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

User:   hao@node501.cluster
Date:   Thu May  6 11:06:52 2021
Arch:   x86_64
Pid:    36949
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: -2748515.940735

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 2

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 151.20 MiB
  Calculator: 1194.61 MiB
    Density: 82.88 MiB
      Arrays: 17.70 MiB
      Localized functions: 58.45 MiB
      Mixer: 6.74 MiB
    Hamiltonian: 15.37 MiB
      Arrays: 11.57 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.80 MiB
    Wavefunctions: 1096.36 MiB
      Arrays psit_nG: 528.28 MiB
      Eigensolver: 558.48 MiB
      Projections: 1.66 MiB
      Projectors: 7.94 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                   
                                   
                                   
                                   
                                   
                                   
            O     N                
                 N O               
          OMo   O   Mo O           
        O   O    O Mo              
         Mo   O     O O            
          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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.403659   24.444559    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.142272   25.727900    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.104560   24.543088    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.378186   25.675092    ( 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  11:11:12  +0.94   +inf  -774.907698    3      1      
iter:   2  11:14:23  +0.14  -0.94  -734.819544    35     1      
iter:   3  11:17:33  +0.76  -0.99  -1241.191209    36     1      
iter:   4  11:20:44  +0.11  -0.71  -671.289463    4      1      
iter:   5  11:23:54  +0.10  -1.19  -659.587838    37     1      
iter:   6  11:27:02  -0.32  -1.33  -648.524283    37     1      
iter:   7  11:30:13  -0.85  -1.37  -643.404195    4      1      
iter:   8  11:33:24  -1.05  -1.42  -643.375558    4      1      
iter:   9  11:36:32  -1.03  -1.44  -646.816329    37     1      
iter:  10  11:39:43  -0.88  -1.50  -644.207252    35     1      
iter:  11  11:42:52  -1.26  -1.65  -643.661266    3      1      
iter:  12  11:46:02  -1.44  -1.68  -641.644285    4      1      
iter:  13  11:49:12  -1.47  -1.87  -641.095641    4      1      
iter:  14  11:52:21  -1.62  -2.04  -641.293021    3      1      
iter:  15  11:55:31  -1.85  -2.04  -640.911892    3      1      
iter:  16  11:58:41  -2.09  -2.14  -640.758951    3      1      
iter:  17  12:01:52  -2.02  -2.21  -641.028268    3      1      
iter:  18  12:05:00  -2.65  -2.17  -640.723746    3      1      
iter:  19  12:08:11  -2.75  -2.31  -640.729049    3      1      
iter:  20  12:11:20  -2.80  -2.46  -640.737057    4      1      
iter:  21  12:14:30  -3.19  -2.54  -640.727786    3      1      
iter:  22  12:17:41  -3.45  -2.67  -640.715700    3      1      
iter:  23  12:20:52  -3.27  -2.85  -640.739881    3      1      
iter:  24  12:24:02  -3.52  -2.94  -640.718585    3      1      
iter:  25  12:27:13  -3.81  -3.22  -640.718970    3      1      
iter:  26  12:30:23  -4.09  -3.31  -640.717438    3      1      
iter:  27  12:33:32  -4.26  -3.42  -640.717117    3      1      
iter:  28  12:36:43  -4.55  -3.53  -640.717875    3      1      
iter:  29  12:39:53  -4.71  -3.56  -640.717081    2      1      
iter:  30  12:43:03  -4.82  -3.60  -640.719608    2      1      
iter:  31  12:46:13  -4.98  -3.60  -640.718508    2      1      
iter:  32  12:49:23  -5.14  -3.79  -640.718551    2      1      
iter:  33  12:52:32  -5.29  -3.88  -640.717826    2      1      
iter:  34  12:55:43  -5.32  -4.11  -640.717753    2      1      
iter:  35  12:58:53  -5.34  -4.15  -640.717901    2      1      
iter:  36  13:02:03  -5.56  -4.19  -640.717778    2      1      
iter:  37  13:05:14  -5.59  -4.20  -640.718225    2      1      
iter:  38  13:08:25  -5.89  -4.26  -640.718088    2      1      
iter:  39  13:11:36  -5.92  -4.42  -640.718161    2      1      
iter:  40  13:14:47  -6.18  -4.54  -640.718008    2      1      
iter:  41  13:17:58  -6.30  -4.80  -640.718023    2      1      
iter:  42  13:21:09  -6.35  -4.90  -640.718025    2      1      
iter:  43  13:24:20  -6.51  -4.96  -640.717991    2      1      
iter:  44  13:27:30  -6.62  -4.98  -640.718054    2      1      
iter:  45  13:30:39  -6.84  -5.03  -640.718035    2      1      
iter:  46  13:33:49  -6.94  -5.13  -640.718068    2      1      
iter:  47  13:36:59  -7.08  -5.09  -640.718030    2      1      
iter:  48  13:40:08  -7.14  -5.27  -640.718054    2      1      
iter:  49  13:43:18  -7.46  -5.36  -640.718047    2      1      

Converged after 49 iterations.

Dipole moment: (-59.225491, -41.735441, -0.807468) |e|*Ang

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

Kinetic:       +224.651699
Potential:     -432.240049
External:        +0.000000
XC:            -445.912593
Entropy (-ST):   -1.258853
Local:          +13.412323
--------------------------
Free energy:   -641.347473
Extrapolated:  -640.718047

Fermi level: -5.63448

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.52190    0.05443
  0   322     -5.50541    0.04794
  0   323     -5.48525    0.04079
  0   324     -5.37489    0.01542

  1   321     -5.76653    0.35079
  1   322     -5.73162    0.32240
  1   323     -5.68917    0.28152
  1   324     -5.66539    0.25629



Forces in eV/Ang:
  0 O     0.00000   -0.00040    0.79386
  1 Mo   -0.00000    0.00257   -3.10658
  2 Mo   -0.00000    0.00119    2.37187
  3 O     2.47044    0.00227   -0.42486
  4 O    -2.47044    0.00227   -0.42486
  5 O     0.00000   -0.01001    2.37673
  6 O    -0.00000    0.00347   -3.06036
  7 Mo    0.00000   -0.20879   -0.12299
  8 Mo   -0.00000    0.04839   -0.36108
  9 O     2.61993    0.01718   -0.21717
 10 O    -2.61993    0.01718   -0.21717
 11 O     0.00000   -0.02220    2.08386
 12 O    -0.00000    0.01516    0.02663
 13 Mo    0.00000   -0.02452    0.01925
 14 Mo   -0.00000    0.00860    0.01299
 15 O    -0.00295    0.00713    0.00042
 16 O     0.00295    0.00713    0.00042
 17 O     0.00000   -0.01976   -0.15738
 18 O     0.00000   -0.01745    0.01030
 19 Mo    0.00000   -0.15949    0.01170
 20 Mo   -0.00000    0.09673    0.63074
 21 O     0.04420   -0.05138   -0.01778
 22 O    -0.04420   -0.05138   -0.01778
 23 O    -0.00000    0.00079    0.08950
 24 O     0.00000   -0.00186    0.79800
 25 Mo    0.00000   -0.00609   -3.12316
 26 Mo   -0.00000    0.00221    2.35483
 27 O     2.47368   -0.00300   -0.42672
 28 O    -2.47368   -0.00300   -0.42672
 29 O    -0.00000    0.01304    2.35892
 30 O     0.00000   -0.01994   -3.01225
 31 Mo   -0.00000    0.23550   -0.07594
 32 Mo    0.00000   -0.03636   -0.37108
 33 O     2.63076   -0.01949   -0.24199
 34 O    -2.63076   -0.01949   -0.24199
 35 O    -0.00000    0.06592    2.26952
 36 O     0.00000   -0.00874    0.01574
 37 Mo    0.00000    0.01421   -0.02260
 38 Mo    0.00000   -0.03281   -0.06182
 39 O    -0.00719    0.00193    0.00195
 40 O     0.00719    0.00193    0.00195
 41 O    -0.00000    0.03657   -0.00392
 42 O     0.00000   -0.00361    0.02469
 43 Mo   -0.00000    0.18347   -0.00911
 44 Mo    0.00000   -0.15308    0.06546
 45 O     0.02304    0.08258    0.09614
 46 O    -0.02304    0.08258    0.09614
 47 O     0.00000   -0.15531    0.16597
 48 O     0.00000   -0.00094    0.79513
 49 Mo   -0.00000    0.00881   -3.10779
 50 Mo    0.00000   -0.00151    2.34497
 51 O     2.45883   -0.00078   -0.42761
 52 O    -2.45883   -0.00078   -0.42761
 53 O     0.00000   -0.00804    2.35562
 54 O    -0.00000    0.02070   -3.00429
 55 Mo    0.00000   -0.02377    0.14045
 56 Mo    0.00000   -0.00651   -0.38696
 57 O     2.61509    0.00657   -0.24832
 58 O    -2.61509    0.00657   -0.24832
 59 O     0.00000   -0.07890    2.38850
 60 O     0.00000   -0.00110    0.01557
 61 Mo    0.00000   -0.00293    0.04282
 62 Mo   -0.00000    0.03171   -0.02426
 63 O    -0.04477   -0.00260    0.01324
 64 O     0.04477   -0.00260    0.01324
 65 O    -0.00000    0.00794    0.01812
 66 O     0.00000   -0.01021   -0.01221
 67 Mo   -0.00000    0.04135   -0.21921
 68 Mo   -0.00000    0.01405    0.03450
 69 O     0.03968   -0.01743    0.09708
 70 O    -0.03968   -0.01743    0.09708
 71 O    -0.00000    0.13497    0.19296
 72 O    -0.00000    0.04942    0.07059
 73 N     0.00000   -0.12779   -0.28402
 74 O     0.00000   -0.03167   -0.08653
 75 N    -0.00000    0.01021    0.00111

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     N                
                 N O               
          OMo   O   Mo O           
        O   O    O Mo              
         Mo   O     O O            
          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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.403675   24.444622    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.143343   25.727868    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.105971   24.544000    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.379203   25.675477    ( 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  14:09:43  -4.95   +inf  -640.717203    2      1      
iter:   2  14:12:53  -5.47  -4.07  -640.721625    2      1      
iter:   3  14:16:03  -5.73  -3.55  -640.717552    2      1      
iter:   4  14:19:13  -6.22  -4.26  -640.717896    2      1      
iter:   5  14:22:23  -6.48  -4.59  -640.717722    2      1      
iter:   6  14:25:33  -6.47  -4.91  -640.717827    2      1      
iter:   7  14:28:43  -6.57  -4.94  -640.717712    2      1      
iter:   8  14:31:53  -6.89  -5.01  -640.717788    2      1      
iter:   9  14:35:03  -7.16  -5.19  -640.717789    2      1      
iter:  10  14:38:13  -7.31  -5.27  -640.717735    2      1      
iter:  11  14:41:22  -7.58  -5.05  -640.717799    2      1      

Converged after 11 iterations.

Dipole moment: (-59.225491, -41.735017, -0.808106) |e|*Ang

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

Kinetic:       +224.612624
Potential:     -432.207935
External:        +0.000000
XC:            -445.907326
Entropy (-ST):   -1.258849
Local:          +13.414263
--------------------------
Free energy:   -641.347223
Extrapolated:  -640.717799

Fermi level: -5.63506

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.52247    0.05442
  0   322     -5.50594    0.04792
  0   323     -5.48574    0.04076
  0   324     -5.37542    0.01542

  1   321     -5.76704    0.35073
  1   322     -5.73215    0.32235
  1   323     -5.68978    0.28155
  1   324     -5.66593    0.25625



