo    0.00000   -0.02623    0.08444
 20 Mo    0.00000   -0.20756   -0.15604
 21 O    -0.08367    0.04253   -0.00356
 22 O     0.08367    0.04253   -0.00356
 23 O     0.00000   -0.16759    0.24646
 24 O     0.00000   -0.00188    0.75524
 25 Mo    0.00000   -0.02188   -3.07755
 26 Mo    0.00000   -0.00205    2.36232
 27 O     2.48261   -0.00039   -0.42560
 28 O    -2.48261   -0.00039   -0.42560
 29 O    -0.00000    0.01090    2.33871
 30 O     0.00000   -0.01561   -2.99961
 31 Mo   -0.00000    0.25639   -0.08107
 32 Mo    0.00000   -0.01165   -0.04127
 33 O     2.61394   -0.02767   -0.25803
 34 O    -2.61394   -0.02767   -0.25803
 35 O    -0.00000    0.02997    2.20138
 36 O     0.00000   -0.00849    0.19640
 37 Mo    0.00000   -0.37393    0.03408
 38 Mo    0.00000   -0.00200    0.01847
 39 O     0.01884   -0.00910    0.02195
 40 O    -0.01884   -0.00910    0.02195
 41 O     0.00000   -0.04246    0.32298
 42 O     0.00000   -0.00071   -0.05219
 43 Mo   -0.00000    0.08089   -0.53939
 44 Mo    0.00000    0.01429   -3.65038
 45 O     0.05155    0.25409    0.68432
 46 O    -0.05155    0.25409    0.68432
 47 O     0.00000   -0.12428    0.26064
 48 O     0.00000   -0.00481    0.74825
 49 Mo   -0.00000    0.02519   -3.06697
 50 Mo   -0.00000    0.00492    2.34490
 51 O     2.47666   -0.00055   -0.42700
 52 O    -2.47666   -0.00055   -0.42700
 53 O    -0.00000    0.01707    2.32541
 54 O    -0.00000    0.00652   -2.99215
 55 Mo    0.00000   -0.03664    0.12979
 56 Mo    0.00000   -0.04824   -0.09080
 57 O     2.60701    0.02317   -0.26979
 58 O    -2.60701    0.02317   -0.26979
 59 O     0.00000   -0.06739    2.43383
 60 O     0.00000   -0.09141    0.10313
 61 Mo   -0.00000    0.42512    0.10502
 62 Mo    0.00000   -0.03196   -0.00944
 63 O     0.00593    0.00934    0.02696
 64 O    -0.00593    0.00934    0.02696
 65 O     0.00000   -0.01632   -0.21736
 66 O    -0.00000    0.01481    0.01726
 67 Mo    0.00000   -0.07610   -0.64456
 68 Mo   -0.00000    0.07089    0.24665
 69 O     0.03744   -0.23845    0.80889
 70 O    -0.03744   -0.23845    0.80889
 71 O    -0.00000    0.28931    0.19746
 72 N     0.00000   -0.00141    0.16625
 73 N    -0.00000    0.02377   -0.10487
 74 O     0.00000   -0.12673    0.35921

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.403205   24.724346    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.044128   25.673599    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.850619   26.549923    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:40:36  -2.83   +inf  -632.499103    2      1      
iter:   2  12:42:59  -2.39  -2.49  -638.638783    3      1      
iter:   3  12:45:20  -2.68  -1.71  -632.476872    4      1      
iter:   4  12:47:43  -3.32  -2.53  -632.344483    3      1      
iter:   5  13:10:49  -3.92  -3.20  -632.341743    3      1      
iter:   6  13:13:09  -3.97  -3.18  -632.334005    3      1      
iter:   7  13:15:29  -4.42  -3.92  -632.333934    2      1      
iter:   8  13:17:48  -4.57  -3.97  -632.332935    2      1      
iter:   9  13:20:05  -4.85  -4.20  -632.334156    2      1      
iter:  10  13:22:13  -5.16  -3.83  -632.332993    2      1      
iter:  11  13:24:20  -5.63  -4.09  -632.332787    3      1      
iter:  12  13:26:28  -5.72  -3.70  -632.332751    2      1      
iter:  13  13:28:35  -5.75  -4.15  -632.333282    2      1      
iter:  14  13:30:42  -6.08  -4.23  -632.332657    2      1      
iter:  15  13:32:51  -6.28  -4.19  -632.332851    2      1      
iter:  16  13:35:00  -6.41  -4.65  -632.332954    2      1      
iter:  17  13:37:03  -6.77  -4.56  -632.333036    2      1      
iter:  18  13:39:05  -7.13  -4.71  -632.332922    2      1      
iter:  19  13:41:08  -7.27  -5.06  -632.333053    1      1      
iter:  20  13:43:46  -7.35  -4.72  -632.333019    2      1      
iter:  21  13:45:54  -7.45  -5.03  -632.332924    2      1      

Converged after 21 iterations.

Dipole moment: (-59.243959, -42.873713, 0.285296) |e|*Ang

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

Kinetic:       +213.474257
Potential:     -419.069658
External:        +0.000000
XC:            -438.965028
Entropy (-ST):   -1.446657
Local:          +12.950834
--------------------------
Free energy:   -633.056252
Extrapolated:  -632.332924

Fermi level: -4.58323

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.48745    0.06163
  0   319     -4.47316    0.05547
  0   320     -4.45542    0.04842
  0   321     -4.39773    0.03006

  1   318     -4.71233    0.34858
  1   319     -4.68629    0.32757
  1   320     -4.67395    0.31664
  1   321     -4.60333    0.24448



Forces in eV/Ang:
  0 O    -0.00000    0.00786    0.75532
  1 Mo    0.00000   -0.01145   -3.03733
  2 Mo    0.00000   -0.00270    2.35222
  3 O     2.47669    0.00089   -0.42499
  4 O    -2.47669    0.00089   -0.42499
  5 O     0.00000   -0.01805    2.32963
  6 O    -0.00000    0.00119   -3.01653
  7 Mo    0.00000   -0.17478   -0.16968
  8 Mo   -0.00000    0.07748   -0.22585
  9 O     2.61442    0.01954   -0.23686
 10 O    -2.61442    0.01954   -0.23686
 11 O     0.00000   -0.03837    2.20419
 12 O    -0.00000    0.10624    0.10756
 13 Mo    0.00000   -0.06385    0.04007
 14 Mo   -0.00000    0.04588   -0.03419
 15 O     0.00175    0.00062   -0.00165
 16 O    -0.00175    0.00062   -0.00165
 17 O    -0.00000    0.10394   -0.06505
 18 O    -0.00000    0.01719    0.03799
 19 Mo    0.00000   -0.02663    0.08615
 20 Mo    0.00000   -0.23074   -0.16615
 21 O    -0.08505    0.04129   -0.00573
 22 O     0.08505    0.04129   -0.00573
 23 O     0.00000   -0.16818    0.24469
 24 O     0.00000   -0.00188    0.75601
 25 Mo    0.00000   -0.02205   -3.07776
 26 Mo    0.00000   -0.00204    2.36179
 27 O     2.48225   -0.00040   -0.42592
 28 O    -2.48225   -0.00040   -0.42592
 29 O    -0.00000    0.01090    2.33827
 30 O     0.00000   -0.01560   -2.99971
 31 Mo   -0.00000    0.25635   -0.08067
 32 Mo    0.00000   -0.01165   -0.04044
 33 O     2.61395   -0.02772   -0.25797
 34 O    -2.61395   -0.02772   -0.25797
 35 O    -0.00000    0.02995    2.20184
 36 O     0.00000   -0.00861    0.19646
 37 Mo    0.00000   -0.37443    0.03487
 38 Mo    0.00000   -0.00189    0.01874
 39 O     0.01898   -0.00897    0.02232
 40 O    -0.01898   -0.00897    0.02232
 41 O     0.00000   -0.04378    0.32592
 42 O     0.00000   -0.00049   -0.05218
 43 Mo   -0.00000    0.08192   -0.53901
 44 Mo    0.00000    0.01776   -3.65624
 45 O     0.05223    0.25448    0.68402
 46 O    -0.05223    0.25448    0.68402
 47 O     0.00000   -0.12369    0.25888
 48 O     0.00000   -0.00482    0.74894
 49 Mo   -0.00000    0.02534   -3.06710
 50 Mo   -0.00000    0.00492    2.34434
 51 O     2.47629   -0.00054   -0.42731
 52 O    -2.47629   -0.00054   -0.42731
 53 O    -0.00000    0.01699    2.32512
 54 O    -0.00000    0.00648   -2.99221
 55 Mo    0.00000   -0.03660    0.13014
 56 Mo    0.00000   -0.04818   -0.09065
 57 O     2.60686    0.02324   -0.26971
 58 O    -2.60686    0.02324   -0.26971
 59 O     0.00000   -0.06741    2.43423
 60 O     0.00000   -0.09123    0.10404
 61 Mo   -0.00000    0.42657    0.10469
 62 Mo    0.00000   -0.03198   -0.00963
 63 O     0.00622    0.00923    0.02736
 64 O    -0.00622    0.00923    0.02736
 65 O     0.00000   -0.01745   -0.21699
 66 O    -0.00000    0.01495    0.01808
 67 Mo    0.00000   -0.07636   -0.64240
 68 Mo   -0.00000    0.07155    0.24460
 69 O     0.03841   -0.23753    0.80953
 70 O    -0.03841   -0.23753    0.80953
 71 O    -0.00000    0.28890    0.19572
 72 N    -0.00000    0.02885    0.22568
 73 N    -0.00000    0.12044   -0.09752
 74 O     0.00000   -0.15948    0.29971

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.405371   24.726799    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.045657   25.676098    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.845923   26.556451    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:59:02  -3.59   +inf  -632.377899    3      1      
iter:   2  14:01:25  -3.03  -2.81  -633.936424    3      1      
iter:   3  14:03:49  -3.29  -1.99  -632.356465    4      1      
iter:   4  14:06:10  -4.04  -3.05  -632.337802    3      1      
iter:   5  14:08:27  -4.59  -3.74  -632.337152    3      1      
iter:   6  14:10:43  -4.71  -3.73  -632.336574    3      1      
iter:   7  14:12:59  -5.08  -4.13  -632.336667    2      1      
iter:   8  14:15:16  -5.21  -4.16  -632.336046    3      1      
iter:   9  14:17:32  -5.54  -4.60  -632.336406    2      1      
iter:  10  14:19:48  -5.79  -4.20  -632.336285    2      1      
iter:  11  14:22:38  -6.21  -4.15  -632.336134    2      1      
iter:  12  14:24:59  -6.41  -4.43  -632.335909    2      1      
iter:  13  14:27:23  -6.40  -4.25  -632.336205    2      1      
iter:  14  14:29:39  -6.75  -4.65  -632.335908    2      1      
iter:  15  14:31:46  -7.06  -4.41  -632.335962    2      1      
iter:  16  14:33:52  -7.27  -4.59  -632.335964    2      1      
iter:  17  14:35:54  -7.47  -4.82  -632.336068    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243955, -42.875035, 0.291151) |e|*Ang

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

Kinetic:       +213.553994
Potential:     -419.130781
External:        +0.000000
XC:            -438.987905
Entropy (-ST):   -1.446632
Local:          +12.951940
--------------------------
Free energy:   -633.059384
Extrapolated:  -632.336068

Fermi level: -4.57798

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.48228    0.06166
  0   319     -4.46782    0.05543
  0   320     -4.44986    0.04830
  0   321     -4.39244    0.03005

  1   318     -4.70718    0.34866
  1   319     -4.68092    0.32747
  1   320     -4.66869    0.31663
  1   321     -4.59781    0.24419