Forces in eV/Ang:
  0 O     0.00000   -0.00039    0.79364
  1 Mo   -0.00000    0.00261   -3.10655
  2 Mo   -0.00000    0.00119    2.37230
  3 O     2.47020    0.00227   -0.42491
  4 O    -2.47020    0.00227   -0.42491
  5 O     0.00000   -0.01000    2.37681
  6 O    -0.00000    0.00348   -3.06029
  7 Mo    0.00000   -0.20878   -0.12327
  8 Mo   -0.00000    0.04833   -0.36120
  9 O     2.61992    0.01719   -0.21729
 10 O    -2.61992    0.01719   -0.21729
 11 O     0.00000   -0.02221    2.08360
 12 O    -0.00000    0.01514    0.02647
 13 Mo    0.00000   -0.02443    0.01906
 14 Mo   -0.00000    0.00864    0.01290
 15 O    -0.00290    0.00717    0.00023
 16 O     0.00290    0.00717    0.00023
 17 O     0.00000   -0.01972   -0.15915
 18 O     0.00000   -0.01742    0.01010
 19 Mo    0.00000   -0.15892    0.01201
 20 Mo   -0.00000    0.09982    0.63524
 21 O     0.04434   -0.05151   -0.01828
 22 O    -0.04434   -0.05151   -0.01828
 23 O    -0.00000    0.00051    0.08897
 24 O     0.00000   -0.00186    0.79779
 25 Mo    0.00000   -0.00613   -3.12313
 26 Mo   -0.00000    0.00221    2.35525
 27 O     2.47344   -0.00300   -0.42677
 28 O    -2.47344   -0.00300   -0.42677
 29 O    -0.00000    0.01305    2.35898
 30 O     0.00000   -0.01993   -3.01217
 31 Mo   -0.00000    0.23549   -0.07622
 32 Mo    0.00000   -0.03633   -0.37125
 33 O     2.63074   -0.01948   -0.24210
 34 O    -2.63074   -0.01948   -0.24210
 35 O    -0.00000    0.06591    2.26937
 36 O     0.00000   -0.00879    0.01560
 37 Mo    0.00000    0.01414   -0.02288
 38 Mo    0.00000   -0.03278   -0.06176
 39 O    -0.00718    0.00191    0.00175
 40 O     0.00718    0.00191    0.00175
 41 O    -0.00000    0.03756   -0.00439
 42 O     0.00000   -0.00326    0.02406
 43 Mo   -0.00000    0.18333   -0.00929
 44 Mo    0.00000   -0.15569    0.07081
 45 O     0.02313    0.08363    0.09732
 46 O    -0.02313    0.08363    0.09732
 47 O     0.00000   -0.15521    0.16510
 48 O     0.00000   -0.00095    0.79493
 49 Mo   -0.00000    0.00881   -3.10777
 50 Mo    0.00000   -0.00152    2.34540
 51 O     2.45859   -0.00078   -0.42766
 52 O    -2.45859   -0.00078   -0.42766
 53 O     0.00000   -0.00805    2.35570
 54 O    -0.00000    0.02069   -3.00420
 55 Mo    0.00000   -0.02375    0.14014
 56 Mo    0.00000   -0.00649   -0.38706
 57 O     2.61508    0.00657   -0.24845
 58 O    -2.61508    0.00657   -0.24845
 59 O     0.00000   -0.07890    2.38842
 60 O     0.00000   -0.00089    0.01516
 61 Mo    0.00000   -0.00367    0.04308
 62 Mo   -0.00000    0.03164   -0.02427
 63 O    -0.04471   -0.00257    0.01309
 64 O     0.04471   -0.00257    0.01309
 65 O    -0.00000    0.00818    0.01817
 66 O     0.00000   -0.01044   -0.01278
 67 Mo   -0.00000    0.04149   -0.21917
 68 Mo   -0.00000    0.01339    0.03421
 69 O     0.03997   -0.01746    0.09658
 70 O    -0.03997   -0.01746    0.09658
 71 O    -0.00000    0.13461    0.19221
 72 O    -0.00000    0.05768    0.06340
 73 N     0.00000   -0.13288   -0.26391
 74 O     0.00000   -0.02898   -0.10087
 75 N     0.00000    0.00185   -0.01353

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     N                
                 N O               
          OMo   O   Mo O           
        O   O    O Mo              
         Mo   O     O O            
          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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.403955   24.444695    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.147214   25.728139    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.111334   24.547038    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.382844   25.676545    ( 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  15:13:20  -3.84   +inf  -640.715826    2      1      
iter:   2  15:16:30  -4.54  -3.69  -640.726058    3      1      
iter:   3  15:19:40  -4.90  -3.27  -640.716007    2      1      
iter:   4  15:22:51  -5.27  -3.72  -640.717258    3      1      
iter:   5  15:26:02  -5.48  -3.98  -640.716436    3      1      
iter:   6  15:29:12  -5.40  -4.36  -640.716725    2      1      
iter:   7  15:32:22  -5.51  -4.43  -640.716345    2      1      
iter:   8  15:35:32  -5.81  -4.46  -640.716669    2      1      
iter:   9  15:38:43  -6.12  -4.51  -640.716622    2      1      
iter:  10  15:41:52  -6.25  -4.72  -640.716503    2      1      
iter:  11  15:45:02  -6.55  -4.77  -640.716679    2      1      
iter:  12  15:48:13  -6.87  -4.69  -640.716581    2      1      
iter:  13  15:51:24  -6.95  -5.10  -640.716523    2      1      
iter:  14  15:54:35  -7.21  -5.19  -640.716616    2      1      
iter:  15  15:57:46  -7.37  -5.01  -640.716528    2      1      
iter:  16  16:00:57  -7.46  -5.23  -640.716506    2      1      

Converged after 16 iterations.

Dipole moment: (-59.225556, -41.733289, -0.811537) |e|*Ang

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

Kinetic:       +224.520276
Potential:     -432.141622
External:        +0.000000
XC:            -445.879880
Entropy (-ST):   -1.259071
Local:          +13.414256
--------------------------
Free energy:   -641.346041
Extrapolated:  -640.716506

Fermi level: -5.63820

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.52567    0.05445
  0   322     -5.50933    0.04802
  0   323     -5.48858    0.04066
  0   324     -5.37869    0.01543

  1   321     -5.76975    0.35041
  1   322     -5.73542    0.32247
  1   323     -5.69280    0.28142
  1   324     -5.66926    0.25646



Forces in eV/Ang:
  0 O     0.00000   -0.00039    0.79339
  1 Mo   -0.00000    0.00273   -3.10659
  2 Mo   -0.00000    0.00119    2.37224
  3 O     2.47064    0.00227   -0.42494
  4 O    -2.47064    0.00227   -0.42494
  5 O     0.00000   -0.01002    2.37701
  6 O    -0.00000    0.00346   -3.06017
  7 Mo    0.00000   -0.20871   -0.12262
  8 Mo   -0.00000    0.04818   -0.36023
  9 O     2.62022    0.01716   -0.21704
 10 O    -2.62022    0.01716   -0.21704
 11 O     0.00000   -0.02224    2.08371
 12 O    -0.00000    0.01511    0.02655
 13 Mo    0.00000   -0.02445    0.01934
 14 Mo   -0.00000    0.00871    0.01338
 15 O    -0.00287    0.00720    0.00042
 16 O     0.00287    0.00720    0.00042
 17 O     0.00000   -0.01944   -0.16457
 18 O     0.00000   -0.01742    0.00998
 19 Mo    0.00000   -0.15869    0.01492
 20 Mo   -0.00000    0.10499    0.66300
 21 O     0.04377   -0.05226   -0.01876
 22 O    -0.04377   -0.05226   -0.01876
 23 O     0.00000   -0.00109    0.08758
 24 O     0.00000   -0.00185    0.79763
 25 Mo    0.00000   -0.00628   -3.12315
 26 Mo   -0.00000    0.00222    2.35514
 27 O     2.47389   -0.00301   -0.42680
 28 O    -2.47389   -0.00301   -0.42680
 29 O    -0.00000    0.01313    2.35911
 30 O     0.00000   -0.02000   -3.01198
 31 Mo   -0.00000    0.23547   -0.07552
 32 Mo    0.00000   -0.03628   -0.37043
 33 O     2.63093   -0.01941   -0.24178
 34 O    -2.63093   -0.01941   -0.24178
 35 O    -0.00000    0.06587    2.26964
 36 O     0.00000   -0.00890    0.01577
 37 Mo    0.00000    0.01364   -0.02365
 38 Mo    0.00000   -0.03283   -0.06085
 39 O    -0.00743    0.00190    0.00193
 40 O     0.00743    0.00190    0.00193
 41 O    -0.00000    0.04019   -0.00336
 42 O     0.00000   -0.00322    0.02315
 43 Mo   -0.00000    0.18406   -0.00894
 44 Mo    0.00000   -0.15773    0.08188
 45 O     0.02440    0.08739    0.09938
 46 O    -0.02440    0.08739    0.09938
 47 O     0.00000   -0.15493    0.16509
 48 O     0.00000   -0.00097    0.79475
 49 Mo   -0.00000    0.00884   -3.10783
 50 Mo    0.00000   -0.00153    2.34531
 51 O     2.45902   -0.00077   -0.42770
 52 O    -2.45902   -0.00077   -0.42770
 53 O     0.00000   -0.00811    2.35587
 54 O    -0.00000    0.02074   -3.00405
 55 Mo    0.00000   -0.02372    0.14075
 56 Mo    0.00000   -0.00639   -0.38591
 57 O     2.61529    0.00655   -0.24817
 58 O    -2.61529    0.00655   -0.24817
 59 O     0.00000   -0.07890    2.38874
 60 O     0.00000   -0.00033    0.01452
 61 Mo    0.00000   -0.00595    0.04478
 62 Mo   -0.00000    0.03154   -0.02344
 63 O    -0.04506   -0.00252    0.01314
 64 O     0.04506   -0.00252    0.01314
 65 O    -0.00000    0.00921    0.01936
 66 O     0.00000   -0.01002   -0.01361
 67 Mo   -0.00000    0.04196   -0.21525
 68 Mo   -0.00000    0.01090    0.03547
 69 O     0.03983   -0.01702    0.09610
 70 O    -0.03983   -0.01702    0.09610
 71 O    -0.00000    0.13368    0.19124
 72 O    -0.00000    0.06993    0.04546
 73 N     0.00000   -0.14810   -0.22439
 74 O     0.00000   -0.03081   -0.14064
 75 N     0.00000   -0.01981   -0.04866

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     N                
                 N O               
          OMo   O   Mo O           
        O   O    O Mo              
         Mo   O     O O            
          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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.404514   24.444475    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.151664   25.729029    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.117789   24.550012    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.386898   25.677226    ( 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  16:27:33  -3.69   +inf  -640.737958    3      1      
iter:   2  16:30:45  -3.50  -3.03  -641.029830    3      1      
iter:   3  16:33:56  -3.88  -2.34  -640.717829    3      1      
iter:   4  16:37:06  -4.37  -3.45  -640.716095    3      1      
iter:   5  16:40:17  -4.95  -3.89  -640.714992    2      1      
iter:   6  16:43:28  -5.06  -4.34  -640.715044    2      1      
iter:   7  16:46:39  -5.21  -4.42  -640.714754    2      1      
iter:   8  16:49:50  -5.52  -4.41  -640.715033    2      1      
iter:   9  16:53:00  -5.67  -4.59  -640.715002    2      1      
iter:  10  16:56:11  -6.08  -4.69  -640.714971    2      1      
iter:  11  16:59:24  -6.36  -4.84  -640.714919    2      1      
iter:  12  17:02:36  -6.60  -4.88  -640.714828    2      1      
iter:  13  17:05:47  -6.90  -4.82  -640.715044    2      1      
iter:  14  17:08:58  -7.05  -4.76  -640.714882    2      1      
iter:  15  17:12:10  -7.07  -5.09  -640.714928    2      1      
iter:  16  17:15:21  -7.20  -5.33  -640.714929    1      1      
iter:  17  17:18:33  -7.63  -5.30  -640.714919    2      1      

Converged after 17 iterations.

Dipole moment: (-59.225627, -41.731925, -0.813060) |e|*Ang

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

Kinetic:       +224.442145
Potential:     -432.093048
External:        +0.000000
XC:            -445.848824
Entropy (-ST):   -1.259039
Local:          +13.414328
--------------------------
Free energy:   -641.344439
Extrapolated:  -640.714919

Fermi level: -5.63980

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.52724    0.05444
  0   322     -5.51077    0.04795
  0   323     -5.48974    0.04052
  0   324     -5.38029    0.01543

  1   321     -5.77095    0.35011
  1   322     -5.73691    0.32237
  1   323     -5.69450    0.28153
  1   324     -5.67078    0.25637



Forces in eV/Ang:
  0 O     0.00000   -0.00038    0.79356
  1 Mo   -0.00000    0.00289   -3.10703
  2 Mo   -0.00000    0.00120    2.37185
  3 O     2.47030    0.00228   -0.42505
  4 O    -2.47030    0.00228   -0.42505
  5 O     0.00000   -0.01001    2.37683
  6 O    -0.00000    0.00346   -3.06053
  7 Mo    0.00000   -0.20867   -0.12286
  8 Mo   -0.00000    0.04800   -0.36003
  9 O     2.62026    0.01715   -0.21722
 10 O    -2.62026    0.01715   -0.21722
 11 O     0.00000   -0.02227    2.08358
 12 O    -0.00000    0.01498    0.02604
 13 Mo    0.00000   -0.02489    0.01895
 14 Mo   -0.00000    0.00878    0.01360
 15 O    -0.00270    0.00735    0.00044
 16 O     0.00270    0.00735    0.00044
 17 O     0.00000   -0.01975   -0.17059
 18 O     0.00000   -0.01751    0.00988
 19 Mo    0.00000   -0.15808    0.01729
 20 Mo   -0.00000    0.11390    0.69322
 21 O     0.04363   -0.05309   -0.02017
 22 O    -0.04363   -0.05309   -0.02017
 23 O     0.00000   -0.00279    0.08672
 24 O     0.00000   -0.00183    0.79791
 25 Mo    0.00000   -0.00646   -3.12354
 26 Mo   -0.00000    0.00221    2.35474
 27 O     2.47355   -0.00301   -0.42689
 28 O    -2.47355   -0.00301   -0.42689
 29 O    -0.00000    0.01319    2.35886
 30 O     0.00000   -0.02000   -3.01229
 31 Mo   -0.00000    0.23554   -0.07574
 32 Mo    0.00000   -0.03622   -0.37045
 33 O     2.63083   -0.01933   -0.24190
 34 O    -2.63083   -0.01933   -0.24190
 35 O    -0.00000    0.06585    2.26964
 36 O     0.00000   -0.00913    0.01555
 37 Mo    0.00000    0.01364   -0.02483
 38 Mo    0.00000   -0.03273   -0.06074
 39 O    -0.00757    0.00185    0.00204
 40 O     0.00757    0.00185    0.00204
 41 O    -0.00000    0.04411   -0.00419
 42 O     0.00000   -0.00310    0.02272
 43 Mo   -0.00000    0.18489   -0.00956
 44 Mo    0.00000   -0.16187    0.08225
 45 O     0.02487    0.09193    0.10296
 46 O    -0.02487    0.09193    0.10296
 47 O     0.00000   -0.15546    0.16448
 48 O     0.00000   -0.00100    0.79502
 49 Mo   -0.00000    0.00885   -3.10829
 50 Mo    0.00000   -0.00156    2.34493
 51 O     2.45865   -0.00077   -0.42780
 52 O    -2.45865   -0.00077   -0.42780
 53 O     0.00000   -0.00818    2.35564
 54 O    -0.00000    0.02071   -3.00440
 55 Mo    0.00000   -0.02371    0.14053
 56 Mo    0.00000   -0.00629   -0.38550
 57 O     2.61525    0.00651   -0.24835
 58 O    -2.61525    0.00651   -0.24835
 59 O     0.00000   -0.07892    2.38889
 60 O     0.00000    0.00065    0.01324
 61 Mo    0.00000   -0.00892    0.04629
 62 Mo   -0.00000    0.03129   -0.02341
 63 O    -0.04526   -0.00247    0.01317
 64 O     0.04526   -0.00247    0.01317
 65 O    -0.00000    0.01048    0.02007
 66 O     0.00000   -0.00963   -0.01386
 67 Mo   -0.00000    0.04267   -0.21345
 68 Mo   -0.00000    0.00741    0.03630
 69 O     0.04048   -0.01681    0.09537
 70 O    -0.04048   -0.01681    0.09537
 71 O    -0.00000    0.13333    0.19032
 72 O    -0.00000    0.07684    0.01368
 73 N     0.00000   -0.14430   -0.19411
 74 O     0.00000   -0.03385   -0.15861
 75 N     0.00000   -0.02098   -0.07961