Forces in eV/Ang:
  0 O    -0.00000    0.00787    0.75498
  1 Mo    0.00000   -0.01150   -3.03785
  2 Mo    0.00000   -0.00268    2.35124
  3 O     2.47602    0.00088   -0.42531
  4 O    -2.47602    0.00088   -0.42531
  5 O     0.00000   -0.01807    2.32942
  6 O    -0.00000    0.00118   -3.01728
  7 Mo    0.00000   -0.17481   -0.17042
  8 Mo   -0.00000    0.07750   -0.22668
  9 O     2.61425    0.01955   -0.23736
 10 O    -2.61425    0.01955   -0.23736
 11 O     0.00000   -0.03836    2.20359
 12 O    -0.00000    0.10614    0.10710
 13 Mo    0.00000   -0.06297    0.03962
 14 Mo   -0.00000    0.04595   -0.03435
 15 O     0.00187    0.00078   -0.00164
 16 O    -0.00187    0.00078   -0.00164
 17 O    -0.00000    0.10020   -0.06032
 18 O    -0.00000    0.01734    0.03812
 19 Mo    0.00000   -0.02638    0.08453
 20 Mo    0.00000   -0.22219   -0.16398
 21 O    -0.08423    0.04281   -0.00352
 22 O     0.08423    0.04281   -0.00352
 23 O     0.00000   -0.16803    0.24687
 24 O     0.00000   -0.00188    0.75559
 25 Mo    0.00000   -0.02194   -3.07827
 26 Mo    0.00000   -0.00206    2.36078
 27 O     2.48157   -0.00039   -0.42624
 28 O    -2.48157   -0.00039   -0.42624
 29 O    -0.00000    0.01089    2.33811
 30 O     0.00000   -0.01555   -3.00046
 31 Mo   -0.00000    0.25643   -0.08143
 32 Mo    0.00000   -0.01169   -0.04149
 33 O     2.61374   -0.02768   -0.25844
 34 O    -2.61374   -0.02768   -0.25844
 35 O    -0.00000    0.02997    2.20138
 36 O     0.00000   -0.00850    0.19612
 37 Mo    0.00000   -0.37405    0.03392
 38 Mo    0.00000   -0.00180    0.01833
 39 O     0.01911   -0.00910    0.02242
 40 O    -0.01911   -0.00910    0.02242
 41 O     0.00000   -0.04355    0.31999
 42 O     0.00000   -0.00043   -0.05149
 43 Mo   -0.00000    0.08212   -0.54026
 44 Mo    0.00000    0.01940   -3.66206
 45 O     0.05143    0.25273    0.68641
 46 O    -0.05143    0.25273    0.68641
 47 O     0.00000   -0.12489    0.26061
 48 O     0.00000   -0.00483    0.74858
 49 Mo   -0.00000    0.02527   -3.06764
 50 Mo   -0.00000    0.00494    2.34336
 51 O     2.47562   -0.00055   -0.42764
 52 O    -2.47562   -0.00055   -0.42764
 53 O    -0.00000    0.01702    2.32499
 54 O    -0.00000    0.00643   -2.99300
 55 Mo    0.00000   -0.03665    0.12951
 56 Mo    0.00000   -0.04823   -0.09130
 57 O     2.60674    0.02319   -0.27019
 58 O    -2.60674    0.02319   -0.27019
 59 O     0.00000   -0.06742    2.43361
 60 O     0.00000   -0.09135    0.10333
 61 Mo   -0.00000    0.42622    0.10489
 62 Mo    0.00000   -0.03213   -0.00965
 63 O     0.00631    0.00920    0.02737
 64 O    -0.00631    0.00920    0.02737
 65 O     0.00000   -0.01723   -0.21817
 66 O    -0.00000    0.01475    0.01757
 67 Mo    0.00000   -0.07672   -0.64538
 68 Mo   -0.00000    0.07178    0.24668
 69 O     0.03853   -0.23761    0.81016
 70 O    -0.03853   -0.23761    0.81016
 71 O    -0.00000    0.28991    0.19771
 72 N     0.00000   -0.00084    0.18344
 73 N    -0.00000    0.08542   -0.14961
 74 O     0.00000   -0.07560    0.35132

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.404177   24.728014    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.048731   25.674239    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.846705   26.556038    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:26:18  -4.12   +inf  -632.336018    2      1      
iter:   2  15:28:40  -4.62  -3.77  -632.339610    3      1      
iter:   3  15:31:01  -4.92  -3.51  -632.337260    3      1      
iter:   4  15:33:23  -5.25  -3.94  -632.336174    2      1      
iter:   5  15:35:44  -5.39  -4.02  -632.336400    3      1      
iter:   6  15:38:06  -5.58  -4.42  -632.336914    2      1      
iter:   7  15:40:26  -5.90  -4.04  -632.336323    2      1      
iter:   8  15:42:46  -6.13  -4.42  -632.336718    2      1      
iter:   9  15:45:07  -6.46  -4.33  -632.336403    2      1      
iter:  10  15:47:27  -6.74  -4.82  -632.336564    2      1      
iter:  11  15:49:46  -6.95  -4.73  -632.336477    2      1      
iter:  12  15:52:04  -7.20  -5.13  -632.336441    2      1      
iter:  13  15:54:21  -7.33  -5.13  -632.336458    2      1      
iter:  14  15:56:29  -7.71  -5.28  -632.336472    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243918, -42.876576, 0.295387) |e|*Ang

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

Kinetic:       +213.646515
Potential:     -419.208644
External:        +0.000000
XC:            -439.002209
Entropy (-ST):   -1.446662
Local:          +12.951197
--------------------------
Free energy:   -633.059803
Extrapolated:  -632.336472

Fermi level: -4.57391

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.47814    0.06163
  0   319     -4.46378    0.05544
  0   320     -4.44578    0.04830
  0   321     -4.38838    0.03006

  1   318     -4.70316    0.34870
  1   319     -4.67682    0.32744
  1   320     -4.66462    0.31662
  1   321     -4.59375    0.24419



Forces in eV/Ang:
  0 O    -0.00000    0.00787    0.75489
  1 Mo    0.00000   -0.01155   -3.03765
  2 Mo    0.00000   -0.00269    2.35159
  3 O     2.47603    0.00088   -0.42519
  4 O    -2.47603    0.00088   -0.42519
  5 O     0.00000   -0.01808    2.32916
  6 O    -0.00000    0.00116   -3.01683
  7 Mo    0.00000   -0.17476   -0.17047
  8 Mo   -0.00000    0.07749   -0.22657
  9 O     2.61415    0.01954   -0.23724
 10 O    -2.61415    0.01954   -0.23724
 11 O     0.00000   -0.03835    2.20374
 12 O    -0.00000    0.10619    0.10711
 13 Mo    0.00000   -0.06195    0.03955
 14 Mo   -0.00000    0.04588   -0.03506
 15 O     0.00188    0.00077   -0.00183
 16 O    -0.00188    0.00077   -0.00183
 17 O    -0.00000    0.09797   -0.05983
 18 O    -0.00000    0.01718    0.03825
 19 Mo    0.00000   -0.02712    0.08270
 20 Mo    0.00000   -0.22191   -0.17188
 21 O    -0.08309    0.04305   -0.00366
 22 O     0.08309    0.04305   -0.00366
 23 O     0.00000   -0.16820    0.24859
 24 O     0.00000   -0.00189    0.75547
 25 Mo    0.00000   -0.02187   -3.07805
 26 Mo    0.00000   -0.00205    2.36114
 27 O     2.48158   -0.00039   -0.42612
 28 O    -2.48158   -0.00039   -0.42612
 29 O    -0.00000    0.01088    2.33796
 30 O     0.00000   -0.01553   -3.00000
 31 Mo   -0.00000    0.25641   -0.08152
 32 Mo    0.00000   -0.01176   -0.04139
 33 O     2.61364   -0.02768   -0.25833
 34 O    -2.61364   -0.02768   -0.25833
 35 O    -0.00000    0.02997    2.20126
 36 O     0.00000   -0.00846    0.19617
 37 Mo    0.00000   -0.37384    0.03351
 38 Mo    0.00000   -0.00203    0.01761
 39 O     0.01920   -0.00909    0.02225
 40 O    -0.01920   -0.00909    0.02225
 41 O     0.00000   -0.04375    0.31871
 42 O     0.00000   -0.00074   -0.05125
 43 Mo   -0.00000    0.08226   -0.54239
 44 Mo    0.00000    0.02379   -3.67232
 45 O     0.04966    0.25038    0.68961
 46 O    -0.04966    0.25038    0.68961
 47 O     0.00000   -0.12553    0.26120
 48 O     0.00000   -0.00481    0.74846
 49 Mo   -0.00000    0.02526   -3.06744
 50 Mo   -0.00000    0.00493    2.34374
 51 O     2.47563   -0.00055   -0.42752
 52 O    -2.47563   -0.00055   -0.42752
 53 O    -0.00000    0.01705    2.32476
 54 O    -0.00000    0.00643   -2.99255
 55 Mo    0.00000   -0.03665    0.12930
 56 Mo    0.00000   -0.04825   -0.09132
 57 O     2.60667    0.02319   -0.27007
 58 O    -2.60667    0.02319   -0.27007
 59 O     0.00000   -0.06743    2.43362
 60 O     0.00000   -0.09143    0.10341
 61 Mo   -0.00000    0.42653    0.10485
 62 Mo    0.00000   -0.03187   -0.00967
 63 O     0.00634    0.00924    0.02712
 64 O    -0.00634    0.00924    0.02712
 65 O     0.00000   -0.01736   -0.21863
 66 O    -0.00000    0.01480    0.01765
 67 Mo    0.00000   -0.07555   -0.64807
 68 Mo   -0.00000    0.07178    0.24433
 69 O     0.03955   -0.23727    0.81041
 70 O    -0.03955   -0.23727    0.81041
 71 O    -0.00000    0.29007    0.19827
 72 N     0.00000   -0.00982    0.17921
 73 N    -0.00000    0.02195   -0.12481
 74 O     0.00000   -0.08256    0.36763

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.397046   24.732977    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.055470   25.670252    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.852515   26.554324    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:08:43  -3.17   +inf  -632.348085    3      1      
iter:   2  16:11:05  -3.43  -3.08  -632.706548    3      1      
iter:   3  16:13:26  -3.74  -2.30  -632.352646    3      1      
iter:   4  16:15:45  -4.25  -3.10  -632.337347    3      1      
iter:   5  16:18:04  -4.58  -4.03  -632.336306    3      1      
iter:   6  16:20:25  -4.72  -3.72  -632.337195    2      1      
iter:   7  16:22:45  -5.08  -3.91  -632.337251    3      1      
iter:   8  16:25:06  -5.39  -4.24  -632.336758    3      1      
iter:   9  16:27:25  -5.67  -4.20  -632.337012    2      1      
iter:  10  16:29:44  -5.70  -4.29  -632.336944    3      1      
iter:  11  16:32:04  -6.03  -4.09  -632.336671    2      1      
iter:  12  16:34:23  -6.28  -4.28  -632.336851    2      1      
iter:  13  16:36:42  -6.52  -4.71  -632.336851    2      1      
iter:  14  16:39:03  -6.56  -4.91  -632.336958    2      1      
iter:  15  16:41:21  -6.80  -4.63  -632.336714    2      1      
iter:  16  16:43:40  -7.15  -4.72  -632.336900    2      1      
iter:  17  16:45:57  -7.51  -5.06  -632.336789    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243863, -42.882319, 0.302602) |e|*Ang

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

Kinetic:       +213.455121
Potential:     -419.067243
External:        +0.000000
XC:            -438.950015
Entropy (-ST):   -1.446800
Local:          +12.948748
--------------------------
Free energy:   -633.060189
Extrapolated:  -632.336789

Fermi level: -4.56666

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.47072    0.06156
  0   319     -4.45667    0.05550
  0   320     -4.43874    0.04838
  0   321     -4.38122    0.03008

  1   318     -4.69586    0.34866
  1   319     -4.66963    0.32750
  1   320     -4.65739    0.31664
  1   321     -4.58668    0.24439



Forces in eV/Ang:
  0 O    -0.00000    0.00789    0.75462
  1 Mo    0.00000   -0.01170   -3.03655
  2 Mo    0.00000   -0.00269    2.35272
  3 O     2.47666    0.00088   -0.42483
  4 O    -2.47666    0.00088   -0.42483
  5 O     0.00000   -0.01809    2.32946
  6 O    -0.00000    0.00113   -3.01628
  7 Mo    0.00000   -0.17461   -0.17002
  8 Mo   -0.00000    0.07751   -0.22601
  9 O     2.61420    0.01949   -0.23699
 10 O    -2.61420    0.01949   -0.23699
 11 O     0.00000   -0.03836    2.20403
 12 O    -0.00000    0.10622    0.10734
 13 Mo    0.00000   -0.06085    0.04122
 14 Mo   -0.00000    0.04578   -0.03519
 15 O     0.00170    0.00071   -0.00162
 16 O    -0.00170    0.00071   -0.00162
 17 O    -0.00000    0.09664   -0.05676
 18 O    -0.00000    0.01741    0.03851
 19 Mo    0.00000   -0.02713    0.08018
 20 Mo    0.00000   -0.23018   -0.18521
 21 O    -0.08338    0.04392   -0.00269
 22 O     0.08338    0.04392   -0.00269
 23 O     0.00000   -0.16852    0.25107
 24 O     0.00000   -0.00191    0.75515
 25 Mo    0.00000   -0.02171   -3.07697
 26 Mo    0.00000   -0.00204    2.36224
 27 O     2.48221   -0.00038   -0.42575
 28 O    -2.48221   -0.00038   -0.42575
 29 O    -0.00000    0.01084    2.33833
 30 O     0.00000   -0.01553   -2.99943
 31 Mo   -0.00000    0.25636   -0.08098
 32 Mo    0.00000   -0.01199   -0.04090
 33 O     2.61373   -0.02768   -0.25813
 34 O    -2.61373   -0.02768   -0.25813
 35 O    -0.00000    0.02995    2.20134
 36 O     0.00000   -0.00853    0.19603
 37 Mo    0.00000   -0.37212    0.03367
 38 Mo    0.00000   -0.00209    0.01775
 39 O     0.01934   -0.00913    0.02259
 40 O    -0.01934   -0.00913    0.02259
 41 O     0.00000   -0.04529    0.31975
 42 O     0.00000   -0.00114   -0.05091
 43 Mo   -0.00000    0.08304   -0.54547
 44 Mo   -0.00000    0.03403   -3.68583
 45 O     0.04400    0.24522    0.69674
 46 O    -0.04400    0.24522    0.69674
 47 O     0.00000   -0.12665    0.26250
 48 O     0.00000   -0.00478    0.74812
 49 Mo   -0.00000    0.02526   -3.06635
 50 Mo   -0.00000    0.00492    2.34484
 51 O     2.47626   -0.00056   -0.42716
 52 O    -2.47626   -0.00056   -0.42716
 53 O    -0.00000    0.01708    2.32525
 54 O    -0.00000    0.00640   -2.99200
 55 Mo    0.00000   -0.03668    0.12975
 56 Mo    0.00000   -0.04819   -0.09121
 57 O     2.60671    0.02322   -0.26981
 58 O    -2.60671    0.02322   -0.26981
 59 O     0.00000   -0.06747    2.43368
 60 O     0.00000   -0.09137    0.10409
 61 Mo   -0.00000    0.42784    0.10648
 62 Mo    0.00000   -0.03168   -0.00892
 63 O     0.00604    0.00938    0.02692
 64 O    -0.00604    0.00938    0.02692
 65 O     0.00000   -0.01842   -0.21996
 66 O    -0.00000    0.01483    0.01686
 67 Mo    0.00000   -0.07477   -0.65142
 68 Mo   -0.00000    0.07324    0.23882
 69 O     0.04023   -0.23727    0.81133
 70 O    -0.04023   -0.23727    0.81133
 71 O    -0.00000    0.29041    0.19927
 72 N    -0.00000    0.03339    0.24079
 73 N    -0.00000    0.01383   -0.03732
 74 O     0.00000   -0.17595    0.26620