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     N                
                 N O               
          OMo   O   Mo O           
        O   O    O Mo              
         Mo   O     O O            
          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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.406006   24.443624    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.162628   25.731451    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.133712   24.557025    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.396891   25.678508    ( 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  17:30:02  -2.93   +inf  -640.733153    3      1      
iter:   2  17:33:13  -3.39  -3.06  -640.936506    3      1      
iter:   3  17:36:23  -3.76  -2.41  -640.722552    3      1      
iter:   4  17:39:32  -4.13  -3.15  -640.713843    3      1      
iter:   5  17:42:41  -4.54  -3.60  -640.711338    3      1      
iter:   6  17:45:52  -4.42  -3.98  -640.711393    2      1      
iter:   7  17:49:02  -4.53  -4.03  -640.710624    2      1      
iter:   8  17:52:12  -4.83  -4.05  -640.711337    3      1      
iter:   9  17:55:22  -5.00  -4.19  -640.711144    3      1      
iter:  10  17:58:32  -5.40  -4.32  -640.710960    3      1      
iter:  11  18:01:42  -5.71  -4.28  -640.711303    3      1      
iter:  12  18:04:52  -5.95  -4.31  -640.710849    2      1      
iter:  13  18:08:01  -6.14  -4.58  -640.711029    2      1      
iter:  14  18:11:11  -6.34  -4.73  -640.710908    2      1      
iter:  15  18:14:20  -6.47  -4.76  -640.711030    2      1      
iter:  16  18:17:31  -6.57  -4.92  -640.711010    2      1      
iter:  17  18:20:42  -7.01  -4.90  -640.710817    2      1      
iter:  18  18:23:51  -7.01  -4.50  -640.711069    2      1      
iter:  19  18:27:01  -7.10  -4.86  -640.710975    2      1      
iter:  20  18:30:12  -7.21  -5.22  -640.711019    2      1      
iter:  21  18:33:22  -7.57  -5.15  -640.710986    2      1      

Converged after 21 iterations.

Dipole moment: (-59.225763, -41.728720, -0.816083) |e|*Ang

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

Kinetic:       +224.275267
Potential:     -431.995355
External:        +0.000000
XC:            -445.774821
Entropy (-ST):   -1.259158
Local:          +13.413501
--------------------------
Free energy:   -641.340565
Extrapolated:  -640.710986

Fermi level: -5.64263

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.53013    0.05446
  0   322     -5.51365    0.04798
  0   323     -5.49156    0.04019
  0   324     -5.38307    0.01543

  1   321     -5.77260    0.34924
  1   322     -5.73963    0.32228
  1   323     -5.69739    0.28159
  1   324     -5.67370    0.25647



Forces in eV/Ang:
  0 O     0.00000   -0.00036    0.79359
  1 Mo   -0.00000    0.00330   -3.10706
  2 Mo   -0.00000    0.00122    2.37214
  3 O     2.47046    0.00230   -0.42484
  4 O    -2.47046    0.00230   -0.42484
  5 O     0.00000   -0.01002    2.37688
  6 O    -0.00000    0.00342   -3.06039
  7 Mo    0.00000   -0.20860   -0.12270
  8 Mo   -0.00000    0.04754   -0.35851
  9 O     2.62054    0.01704   -0.21733
 10 O    -2.62054    0.01704   -0.21733
 11 O     0.00000   -0.02240    2.08294
 12 O    -0.00000    0.01484    0.02497
 13 Mo    0.00000   -0.02574    0.01873
 14 Mo   -0.00000    0.00914    0.01388
 15 O    -0.00227    0.00767    0.00009
 16 O     0.00227    0.00767    0.00009
 17 O     0.00000   -0.02031   -0.18580
 18 O     0.00000   -0.01752    0.00919
 19 Mo    0.00000   -0.15625    0.02335
 20 Mo   -0.00000    0.13425    0.77301
 21 O     0.04341   -0.05577   -0.02395
 22 O    -0.04341   -0.05577   -0.02395
 23 O     0.00000   -0.00678    0.08426
 24 O     0.00000   -0.00181    0.79821
 25 Mo    0.00000   -0.00692   -3.12351
 26 Mo   -0.00000    0.00221    2.35493
 27 O     2.47370   -0.00302   -0.42667
 28 O    -2.47370   -0.00302   -0.42667
 29 O    -0.00000    0.01338    2.35868
 30 O     0.00000   -0.02013   -3.01203
 31 Mo   -0.00000    0.23557   -0.07545
 32 Mo    0.00000   -0.03604   -0.36958
 33 O     2.63082   -0.01913   -0.24180
 34 O    -2.63082   -0.01913   -0.24180
 35 O    -0.00000    0.06574    2.26934
 36 O     0.00000   -0.00977    0.01530
 37 Mo    0.00000    0.01389   -0.02724
 38 Mo    0.00000   -0.03272   -0.05983
 39 O    -0.00781    0.00176    0.00184
 40 O     0.00781    0.00176    0.00184
 41 O    -0.00000    0.05361   -0.00756
 42 O     0.00000   -0.00269    0.02131
 43 Mo   -0.00000    0.18654   -0.01081
 44 Mo    0.00000   -0.17061    0.08230
 45 O     0.02715    0.10351    0.11060
 46 O    -0.02715    0.10351    0.11060
 47 O     0.00000   -0.15654    0.16306
 48 O     0.00000   -0.00105    0.79526
 49 Mo   -0.00000    0.00892   -3.10839
 50 Mo    0.00000   -0.00160    2.34522
 51 O     2.45875   -0.00076   -0.42761
 52 O    -2.45875   -0.00076   -0.42761
 53 O     0.00000   -0.00836    2.35566
 54 O    -0.00000    0.02078   -3.00417
 55 Mo    0.00000   -0.02354    0.14056
 56 Mo    0.00000   -0.00602   -0.38363
 57 O     2.61528    0.00648   -0.24836
 58 O    -2.61528    0.00648   -0.24836
 59 O     0.00000   -0.07888    2.38898
 60 O     0.00000    0.00283    0.01023
 61 Mo    0.00000   -0.01688    0.05097
 62 Mo   -0.00000    0.03073   -0.02275
 63 O    -0.04570   -0.00236    0.01283
 64 O     0.04570   -0.00236    0.01283
 65 O    -0.00000    0.01369    0.02232
 66 O     0.00000   -0.00887   -0.01484
 67 Mo   -0.00000    0.04462   -0.20893
 68 Mo    0.00000   -0.00075    0.03708
 69 O     0.04243   -0.01615    0.09386
 70 O    -0.04243   -0.01615    0.09386
 71 O    -0.00000    0.13181    0.18782
 72 O    -0.00000    0.08582   -0.04743
 73 N     0.00000   -0.08578   -0.15373
 74 O     0.00000   -0.00071   -0.18922
 75 N     0.00000   -0.07950   -0.14698

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     N                
                 N O               
          OMo   O   Mo O           
        O   O    O Mo              
         Mo   O     O O            
          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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.407555   24.442612    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.173816   25.733804    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.149817   24.563859    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.406593   25.679529    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:41:45  -2.92   +inf  -640.727966    3      1      
iter:   2  18:44:54  -3.40  -3.08  -640.927861    3      1      
iter:   3  18:48:05  -3.77  -2.41  -640.715647    3      1      
iter:   4  18:51:16  -4.13  -3.22  -640.710037    3      1      
iter:   5  18:54:26  -4.53  -3.59  -640.707521    3      1      
iter:   6  18:57:35  -4.33  -3.98  -640.707522    2      1      
iter:   7  19:00:43  -4.48  -4.03  -640.706784    2      1      
iter:   8  19:03:53  -4.81  -4.09  -640.707463    3      1      
iter:   9  19:07:03  -5.00  -4.19  -640.707193    3      1      
iter:  10  19:10:13  -5.37  -4.33  -640.707053    3      1      
iter:  11  19:13:22  -5.69  -4.20  -640.707480    3      1      
iter:  12  19:16:33  -5.96  -4.27  -640.707000    2      1      
iter:  13  19:19:42  -6.11  -4.64  -640.707096    2      1      
iter:  14  19:22:52  -6.34  -4.78  -640.707048    2      1      
iter:  15  19:26:01  -6.49  -4.83  -640.707165    2      1      
iter:  16  19:29:11  -6.64  -4.86  -640.707130    2      1      
iter:  17  19:32:22  -7.00  -4.87  -640.706834    2      1      
iter:  18  19:35:32  -6.92  -4.38  -640.707218    2      1      
iter:  19  19:38:44  -7.06  -4.77  -640.707094    2      1      
iter:  20  19:41:52  -7.27  -5.29  -640.707121    2      1      
iter:  21  19:45:02  -7.66  -5.24  -640.707104    2      1      

Converged after 21 iterations.

Dipole moment: (-59.225900, -41.725818, -0.818038) |e|*Ang

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

Kinetic:       +224.150857
Potential:     -431.931080
External:        +0.000000
XC:            -445.710289
Entropy (-ST):   -1.259214
Local:          +13.413015
--------------------------
Free energy:   -641.336711
Extrapolated:  -640.707104

Fermi level: -5.64450

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.53206    0.05449
  0   322     -5.51552    0.04797
  0   323     -5.49243    0.03986
  0   324     -5.38494    0.01543

  1   321     -5.77327    0.34834
  1   322     -5.74138    0.32217
  1   323     -5.69936    0.28170
  1   324     -5.67562    0.25652



Forces in eV/Ang:
  0 O     0.00000   -0.00034    0.79356
  1 Mo   -0.00000    0.00372   -3.10723
  2 Mo   -0.00000    0.00124    2.37200
  3 O     2.47042    0.00232   -0.42487
  4 O    -2.47042    0.00232   -0.42487
  5 O     0.00000   -0.01003    2.37678
  6 O    -0.00000    0.00339   -3.06053
  7 Mo    0.00000   -0.20850   -0.12268
  8 Mo   -0.00000    0.04708   -0.35707
  9 O     2.62086    0.01695   -0.21751
 10 O    -2.62086    0.01695   -0.21751
 11 O     0.00000   -0.02252    2.08246
 12 O    -0.00000    0.01470    0.02382
 13 Mo    0.00000   -0.02658    0.01855
 14 Mo   -0.00000    0.00941    0.01440
 15 O    -0.00189    0.00797   -0.00008
 16 O     0.00189    0.00797   -0.00008
 17 O     0.00000   -0.02098   -0.20182
 18 O     0.00000   -0.01760    0.00851
 19 Mo    0.00000   -0.15481    0.02886
 20 Mo   -0.00000    0.15486    0.85142
 21 O     0.04295   -0.05848   -0.02772
 22 O    -0.04295   -0.05848   -0.02772
 23 O     0.00000   -0.01078    0.08234
 24 O     0.00000   -0.00178    0.79846
 25 Mo    0.00000   -0.00740   -3.12360
 26 Mo   -0.00000    0.00221    2.35470
 27 O     2.47366   -0.00303   -0.42668
 28 O    -2.47366   -0.00303   -0.42668
 29 O    -0.00000    0.01357    2.35839
 30 O     0.00000   -0.02025   -3.01205
 31 Mo   -0.00000    0.23563   -0.07532
 32 Mo    0.00000   -0.03588   -0.36880
 33 O     2.63081   -0.01893   -0.24179
 34 O    -2.63081   -0.01893   -0.24179
 35 O    -0.00000    0.06564    2.26916
 36 O     0.00000   -0.01042    0.01491
 37 Mo    0.00000    0.01373   -0.02983
 38 Mo    0.00000   -0.03265   -0.05897
 39 O    -0.00816    0.00165    0.00187
 40 O     0.00816    0.00165    0.00187
 41 O    -0.00000    0.06372   -0.01025
 42 O     0.00000   -0.00244    0.01987
 43 Mo   -0.00000    0.18859   -0.01255
 44 Mo    0.00000   -0.18003    0.07960
 45 O     0.02924    0.11513    0.11815
 46 O    -0.02924    0.11513    0.11815
 47 O     0.00000   -0.15791    0.16240
 48 O     0.00000   -0.00111    0.79547
 49 Mo   -0.00000    0.00897   -3.10862
 50 Mo    0.00000   -0.00165    2.34509
 51 O     2.45865   -0.00074   -0.42765
 52 O    -2.45865   -0.00074   -0.42765
 53 O     0.00000   -0.00854    2.35550
 54 O    -0.00000    0.02082   -3.00424
 55 Mo    0.00000   -0.02342    0.14049
 56 Mo    0.00000   -0.00574   -0.38180
 57 O     2.61535    0.00644   -0.24846
 58 O    -2.61535    0.00644   -0.24846
 59 O     0.00000   -0.07887    2.38916
 60 O     0.00000    0.00510    0.00712
 61 Mo    0.00000   -0.02464    0.05577
 62 Mo   -0.00000    0.03020   -0.02198
 63 O    -0.04625   -0.00224    0.01266
 64 O     0.04625   -0.00224    0.01266
 65 O    -0.00000    0.01678    0.02437
 66 O     0.00000   -0.00799   -0.01595
 67 Mo   -0.00000    0.04636   -0.20472
 68 Mo    0.00000   -0.00862    0.03810
 69 O     0.04415   -0.01549    0.09216
 70 O    -0.04415   -0.01549    0.09216
 71 O    -0.00000    0.13070    0.18562
 72 O    -0.00000    0.08674   -0.11368
 73 N     0.00000   -0.06183   -0.07941
 74 O     0.00000   -0.02392   -0.25156
 75 N     0.00000   -0.17104   -0.15369

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     N                
                 N O               
          OMo   O   Mo O           
        O   O    O Mo              
         Mo   O     O O            
          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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.409095   24.441277    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.185106   25.736707    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.165789   24.570314    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.415835   25.680846    ( 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  19:52:01  -2.91   +inf  -640.718685    3      1      
iter:   2  19:55:12  -3.47  -3.14  -640.849801    3      1      
iter:   3  19:58:23  -3.82  -2.49  -640.711204    3      1      
iter:   4  20:01:35  -4.18  -3.23  -640.705153    3      1      
iter:   5  20:04:47  -4.52  -3.58  -640.702616    3      1      
iter:   6  20:07:58  -4.29  -3.97  -640.702604    2      1      
iter:   7  20:11:09  -4.51  -4.01  -640.701803    2      1      
iter:   8  20:14:21  -4.82  -4.08  -640.702553    3      1      
iter:   9  20:17:32  -4.99  -4.15  -640.702189    3      1      
iter:  10  20:20:43  -5.35  -4.33  -640.702035    3      1      
iter:  11  20:23:52  -5.68  -4.17  -640.702475    3      1      
iter:  12  20:27:03  -5.98  -4.29  -640.702037    2      1      
iter:  13  20:30:14  -6.12  -4.68  -640.702110    2      1      
iter:  14  20:33:25  -6.40  -4.78  -640.702066    2      1      
iter:  15  20:36:35  -6.54  -4.83  -640.702186    2      1      
iter:  16  20:39:47  -6.72  -4.84  -640.702133    2      1      
iter:  17  20:42:58  -7.05  -4.88  -640.701858    2      1      
iter:  18  20:46:10  -6.95  -4.41  -640.702243    2      1      
iter:  19  20:49:20  -7.17  -4.74  -640.702087    2      1      
iter:  20  20:52:31  -7.37  -5.26  -640.702125    2      1      
iter:  21  20:55:41  -7.78  -5.35  -640.702120    2      1      

Converged after 21 iterations.

Dipole moment: (-59.226029, -41.723415, -0.817974) |e|*Ang

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

Kinetic:       +224.043132
Potential:     -431.884899
External:        +0.000000
XC:            -445.644610
Entropy (-ST):   -1.259229
Local:          +13.413871
--------------------------
Free energy:   -641.331735
Extrapolated:  -640.702120

Fermi level: -5.64442

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.53204    0.05452
  0   322     -5.51546    0.04798
  0   323     -5.49135    0.03953
  0   324     -5.38485    0.01543

  1   321     -5.77190    0.34736
  1   322     -5.74117    0.32205
  1   323     -5.69940    0.28182
  1   324     -5.67561    0.25661



Forces in eV/Ang:
  0 O     0.00000   -0.00032    0.79344
  1 Mo   -0.00000    0.00414   -3.10737
  2 Mo   -0.00000    0.00126    2.37191
  3 O     2.47044    0.00233   -0.42488
  4 O    -2.47044    0.00233   -0.42488
  5 O     0.00000   -0.01003    2.37668
  6 O    -0.00000    0.00337   -3.06063
  7 Mo    0.00000   -0.20841   -0.12267
  8 Mo   -0.00000    0.04663   -0.35553
  9 O     2.62119    0.01685   -0.21770
 10 O    -2.62119    0.01685   -0.21770
 11 O     0.00000   -0.02265    2.08197
 12 O    -0.00000    0.01465    0.02248
 13 Mo    0.00000   -0.02743    0.01862
 14 Mo   -0.00000    0.00967    0.01495
 15 O    -0.00150    0.00830   -0.00025
 16 O     0.00150    0.00830   -0.00025
 17 O     0.00000   -0.02209   -0.21883
 18 O     0.00000   -0.01771    0.00787
 19 Mo    0.00000   -0.15328    0.03405
 20 Mo   -0.00000    0.17605    0.92962
 21 O     0.04263   -0.06149   -0.03183
 22 O    -0.04263   -0.06149   -0.03183
 23 O     0.00000   -0.01477    0.08093
 24 O     0.00000   -0.00174    0.79862
 25 Mo    0.00000   -0.00786   -3.12366
 26 Mo   -0.00000    0.00221    2.35453
 27 O     2.47368   -0.00304   -0.42667
 28 O    -2.47368   -0.00304   -0.42667
 29 O    -0.00000    0.01376    2.35813
 30 O     0.00000   -0.02037   -3.01203
 31 Mo   -0.00000    0.23569   -0.07520
 32 Mo    0.00000   -0.03574   -0.36795
 33 O     2.63082   -0.01873   -0.24177
 34 O    -2.63082   -0.01873   -0.24177
 35 O    -0.00000    0.06554    2.26897
 36 O     0.00000   -0.01110    0.01435
 37 Mo    0.00000    0.01327   -0.03217
 38 Mo    0.00000   -0.03255   -0.05815
 39 O    -0.00852    0.00155    0.00193
 40 O     0.00852    0.00155    0.00193
 41 O    -0.00000    0.07439   -0.01214
 42 O     0.00000   -0.00220    0.01853
 43 Mo   -0.00000    0.19047   -0.01482
 44 Mo    0.00000   -0.19010    0.07400
 45 O     0.03121    0.12654    0.12500
 46 O    -0.03121    0.12654    0.12500
 47 O     0.00000   -0.15942    0.16197
 48 O     0.00000   -0.00117    0.79558
 49 Mo   -0.00000    0.00902   -3.10883
 50 Mo    0.00000   -0.00170    2.34499
 51 O     2.45862   -0.00072   -0.42767
 52 O    -2.45862   -0.00072   -0.42767
 53 O     0.00000   -0.00871    2.35532
 54 O    -0.00000    0.02086   -3.00429
 55 Mo    0.00000   -0.02329    0.14041
 56 Mo    0.00000   -0.00546   -0.37986
 57 O     2.61543    0.00640   -0.24856
 58 O    -2.61543    0.00640   -0.24856
 59 O     0.00000   -0.07887    2.38934
 60 O     0.00000    0.00733    0.00376
 61 Mo    0.00000   -0.03221    0.06083
 62 Mo   -0.00000    0.02965   -0.02114
 63 O    -0.04682   -0.00213    0.01249
 64 O     0.04682   -0.00213    0.01249
 65 O    -0.00000    0.01981    0.02643
 66 O     0.00000   -0.00714   -0.01692
 67 Mo   -0.00000    0.04813   -0.20128
 68 Mo    0.00000   -0.01628    0.03891
 69 O     0.04587   -0.01468    0.09037
 70 O    -0.04587   -0.01468    0.09037
 71 O    -0.00000    0.12971    0.18378
 72 O    -0.00000    0.07742   -0.18344
 73 N     0.00000   -0.09555   -0.03458
 74 O     0.00000   -0.05521   -0.28874
 75 N     0.00000   -0.10273   -0.15006

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     N                
                 N O               
          OMo   O   Mo O           
        O   O    O Mo              
         Mo   O     O O            
          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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.408721   24.435735    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.186542   25.741435    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.173481   24.573091    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.436123   25.685063    ( 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  21:02:40  -2.50   +inf  -640.971982    4      1      
iter:   2  21:05:50  -2.37  -2.46  -644.658502    36     1      
iter:   3  21:08:59  -2.80  -1.80  -640.840130    4      1      
iter:   4  21:12:08  -3.24  -2.50  -640.714102    4      1      
iter:   5  21:15:17  -3.79  -3.18  -640.701081    3      1      
iter:   6  21:18:26  -3.61  -3.39  -640.690545    3      1      
iter:   7  21:21:34  -3.43  -3.55  -640.687853    3      1      
iter:   8  21:24:43  -3.71  -3.61  -640.689546    3      1      
iter:   9  21:27:50  -3.99  -3.65  -640.686573    2      1      
iter:  10  21:30:58  -4.32  -3.48  -640.687949    3      1      
iter:  11  21:34:06  -4.58  -3.77  -640.688438    3      1      
iter:  12  21:37:15  -5.05  -3.93  -640.687455    2      1      
iter:  13  21:40:23  -4.98  -3.93  -640.688253    3      1      
iter:  14  21:43:32  -5.37  -4.17  -640.687134    3      1      
iter:  15  21:46:41  -5.11  -3.90  -640.687377    3      1      
iter:  16  21:49:49  -5.32  -4.16  -640.687561    2      1      
iter:  17  21:52:57  -5.53  -4.25  -640.687493    2      1      
iter:  18  21:56:06  -5.79  -4.39  -640.687704    2      1      
iter:  19  21:59:15  -6.09  -4.82  -640.687636    2      1      
iter:  20  22:02:24  -6.31  -4.71  -640.687949    2      1      
iter:  21  22:05:33  -6.55  -4.54  -640.687638    2      1      
iter:  22  22:08:43  -6.79  -4.83  -640.687749    2      1      
iter:  23  22:11:51  -6.89  -5.06  -640.687772    2      1      
iter:  24  22:15:01  -6.93  -4.93  -640.687703    2      1      
iter:  25  22:18:08  -6.97  -5.17  -640.687754    2      1      
iter:  26  22:21:15  -7.10  -5.33  -640.687702    2      1      
iter:  27  22:24:23  -7.29  -5.42  -640.687722    2      1      
iter:  28  22:27:30  -7.44  -5.68  -640.687719    2      1      

Converged after 28 iterations.