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.387790   24.741536    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.064687   25.664068    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.860688   26.545758    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:01:25  -2.83   +inf  -632.346561    3      1      
iter:   2  17:03:46  -3.41  -3.15  -632.362742    3      1      
iter:   3  17:06:06  -3.82  -2.86  -632.345401    3      1      
iter:   4  17:08:26  -4.14  -2.98  -632.340815    2      1      
iter:   5  17:10:46  -4.19  -3.41  -632.335787    3      1      
iter:   6  17:13:07  -4.49  -3.90  -632.336846    3      1      
iter:   7  17:15:28  -4.89  -3.59  -632.335081    2      1      
iter:   8  17:17:47  -5.06  -3.98  -632.336433    3      1      
iter:   9  17:20:06  -5.32  -3.72  -632.334514    3      1      
iter:  10  17:22:25  -5.59  -3.96  -632.335419    3      1      
iter:  11  17:24:44  -5.87  -4.18  -632.335615    2      1      
iter:  12  17:27:03  -5.85  -4.09  -632.335048    2      1      
iter:  13  17:29:24  -6.28  -4.66  -632.335196    2      1      
iter:  14  17:31:44  -6.51  -4.57  -632.335204    2      1      
iter:  15  17:34:04  -6.71  -4.78  -632.335032    2      1      
iter:  16  17:36:23  -6.99  -4.82  -632.335140    2      1      
iter:  17  17:38:39  -7.25  -5.01  -632.335136    2      1      
iter:  18  17:40:50  -7.41  -5.04  -632.335069    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243831, -42.892880, 0.319798) |e|*Ang

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

Kinetic:       +213.792781
Potential:     -419.336239
External:        +0.000000
XC:            -439.015779
Entropy (-ST):   -1.446830
Local:          +12.947583
--------------------------
Free energy:   -633.058484
Extrapolated:  -632.335069

Fermi level: -4.55029

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.45425    0.06151
  0   319     -4.44046    0.05557
  0   320     -4.42247    0.04841
  0   321     -4.36505    0.03013

  1   318     -4.67946    0.34864
  1   319     -4.65349    0.32769
  1   320     -4.64110    0.31672
  1   321     -4.57037    0.24447



Forces in eV/Ang:
  0 O    -0.00000    0.00790    0.75379
  1 Mo    0.00000   -0.01190   -3.03681
  2 Mo    0.00000   -0.00271    2.35185
  3 O     2.47670    0.00088   -0.42499
  4 O    -2.47670    0.00088   -0.42499
  5 O     0.00000   -0.01812    2.32948
  6 O    -0.00000    0.00110   -3.01670
  7 Mo    0.00000   -0.17452   -0.17012
  8 Mo   -0.00000    0.07758   -0.22594
  9 O     2.61460    0.01943   -0.23686
 10 O    -2.61460    0.01943   -0.23686
 11 O     0.00000   -0.03833    2.20458
 12 O    -0.00000    0.10614    0.10733
 13 Mo    0.00000   -0.06000    0.04193
 14 Mo   -0.00000    0.04576   -0.03592
 15 O     0.00185    0.00088   -0.00121
 16 O    -0.00185    0.00088   -0.00121
 17 O    -0.00000    0.09369   -0.04672
 18 O    -0.00000    0.01765    0.03940
 19 Mo    0.00000   -0.02801    0.07909
 20 Mo    0.00000   -0.23959   -0.21000
 21 O    -0.08504    0.04673    0.00316
 22 O     0.08504    0.04673    0.00316
 23 O     0.00000   -0.16824    0.25829
 24 O     0.00000   -0.00191    0.75421
 25 Mo    0.00000   -0.02150   -3.07728
 26 Mo    0.00000   -0.00201    2.36143
 27 O     2.48224   -0.00038   -0.42590
 28 O    -2.48224   -0.00038   -0.42590
 29 O    -0.00000    0.01081    2.33842
 30 O     0.00000   -0.01542   -2.99990
 31 Mo   -0.00000    0.25635   -0.08108
 32 Mo    0.00000   -0.01229   -0.04092
 33 O     2.61420   -0.02767   -0.25809
 34 O    -2.61420   -0.02767   -0.25809
 35 O    -0.00000    0.02995    2.20158
 36 O     0.00000   -0.00880    0.19561
 37 Mo    0.00000   -0.36875    0.03308
 38 Mo    0.00000   -0.00221    0.01724
 39 O     0.01969   -0.00923    0.02325
 40 O    -0.01969   -0.00923    0.02325
 41 O     0.00000   -0.04812    0.32386
 42 O     0.00000   -0.00158   -0.04955
 43 Mo   -0.00000    0.08434   -0.54766
 44 Mo   -0.00000    0.05106   -3.67780
 45 O     0.03521    0.23800    0.70868
 46 O    -0.03521    0.23800    0.70868
 47 O     0.00000   -0.12905    0.26735
 48 O     0.00000   -0.00477    0.74717
 49 Mo   -0.00000    0.02528   -3.06664
 50 Mo   -0.00000    0.00492    2.34404
 51 O     2.47629   -0.00055   -0.42733
 52 O    -2.47629   -0.00055   -0.42733
 53 O    -0.00000    0.01714    2.32542
 54 O    -0.00000    0.00629   -2.99246
 55 Mo    0.00000   -0.03672    0.12961
 56 Mo    0.00000   -0.04815   -0.09161
 57 O     2.60714    0.02323   -0.26973
 58 O    -2.60714    0.02323   -0.26973
 59 O     0.00000   -0.06749    2.43389
 60 O     0.00000   -0.09129    0.10465
 61 Mo   -0.00000    0.42892    0.10880
 62 Mo    0.00000   -0.03155   -0.00821
 63 O     0.00617    0.00933    0.02706
 64 O    -0.00617    0.00933    0.02706
 65 O     0.00000   -0.01997   -0.22213
 66 O    -0.00000    0.01474    0.01676
 67 Mo    0.00000   -0.07305   -0.65518
 68 Mo   -0.00000    0.07521    0.23838
 69 O     0.03952   -0.23847    0.81264
 70 O    -0.03952   -0.23847    0.81264
 71 O    -0.00000    0.29138    0.20366
 72 N    -0.00000    0.02263    0.10077
 73 N     0.00000   -0.00076   -0.05928
 74 O     0.00000   -0.07790    0.37091

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.386171   24.741910    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.065966   25.662374    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.863491   26.543989    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:57:44  -3.98   +inf  -632.435220    3      1      
iter:   2  18:00:07  -2.64  -2.61  -636.192724    3      1      
iter:   3  18:02:29  -2.91  -1.82  -632.458678    4      1      
iter:   4  18:04:48  -3.55  -2.57  -632.341721    3      1      
iter:   5  18:07:07  -4.19  -3.37  -632.339223    3      1      
iter:   6  18:09:28  -4.29  -3.33  -632.335038    3      1      
iter:   7  18:11:49  -4.66  -4.07  -632.334756    2      1      
iter:   8  18:14:10  -4.92  -4.21  -632.334277    2      1      
iter:   9  18:16:30  -5.27  -4.34  -632.334707    2      1      
iter:  10  18:18:49  -5.55  -4.33  -632.334301    2      1      
iter:  11  18:21:08  -5.73  -4.51  -632.334382    2      1      
iter:  12  18:23:27  -6.20  -4.47  -632.334336    2      1      
iter:  13  18:25:47  -6.41  -4.53  -632.334340    2      1      
iter:  14  18:28:07  -6.57  -4.81  -632.334337    2      1      
iter:  15  18:30:27  -6.81  -5.06  -632.334339    2      1      
iter:  16  18:32:42  -7.07  -5.15  -632.334347    2      1      
iter:  17  18:34:47  -7.30  -5.34  -632.334337    2      1      
iter:  18  18:36:50  -7.56  -5.38  -632.334376    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243830, -42.893602, 0.319441) |e|*Ang

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

Kinetic:       +213.724351
Potential:     -419.288692
External:        +0.000000
XC:            -438.992471
Entropy (-ST):   -1.446668
Local:          +12.945771
--------------------------
Free energy:   -633.057710
Extrapolated:  -632.334376

Fermi level: -4.55093

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.45499    0.06156
  0   319     -4.44096    0.05551
  0   320     -4.42273    0.04827
  0   321     -4.36558    0.03010

  1   318     -4.68042    0.34888
  1   319     -4.65390    0.32749
  1   320     -4.64169    0.31667
  1   321     -4.57070    0.24411



Forces in eV/Ang:
  0 O    -0.00000    0.00792    0.75424
  1 Mo    0.00000   -0.01193   -3.03695
  2 Mo    0.00000   -0.00271    2.35158
  3 O     2.47607    0.00088   -0.42528
  4 O    -2.47607    0.00088   -0.42528
  5 O     0.00000   -0.01808    2.32900
  6 O    -0.00000    0.00110   -3.01676
  7 Mo    0.00000   -0.17452   -0.17063
  8 Mo   -0.00000    0.07760   -0.22648
  9 O     2.61425    0.01943   -0.23726
 10 O    -2.61425    0.01943   -0.23726
 11 O     0.00000   -0.03830    2.20433
 12 O    -0.00000    0.10616    0.10711
 13 Mo    0.00000   -0.05985    0.04167
 14 Mo   -0.00000    0.04566   -0.03601
 15 O     0.00186    0.00091   -0.00149
 16 O    -0.00186    0.00091   -0.00149
 17 O    -0.00000    0.09421   -0.04816
 18 O    -0.00000    0.01755    0.03922
 19 Mo    0.00000   -0.02828    0.07750
 20 Mo    0.00000   -0.24356   -0.21593
 21 O    -0.08420    0.04692    0.00225
 22 O     0.08420    0.04692    0.00225
 23 O     0.00000   -0.16847    0.25742
 24 O     0.00000   -0.00192    0.75465
 25 Mo    0.00000   -0.02149   -3.07742
 26 Mo    0.00000   -0.00203    2.36112
 27 O     2.48161   -0.00038   -0.42619
 28 O    -2.48161   -0.00038   -0.42619
 29 O    -0.00000    0.01080    2.33793
 30 O     0.00000   -0.01540   -2.99995
 31 Mo   -0.00000    0.25639   -0.08153
 32 Mo    0.00000   -0.01233   -0.04140
 33 O     2.61384   -0.02767   -0.25846
 34 O    -2.61384   -0.02767   -0.25846
 35 O    -0.00000    0.02997    2.20131
 36 O     0.00000   -0.00880    0.19547
 37 Mo    0.00000   -0.36882    0.03213
 38 Mo    0.00000   -0.00208    0.01687
 39 O     0.01984   -0.00922    0.02310
 40 O    -0.01984   -0.00922    0.02310
 41 O     0.00000   -0.04829    0.31913
 42 O     0.00000   -0.00142   -0.04922
 43 Mo   -0.00000    0.08522   -0.54920
 44 Mo   -0.00000    0.05269   -3.69644
 45 O     0.03542    0.23647    0.71093
 46 O    -0.03542    0.23647    0.71093
 47 O     0.00000   -0.12926    0.26611
 48 O     0.00000   -0.00478    0.74762
 49 Mo   -0.00000    0.02531   -3.06677
 50 Mo   -0.00000    0.00494    2.34373
 51 O     2.47566   -0.00055   -0.42761
 52 O    -2.47566   -0.00055   -0.42761
 53 O    -0.00000    0.01711    2.32498
 54 O    -0.00000    0.00625   -2.99253
 55 Mo    0.00000   -0.03675    0.12918
 56 Mo    0.00000   -0.04813   -0.09220
 57 O     2.60678    0.02323   -0.27009
 58 O    -2.60678    0.02323   -0.27009
 59 O     0.00000   -0.06754    2.43347
 60 O     0.00000   -0.09128    0.10452
 61 Mo   -0.00000    0.42950    0.10821
 62 Mo    0.00000   -0.03157   -0.00848
 63 O     0.00639    0.00928    0.02694
 64 O    -0.00639    0.00928    0.02694
 65 O     0.00000   -0.02021   -0.22303
 66 O    -0.00000    0.01477    0.01671
 67 Mo    0.00000   -0.07353   -0.65681
 68 Mo   -0.00000    0.07464    0.23678
 69 O     0.04070   -0.23758    0.81360
 70 O    -0.04070   -0.23758    0.81360
 71 O    -0.00000    0.29144    0.20275
 72 N    -0.00000    0.02820    0.10550
 73 N    -0.00000    0.04850   -0.00407
 74 O     0.00000   -0.13002    0.30353