Dipole moment: (-59.226115, -41.720744, -0.823450) |e|*Ang

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

Kinetic:       +222.527402
Potential:     -430.736536
External:        +0.000000
XC:            -445.259802
Entropy (-ST):   -1.259297
Local:          +13.410865
--------------------------
Free energy:   -641.317368
Extrapolated:  -640.687719

Fermi level: -5.64965

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.53772    0.05470
  0   322     -5.52073    0.04800
  0   323     -5.49571    0.03925
  0   324     -5.39007    0.01542

  1   321     -5.77732    0.34750
  1   322     -5.74645    0.32210
  1   323     -5.70510    0.28230
  1   324     -5.68079    0.25655



Forces in eV/Ang:
  0 O     0.00000   -0.00026    0.79350
  1 Mo   -0.00000    0.00416   -3.10737
  2 Mo   -0.00000    0.00122    2.37190
  3 O     2.47056    0.00234   -0.42485
  4 O    -2.47056    0.00234   -0.42485
  5 O     0.00000   -0.00998    2.37655
  6 O    -0.00000    0.00332   -3.06066
  7 Mo    0.00000   -0.20840   -0.12281
  8 Mo   -0.00000    0.04642   -0.35566
  9 O     2.62096    0.01675   -0.21749
 10 O    -2.62096    0.01675   -0.21749
 11 O     0.00000   -0.02261    2.08175
 12 O    -0.00000    0.01467    0.02268
 13 Mo    0.00000   -0.02884    0.01846
 14 Mo   -0.00000    0.01022    0.01558
 15 O    -0.00133    0.00828   -0.00054
 16 O     0.00133    0.00828   -0.00054
 17 O     0.00000   -0.01846   -0.23255
 18 O     0.00000   -0.01748    0.00750
 19 Mo    0.00000   -0.15165    0.03517
 20 Mo   -0.00000    0.16464    0.90684
 21 O     0.04376   -0.06687   -0.03644
 22 O    -0.04376   -0.06687   -0.03644
 23 O     0.00000   -0.01596    0.07833
 24 O     0.00000   -0.00174    0.79873
 25 Mo    0.00000   -0.00808   -3.12367
 26 Mo   -0.00000    0.00223    2.35442
 27 O     2.47379   -0.00299   -0.42668
 28 O    -2.47379   -0.00299   -0.42668
 29 O    -0.00000    0.01374    2.35793
 30 O     0.00000   -0.02047   -3.01198
 31 Mo   -0.00000    0.23577   -0.07503
 32 Mo    0.00000   -0.03573   -0.36820
 33 O     2.63065   -0.01851   -0.24172
 34 O    -2.63065   -0.01851   -0.24172
 35 O    -0.00000    0.06549    2.26907
 36 O     0.00000   -0.01134    0.01448
 37 Mo    0.00000    0.01282   -0.02822
 38 Mo    0.00000   -0.03215   -0.05705
 39 O    -0.00842    0.00103    0.00153
 40 O     0.00842    0.00103    0.00153
 41 O    -0.00000    0.07543   -0.00307
 42 O     0.00000   -0.00192    0.01754
 43 Mo   -0.00000    0.18847   -0.01335
 44 Mo    0.00000   -0.17582    0.02504
 45 O     0.02955    0.13541    0.12822
 46 O    -0.02955    0.13541    0.12822
 47 O     0.00000   -0.16073    0.16210
 48 O     0.00000   -0.00121    0.79574
 49 Mo   -0.00000    0.00918   -3.10889
 50 Mo    0.00000   -0.00171    2.34485
 51 O     2.45873   -0.00075   -0.42767
 52 O    -2.45873   -0.00075   -0.42767
 53 O     0.00000   -0.00875    2.35538
 54 O    -0.00000    0.02101   -3.00420
 55 Mo    0.00000   -0.02338    0.14046
 56 Mo    0.00000   -0.00527   -0.38094
 57 O     2.61529    0.00635   -0.24840
 58 O    -2.61529    0.00635   -0.24840
 59 O     0.00000   -0.07881    2.38953
 60 O    -0.00000    0.00807    0.00498
 61 Mo    0.00000   -0.03491    0.06532
 62 Mo   -0.00000    0.02856   -0.02064
 63 O    -0.04714   -0.00147    0.01205
 64 O     0.04714   -0.00147    0.01205
 65 O    -0.00000    0.02100    0.02512
 66 O     0.00000   -0.00721   -0.01797
 67 Mo   -0.00000    0.05080   -0.20173
 68 Mo    0.00000   -0.01884    0.03813
 69 O     0.04653   -0.01491    0.09119
 70 O    -0.04653   -0.01491    0.09119
 71 O    -0.00000    0.12941    0.18335
 72 O    -0.00000    0.23168    0.04458
 73 N    -0.00000    0.81902   -0.15360
 74 O     0.00000   -0.02098   -0.25130
 75 N     0.00000   -1.17652   -0.25918

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     N                
                 N O               
          OMo   O   Mo O           
        O   O    O Mo              
         Mo   O     O O            
          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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.410319   24.433909    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.197679   25.744546    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.188467   24.578832    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.445557   25.686479    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:40:51  -2.96   +inf  -640.700272    3      1      
iter:   2  22:44:01  -3.49  -3.15  -640.836935    3      1      
iter:   3  22:47:13  -3.88  -2.48  -640.691132    3      1      
iter:   4  22:50:23  -4.28  -3.28  -640.686762    3      1      
iter:   5  22:53:35  -4.58  -3.58  -640.684096    3      1      
iter:   6  22:56:45  -4.42  -3.94  -640.684193    2      1      
iter:   7  22:59:57  -4.66  -4.06  -640.683531    2      1      
iter:   8  23:03:07  -4.96  -4.11  -640.684313    3      1      
iter:   9  23:06:18  -5.10  -4.14  -640.683861    3      1      
iter:  10  23:09:28  -5.53  -4.35  -640.683755    3      1      
iter:  11  23:12:38  -5.83  -4.20  -640.684143    3      1      
iter:  12  23:15:48  -6.14  -4.31  -640.683746    2      1      
iter:  13  23:18:58  -6.30  -4.75  -640.683794    2      1      
iter:  14  23:22:08  -6.61  -4.81  -640.683748    2      1      
iter:  15  23:25:18  -6.72  -4.86  -640.683835    2      1      
iter:  16  23:28:29  -6.92  -4.93  -640.683796    2      1      
iter:  17  23:31:39  -7.23  -4.90  -640.683530    2      1      
iter:  18  23:34:49  -7.14  -4.40  -640.683902    2      1      
iter:  19  23:37:59  -7.38  -4.82  -640.683779    2      1      
iter:  20  23:41:09  -7.61  -5.29  -640.683810    2      1      

Converged after 20 iterations.

Dipole moment: (-59.226216, -41.718733, -0.821613) |e|*Ang

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

Kinetic:       +222.441515
Potential:     -430.708368
External:        +0.000000
XC:            -445.197125
Entropy (-ST):   -1.259232
Local:          +13.409784
--------------------------
Free energy:   -641.313426
Extrapolated:  -640.683810

Fermi level: -5.64797

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.53613    0.05473
  0   322     -5.51902    0.04798
  0   323     -5.49308    0.03894
  0   324     -5.38847    0.01544

  1   321     -5.77441    0.34657
  1   322     -5.74464    0.32198
  1   323     -5.70361    0.28250
  1   324     -5.67914    0.25658



Forces in eV/Ang:
  0 O     0.00000   -0.00024    0.79341
  1 Mo   -0.00000    0.00452   -3.10789
  2 Mo   -0.00000    0.00124    2.37152
  3 O     2.47039    0.00235   -0.42492
  4 O    -2.47039    0.00235   -0.42492
  5 O     0.00000   -0.00999    2.37636
  6 O    -0.00000    0.00328   -3.06095
  7 Mo    0.00000   -0.20833   -0.12283
  8 Mo   -0.00000    0.04603   -0.35429
  9 O     2.62134    0.01663   -0.21776
 10 O    -2.62134    0.01663   -0.21776
 11 O     0.00000   -0.02275    2.08128
 12 O    -0.00000    0.01464    0.02113
 13 Mo    0.00000   -0.02976    0.01871
 14 Mo   -0.00000    0.01058    0.01608
 15 O    -0.00089    0.00864   -0.00080
 16 O     0.00089    0.00864   -0.00080
 17 O     0.00000   -0.01922   -0.25020
 18 O     0.00000   -0.01748    0.00709
 19 Mo    0.00000   -0.14976    0.03996
 20 Mo   -0.00000    0.18295    0.97518
 21 O     0.04360   -0.07002   -0.04066
 22 O    -0.04360   -0.07002   -0.04066
 23 O     0.00000   -0.01974    0.07762
 24 O     0.00000   -0.00171    0.79889
 25 Mo    0.00000   -0.00851   -3.12411
 26 Mo   -0.00000    0.00223    2.35397
 27 O     2.47361   -0.00300   -0.42673
 28 O    -2.47361   -0.00300   -0.42673
 29 O    -0.00000    0.01392    2.35762
 30 O     0.00000   -0.02057   -3.01218
 31 Mo   -0.00000    0.23584   -0.07495
 32 Mo    0.00000   -0.03562   -0.36749
 33 O     2.63071   -0.01832   -0.24181
 34 O    -2.63071   -0.01832   -0.24181
 35 O    -0.00000    0.06540    2.26886
 36 O     0.00000   -0.01189    0.01374
 37 Mo    0.00000    0.01208   -0.02979
 38 Mo    0.00000   -0.03200   -0.05639
 39 O    -0.00870    0.00095    0.00159
 40 O     0.00870    0.00095    0.00159
 41 O    -0.00000    0.08552   -0.00338
 42 O     0.00000   -0.00165    0.01635
 43 Mo   -0.00000    0.18946   -0.01592
 44 Mo    0.00000   -0.18424    0.01404
 45 O     0.03154    0.14627    0.13394
 46 O    -0.03154    0.14627    0.13394
 47 O     0.00000   -0.16246    0.16187
 48 O     0.00000   -0.00125    0.79585
 49 Mo   -0.00000    0.00924   -3.10945
 50 Mo    0.00000   -0.00176    2.34446
 51 O     2.45851   -0.00074   -0.42775
 52 O    -2.45851   -0.00074   -0.42775
 53 O     0.00000   -0.00891    2.35516
 54 O    -0.00000    0.02104   -3.00445
 55 Mo    0.00000   -0.02325    0.14037
 56 Mo    0.00000   -0.00502   -0.37934
 57 O     2.61542    0.00633   -0.24859
 58 O    -2.61542    0.00633   -0.24859
 59 O     0.00000   -0.07881    2.38969
 60 O    -0.00000    0.01011    0.00169
 61 Mo    0.00000   -0.04178    0.07050
 62 Mo   -0.00000    0.02789   -0.01993
 63 O    -0.04763   -0.00142    0.01186
 64 O     0.04763   -0.00142    0.01186
 65 O    -0.00000    0.02378    0.02683
 66 O     0.00000   -0.00662   -0.01866
 67 Mo   -0.00000    0.05304   -0.19982
 68 Mo    0.00000   -0.02587    0.03836
 69 O     0.04794   -0.01430    0.08939
 70 O    -0.04794   -0.01430    0.08939
 71 O    -0.00000    0.12871    0.18200
 72 O    -0.00000    0.22259   -0.01880
 73 N    -0.00000    0.84986   -0.07646
 74 O     0.00000   -0.01920   -0.24442
 75 N     0.00000   -1.19561   -0.32222

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     N                
                 N O               
          OMo   O   Mo O           
        O   O    O Mo              
         Mo   O     O O            
          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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.411896   24.431856    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.208809   25.747750    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.203104   24.584474    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.455156   25.687919    ( 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  23:50:52  -2.97   +inf  -640.690444    3      1      
iter:   2  23:54:03  -3.60  -3.24  -640.744001    3      1      
iter:   3  23:57:14  -3.96  -2.65  -640.692107    3      1      
iter:   4  00:00:24  -4.32  -3.17  -640.681884    3      1      
iter:   5  00:03:37  -4.59  -3.64  -640.679680    3      1      
iter:   6  00:06:46  -4.43  -3.95  -640.679954    2      1      
iter:   7  00:09:56  -4.68  -4.01  -640.679055    2      1      
iter:   8  00:13:06  -4.98  -4.07  -640.679960    3      1      
iter:   9  00:16:15  -5.12  -4.13  -640.679580    3      1      
iter:  10  00:19:24  -5.54  -4.35  -640.679274    3      1      
iter:  11  00:22:34  -5.88  -4.24  -640.679685    2      1      
iter:  12  00:25:43  -6.20  -4.38  -640.679352    2      1      
iter:  13  00:28:52  -6.38  -4.74  -640.679459    2      1      
iter:  14  00:32:02  -6.69  -4.75  -640.679317    2      1      
iter:  15  00:35:13  -6.86  -4.73  -640.679454    2      1      
iter:  16  00:38:24  -7.01  -4.93  -640.679414    2      1      
iter:  17  00:41:34  -7.28  -4.93  -640.679215    2      1      
iter:  18  00:44:45  -7.18  -4.49  -640.679504    2      1      
iter:  19  00:47:56  -7.53  -4.85  -640.679379    2      1      

Converged after 19 iterations.

Dipole moment: (-59.226322, -41.716762, -0.819569) |e|*Ang

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

Kinetic:       +222.347472
Potential:     -430.673008
External:        +0.000000
XC:            -445.133693
Entropy (-ST):   -1.259301
Local:          +13.409502
--------------------------
Free energy:   -641.309029
Extrapolated:  -640.679379

Fermi level: -5.64579

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.53411    0.05480
  0   322     -5.51705    0.04806
  0   323     -5.49000    0.03865
  0   324     -5.38622    0.01543

  1   321     -5.77091    0.34556
  1   322     -5.74238    0.32191
  1   323     -5.70155    0.28262
  1   324     -5.67715    0.25679



Forces in eV/Ang:
  0 O     0.00000   -0.00023    0.79305
  1 Mo   -0.00000    0.00487   -3.10750
  2 Mo   -0.00000    0.00125    2.37206
  3 O     2.47085    0.00236   -0.42474
  4 O    -2.47085    0.00236   -0.42474
  5 O     0.00000   -0.00999    2.37653
  6 O    -0.00000    0.00327   -3.06053
  7 Mo    0.00000   -0.20823   -0.12251
  8 Mo   -0.00000    0.04567   -0.35240
  9 O     2.62159    0.01651   -0.21767
 10 O    -2.62159    0.01651   -0.21767
 11 O     0.00000   -0.02288    2.08086
 12 O    -0.00000    0.01463    0.01980
 13 Mo    0.00000   -0.03046    0.01900
 14 Mo   -0.00000    0.01086    0.01661
 15 O    -0.00057    0.00893   -0.00098
 16 O     0.00057    0.00893   -0.00098
 17 O     0.00000   -0.02003   -0.26875
 18 O     0.00000   -0.01767    0.00631
 19 Mo    0.00000   -0.14838    0.04410
 20 Mo   -0.00000    0.19972    1.04227
 21 O     0.04352   -0.07353   -0.04478
 22 O    -0.04352   -0.07353   -0.04478
 23 O     0.00000   -0.02341    0.07687
 24 O     0.00000   -0.00169    0.79877
 25 Mo    0.00000   -0.00893   -3.12364
 26 Mo   -0.00000    0.00223    2.35443
 27 O     2.47407   -0.00300   -0.42652
 28 O    -2.47407   -0.00300   -0.42652
 29 O    -0.00000    0.01408    2.35772
 30 O     0.00000   -0.02071   -3.01165
 31 Mo   -0.00000    0.23590   -0.07451
 32 Mo    0.00000   -0.03554   -0.36632
 33 O     2.63065   -0.01810   -0.24157
 34 O    -2.63065   -0.01810   -0.24157
 35 O    -0.00000    0.06530    2.26867
 36 O     0.00000   -0.01248    0.01296
 37 Mo    0.00000    0.01088   -0.03128
 38 Mo    0.00000   -0.03185   -0.05557
 39 O    -0.00922    0.00081    0.00161
 40 O     0.00922    0.00081    0.00161
 41 O    -0.00000    0.09522   -0.00239
 42 O     0.00000   -0.00147    0.01492
 43 Mo   -0.00000    0.19069   -0.01843
 44 Mo    0.00000   -0.19077    0.00067
 45 O     0.03305    0.15716    0.13941
 46 O    -0.03305    0.15716    0.13941
 47 O     0.00000   -0.16425    0.16226
 48 O     0.00000   -0.00128    0.79568
 49 Mo   -0.00000    0.00930   -3.10910
 50 Mo    0.00000   -0.00181    2.34498
 51 O     2.45892   -0.00072   -0.42758
 52 O    -2.45892   -0.00072   -0.42758
 53 O     0.00000   -0.00906    2.35532
 54 O    -0.00000    0.02111   -3.00398
 55 Mo    0.00000   -0.02315    0.14062
 56 Mo    0.00000   -0.00476   -0.37734
 57 O     2.61544    0.00629   -0.24844
 58 O    -2.61544    0.00629   -0.24844
 59 O     0.00000   -0.07881    2.38982
 60 O    -0.00000    0.01204   -0.00127
 61 Mo    0.00000   -0.04825    0.07568
 62 Mo   -0.00000    0.02731   -0.01891
 63 O    -0.04842   -0.00131    0.01161
 64 O     0.04842   -0.00131    0.01161
 65 O    -0.00000    0.02648    0.02830
 66 O     0.00000   -0.00585   -0.01960
 67 Mo   -0.00000    0.05515   -0.19791
 68 Mo    0.00000   -0.03231    0.03862
 69 O     0.04922   -0.01382    0.08801
 70 O    -0.04922   -0.01382    0.08801
 71 O    -0.00000    0.12811    0.18086
 72 O    -0.00000    0.21059   -0.07308
 73 N    -0.00000    0.89796   -0.02390
 74 O     0.00000   -0.04651   -0.25107
 75 N     0.00000   -1.24417   -0.37188

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     N                
                 N O               
          OMo   O   Mo O           
        O   O    O Mo              
         Mo   O     O O            
          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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.413379   24.429487    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.220174   25.751050    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.217043   24.589926    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.464969   25.689575    ( 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  01:03:40  -2.99   +inf  -640.699466    3      1      
iter:   2  01:06:49  -3.38  -3.04  -640.960880    3      1      
iter:   3  01:10:00  -3.73  -2.36  -640.680902    3      1      
iter:   4  01:13:10  -4.14  -3.33  -640.678478    3      1      
iter:   5  01:16:20  -4.59  -3.55  -640.675460    3      1      
iter:   6  01:19:31  -4.44  -3.92  -640.675469    2      1      
iter:   7  01:22:42  -4.65  -4.10  -640.674975    2      1      
iter:   8  01:25:53  -4.96  -4.16  -640.675698    3      1      
iter:   9  01:29:04  -5.13  -4.14  -640.675191    3      1      
iter:  10  01:32:13  -5.58  -4.32  -640.675126    3      1      
iter:  11  01:35:22  -5.86  -4.20  -640.675533    3      1      
iter:  12  01:38:32  -6.21  -4.31  -640.675115    2      1      
iter:  13  01:41:43  -6.35  -4.74  -640.675143    2      1      
iter:  14  01:44:53  -6.65  -4.81  -640.675121    2      1      
iter:  15  01:48:02  -6.82  -4.87  -640.675195    2      1      
iter:  16  01:51:13  -7.03  -4.94  -640.675183    2      1      
iter:  17  01:54:23  -7.28  -4.86  -640.674864    2      1      
iter:  18  01:57:34  -7.15  -4.38  -640.675284    2      1      
iter:  19  02:00:44  -7.35  -4.78  -640.675177    2      1      
iter:  20  02:03:53  -7.53  -5.16  -640.675194    2      1      

Converged after 20 iterations.

Dipole moment: (-59.226410, -41.714806, -0.815818) |e|*Ang

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

Kinetic:       +222.287739
Potential:     -430.665679
External:        +0.000000
XC:            -445.076940
Entropy (-ST):   -1.259115
Local:          +13.409243
--------------------------
Free energy:   -641.304752
Extrapolated:  -640.675194

Fermi level: -5.64234

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.53078    0.05485
  0   322     -5.51340    0.04799
  0   323     -5.48558    0.03835
  0   324     -5.38286    0.01544

  1   321     -5.76629    0.34466
  1   322     -5.73871    0.32171
  1   323     -5.69843    0.28295
  1   324     -5.67363    0.25671



Forces in eV/Ang:
  0 O     0.00000   -0.00019    0.79308
  1 Mo   -0.00000    0.00518   -3.10791
  2 Mo   -0.00000    0.00127    2.37131
  3 O     2.47045    0.00237   -0.42496
  4 O    -2.47045    0.00237   -0.42496
  5 O     0.00000   -0.00997    2.37612
  6 O    -0.00000    0.00324   -3.06099
  7 Mo    0.00000   -0.20819   -0.12279
  8 Mo   -0.00000    0.04532   -0.35130
  9 O     2.62189    0.01637   -0.21803
 10 O    -2.62189    0.01637   -0.21803
 11 O     0.00000   -0.02301    2.08051
 12 O    -0.00000    0.01470    0.01828
 13 Mo    0.00000   -0.03127    0.01924
 14 Mo   -0.00000    0.01120    0.01713
 15 O    -0.00005    0.00929   -0.00123
 16 O     0.00005    0.00929   -0.00123
 17 O     0.00000   -0.02083   -0.28826
 18 O     0.00000   -0.01768    0.00606
 19 Mo    0.00000   -0.14673    0.04787
 20 Mo   -0.00000    0.21647    1.10457
 21 O     0.04397   -0.07728   -0.04924
 22 O    -0.04397   -0.07728   -0.04924
 23 O     0.00000   -0.02629    0.07648
 24 O     0.00000   -0.00167    0.79905
 25 Mo    0.00000   -0.00934   -3.12403
 26 Mo   -0.00000    0.00222    2.35360
 27 O     2.47365   -0.00300   -0.42673
 28 O    -2.47365   -0.00300   -0.42673
 29 O    -0.00000    0.01423    2.35720
 30 O     0.00000   -0.02078   -3.01206
 31 Mo   -0.00000    0.23596   -0.07464
 32 Mo    0.00000   -0.03544   -0.36581
 33 O     2.63072   -0.01792   -0.24177
 34 O    -2.63072   -0.01792   -0.24177
 35 O    -0.00000    0.06522    2.26861
 36 O     0.00000   -0.01301    0.01230
 37 Mo    0.00000    0.00985   -0.03249
 38 Mo    0.00000   -0.03157   -0.05522
 39 O    -0.00927    0.00066    0.00167
 40 O     0.00927    0.00066    0.00167
 41 O    -0.00000    0.10480   -0.00050
 42 O     0.00000   -0.00114    0.01441
 43 Mo   -0.00000    0.19207   -0.02042
 44 Mo    0.00000   -0.19798   -0.01434
 45 O     0.03463    0.16785    0.14528
 46 O    -0.03463    0.16785    0.14528
 47 O     0.00000   -0.16641    0.16278
 48 O     0.00000   -0.00134    0.79589
 49 Mo   -0.00000    0.00937   -3.10957
 50 Mo    0.00000   -0.00185    2.34424
 51 O     2.45847   -0.00071   -0.42781
 52 O    -2.45847   -0.00071   -0.42781
 53 O     0.00000   -0.00921    2.35496
 54 O    -0.00000    0.02112   -3.00440
 55 Mo    0.00000   -0.02299    0.14034
 56 Mo    0.00000   -0.00455   -0.37617
 57 O     2.61556    0.00631   -0.24872
 58 O    -2.61556    0.00631   -0.24872
 59 O     0.00000   -0.07881    2.39009
 60 O    -0.00000    0.01383   -0.00421
 61 Mo    0.00000   -0.05453    0.08067
 62 Mo   -0.00000    0.02657   -0.01837
 63 O    -0.04865   -0.00119    0.01156
 64 O     0.04865   -0.00119    0.01156
 65 O    -0.00000    0.02899    0.02968
 66 O     0.00000   -0.00537   -0.02002
 67 Mo   -0.00000    0.05688   -0.19723
 68 Mo    0.00000   -0.03814    0.03857
 69 O     0.05112   -0.01361    0.08685
 70 O    -0.05112   -0.01361    0.08685
 71 O    -0.00000    0.12762    0.17992
 72 O    -0.00000    0.20027   -0.12178
 73 N    -0.00000    0.91004    0.05783
 74 O     0.00000   -0.03611   -0.22609
 75 N     0.00000   -1.30317   -0.39745

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     N                
                 N O               
          OMo   O   Mo O           
        O   O    O Mo              
         Mo   O     O O            
          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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.414824   24.426991    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.231492   25.754672    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.230738   24.595562    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.474324   25.691563    ( 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  02:19:38  -3.00   +inf  -640.676611    3      1      
iter:   2  02:22:49  -3.74  -3.39  -640.681107    3      1      
iter:   3  02:25:58  -4.08  -3.02  -640.689896    3      1      
iter:   4  02:29:10  -4.45  -3.09  -640.672910    3      1      
iter:   5  02:32:19  -4.61  -3.73  -640.671728    3      1      
iter:   6  02:35:30  -4.43  -3.95  -640.672175    3      1      
iter:   7  02:38:40  -4.72  -3.96  -640.671000    2      1      
iter:   8  02:41:48  -5.00  -4.05  -640.672037    3      1      
iter:   9  02:44:58  -5.17  -4.12  -640.671579    3      1      
iter:  10  02:48:08  -5.59  -4.39  -640.671157    3      1      
iter:  11  02:51:17  -5.91  -4.16  -640.671674    2      1      
iter:  12  02:54:28  -6.26  -4.42  -640.671404    2      1      
iter:  13  02:57:37  -6.37  -4.78  -640.671458    2      1      
iter:  14  03:00:47  -6.73  -4.76  -640.671306    2      1      
iter:  15  03:03:57  -6.92  -4.68  -640.671485    2      1      
iter:  16  03:07:07  -7.05  -4.87  -640.671377    2      1      
iter:  17  03:10:17  -7.42  -4.91  -640.671482    2      1      

Converged after 17 iterations.