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.388025   24.741605    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.065520   25.662893    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.863627   26.544453    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:42:02  -4.68   +inf  -632.338689    3      1      
iter:   2  18:44:25  -3.61  -3.11  -632.804901    2      1      
iter:   3  18:46:46  -3.97  -2.26  -632.338808    3      1      
iter:   4  18:49:07  -4.50  -3.46  -632.334410    3      1      
iter:   5  18:51:27  -4.98  -4.21  -632.334482    2      1      
iter:   6  18:53:50  -5.30  -4.31  -632.334433    2      1      
iter:   7  18:56:12  -5.70  -4.70  -632.334526    1      1      
iter:   8  18:58:35  -5.93  -4.69  -632.334392    2      1      
iter:   9  19:00:55  -6.33  -4.67  -632.334533    2      1      
iter:  10  19:03:16  -6.63  -4.83  -632.334483    2      1      
iter:  11  19:05:37  -6.83  -4.72  -632.334484    2      1      
iter:  12  19:07:58  -7.09  -5.04  -632.334430    2      1      
iter:  13  19:10:16  -7.33  -5.25  -632.334484    2      1      
iter:  14  19:12:33  -7.52  -5.16  -632.334442    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243833, -42.892770, 0.317615) |e|*Ang

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

Kinetic:       +213.784309
Potential:     -419.335938
External:        +0.000000
XC:            -439.005730
Entropy (-ST):   -1.446693
Local:          +12.946262
--------------------------
Free energy:   -633.057788
Extrapolated:  -632.334442

Fermi level: -4.55256

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.45657    0.06153
  0   319     -4.44263    0.05553
  0   320     -4.42454    0.04834
  0   321     -4.36723    0.03011

  1   318     -4.68193    0.34878
  1   319     -4.65557    0.32752
  1   320     -4.64332    0.31667
  1   321     -4.57248    0.24428



Forces in eV/Ang:
  0 O    -0.00000    0.00791    0.75406
  1 Mo    0.00000   -0.01191   -3.03674
  2 Mo    0.00000   -0.00271    2.35204
  3 O     2.47643    0.00088   -0.42511
  4 O    -2.47643    0.00088   -0.42511
  5 O     0.00000   -0.01810    2.32914
  6 O    -0.00000    0.00110   -3.01624
  7 Mo    0.00000   -0.17454   -0.17073
  8 Mo   -0.00000    0.07757   -0.22673
  9 O     2.61424    0.01943   -0.23724
 10 O    -2.61424    0.01943   -0.23724
 11 O     0.00000   -0.03833    2.20431
 12 O    -0.00000    0.10604    0.10723
 13 Mo    0.00000   -0.05996    0.04135
 14 Mo   -0.00000    0.04569   -0.03631
 15 O     0.00182    0.00087   -0.00174
 16 O    -0.00182    0.00087   -0.00174
 17 O    -0.00000    0.09393   -0.04775
 18 O    -0.00000    0.01740    0.03902
 19 Mo    0.00000   -0.02789    0.07750
 20 Mo    0.00000   -0.24354   -0.21438
 21 O    -0.08447    0.04684    0.00293
 22 O     0.08447    0.04684    0.00293
 23 O     0.00000   -0.16845    0.25707
 24 O     0.00000   -0.00192    0.75447
 25 Mo    0.00000   -0.02150   -3.07718
 26 Mo    0.00000   -0.00202    2.36161
 27 O     2.48197   -0.00038   -0.42602
 28 O    -2.48197   -0.00038   -0.42602
 29 O    -0.00000    0.01080    2.33814
 30 O     0.00000   -0.01544   -2.99941
 31 Mo   -0.00000    0.25639   -0.08169
 32 Mo    0.00000   -0.01229   -0.04171
 33 O     2.61381   -0.02767   -0.25846
 34 O    -2.61381   -0.02767   -0.25846
 35 O    -0.00000    0.02997    2.20129
 36 O     0.00000   -0.00887    0.19559
 37 Mo    0.00000   -0.36916    0.03231
 38 Mo    0.00000   -0.00214    0.01690
 39 O     0.01966   -0.00919    0.02273
 40 O    -0.01966   -0.00919    0.02273
 41 O     0.00000   -0.04801    0.32113
 42 O     0.00000   -0.00151   -0.04984
 43 Mo   -0.00000    0.08452   -0.54941
 44 Mo   -0.00000    0.05260   -3.69203
 45 O     0.03679    0.23681    0.70977
 46 O    -0.03679    0.23681    0.70977
 47 O     0.00000   -0.12915    0.26614
 48 O     0.00000   -0.00477    0.74744
 49 Mo   -0.00000    0.02529   -3.06655
 50 Mo   -0.00000    0.00493    2.34422
 51 O     2.47603   -0.00055   -0.42744
 52 O    -2.47603   -0.00055   -0.42744
 53 O    -0.00000    0.01712    2.32508
 54 O    -0.00000    0.00631   -2.99200
 55 Mo    0.00000   -0.03673    0.12901
 56 Mo    0.00000   -0.04813   -0.09249
 57 O     2.60677    0.02323   -0.27010
 58 O    -2.60677    0.02323   -0.27010
 59 O     0.00000   -0.06751    2.43360
 60 O     0.00000   -0.09112    0.10452
 61 Mo   -0.00000    0.42924    0.10811
 62 Mo    0.00000   -0.03152   -0.00842
 63 O     0.00609    0.00929    0.02663
 64 O    -0.00609    0.00929    0.02663
 65 O     0.00000   -0.01986   -0.22290
 66 O    -0.00000    0.01489    0.01646
 67 Mo    0.00000   -0.07358   -0.65642
 68 Mo   -0.00000    0.07505    0.23875
 69 O     0.04072   -0.23712    0.81325
 70 O    -0.04072   -0.23712    0.81325
 71 O    -0.00000    0.29155    0.20267
 72 N     0.00000   -0.03010    0.05003
 73 N    -0.00000    0.11460    0.06395
 74 O     0.00000   -0.14473    0.28934

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.388122   24.741617    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.066234   25.663024    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.863615   26.545190    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:25:21  -5.21   +inf  -632.340115    3      1      
iter:   2  19:27:42  -4.06  -3.33  -632.483816    3      1      
iter:   3  19:30:03  -4.29  -2.47  -632.336323    3      1      
iter:   4  19:32:36  -5.10  -3.82  -632.334820    2      1      
iter:   5  19:34:57  -5.56  -4.59  -632.334548    2      1      
iter:   6  19:37:18  -5.70  -4.35  -632.334728    2      1      
iter:   7  19:39:39  -6.16  -4.69  -632.334710    2      1      
iter:   8  19:41:59  -6.45  -4.77  -632.334678    2      1      
iter:   9  19:44:18  -6.73  -4.71  -632.334755    2      1      
iter:  10  19:46:35  -6.93  -4.93  -632.334722    2      1      
iter:  11  19:48:50  -7.36  -5.08  -632.334705    2      1      
iter:  12  19:51:06  -7.56  -4.94  -632.334738    2      1      

Converged after 12 iterations.

Dipole moment: (-59.243840, -42.892494, 0.317830) |e|*Ang

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

Kinetic:       +213.717204
Potential:     -419.283403
External:        +0.000000
XC:            -438.991691
Entropy (-ST):   -1.446683
Local:          +12.946493
--------------------------
Free energy:   -633.058080
Extrapolated:  -632.334738

Fermi level: -4.55225

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.45627    0.06154
  0   319     -4.44234    0.05554
  0   320     -4.42418    0.04832
  0   321     -4.36693    0.03011

  1   318     -4.68165    0.34881
  1   319     -4.65528    0.32754
  1   320     -4.64302    0.31668
  1   321     -4.57214    0.24426



Forces in eV/Ang:
  0 O    -0.00000    0.00791    0.75431
  1 Mo    0.00000   -0.01192   -3.03656
  2 Mo    0.00000   -0.00271    2.35189
  3 O     2.47630    0.00088   -0.42518
  4 O    -2.47630    0.00088   -0.42518
  5 O     0.00000   -0.01809    2.32910
  6 O    -0.00000    0.00110   -3.01661
  7 Mo    0.00000   -0.17452   -0.17073
  8 Mo   -0.00000    0.07757   -0.22663
  9 O     2.61424    0.01943   -0.23721
 10 O    -2.61424    0.01943   -0.23721
 11 O     0.00000   -0.03832    2.20388
 12 O    -0.00000    0.10612    0.10693
 13 Mo    0.00000   -0.05991    0.04146
 14 Mo   -0.00000    0.04568   -0.03614
 15 O     0.00185    0.00090   -0.00157
 16 O    -0.00185    0.00090   -0.00157
 17 O    -0.00000    0.09365   -0.04842
 18 O    -0.00000    0.01748    0.03913
 19 Mo    0.00000   -0.02838    0.07729
 20 Mo    0.00000   -0.24113   -0.21230
 21 O    -0.08419    0.04684    0.00256
 22 O     0.08419    0.04684    0.00256
 23 O     0.00000   -0.16849    0.25739
 24 O     0.00000   -0.00192    0.75473
 25 Mo    0.00000   -0.02149   -3.07702
 26 Mo    0.00000   -0.00202    2.36144
 27 O     2.48184   -0.00038   -0.42609
 28 O    -2.48184   -0.00038   -0.42609
 29 O    -0.00000    0.01080    2.33805
 30 O     0.00000   -0.01541   -2.99980
 31 Mo   -0.00000    0.25637   -0.08165
 32 Mo    0.00000   -0.01231   -0.04161
 33 O     2.61382   -0.02766   -0.25843
 34 O    -2.61382   -0.02766   -0.25843
 35 O    -0.00000    0.02996    2.20085
 36 O     0.00000   -0.00880    0.19526
 37 Mo    0.00000   -0.36883    0.03247
 38 Mo    0.00000   -0.00213    0.01698
 39 O     0.01970   -0.00924    0.02290
 40 O    -0.01970   -0.00924    0.02290
 41 O     0.00000   -0.04794    0.32185
 42 O     0.00000   -0.00153   -0.04971
 43 Mo   -0.00000    0.08488   -0.54953
 44 Mo   -0.00000    0.05038   -3.68834
 45 O     0.03635    0.23695    0.70949
 46 O    -0.03635    0.23695    0.70949
 47 O     0.00000   -0.12908    0.26584
 48 O     0.00000   -0.00477    0.74769
 49 Mo   -0.00000    0.02529   -3.06639
 50 Mo   -0.00000    0.00493    2.34404
 51 O     2.47589   -0.00055   -0.42752
 52 O    -2.47589   -0.00055   -0.42752
 53 O    -0.00000    0.01712    2.32507
 54 O    -0.00000    0.00625   -2.99238
 55 Mo    0.00000   -0.03673    0.12906
 56 Mo    0.00000   -0.04811   -0.09232
 57 O     2.60678    0.02323   -0.27007
 58 O    -2.60678    0.02323   -0.27007
 59 O     0.00000   -0.06752    2.43307
 60 O     0.00000   -0.09130    0.10426
 61 Mo   -0.00000    0.42905    0.10825
 62 Mo    0.00000   -0.03157   -0.00851
 63 O     0.00618    0.00933    0.02681
 64 O    -0.00618    0.00933    0.02681
 65 O     0.00000   -0.01994   -0.22295
 66 O    -0.00000    0.01486    0.01650
 67 Mo    0.00000   -0.07327   -0.65703
 68 Mo   -0.00000    0.07478    0.23799
 69 O     0.04073   -0.23736    0.81280
 70 O    -0.04073   -0.23736    0.81280
 71 O    -0.00000    0.29153    0.20258
 72 N    -0.00000    0.00612    0.08117
 73 N    -0.00000    0.08087    0.02973
 74 O     0.00000   -0.14191    0.29106

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.389445   24.742270    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.068405   25.663853    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.863549   26.548217    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:05:43  -4.22   +inf  -632.348157    3      1      
iter:   2  20:08:06  -3.59  -3.09  -632.767635    3      1      
iter:   3  20:10:26  -3.82  -2.26  -632.347834    3      1      
iter:   4  20:12:45  -4.53  -3.19  -632.336395    3      1      
iter:   5  20:15:06  -5.07  -4.18  -632.335500    3      1      
iter:   6  20:17:26  -5.13  -3.84  -632.335766    2      1      
iter:   7  20:19:47  -5.62  -4.25  -632.336029    2      1      
iter:   8  20:22:08  -5.93  -4.55  -632.335729    2      1      
iter:   9  20:24:28  -6.25  -4.41  -632.335824    2      1      
iter:  10  20:26:47  -6.33  -4.52  -632.335760    2      1      
iter:  11  20:29:07  -6.72  -4.58  -632.335720    2      1      
iter:  12  20:31:26  -6.85  -4.50  -632.335793    2      1      
iter:  13  20:33:40  -7.08  -4.80  -632.335877    2      1      
iter:  14  20:35:45  -7.41  -4.94  -632.335690    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243833, -42.890989, 0.317258) |e|*Ang

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

Kinetic:       +213.607569
Potential:     -419.198493
External:        +0.000000
XC:            -438.967505
Entropy (-ST):   -1.447024
Local:          +12.946252
--------------------------
Free energy:   -633.059202
Extrapolated:  -632.335690

Fermi level: -4.55224

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.45600    0.06142
  0   319     -4.44255    0.05563
  0   320     -4.42484    0.04857
  0   321     -4.36705    0.03014

  1   318     -4.68123    0.34850
  1   319     -4.65552    0.32776
  1   320     -4.64304    0.31670
  1   321     -4.57268    0.24486



Forces in eV/Ang:
  0 O    -0.00000    0.00789    0.75359
  1 Mo    0.00000   -0.01194   -3.03589
  2 Mo    0.00000   -0.00271    2.35320
  3 O     2.47768    0.00088   -0.42474
  4 O    -2.47768    0.00088   -0.42474
  5 O     0.00000   -0.01814    2.33013
  6 O    -0.00000    0.00109   -3.01580
  7 Mo    0.00000   -0.17447   -0.16942
  8 Mo   -0.00000    0.07755   -0.22545
  9 O     2.61461    0.01942   -0.23658
 10 O    -2.61461    0.01942   -0.23658
 11 O     0.00000   -0.03835    2.20454
 12 O    -0.00000    0.10606    0.10761
 13 Mo    0.00000   -0.05935    0.04261
 14 Mo   -0.00000    0.04566   -0.03516
 15 O     0.00155    0.00081   -0.00106
 16 O    -0.00155    0.00081   -0.00106
 17 O    -0.00000    0.09198   -0.04707
 18 O    -0.00000    0.01762    0.03930
 19 Mo    0.00000   -0.02760    0.07818
 20 Mo    0.00000   -0.23749   -0.20913
 21 O    -0.08424    0.04675    0.00314
 22 O     0.08424    0.04675    0.00314
 23 O     0.00000   -0.16851    0.25623
 24 O     0.00000   -0.00192    0.75399
 25 Mo    0.00000   -0.02143   -3.07635
 26 Mo    0.00000   -0.00201    2.36275
 27 O     2.48323   -0.00037   -0.42565
 28 O    -2.48323   -0.00037   -0.42565
 29 O    -0.00000    0.01081    2.33907
 30 O     0.00000   -0.01547   -2.99894
 31 Mo   -0.00000    0.25634   -0.08033
 32 Mo    0.00000   -0.01233   -0.04051
 33 O     2.61418   -0.02768   -0.25779
 34 O    -2.61418   -0.02768   -0.25779
 35 O    -0.00000    0.02995    2.20145
 36 O     0.00000   -0.00871    0.19578
 37 Mo    0.00000   -0.36847    0.03394
 38 Mo    0.00000   -0.00214    0.01824
 39 O     0.01953   -0.00929    0.02315
 40 O    -0.01953   -0.00929    0.02315
 41 O     0.00000   -0.04766    0.32594
 42 O     0.00000   -0.00165   -0.04978
 43 Mo   -0.00000    0.08410   -0.54869
 44 Mo   -0.00000    0.05078   -3.68196
 45 O     0.03405    0.23816    0.70870
 46 O    -0.03405    0.23816    0.70870
 47 O     0.00000   -0.12859    0.26587
 48 O     0.00000   -0.00475    0.74695
 49 Mo   -0.00000    0.02525   -3.06573
 50 Mo   -0.00000    0.00491    2.34534
 51 O     2.47728   -0.00055   -0.42707
 52 O    -2.47728   -0.00055   -0.42707
 53 O    -0.00000    0.01715    2.32613
 54 O    -0.00000    0.00631   -2.99155
 55 Mo    0.00000   -0.03674    0.13033
 56 Mo    0.00000   -0.04810   -0.09117
 57 O     2.60715    0.02324   -0.26943
 58 O    -2.60715    0.02324   -0.26943
 59 O     0.00000   -0.06751    2.43372
 60 O     0.00000   -0.09144    0.10483
 61 Mo   -0.00000    0.42864    0.10981
 62 Mo    0.00000   -0.03147   -0.00726
 63 O     0.00590    0.00952    0.02699
 64 O    -0.00590    0.00952    0.02699
 65 O     0.00000   -0.02008   -0.22232
 66 O    -0.00000    0.01478    0.01623
 67 Mo    0.00000   -0.07303   -0.65610
 68 Mo   -0.00000    0.07534    0.23771
 69 O     0.03899   -0.23858    0.81213
 70 O    -0.03899   -0.23858    0.81213
 71 O    -0.00000    0.29090    0.20209
 72 N    -0.00000    0.04054    0.13954
 73 N    -0.00000    0.03752   -0.00898
 74 O     0.00000   -0.14888    0.27457

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.389508   24.745021    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.073196   25.663300    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.865115   26.549678    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:50:11  -3.61   +inf  -632.576070    3      1      
iter:   2  20:52:34  -2.26  -2.41  -641.186941    4      1      
iter:   3  20:54:54  -2.52  -1.65  -632.575923    4      1      
iter:   4  20:57:14  -3.13  -2.42  -632.354887    4      1      
iter:   5  20:59:34  -3.79  -3.09  -632.350834    3      1      
iter:   6  21:01:56  -3.85  -3.10  -632.337834    3      1      
iter:   7  21:04:17  -4.21  -3.78  -632.337220    2      1      
iter:   8  21:06:37  -4.46  -3.95  -632.336346    2      1      
iter:   9  21:08:56  -4.82  -4.19  -632.337769    2      1      
iter:  10  21:11:16  -5.10  -3.87  -632.336728    2      1      
iter:  11  21:13:36  -5.55  -4.28  -632.336403    2      1      
iter:  12  21:15:54  -5.68  -4.02  -632.336513    2      1      
iter:  13  21:18:12  -5.87  -4.55  -632.336730    2      1      
iter:  14  21:20:29  -6.14  -4.29  -632.336211    2      1      
iter:  15  21:22:47  -6.41  -4.41  -632.336392    2      1      
iter:  16  21:25:05  -6.62  -4.88  -632.336402    2      1      
iter:  17  21:27:17  -6.97  -4.94  -632.336410    2      1      
iter:  18  21:29:21  -7.04  -4.81  -632.336325    2      1      
iter:  19  21:31:25  -7.22  -4.79  -632.336475    2      1      
iter:  20  21:33:29  -7.54  -4.93  -632.336433    2      1      

Converged after 20 iterations.

Dipole moment: (-59.243858, -42.891851, 0.322531) |e|*Ang

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

Kinetic:       +213.581066
Potential:     -419.173584
External:        +0.000000
XC:            -438.966891
Entropy (-ST):   -1.446831
Local:          +12.946392
--------------------------
Free energy:   -633.059848
Extrapolated:  -632.336433

Fermi level: -4.54786

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.45181    0.06151
  0   319     -4.43796    0.05554
  0   320     -4.41976    0.04831
  0   321     -4.36253    0.03011

  1   318     -4.67735    0.34888
  1   319     -4.65081    0.32748
  1   320     -4.63862    0.31667
  1   321     -4.56770    0.24420



Forces in eV/Ang:
  0 O    -0.00000    0.00791    0.75393
  1 Mo    0.00000   -0.01202   -3.03664
  2 Mo    0.00000   -0.00270    2.35209
  3 O     2.47664    0.00088   -0.42538
  4 O    -2.47664    0.00088   -0.42538
  5 O     0.00000   -0.01812    2.32902
  6 O    -0.00000    0.00109   -3.01627
  7 Mo    0.00000   -0.17447   -0.17053
  8 Mo   -0.00000    0.07759   -0.22622
  9 O     2.61425    0.01942   -0.23725
 10 O    -2.61425    0.01942   -0.23725
 11 O     0.00000   -0.03831    2.20406
 12 O    -0.00000    0.10605    0.10725
 13 Mo    0.00000   -0.05843    0.04178
 14 Mo   -0.00000    0.04568   -0.03582
 15 O     0.00168    0.00088   -0.00132
 16 O    -0.00168    0.00088   -0.00132
 17 O    -0.00000    0.08918   -0.04362
 18 O    -0.00000    0.01776    0.03942
 19 Mo    0.00000   -0.02823    0.07677
 20 Mo    0.00000   -0.23394   -0.21119
 21 O    -0.08314    0.04819    0.00458
 22 O     0.08314    0.04819    0.00458
 23 O     0.00000   -0.16811    0.25862
 24 O     0.00000   -0.00192    0.75425
 25 Mo    0.00000   -0.02133   -3.07708
 26 Mo    0.00000   -0.00205    2.36161
 27 O     2.48219   -0.00037   -0.42628
 28 O    -2.48219   -0.00037   -0.42628
 29 O    -0.00000    0.01080    2.33803
 30 O     0.00000   -0.01539   -2.99950
 31 Mo   -0.00000    0.25640   -0.08138
 32 Mo    0.00000   -0.01241   -0.04141
 33 O     2.61380   -0.02763   -0.25841
 34 O    -2.61380   -0.02763   -0.25841
 35 O    -0.00000    0.02993    2.20120
 36 O     0.00000   -0.00864    0.19552
 37 Mo    0.00000   -0.36818    0.03175
 38 Mo    0.00000   -0.00212    0.01688
 39 O     0.01989   -0.00926    0.02323
 40 O    -0.01989   -0.00926    0.02323
 41 O     0.00000   -0.04800    0.31747
 42 O     0.00000   -0.00157   -0.04844
 43 Mo   -0.00000    0.08546   -0.54959
 44 Mo   -0.00000    0.05526   -3.70166
 45 O     0.03322    0.23474    0.71466
 46 O    -0.03322    0.23474    0.71466
 47 O     0.00000   -0.12978    0.26751
 48 O     0.00000   -0.00476    0.74726
 49 Mo   -0.00000    0.02524   -3.06646
 50 Mo   -0.00000    0.00494    2.34423
 51 O     2.47624   -0.00055   -0.42771
 52 O    -2.47624   -0.00055   -0.42771
 53 O    -0.00000    0.01715    2.32509
 54 O    -0.00000    0.00623   -2.99211
 55 Mo    0.00000   -0.03679    0.12931
 56 Mo    0.00000   -0.04814   -0.09187
 57 O     2.60681    0.02320   -0.27005
 58 O    -2.60681    0.02320   -0.27005
 59 O     0.00000   -0.06753    2.43330
 60 O     0.00000   -0.09141    0.10446
 61 Mo   -0.00000    0.42912    0.10876
 62 Mo    0.00000   -0.03150   -0.00801
 63 O     0.00637    0.00937    0.02695
 64 O    -0.00637    0.00937    0.02695
 65 O     0.00000   -0.02005   -0.22370
 66 O    -0.00000    0.01457    0.01669
 67 Mo    0.00000   -0.07315   -0.65819
 68 Mo   -0.00000    0.07481    0.23866
 69 O     0.04088   -0.23765    0.81491
 70 O    -0.04088   -0.23765    0.81491
 71 O    -0.00000    0.29125    0.20342
 72 N    -0.00000    0.06127    0.13421
 73 N     0.00000   -0.02543   -0.02434
 74 O     0.00000   -0.12136    0.29184

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.389921   24.749902    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.081192   25.662018    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.869284   26.551368    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:38:41  -3.39   +inf  -632.336951    3      1      
iter:   2  21:41:04  -3.85  -3.44  -632.427659    3      1      
iter:   3  21:43:24  -4.22  -2.63  -632.336963    3      1      
iter:   4  21:45:44  -4.41  -4.14  -632.337358    3      1      
iter:   5  21:48:06  -4.65  -3.77  -632.335717    3      1      
iter:   6  21:50:26  -5.17  -3.70  -632.337614    2      1      
iter:   7  21:52:46  -5.54  -3.85  -632.336564    2      1      
iter:   8  21:55:07  -5.74  -4.38  -632.336575    2      1      
iter:   9  21:57:27  -5.86  -4.67  -632.336668    2      1      
iter:  10  21:59:48  -6.03  -4.69  -632.336707    2      1      
iter:  11  22:02:08  -6.48  -4.74  -632.336377    2      1      
iter:  12  22:04:26  -6.57  -4.40  -632.337027    2      1      
iter:  13  22:06:43  -6.88  -4.27  -632.336720    2      1      
iter:  14  22:09:01  -7.02  -4.69  -632.336642    2      1      
iter:  15  22:11:19  -7.47  -5.09  -632.336694    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243794, -42.892887, 0.327855) |e|*Ang