Dipole moment: (-59.226507, -41.713099, -0.811420) |e|*Ang

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

Kinetic:       +222.239907
Potential:     -430.668187
External:        +0.000000
XC:            -445.022850
Entropy (-ST):   -1.258988
Local:          +13.409141
--------------------------
Free energy:   -641.300976
Extrapolated:  -640.671482

Fermi level: -5.63812

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.52670    0.05491
  0   322     -5.50911    0.04796
  0   323     -5.48041    0.03805
  0   324     -5.37845    0.01541

  1   321     -5.76079    0.34367
  1   322     -5.73421    0.32147
  1   323     -5.69451    0.28327
  1   324     -5.66944    0.25674



Forces in eV/Ang:
  0 O     0.00000   -0.00017    0.79288
  1 Mo   -0.00000    0.00549   -3.10763
  2 Mo   -0.00000    0.00130    2.37140
  3 O     2.47054    0.00238   -0.42496
  4 O    -2.47054    0.00238   -0.42496
  5 O     0.00000   -0.00994    2.37568
  6 O    -0.00000    0.00326   -3.06099
  7 Mo    0.00000   -0.20814   -0.12301
  8 Mo   -0.00000    0.04501   -0.34986
  9 O     2.62193    0.01624   -0.21829
 10 O    -2.62193    0.01624   -0.21829
 11 O     0.00000   -0.02312    2.07994
 12 O    -0.00000    0.01486    0.01673
 13 Mo    0.00000   -0.03189    0.01904
 14 Mo   -0.00000    0.01144    0.01726
 15 O     0.00040    0.00964   -0.00163
 16 O    -0.00040    0.00964   -0.00163
 17 O     0.00000   -0.02210   -0.30940
 18 O     0.00000   -0.01789    0.00524
 19 Mo    0.00000   -0.14556    0.05095
 20 Mo   -0.00000    0.23089    1.16817
 21 O     0.04441   -0.08113   -0.05356
 22 O    -0.04441   -0.08113   -0.05356
 23 O     0.00000   -0.02961    0.07663
 24 O     0.00000   -0.00165    0.79908
 25 Mo    0.00000   -0.00973   -3.12367
 26 Mo   -0.00000    0.00222    2.35365
 27 O     2.47372   -0.00299   -0.42671
 28 O    -2.47372   -0.00299   -0.42671
 29 O    -0.00000    0.01437    2.35676
 30 O     0.00000   -0.02090   -3.01193
 31 Mo   -0.00000    0.23610   -0.07477
 32 Mo    0.00000   -0.03536   -0.36510
 33 O     2.63047   -0.01769   -0.24188
 34 O    -2.63047   -0.01769   -0.24188
 35 O    -0.00000    0.06514    2.26824
 36 O     0.00000   -0.01364    0.01128
 37 Mo    0.00000    0.00799   -0.03426
 38 Mo    0.00000   -0.03137   -0.05543
 39 O    -0.00962    0.00043    0.00153
 40 O     0.00962    0.00043    0.00153
 41 O    -0.00000    0.11424    0.00383
 42 O     0.00000   -0.00097    0.01362
 43 Mo   -0.00000    0.19367   -0.02345
 44 Mo    0.00000   -0.20317   -0.02862
 45 O     0.03676    0.17842    0.14972
 46 O    -0.03676    0.17842    0.14972
 47 O     0.00000   -0.16824    0.16410
 48 O     0.00000   -0.00137    0.79586
 49 Mo   -0.00000    0.00944   -3.10930
 50 Mo    0.00000   -0.00191    2.34432
 51 O     2.45850   -0.00070   -0.42783
 52 O    -2.45850   -0.00070   -0.42783
 53 O     0.00000   -0.00936    2.35454
 54 O    -0.00000    0.02113   -3.00435
 55 Mo    0.00000   -0.02293    0.14003
 56 Mo    0.00000   -0.00434   -0.37470
 57 O     2.61540    0.00625   -0.24891
 58 O    -2.61540    0.00625   -0.24891
 59 O     0.00000   -0.07883    2.39006
 60 O    -0.00000    0.01556   -0.00710
 61 Mo    0.00000   -0.05991    0.08503
 62 Mo   -0.00000    0.02602   -0.01803
 63 O    -0.04922   -0.00102    0.01127
 64 O     0.04922   -0.00102    0.01127
 65 O    -0.00000    0.03145    0.03027
 66 O     0.00000   -0.00462   -0.02060
 67 Mo   -0.00000    0.05859   -0.19634
 68 Mo    0.00000   -0.04368    0.03998
 69 O     0.05246   -0.01363    0.08590
 70 O    -0.05246   -0.01363    0.08590
 71 O    -0.00000    0.12727    0.17943
 72 O    -0.00000    0.17887   -0.17374
 73 N    -0.00000    0.94192    0.10450
 74 O     0.00000   -0.02279   -0.20774
 75 N     0.00000   -1.31728   -0.41886

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     N                
                 N O               
          OMo   O   Mo O           
        O   O    O Mo              
         Mo   O     O O            
          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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.412079   24.422924    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.237926   25.755119    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.234505   24.599960    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.483141   25.700615    ( 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  03:35:58  -3.19   +inf  -640.664823    3      1      
iter:   2  03:39:08  -3.83  -3.28  -640.668725    3      1      
iter:   3  03:42:19  -4.22  -3.14  -640.662636    3      1      
iter:   4  03:45:32  -4.40  -3.65  -640.660479    3      1      
iter:   5  03:48:42  -4.65  -3.19  -640.660483    2      1      
iter:   6  03:51:53  -4.62  -3.92  -640.659841    3      1      
iter:   7  03:55:03  -4.72  -4.03  -640.658640    2      1      
iter:   8  03:58:14  -4.93  -3.85  -640.659559    2      1      
iter:   9  04:01:23  -5.16  -4.00  -640.660319    3      1      
iter:  10  04:04:32  -5.55  -3.91  -640.659254    2      1      
iter:  11  04:07:41  -6.00  -4.33  -640.659673    2      1      
iter:  12  04:10:51  -5.97  -4.32  -640.659526    2      1      
iter:  13  04:14:01  -6.22  -4.54  -640.659533    2      1      
iter:  14  04:17:12  -6.42  -4.59  -640.659331    2      1      
iter:  15  04:20:21  -6.57  -4.73  -640.659297    2      1      
iter:  16  04:23:32  -7.00  -4.68  -640.659753    2      1      
iter:  17  04:26:42  -6.89  -4.37  -640.659238    2      1      
iter:  18  04:29:52  -7.10  -4.67  -640.659379    2      1      
iter:  19  04:33:00  -7.38  -5.04  -640.659398    2      1      
iter:  20  04:36:11  -7.50  -5.04  -640.659436    2      1      

Converged after 20 iterations.

Dipole moment: (-59.226528, -41.711097, -0.810084) |e|*Ang

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

Kinetic:       +221.934246
Potential:     -430.467868
External:        +0.000000
XC:            -444.905274
Entropy (-ST):   -1.259057
Local:          +13.408989
--------------------------
Free energy:   -641.288964
Extrapolated:  -640.659436

Fermi level: -5.63687

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.52559    0.05497
  0   322     -5.50795    0.04800
  0   323     -5.47843    0.03782
  0   324     -5.37734    0.01543

  1   321     -5.75866    0.34298
  1   322     -5.73291    0.32143
  1   323     -5.69343    0.28344
  1   324     -5.66828    0.25684



Forces in eV/Ang:
  0 O     0.00000   -0.00015    0.79267
  1 Mo   -0.00000    0.00557   -3.10810
  2 Mo   -0.00000    0.00129    2.37093
  3 O     2.47052    0.00237   -0.42509
  4 O    -2.47052    0.00237   -0.42509
  5 O     0.00000   -0.00999    2.37562
  6 O    -0.00000    0.00322   -3.06116
  7 Mo    0.00000   -0.20809   -0.12289
  8 Mo   -0.00000    0.04491   -0.34897
  9 O     2.62224    0.01618   -0.21814
 10 O    -2.62224    0.01618   -0.21814
 11 O     0.00000   -0.02322    2.07995
 12 O    -0.00000    0.01539    0.01639
 13 Mo    0.00000   -0.03142    0.01904
 14 Mo   -0.00000    0.01175    0.01808
 15 O     0.00055    0.00981   -0.00154
 16 O    -0.00055    0.00981   -0.00154
 17 O     0.00000   -0.02285   -0.33167
 18 O     0.00000   -0.01751    0.00544
 19 Mo    0.00000   -0.14409    0.05316
 20 Mo   -0.00000    0.23750    1.14594
 21 O     0.04778   -0.08574   -0.05756
 22 O    -0.04778   -0.08574   -0.05756
 23 O     0.00000   -0.03098    0.07517
 24 O     0.00000   -0.00167    0.79890
 25 Mo    0.00000   -0.00980   -3.12418
 26 Mo   -0.00000    0.00221    2.35311
 27 O     2.47371   -0.00298   -0.42684
 28 O    -2.47371   -0.00298   -0.42684
 29 O    -0.00000    0.01445    2.35679
 30 O     0.00000   -0.02095   -3.01215
 31 Mo   -0.00000    0.23605   -0.07454
 32 Mo    0.00000   -0.03532   -0.36425
 33 O     2.63081   -0.01768   -0.24167
 34 O    -2.63081   -0.01768   -0.24167
 35 O    -0.00000    0.06513    2.26854
 36 O     0.00000   -0.01366    0.01109
 37 Mo    0.00000    0.00500   -0.03228
 38 Mo    0.00000   -0.03128   -0.05434
 39 O    -0.00961    0.00035    0.00175
 40 O     0.00961    0.00035    0.00175
 41 O    -0.00000    0.11794    0.01798
 42 O     0.00000   -0.00051    0.01320
 43 Mo   -0.00000    0.19413   -0.02312
 44 Mo    0.00000   -0.20994    0.00027
 45 O     0.03812    0.18203    0.15056
 46 O    -0.03812    0.18203    0.15056
 47 O     0.00000   -0.16781    0.16295
 48 O     0.00000   -0.00137    0.79573
 49 Mo   -0.00000    0.00939   -3.10980
 50 Mo    0.00000   -0.00191    2.34382
 51 O     2.45847   -0.00068   -0.42798
 52 O    -2.45847   -0.00068   -0.42798
 53 O     0.00000   -0.00934    2.35452
 54 O    -0.00000    0.02122   -3.00453
 55 Mo    0.00000   -0.02282    0.14019
 56 Mo    0.00000   -0.00436   -0.37373
 57 O     2.61579    0.00631   -0.24877
 58 O    -2.61579    0.00631   -0.24877
 59 O     0.00000   -0.07883    2.39049
 60 O    -0.00000    0.01531   -0.00818
 61 Mo    0.00000   -0.05977    0.08702
 62 Mo   -0.00000    0.02556   -0.01712
 63 O    -0.04911   -0.00095    0.01153
 64 O     0.04911   -0.00095    0.01153
 65 O    -0.00000    0.03171    0.03241
 66 O     0.00000   -0.00503   -0.02106
 67 Mo   -0.00000    0.05844   -0.19490
 68 Mo    0.00000   -0.04439    0.03924
 69 O     0.05280   -0.01337    0.08432
 70 O    -0.05280   -0.01337    0.08432
 71 O    -0.00000    0.12612    0.17855
 72 O    -0.00000    0.27448   -0.06393
 73 N    -0.00000    1.01674    0.23449
 74 O    -0.00000    0.02515   -0.19599
 75 N     0.00000   -1.55225   -0.64249

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     N                
                 N O               
          OMo   O   Mo O           
        O   O    O Mo              
         Mo   O     O O            
          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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.412471   24.419555    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.248347   25.758311    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.243246   24.604588    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.491235   25.704586    ( 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  05:04:56  -3.18   +inf  -640.655307    3      1      
iter:   2  05:08:07  -3.79  -3.28  -640.730235    3      1      
iter:   3  05:11:18  -4.16  -2.74  -640.656169    3      1      
iter:   4  05:14:30  -4.57  -3.66  -640.657159    3      1      
iter:   5  05:17:40  -4.76  -3.70  -640.655332    3      1      
iter:   6  05:20:51  -4.58  -3.90  -640.656272    3      1      
iter:   7  05:24:00  -4.87  -3.93  -640.655016    3      1      
iter:   8  05:27:10  -5.24  -4.18  -640.655900    2      1      
iter:   9  05:30:18  -5.41  -4.11  -640.655549    2      1      
iter:  10  05:33:26  -5.71  -4.35  -640.654896    2      1      
iter:  11  05:36:35  -6.06  -4.16  -640.655464    2      1      
iter:  12  05:39:45  -6.39  -4.50  -640.655261    2      1      
iter:  13  05:42:55  -6.54  -4.88  -640.655292    2      1      
iter:  14  05:46:04  -6.79  -4.82  -640.655094    2      1      
iter:  15  05:49:13  -7.03  -4.60  -640.655365    2      1      
iter:  16  05:52:23  -7.41  -4.85  -640.655138    2      1      

Converged after 16 iterations.

Dipole moment: (-59.226586, -41.709595, -0.804027) |e|*Ang

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

Kinetic:       +221.997638
Potential:     -430.554935
External:        +0.000000
XC:            -444.876402
Entropy (-ST):   -1.259367
Local:          +13.408244
--------------------------
Free energy:   -641.284822
Extrapolated:  -640.655138

Fermi level: -5.63043

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.51921    0.05499
  0   322     -5.50214    0.04823
  0   323     -5.47130    0.03760
  0   324     -5.37105    0.01545

  1   321     -5.75088    0.34192
  1   322     -5.72659    0.32153
  1   323     -5.68702    0.28348
  1   324     -5.66230    0.25734