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

Kinetic:       +213.633325
Potential:     -419.222939
External:        +0.000000
XC:            -438.970526
Entropy (-ST):   -1.446800
Local:          +12.946846
--------------------------
Free energy:   -633.060094
Extrapolated:  -632.336694

Fermi level: -4.54287

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.44677    0.06148
  0   319     -4.43297    0.05554
  0   320     -4.41455    0.04822
  0   321     -4.35756    0.03011

  1   318     -4.67255    0.34902
  1   319     -4.64575    0.32742
  1   320     -4.63364    0.31668
  1   321     -4.56255    0.24402



Forces in eV/Ang:
  0 O    -0.00000    0.00792    0.75421
  1 Mo    0.00000   -0.01214   -3.03613
  2 Mo    0.00000   -0.00269    2.35188
  3 O     2.47604    0.00088   -0.42509
  4 O    -2.47604    0.00088   -0.42509
  5 O     0.00000   -0.01816    2.32862
  6 O    -0.00000    0.00106   -3.01642
  7 Mo    0.00000   -0.17444   -0.17102
  8 Mo   -0.00000    0.07756   -0.22682
  9 O     2.61403    0.01939   -0.23737
 10 O    -2.61403    0.01939   -0.23737
 11 O     0.00000   -0.03831    2.20407
 12 O    -0.00000    0.10584    0.10693
 13 Mo    0.00000   -0.05693    0.04132
 14 Mo   -0.00000    0.04570   -0.03750
 15 O     0.00193    0.00105   -0.00175
 16 O    -0.00193    0.00105   -0.00175
 17 O    -0.00000    0.08436   -0.03815
 18 O    -0.00000    0.01754    0.03892
 19 Mo    0.00000   -0.02851    0.07524
 20 Mo    0.00000   -0.23046   -0.21397
 21 O    -0.08313    0.05009    0.00684
 22 O     0.08313    0.05009    0.00684
 23 O     0.00000   -0.16809    0.26058
 24 O     0.00000   -0.00193    0.75444
 25 Mo    0.00000   -0.02116   -3.07653
 26 Mo    0.00000   -0.00204    2.36141
 27 O     2.48158   -0.00037   -0.42598
 28 O    -2.48158   -0.00037   -0.42598
 29 O    -0.00000    0.01075    2.33781
 30 O     0.00000   -0.01535   -2.99956
 31 Mo   -0.00000    0.25643   -0.08195
 32 Mo    0.00000   -0.01255   -0.04218
 33 O     2.61353   -0.02761   -0.25857
 34 O    -2.61353   -0.02761   -0.25857
 35 O    -0.00000    0.02995    2.20072
 36 O     0.00000   -0.00858    0.19523
 37 Mo    0.00000   -0.36644    0.03042
 38 Mo    0.00000   -0.00219    0.01565
 39 O     0.02006   -0.00939    0.02272
 40 O    -0.02006   -0.00939    0.02272
 41 O     0.00000   -0.04852    0.31617
 42 O     0.00000   -0.00209   -0.04861
 43 Mo   -0.00000    0.08538   -0.55111
 44 Mo   -0.00000    0.06216   -3.70833
 45 O     0.03064    0.22967    0.72051
 46 O    -0.03064    0.22967    0.72051
 47 O     0.00000   -0.13138    0.26923
 48 O     0.00000   -0.00474    0.74746
 49 Mo   -0.00000    0.02519   -3.06594
 50 Mo   -0.00000    0.00492    2.34406
 51 O     2.47564   -0.00055   -0.42742
 52 O    -2.47564   -0.00055   -0.42742
 53 O    -0.00000    0.01722    2.32479
 54 O    -0.00000    0.00621   -2.99221
 55 Mo    0.00000   -0.03680    0.12875
 56 Mo    0.00000   -0.04813   -0.09263
 57 O     2.60661    0.02319   -0.27021
 58 O    -2.60661    0.02319   -0.27021
 59 O     0.00000   -0.06756    2.43295
 60 O     0.00000   -0.09137    0.10410
 61 Mo   -0.00000    0.42870    0.10900
 62 Mo    0.00000   -0.03149   -0.00835
 63 O     0.00616    0.00939    0.02627
 64 O    -0.00616    0.00939    0.02627
 65 O     0.00000   -0.01999   -0.22527
 66 O    -0.00000    0.01478    0.01574
 67 Mo    0.00000   -0.07199   -0.66089
 68 Mo   -0.00000    0.07570    0.23857
 69 O     0.04216   -0.23666    0.81534
 70 O    -0.04216   -0.23666    0.81534
 71 O    -0.00000    0.29200    0.20476
 72 N    -0.00000    0.03499    0.06511
 73 N     0.00000   -0.07378    0.03119
 74 O     0.00000   -0.10177    0.28059

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.390579   24.750725    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.082404   25.662045    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.870168   26.552253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:22:19  -4.54   +inf  -632.362768    2      1      
iter:   2  22:24:40  -3.03  -2.81  -633.972680    2      1      
iter:   3  22:27:01  -3.42  -1.99  -632.343321    2      1      
iter:   4  22:29:21  -4.00  -3.33  -632.336155    3      1      
iter:   5  22:31:42  -4.51  -3.75  -632.337544    3      1      
iter:   6  22:34:03  -4.78  -4.13  -632.336590    2      1      
iter:   7  22:36:22  -5.24  -4.10  -632.337225    2      1      
iter:   8  22:38:42  -5.46  -4.22  -632.336993    2      1      
iter:   9  22:41:01  -5.71  -4.52  -632.336820    2      1      
iter:  10  22:43:20  -6.10  -4.79  -632.336915    2      1      
iter:  11  22:45:38  -6.35  -4.61  -632.337045    2      1      
iter:  12  22:47:58  -6.57  -4.55  -632.336863    2      1      
iter:  13  22:50:18  -6.79  -4.92  -632.336818    2      1      
iter:  14  22:52:36  -7.02  -5.18  -632.336839    2      1      
iter:  15  22:54:50  -7.21  -5.10  -632.336797    2      1      
iter:  16  22:56:54  -7.43  -5.26  -632.336771    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243792, -42.892919, 0.327231) |e|*Ang

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

Kinetic:       +213.645154
Potential:     -419.236801
External:        +0.000000
XC:            -438.967836
Entropy (-ST):   -1.446965
Local:          +12.946194
--------------------------
Free energy:   -633.060254
Extrapolated:  -632.336771

Fermi level: -4.54322

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.44698    0.06142
  0   319     -4.43347    0.05560
  0   320     -4.41532    0.04838
  0   321     -4.35800    0.03014

  1   318     -4.67263    0.34881
  1   319     -4.64630    0.32759
  1   320     -4.63403    0.31671
  1   321     -4.56325    0.24441



Forces in eV/Ang:
  0 O    -0.00000    0.00792    0.75352
  1 Mo    0.00000   -0.01215   -3.03597
  2 Mo    0.00000   -0.00270    2.35243
  3 O     2.47667    0.00087   -0.42492
  4 O    -2.47667    0.00087   -0.42492
  5 O     0.00000   -0.01819    2.32909
  6 O    -0.00000    0.00105   -3.01616
  7 Mo    0.00000   -0.17440   -0.17083
  8 Mo   -0.00000    0.07757   -0.22669
  9 O     2.61440    0.01938   -0.23714
 10 O    -2.61440    0.01938   -0.23714
 11 O     0.00000   -0.03831    2.20458
 12 O    -0.00000    0.10576    0.10737
 13 Mo    0.00000   -0.05685    0.04185
 14 Mo   -0.00000    0.04565   -0.03702
 15 O     0.00179    0.00100   -0.00151
 16 O    -0.00179    0.00100   -0.00151
 17 O    -0.00000    0.08343   -0.03569
 18 O    -0.00000    0.01758    0.03912
 19 Mo    0.00000   -0.02819    0.07537
 20 Mo    0.00000   -0.22990   -0.21734
 21 O    -0.08346    0.04995    0.00753
 22 O     0.08346    0.04995    0.00753
 23 O     0.00000   -0.16842    0.26005
 24 O     0.00000   -0.00193    0.75373
 25 Mo    0.00000   -0.02113   -3.07636
 26 Mo    0.00000   -0.00203    2.36197
 27 O     2.48221   -0.00036   -0.42581
 28 O    -2.48221   -0.00036   -0.42581
 29 O    -0.00000    0.01077    2.33829
 30 O     0.00000   -0.01538   -2.99932
 31 Mo   -0.00000    0.25638   -0.08178
 32 Mo    0.00000   -0.01255   -0.04208
 33 O     2.61387   -0.02761   -0.25837
 34 O    -2.61387   -0.02761   -0.25837
 35 O    -0.00000    0.02994    2.20118
 36 O     0.00000   -0.00867    0.19550
 37 Mo    0.00000   -0.36613    0.03135
 38 Mo    0.00000   -0.00218    0.01636
 39 O     0.02007   -0.00940    0.02284
 40 O    -0.02007   -0.00940    0.02284
 41 O     0.00000   -0.04855    0.32032
 42 O     0.00000   -0.00197   -0.04861
 43 Mo   -0.00000    0.08475   -0.55163
 44 Mo   -0.00000    0.06316   -3.70175
 45 O     0.02924    0.23041    0.71888
 46 O    -0.02924    0.23041    0.71888
 47 O     0.00000   -0.13075    0.26870
 48 O     0.00000   -0.00474    0.74677
 49 Mo   -0.00000    0.02518   -3.06578
 50 Mo   -0.00000    0.00493    2.34461
 51 O     2.47626   -0.00055   -0.42726
 52 O    -2.47626   -0.00055   -0.42726
 53 O    -0.00000    0.01725    2.32525
 54 O    -0.00000    0.00625   -2.99197
 55 Mo    0.00000   -0.03680    0.12885
 56 Mo    0.00000   -0.04814   -0.09257
 57 O     2.60695    0.02320   -0.27001
 58 O    -2.60695    0.02320   -0.27001
 59 O     0.00000   -0.06753    2.43348
 60 O     0.00000   -0.09141    0.10446
 61 Mo   -0.00000    0.42853    0.10999
 62 Mo    0.00000   -0.03142   -0.00747
 63 O     0.00609    0.00948    0.02647
 64 O    -0.00609    0.00948    0.02647
 65 O     0.00000   -0.02002   -0.22474
 66 O    -0.00000    0.01470    0.01574
 67 Mo    0.00000   -0.07154   -0.66058
 68 Mo   -0.00000    0.07559    0.23851
 69 O     0.04044   -0.23750    0.81451
 70 O    -0.04044   -0.23750    0.81451
 71 O    -0.00000    0.29152    0.20418
 72 N    -0.00000    0.01114    0.03394
 73 N     0.00000   -0.01862    0.05650
 74 O     0.00000   -0.11548    0.24698

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.390372   24.751873    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.084072   25.661398    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.872300   26.551886    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:02:06  -4.43   +inf  -632.357655    3      1      
iter:   2  23:04:29  -3.38  -2.98  -633.095006    3      1      
iter:   3  23:06:52  -3.62  -2.14  -632.342700    3      1      
iter:   4  23:09:13  -4.46  -3.39  -632.337027    3      1      
iter:   5  23:11:33  -4.96  -4.11  -632.336710    3      1      
iter:   6  23:13:53  -5.07  -3.99  -632.336640    2      1      
iter:   7  23:16:13  -5.50  -4.32  -632.336734    2      1      
iter:   8  23:18:33  -5.81  -4.55  -632.336438    2      1      
iter:   9  23:20:54  -6.13  -4.69  -632.336537    2      1      
iter:  10  23:23:12  -6.33  -4.86  -632.336503    2      1      
iter:  11  23:25:31  -6.78  -4.71  -632.336444    2      1      
iter:  12  23:27:48  -6.87  -4.65  -632.336406    2      1      
iter:  13  23:30:05  -7.02  -4.83  -632.336497    2      1      
iter:  14  23:32:23  -7.37  -4.98  -632.336437    2      1      
iter:  15  23:34:41  -7.56  -5.35  -632.336460    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243787, -42.893248, 0.327364) |e|*Ang

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

Kinetic:       +213.630054
Potential:     -419.227399
External:        +0.000000
XC:            -438.962097
Entropy (-ST):   -1.446836
Local:          +12.946401
--------------------------
Free energy:   -633.059878
Extrapolated:  -632.336460

Fermi level: -4.54325

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.44711    0.06146
  0   319     -4.43344    0.05558
  0   320     -4.41511    0.04829
  0   321     -4.35800    0.03013

  1   318     -4.67285    0.34896
  1   319     -4.64627    0.32753
  1   320     -4.63406    0.31671
  1   321     -4.56308    0.24417



Forces in eV/Ang:
  0 O    -0.00000    0.00792    0.75382
  1 Mo    0.00000   -0.01218   -3.03638
  2 Mo    0.00000   -0.00269    2.35170
  3 O     2.47626    0.00087   -0.42523
  4 O    -2.47626    0.00087   -0.42523
  5 O     0.00000   -0.01816    2.32910
  6 O    -0.00000    0.00106   -3.01656
  7 Mo    0.00000   -0.17442   -0.17062
  8 Mo   -0.00000    0.07756   -0.22648
  9 O     2.61424    0.01939   -0.23716
 10 O    -2.61424    0.01939   -0.23716
 11 O     0.00000   -0.03831    2.20441
 12 O    -0.00000    0.10580    0.10729
 13 Mo    0.00000   -0.05693    0.04190
 14 Mo   -0.00000    0.04570   -0.03695
 15 O     0.00186    0.00105   -0.00118
 16 O    -0.00186    0.00105   -0.00118
 17 O    -0.00000    0.08315   -0.03472
 18 O    -0.00000    0.01774    0.03946
 19 Mo    0.00000   -0.02830    0.07529
 20 Mo    0.00000   -0.22978   -0.21904
 21 O    -0.08332    0.05049    0.00806
 22 O     0.08332    0.05049    0.00806
 23 O     0.00000   -0.16852    0.26047
 24 O     0.00000   -0.00193    0.75403
 25 Mo    0.00000   -0.02111   -3.07680
 26 Mo    0.00000   -0.00204    2.36122
 27 O     2.48181   -0.00036   -0.42612
 28 O    -2.48181   -0.00036   -0.42612
 29 O    -0.00000    0.01075    2.33821
 30 O     0.00000   -0.01534   -2.99971
 31 Mo   -0.00000    0.25640   -0.08150
 32 Mo    0.00000   -0.01258   -0.04191
 33 O     2.61374   -0.02761   -0.25834
 34 O    -2.61374   -0.02761   -0.25834
 35 O    -0.00000    0.02994    2.20100
 36 O     0.00000   -0.00863    0.19544
 37 Mo    0.00000   -0.36567    0.03097
 38 Mo    0.00000   -0.00210    0.01629
 39 O     0.02006   -0.00941    0.02323
 40 O    -0.02006   -0.00941    0.02323
 41 O     0.00000   -0.04883    0.31851
 42 O     0.00000   -0.00213   -0.04813
 43 Mo   -0.00000    0.08536   -0.55156
 44 Mo   -0.00000    0.06482   -3.70831
 45 O     0.02906    0.22935    0.72053
 46 O    -0.02906    0.22935    0.72053
 47 O     0.00000   -0.13110    0.26870
 48 O     0.00000   -0.00474    0.74706
 49 Mo   -0.00000    0.02519   -3.06621
 50 Mo   -0.00000    0.00492    2.34385
 51 O     2.47586   -0.00055   -0.42756
 52 O    -2.47586   -0.00055   -0.42756
 53 O    -0.00000    0.01723    2.32530
 54 O    -0.00000    0.00618   -2.99237
 55 Mo    0.00000   -0.03680    0.12918
 56 Mo    0.00000   -0.04810   -0.09231
 57 O     2.60683    0.02320   -0.26998
 58 O    -2.60683    0.02320   -0.26998
 59 O     0.00000   -0.06756    2.43311
 60 O     0.00000   -0.09149    0.10450
 61 Mo   -0.00000    0.42862    0.11011
 62 Mo    0.00000   -0.03155   -0.00779
 63 O     0.00612    0.00944    0.02675
 64 O    -0.00612    0.00944    0.02675
 65 O     0.00000   -0.02010   -0.22538
 66 O    -0.00000    0.01472    0.01584
 67 Mo    0.00000   -0.07190   -0.66094
 68 Mo   -0.00000    0.07518    0.23774
 69 O     0.04099   -0.23724    0.81513
 70 O    -0.04099   -0.23724    0.81513
 71 O    -0.00000    0.29195    0.20458
 72 N     0.00000   -0.00365    0.00003
 73 N    -0.00000    0.01573    0.11677
 74 O     0.00000   -0.13702    0.21505

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.390850   24.750199    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.080579   25.662909    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.870705   26.551724    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:43:02  -4.09   +inf  -632.336958    3      1      
iter:   2  23:45:24  -4.08  -3.40  -632.468630    3      1      
iter:   3  23:47:44  -4.34  -2.55  -632.336977    3      1      
iter:   4  23:50:04  -4.89  -4.31  -632.336307    2      1      
iter:   5  23:52:25  -5.25  -4.13  -632.336844    2      1      
iter:   6  23:54:45  -5.57  -4.39  -632.336741    2      1      
iter:   7  23:57:06  -5.79  -4.60  -632.336556    2      1      
iter:   8  23:59:26  -6.15  -4.38  -632.336656    2      1      
iter:   9  00:01:45  -6.37  -4.59  -632.336641    2      1      
iter:  10  00:04:04  -6.78  -4.62  -632.336820    2      1      
iter:  11  00:06:24  -7.05  -4.78  -632.336639    2      1      
iter:  12  00:08:40  -7.40  -4.86  -632.336760    2      1      

Converged after 12 iterations.

Dipole moment: (-59.243786, -42.892813, 0.325406) |e|*Ang

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

Kinetic:       +213.631286
Potential:     -419.227489
External:        +0.000000
XC:            -438.963583
Entropy (-ST):   -1.446681
Local:          +12.946367
--------------------------
Free energy:   -633.060101
Extrapolated:  -632.336760

Fermi level: -4.54529

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.44928    0.06152
  0   319     -4.43542    0.05555
  0   320     -4.41700    0.04824
  0   321     -4.36001    0.03012

  1   318     -4.67494    0.34900
  1   319     -4.64830    0.32752
  1   320     -4.63611    0.31673
  1   321     -4.56500    0.24405



Forces in eV/Ang:
  0 O    -0.00000    0.00792    0.75405
  1 Mo    0.00000   -0.01211   -3.03656
  2 Mo    0.00000   -0.00270    2.35163
  3 O     2.47596    0.00087   -0.42521
  4 O    -2.47596    0.00087   -0.42521
  5 O     0.00000   -0.01815    2.32843
  6 O    -0.00000    0.00106   -3.01678
  7 Mo    0.00000   -0.17444   -0.17120
  8 Mo   -0.00000    0.07755   -0.22690
  9 O     2.61427    0.01940   -0.23732
 10 O    -2.61427    0.01940   -0.23732
 11 O     0.00000   -0.03829    2.20464
 12 O    -0.00000    0.10583    0.10731
 13 Mo    0.00000   -0.05778    0.04171
 14 Mo   -0.00000    0.04578   -0.03663
 15 O     0.00200    0.00102   -0.00135
 16 O    -0.00200    0.00102   -0.00135
 17 O    -0.00000    0.08479   -0.03470
 18 O    -0.00000    0.01766    0.03928
 19 Mo    0.00000   -0.02852    0.07531
 20 Mo    0.00000   -0.23034   -0.21894
 21 O    -0.08348    0.04966    0.00652
 22 O     0.08348    0.04966    0.00652
 23 O     0.00000   -0.16844    0.25950
 24 O     0.00000   -0.00193    0.75430
 25 Mo    0.00000   -0.02119   -3.07697
 26 Mo    0.00000   -0.00204    2.36118
 27 O     2.48151   -0.00037   -0.42611
 28 O    -2.48151   -0.00037   -0.42611
 29 O    -0.00000    0.01077    2.33763
 30 O     0.00000   -0.01533   -2.99996
 31 Mo   -0.00000    0.25638   -0.08214
 32 Mo    0.00000   -0.01249   -0.04221
 33 O     2.61379   -0.02762   -0.25852
 34 O    -2.61379   -0.02762   -0.25852
 35 O    -0.00000    0.02996    2.20136
 36 O     0.00000   -0.00876    0.19553
 37 Mo    0.00000   -0.36664    0.03121
 38 Mo    0.00000   -0.00225    0.01650
 39 O     0.02007   -0.00932    0.02312
 40 O    -0.02007   -0.00932    0.02312
 41 O     0.00000   -0.04864    0.32021
 42 O     0.00000   -0.00209   -0.04843
 43 Mo   -0.00000    0.08534   -0.55149
 44 Mo   -0.00000    0.05985   -3.70055
 45 O     0.03127    0.23127    0.71680
 46 O    -0.03127    0.23127    0.71680
 47 O     0.00000   -0.13059    0.26780
 48 O     0.00000   -0.00475    0.74732
 49 Mo   -0.00000    0.02519   -3.06637
 50 Mo   -0.00000    0.00492    2.34383
 51 O     2.47557   -0.00055   -0.42755
 52 O    -2.47557   -0.00055   -0.42755
 53 O    -0.00000    0.01721    2.32454
 54 O    -0.00000    0.00621   -2.99259
 55 Mo    0.00000   -0.03677    0.12853
 56 Mo    0.00000   -0.04812   -0.09273
 57 O     2.60685    0.02320   -0.27017
 58 O    -2.60685    0.02320   -0.27017
 59 O     0.00000   -0.06755    2.43360
 60 O     0.00000   -0.09136    0.10460
 61 Mo   -0.00000    0.42895    0.10927
 62 Mo    0.00000   -0.03152   -0.00763
 63 O     0.00622    0.00934    0.02678
 64 O    -0.00622    0.00934    0.02678
 65 O     0.00000   -0.01961   -0.22435
 66 O    -0.00000    0.01477    0.01623
 67 Mo    0.00000   -0.07220   -0.66011
 68 Mo   -0.00000    0.07509    0.23872
 69 O     0.04077   -0.23719    0.81477
 70 O    -0.04077   -0.23719    0.81477
 71 O    -0.00000    0.29176    0.20386
 72 N    -0.00000    0.00412    0.03344
 73 N    -0.00000    0.04382    0.06840
 74 O     0.00000   -0.13541    0.22176

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.390738   24.748988    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.077624   25.664099    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.869551   26.550992    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:21:08  -4.22   +inf  -632.343363    3      1      
iter:   2  00:23:29  -3.44  -3.02  -632.999406    2      1      
iter:   3  00:25:52  -3.78  -2.19  -632.346733    2      1      
iter:   4  00:28:13  -4.19  -3.22  -632.337070    3      1      
iter:   5  00:30:34  -4.69  -4.11  -632.336718    2      1      
iter:   6  00:32:55  -5.02  -4.45  -632.336473    2      1      
iter:   7  00:35:15  -5.44  -4.54  -632.336804    2      1      
iter:   8  00:37:35  -5.71  -4.44  -632.336547    2      1      
iter:   9  00:39:55  -6.08  -4.48  -632.336624    2      1      
iter:  10  00:42:14  -6.29  -4.84  -632.336668    2      1      
iter:  11  00:44:34  -6.56  -4.64  -632.336657    2      1      
iter:  12  00:46:54  -6.94  -4.99  -632.336709    2      1      
iter:  13  00:49:14  -7.07  -5.08  -632.336615    2      1      
iter:  14  00:51:34  -7.38  -4.97  -632.336658    2      1      
iter:  15  00:53:52  -7.69  -5.34  -632.336709    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243791, -42.892433, 0.324361) |e|*Ang

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

Kinetic:       +213.632938
Potential:     -419.226997
External:        +0.000000
XC:            -438.966078
Entropy (-ST):   -1.446703
Local:          +12.946781
--------------------------
Free energy:   -633.060060
Extrapolated:  -632.336709

Fermi level: -4.54623

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.45023    0.06153
  0   319     -4.43633    0.05554
  0   320     -4.41795    0.04824
  0   321     -4.36093    0.03011

  1   318     -4.67581    0.34894
  1   319     -4.64918    0.32747
  1   320     -4.63702    0.31670
  1   321     -4.56596    0.24407



Forces in eV/Ang:
  0 O    -0.00000    0.00791    0.75433
  1 Mo    0.00000   -0.01207   -3.03666
  2 Mo    0.00000   -0.00270    2.35177
  3 O     2.47603    0.00087   -0.42527
  4 O    -2.47603    0.00087   -0.42527
  5 O     0.00000   -0.01814    2.32849
  6 O    -0.00000    0.00107   -3.01635
  7 Mo    0.00000   -0.17448   -0.17101
  8 Mo   -0.00000    0.07758   -0.22714
  9 O     2.61420    0.01941   -0.23750
 10 O    -2.61420    0.01941   -0.23750
 11 O     0.00000   -0.03830    2.20421
 12 O    -0.00000    0.10590    0.10698
 13 Mo    0.00000   -0.05861    0.04109
 14 Mo   -0.00000    0.04572   -0.03723
 15 O     0.00198    0.00102   -0.00175
 16 O    -0.00198    0.00102   -0.00175
 17 O    -0.00000    0.08668   -0.03628
 18 O    -0.00000    0.01748    0.03908
 19 Mo    0.00000   -0.02836    0.07557
 20 Mo    0.00000   -0.23171   -0.21626
 21 O    -0.08380    0.04933    0.00573
 22 O     0.08380    0.04933    0.00573
 23 O     0.00000   -0.16854    0.25902
 24 O     0.00000   -0.00192    0.75460
 25 Mo    0.00000   -0.02125   -3.07705
 26 Mo    0.00000   -0.00203    2.36131
 27 O     2.48157   -0.00037   -0.42617
 28 O    -2.48157   -0.00037   -0.42617
 29 O    -0.00000    0.01076    2.33766
 30 O     0.00000   -0.01536   -2.99953
 31 Mo   -0.00000    0.25642   -0.08198
 32 Mo    0.00000   -0.01245   -0.04243
 33 O     2.61372   -0.02762   -0.25871
 34 O    -2.61372   -0.02762   -0.25871
 35 O    -0.00000    0.02995    2.20098
 36 O     0.00000   -0.00885    0.19546
 37 Mo    0.00000   -0.36681    0.03104
 38 Mo    0.00000   -0.00221    0.01594
 39 O     0.02003   -0.00933    0.02274
 40 O    -0.02003   -0.00933    0.02274
 41 O     0.00000   -0.04834    0.31880
 42 O     0.00000   -0.00184   -0.04881
 43 Mo   -0.00000    0.08494   -0.55132
 44 Mo   -0.00000    0.05817   -3.70225
 45 O     0.03271    0.23209    0.71507
 46 O    -0.03271    0.23209    0.71507
 47 O     0.00000   -0.13019    0.26750
 48 O     0.00000   -0.00475    0.74762
 49 Mo   -0.00000    0.02521   -3.06645
 50 Mo   -0.00000    0.00493    2.34395
 51 O     2.47562   -0.00055   -0.42761
 52 O    -2.47562   -0.00055   -0.42761
 53 O    -0.00000    0.01720    2.32454
 54 O    -0.00000    0.00624   -2.99216
 55 Mo    0.00000   -0.03677    0.12874
 56 Mo    0.00000   -0.04814   -0.09295
 57 O     2.60676    0.02319   -0.27035
 58 O    -2.60676    0.02319   -0.27035
 59 O     0.00000   -0.06753    2.43330
 60 O     0.00000   -0.09124    0.10422
 61 Mo   -0.00000    0.42877    0.10877
 62 Mo    0.00000   -0.03149   -0.00846
 63 O     0.00627    0.00932    0.02645
 64 O    -0.00627    0.00932    0.02645
 65 O     0.00000   -0.01950   -0.22439
 66 O    -0.00000    0.01478    0.01634
 67 Mo    0.00000   -0.07235   -0.65987
 68 Mo   -0.00000    0.07507    0.23837
 69 O     0.04113   -0.23707    0.81441
 70 O    -0.04113   -0.23707    0.81441
 71 O    -0.00000    0.29167    0.20355
 72 N    -0.00000    0.01745    0.05794
 73 N    -0.00000    0.01619    0.03970
 74 O     0.00000   -0.12273    0.25274

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.391614   24.748914    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.077779   25.664662    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.869655   26.551690    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:03:43  -4.97   +inf  -632.343515    2      1      
iter:   2  01:06:05  -3.48  -3.03  -632.977440    2      1      
iter:   3  01:08:26  -3.85  -2.20  -632.343673    2      1      
iter:   4  01:10:45  -4.36  -3.33  -632.337106    3      1      
iter:   5  01:13:06  -4.83  -4.26  -632.336899    2      1      
iter:   6  01:15:27  -5.19  -4.50  -632.336803    2      1      
iter:   7  01:17:47  -5.56  -4.92  -632.336918    2      1      
iter:   8  01:20:07  -5.87  -4.90  -632.336815    2      1      
iter:   9  01:22:26  -6.19  -4.81  -632.336872    2      1      
iter:  10  01:24:45  -6.49  -5.13  -632.336890    2      1      
iter:  11  01:27:00  -6.76  -5.30  -632.336843    2      1      
iter:  12  01:29:05  -7.09  -5.26  -632.336903    2      1      
iter:  13  01:31:11  -7.32  -5.22  -632.336874    2      1      
iter:  14  01:33:16  -7.45  -5.40  -632.336854    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243790, -42.891674, 0.323423) |e|*Ang

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

Kinetic:       +213.603629
Potential:     -419.202402
External:        +0.000000
XC:            -438.961213
Entropy (-ST):   -1.446806
Local:          +12.946535
--------------------------
Free energy:   -633.060257
Extrapolated:  -632.336854

Fermi level: -4.54698

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.45090    0.06149
  0   319     -4.43716    0.05557
  0   320     -4.41896    0.04834
  0   321     -4.36173    0.03013

  1   318     -4.67638    0.34881
  1   319     -4.65005    0.32758
  1   320     -4.63780    0.31672
  1   321     -4.56691    0.24429



Forces in eV/Ang:
  0 O    -0.00000    0.00791    0.75393
  1 Mo    0.00000   -0.01206   -3.03646
  2 Mo    0.00000   -0.00270    2.35196
  3 O     2.47652    0.00087   -0.42512
  4 O    -2.47652    0.00087   -0.42512
  5 O     0.00000   -0.01816    2.32902
  6 O    -0.00000    0.00107   -3.01621
  7 Mo    0.00000   -0.17447   -0.17048
  8 Mo   -0.00000    0.07755   -0.22659
  9 O     2.61432    0.01941   -0.23712
 10 O    -2.61432    0.01941   -0.23712
 11 O     0.00000   -0.03831    2.20455
 12 O    -0.00000    0.10595    0.10742
 13 Mo    0.00000   -0.05868    0.04153
 14 Mo   -0.00000    0.04575   -0.03663
 15 O     0.00186    0.00098   -0.00136
 16 O    -0.00186    0.00098   -0.00136
 17 O    -0.00000    0.08636   -0.03626
 18 O    -0.00000    0.01759    0.03920
 19 Mo    0.00000   -0.02794    0.07641
 20 Mo    0.00000   -0.22994   -0.21239
 21 O    -0.08407    0.04928    0.00628
 22 O     0.08407    0.04928    0.00628
 23 O     0.00000   -0.16829    0.25855
 24 O     0.00000   -0.00193    0.75420
 25 Mo    0.00000   -0.02124   -3.07686
 26 Mo    0.00000   -0.00203    2.36152
 27 O     2.48206   -0.00037   -0.42602
 28 O    -2.48206   -0.00037   -0.42602
 29 O    -0.00000    0.01077    2.33819
 30 O     0.00000   -0.01538   -2.99937
 31 Mo   -0.00000    0.25640   -0.08144
 32 Mo    0.00000   -0.01243   -0.04190
 33 O     2.61386   -0.02763   -0.25834
 34 O    -2.61386   -0.02763   -0.25834
 35 O    -0.00000    0.02996    2.20130
 36 O     0.00000   -0.00883    0.19576
 37 Mo    0.00000   -0.36686    0.03173
 38 Mo    0.00000   -0.00220    0.01665
 39 O     0.01985   -0.00933    0.02301
 40 O    -0.01985   -0.00933    0.02301
 41 O     0.00000   -0.04807    0.32145
 42 O     0.00000   -0.00191   -0.04900
 43 Mo   -0.00000    0.08454   -0.55030
 44 Mo   -0.00000    0.05726   -3.69531
 45 O     0.03230    0.23292    0.71455
 46 O    -0.03230    0.23292    0.71455
 47 O     0.00000   -0.13024    0.26765
 48 O     0.00000   -0.00475    0.74723
 49 Mo   -0.00000    0.02519   -3.06626
 50 Mo   -0.00000    0.00492    2.34415
 51 O     2.47612   -0.00055   -0.42746
 52 O    -2.47612   -0.00055   -0.42746
 53 O    -0.00000    0.01720    2.32507
 54 O    -0.00000    0.00625   -2.99199
 55 Mo    0.00000   -0.03677    0.12925
 56 Mo    0.00000   -0.04812   -0.09239
 57 O     2.60691    0.02320   -0.26998
 58 O    -2.60691    0.02320   -0.26998
 59 O     0.00000   -0.06753    2.43359
 60 O     0.00000   -0.09133    0.10459
 61 Mo   -0.00000    0.42865    0.10934
 62 Mo    0.00000   -0.03151   -0.00785
 63 O     0.00605    0.00937    0.02669
 64 O    -0.00605    0.00937    0.02669
 65 O     0.00000   -0.01952   -0.22398
 66 O    -0.00000    0.01481    0.01612
 67 Mo    0.00000   -0.07229   -0.65882
 68 Mo   -0.00000    0.07532    0.23909
 69 O     0.04029   -0.23755    0.81393
 70 O    -0.04029   -0.23755    0.81393
 71 O    -0.00000    0.29155    0.20366
 72 N    -0.00000    0.01114    0.06158
 73 N    -0.00000    0.00318    0.04455
 74 O     0.00000   -0.12920    0.25136

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    80.217    77.572   0.1% |
 Symmetrize density:                         2.645     2.645   0.0% |
Forces:                                   1315.645  1315.645   1.1% |
Hamiltonian:                                74.204     0.006   0.0% |
 Atomic:                                    14.564     0.052   0.0% |
  XC Correction:                            14.511    14.511   0.0% |
 Calculate atomic Hamiltonians:              2.879     2.879   0.0% |
 Communicate:                                3.047     3.047   0.0% |
 Hartree integrate/restrict:                 0.640     0.640   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                   19.488     0.534   0.0% |
  Communicate bwd 0:                         1.062     1.062   0.0% |
  Communicate bwd 1:                         3.135     3.135   0.0% |
  Communicate fwd 0:                         0.591     0.591   0.0% |
  Communicate fwd 1:                         3.418     3.418   0.0% |
  fft:                                       6.337     6.337   0.0% |
  fft2:                                      4.413     4.413   0.0% |
 XC 3D grid:                                33.473    33.473   0.0% |
 vbar:                                       0.106     0.106   0.0% |
LCAO initialization:                        32.531     0.504   0.0% |
 LCAO eigensolver:                           8.028     0.001   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 7.670     7.670   0.0% |
  Orbital Layouts:                           0.313     0.313   0.0% |
  Potential matrix:                          0.015     0.015   0.0% |
  Sum over cells:                            0.028     0.028   0.0% |
 LCAO to grid:                              22.589    22.589   0.0% |
 Set positions (LCAO WFS):                   1.411     0.958   0.0% |
  Basic WFS set positions:                   0.005     0.005   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     0.002     0.002   0.0% |
  ST tci:                                    0.280     0.280   0.0% |
  mktci:                                     0.166     0.166   0.0% |
Redistribute:                                0.032     0.032   0.0% |
SCF-cycle:                               95577.328  1298.414   1.0% |
 Davidson:                               92175.388 15422.222  12.3% |----|
  Apply hamiltonian:                     12718.916 12718.916  10.2% |---|
  Subspace diag:                         15060.219     0.119   0.0% |
   calc_h_matrix:                         5574.422  3774.078   3.0% ||
    Apply hamiltonian:                    1800.344  1800.344   1.4% ||
   diagonalize:                            183.438   183.438   0.1% |
   rotate_psi:                            9302.240  9302.240   7.4% |--|
  calc. matrices:                        29498.422 25864.936  20.7% |-------|
   Apply hamiltonian:                     3633.486  3633.486   2.9% ||
  diagonalize:                             830.687   830.687   0.7% |
  rotate_psi:                            18644.921 18644.921  14.9% |-----|
 Density:                                  277.365     0.028   0.0% |
  Atomic density matrices:                   7.507     7.507   0.0% |
  Mix:                                      21.767    21.767   0.0% |
  Multipole moments:                         0.770     0.770   0.0% |
  Pseudo density:                          247.293   205.607   0.2% |
   Symmetrize density:                      41.686    41.686   0.0% |
 Hamiltonian:                             1213.920     0.116   0.0% |
  Atomic:                                  243.779     0.925   0.0% |
   XC Correction:                          242.854   242.854   0.2% |
  Calculate atomic Hamiltonians:            34.846    34.846   0.0% |
  Communicate:                              29.467    29.467   0.0% |
  Hartree integrate/restrict:               13.550    13.550   0.0% |
  Poisson:                                 327.761     9.791   0.0% |
   Communicate bwd 0:                       19.811    19.811   0.0% |
   Communicate bwd 1:                       46.195    46.195   0.0% |
   Communicate fwd 0:                       10.311    10.311   0.0% |
   Communicate fwd 1:                       54.847    54.847   0.0% |
   fft:                                    108.375   108.375   0.1% |
   fft2:                                    78.431    78.431   0.1% |
  XC 3D grid:                              562.421   562.421   0.4% |
  vbar:                                      1.980     1.980   0.0% |
 Orthonormalize:                           612.240     0.009   0.0% |
  calc_s_matrix:                            87.434    87.434   0.1% |
  inverse-cholesky:                        246.699   246.699   0.2% |
  projections:                               0.002     0.002   0.0% |
  rotate_psi_s:                            278.096   278.096   0.2% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                   27989.892 27989.892  22.4% |--------|
-------------------------------------------------------------------
Total:                                             125069.850 100.0%

Date: Sat May 15 01:34:32 2021