Forces in eV/Ang:
  0 O     0.00000   -0.00015    0.79186
  1 Mo   -0.00000    0.00576   -3.10707
  2 Mo   -0.00000    0.00129    2.37203
  3 O     2.47175    0.00233   -0.42476
  4 O    -2.47175    0.00233   -0.42476
  5 O     0.00000   -0.01003    2.37618
  6 O    -0.00000    0.00323   -3.06023
  7 Mo    0.00000   -0.20796   -0.12178
  8 Mo   -0.00000    0.04478   -0.34658
  9 O     2.62267    0.01604   -0.21772
 10 O    -2.62267    0.01604   -0.21772
 11 O     0.00000   -0.02335    2.07974
 12 O    -0.00000    0.01571    0.01537
 13 Mo    0.00000   -0.03169    0.02004
 14 Mo   -0.00000    0.01198    0.01893
 15 O     0.00063    0.01005   -0.00179
 16 O    -0.00063    0.01005   -0.00179
 17 O     0.00000   -0.02431   -0.35572
 18 O     0.00000   -0.01758    0.00492
 19 Mo    0.00000   -0.14313    0.05567
 20 Mo   -0.00000    0.24899    1.18103
 21 O     0.04869   -0.09073   -0.06187
 22 O    -0.04869   -0.09073   -0.06187
 23 O     0.00000   -0.03288    0.07573
 24 O     0.00000   -0.00165    0.79827
 25 Mo    0.00000   -0.01008   -3.12311
 26 Mo   -0.00000    0.00224    2.35414
 27 O     2.47495   -0.00297   -0.42649
 28 O    -2.47495   -0.00297   -0.42649
 29 O    -0.00000    0.01462    2.35743
 30 O     0.00000   -0.02113   -3.01110
 31 Mo   -0.00000    0.23605   -0.07336
 32 Mo    0.00000   -0.03536   -0.36249
 33 O     2.63108   -0.01751   -0.24115
 34 O    -2.63108   -0.01751   -0.24115
 35 O    -0.00000    0.06508    2.26837
 36 O     0.00000   -0.01397    0.01025
 37 Mo    0.00000    0.00269   -0.03163
 38 Mo    0.00000   -0.03108   -0.05306
 39 O    -0.01018    0.00011    0.00160
 40 O     0.01018    0.00011    0.00160
 41 O    -0.00000    0.12496    0.02698
 42 O     0.00000   -0.00033    0.01191
 43 Mo   -0.00000    0.19518   -0.02434
 44 Mo    0.00000   -0.21703   -0.00376
 45 O     0.03957    0.19102    0.15336
 46 O    -0.03957    0.19102    0.15336
 47 O     0.00000   -0.16915    0.16550
 48 O     0.00000   -0.00139    0.79505
 49 Mo   -0.00000    0.00946   -3.10877
 50 Mo    0.00000   -0.00198    2.34483
 51 O     2.45966   -0.00064   -0.42768
 52 O    -2.45966   -0.00064   -0.42768
 53 O     0.00000   -0.00946    2.35509
 54 O    -0.00000    0.02133   -3.00358
 55 Mo    0.00000   -0.02275    0.14119
 56 Mo    0.00000   -0.00419   -0.37149
 57 O     2.61612    0.00629   -0.24833
 58 O    -2.61612    0.00629   -0.24833
 59 O     0.00000   -0.07885    2.39060
 60 O    -0.00000    0.01604   -0.01033
 61 Mo    0.00000   -0.06221    0.09083
 62 Mo   -0.00000    0.02509   -0.01543
 63 O    -0.04995   -0.00079    0.01120
 64 O     0.04995   -0.00079    0.01120
 65 O    -0.00000    0.03319    0.03395
 66 O     0.00000   -0.00469   -0.02220
 67 Mo   -0.00000    0.05950   -0.19426
 68 Mo    0.00000   -0.04779    0.03830
 69 O     0.05269   -0.01365    0.08508
 70 O    -0.05269   -0.01365    0.08508
 71 O    -0.00000    0.12536    0.17906
 72 O    -0.00000    0.26910   -0.08050
 73 N    -0.00000    0.98526    0.39143
 74 O    -0.00000    0.04349   -0.16611
 75 N     0.00000   -1.62327   -0.76502

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     N                
                 N O               
          OMo   O   Mo O           
        O   O    O Mo              
         Mo   O     O O            
          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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.412587   24.416424    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.258621   25.762129    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.251434   24.609470    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.497840   25.708370    ( 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  06:17:59  -3.17   +inf  -640.714964    3      1      
iter:   2  06:21:11  -3.02  -2.79  -641.682356    3      1      
iter:   3  06:24:21  -3.35  -2.08  -640.657709    3      1      
iter:   4  06:27:31  -3.92  -3.36  -640.656955    3      1      
iter:   5  06:30:40  -4.51  -3.50  -640.653691    2      1      
iter:   6  06:33:50  -4.48  -3.94  -640.653232    3      1      
iter:   7  06:36:59  -4.50  -4.11  -640.653005    3      1      
iter:   8  06:40:09  -4.98  -4.24  -640.653014    2      1      
iter:   9  06:43:17  -5.21  -4.37  -640.653184    2      1      
iter:  10  06:46:26  -5.69  -4.33  -640.652211    2      1      
iter:  11  06:49:34  -5.82  -4.04  -640.653390    2      1      
iter:  12  06:52:44  -6.18  -4.21  -640.652754    2      1      
iter:  13  06:55:53  -6.40  -4.50  -640.652790    2      1      
iter:  14  06:59:03  -6.65  -4.71  -640.652935    2      1      
iter:  15  07:02:12  -6.83  -4.86  -640.652919    2      1      
iter:  16  07:05:21  -7.07  -4.96  -640.652990    2      1      
iter:  17  07:08:31  -7.30  -4.84  -640.652779    2      1      
iter:  18  07:11:40  -7.30  -4.82  -640.652990    2      1      
iter:  19  07:14:50  -7.64  -4.81  -640.652859    2      1      

Converged after 19 iterations.

Dipole moment: (-59.226617, -41.708086, -0.795268) |e|*Ang

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

Kinetic:       +222.166755
Potential:     -430.727254
External:        +0.000000
XC:            -444.871156
Entropy (-ST):   -1.259087
Local:          +13.408340
--------------------------
Free energy:   -641.282403
Extrapolated:  -640.652859

Fermi level: -5.62228

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.51120    0.05505
  0   322     -5.49366    0.04811
  0   323     -5.46224    0.03732
  0   324     -5.36292    0.01546

  1   321     -5.74160    0.34103
  1   322     -5.71808    0.32120
  1   323     -5.67935    0.28397
  1   324     -5.65401    0.25719



Forces in eV/Ang:
  0 O     0.00000   -0.00010    0.79194
  1 Mo   -0.00000    0.00597   -3.10731
  2 Mo   -0.00000    0.00133    2.37126
  3 O     2.47122    0.00236   -0.42484
  4 O    -2.47122    0.00236   -0.42484
  5 O     0.00000   -0.01001    2.37564
  6 O    -0.00000    0.00320   -3.06082
  7 Mo    0.00000   -0.20796   -0.12217
  8 Mo   -0.00000    0.04461   -0.34554
  9 O     2.62278    0.01591   -0.21796
 10 O    -2.62278    0.01591   -0.21796
 11 O     0.00000   -0.02348    2.07971
 12 O    -0.00000    0.01596    0.01381
 13 Mo    0.00000   -0.03231    0.02047
 14 Mo   -0.00000    0.01240    0.01933
 15 O     0.00122    0.01039   -0.00179
 16 O    -0.00122    0.01039   -0.00179
 17 O     0.00000   -0.02665   -0.37858
 18 O     0.00000   -0.01762    0.00478
 19 Mo    0.00000   -0.14124    0.05860
 20 Mo   -0.00000    0.26041    1.23437
 21 O     0.05058   -0.09512   -0.06677
 22 O    -0.05058   -0.09512   -0.06677
 23 O     0.00000   -0.03497    0.07709
 24 O     0.00000   -0.00166    0.79850
 25 Mo    0.00000   -0.01034   -3.12336
 26 Mo   -0.00000    0.00222    2.35331
 27 O     2.47438   -0.00297   -0.42656
 28 O    -2.47438   -0.00297   -0.42656
 29 O    -0.00000    0.01471    2.35692
 30 O     0.00000   -0.02116   -3.01164
 31 Mo   -0.00000    0.23613   -0.07362
 32 Mo    0.00000   -0.03532   -0.36203
 33 O     2.63107   -0.01739   -0.24128
 34 O    -2.63107   -0.01739   -0.24128
 35 O    -0.00000    0.06500    2.26862
 36 O     0.00000   -0.01448    0.00965
 37 Mo    0.00000    0.00152   -0.03118
 38 Mo    0.00000   -0.03069   -0.05323
 39 O    -0.01024   -0.00001    0.00192
 40 O     0.01024   -0.00001    0.00192
 41 O    -0.00000    0.13220    0.03637
 42 O     0.00000   -0.00007    0.01194
 43 Mo   -0.00000    0.19559   -0.02626
 44 Mo    0.00000   -0.22466   -0.01630
 45 O     0.04099    0.19868    0.15548
 46 O    -0.04099    0.19868    0.15548
 47 O     0.00000   -0.17147    0.16704
 48 O     0.00000   -0.00141    0.79524
 49 Mo   -0.00000    0.00949   -3.10903
 50 Mo    0.00000   -0.00201    2.34408
 51 O     2.45908   -0.00064   -0.42778
 52 O    -2.45908   -0.00064   -0.42778
 53 O     0.00000   -0.00955    2.35463
 54 O    -0.00000    0.02132   -3.00409
 55 Mo    0.00000   -0.02262    0.14087
 56 Mo    0.00000   -0.00408   -0.37059
 57 O     2.61614    0.00633   -0.24852
 58 O    -2.61614    0.00633   -0.24852
 59 O     0.00000   -0.07882    2.39109
 60 O    -0.00000    0.01705   -0.01274
 61 Mo    0.00000   -0.06521    0.09416
 62 Mo   -0.00000    0.02422   -0.01527
 63 O    -0.05012   -0.00078    0.01155
 64 O     0.05012   -0.00078    0.01155
 65 O    -0.00000    0.03443    0.03510
 66 O     0.00000   -0.00458   -0.02198
 67 Mo   -0.00000    0.06103   -0.19585
 68 Mo    0.00000   -0.04989    0.03802
 69 O     0.05347   -0.01436    0.08549
 70 O    -0.05347   -0.01436    0.08549
 71 O    -0.00000    0.12582    0.17983
 72 O    -0.00000    0.24219   -0.14203
 73 N    -0.00000    0.91401    0.50621
 74 O    -0.00000    0.08572   -0.15454
 75 N     0.00000   -1.59432   -0.83974

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     N                
                 N O               
          OMo   O   Mo O           
        O   O    O Mo              
         Mo   O     O O            
          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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.412392   24.412872    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.268806   25.766659    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.260052   24.614538    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.504288   25.711970    ( 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  07:31:26  -3.17   +inf  -640.661586    3      1      
iter:   2  07:34:38  -3.74  -3.27  -640.710964    3      1      
iter:   3  07:37:49  -4.02  -2.66  -640.655880    3      1      
iter:   4  07:41:01  -4.39  -3.51  -640.654746    3      1      
iter:   5  07:44:11  -4.67  -3.61  -640.652452    2      1      
iter:   6  07:47:20  -4.36  -3.94  -640.652123    3      1      
iter:   7  07:50:30  -4.90  -4.22  -640.652162    2      1      
iter:   8  07:53:41  -5.05  -4.29  -640.652947    2      1      
iter:   9  07:56:50  -5.43  -4.02  -640.650815    2      1      
iter:  10  08:00:00  -5.58  -3.77  -640.651732    2      1      
iter:  11  08:03:09  -5.96  -4.29  -640.652284    2      1      
iter:  12  08:06:18  -6.32  -4.36  -640.651948    2      1      
iter:  13  08:09:27  -6.47  -4.73  -640.651875    2      1      
iter:  14  08:12:37  -6.69  -4.70  -640.652052    2      1      
iter:  15  08:15:47  -7.02  -4.89  -640.651968    2      1      
iter:  16  08:18:56  -7.29  -4.92  -640.652071    2      1      
iter:  17  08:22:07  -7.57  -4.93  -640.652030    2      1      

Converged after 17 iterations.

Dipole moment: (-59.226659, -41.707000, -0.784705) |e|*Ang

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

Kinetic:       +222.340366
Potential:     -430.906691
External:        +0.000000
XC:            -444.863994
Entropy (-ST):   -1.258885
Local:          +13.407732
--------------------------
Free energy:   -641.281472
Extrapolated:  -640.652030

Fermi level: -5.61228

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.50120    0.05505
  0   322     -5.48352    0.04806
  0   323     -5.45129    0.03702
  0   324     -5.35273    0.01543

  1   321     -5.73030    0.33999
  1   322     -5.70768    0.32085
  1   323     -5.66981    0.28444
  1   324     -5.64398    0.25715



Forces in eV/Ang:
  0 O     0.00000   -0.00007    0.79154
  1 Mo   -0.00000    0.00621   -3.10751
  2 Mo   -0.00000    0.00137    2.37112
  3 O     2.47120    0.00235   -0.42494
  4 O    -2.47120    0.00235   -0.42494
  5 O     0.00000   -0.00999    2.37521
  6 O    -0.00000    0.00319   -3.06078
  7 Mo    0.00000   -0.20794   -0.12266
  8 Mo   -0.00000    0.04447   -0.34435
  9 O     2.62272    0.01575   -0.21837
 10 O    -2.62272    0.01575   -0.21837
 11 O     0.00000   -0.02360    2.07915
 12 O    -0.00000    0.01643    0.01182
 13 Mo    0.00000   -0.03260    0.02039
 14 Mo   -0.00000    0.01278    0.01881
 15 O     0.00176    0.01082   -0.00268
 16 O    -0.00176    0.01082   -0.00268
 17 O     0.00000   -0.02944   -0.40410
 18 O     0.00000   -0.01773    0.00394
 19 Mo    0.00000   -0.14039    0.06039
 20 Mo   -0.00000    0.27192    1.28511
 21 O     0.05278   -0.10071   -0.07263
 22 O    -0.05278   -0.10071   -0.07263
 23 O     0.00000   -0.03713    0.07915
 24 O     0.00000   -0.00166    0.79830
 25 Mo    0.00000   -0.01062   -3.12353
 26 Mo   -0.00000    0.00219    2.35310
 27 O     2.47430   -0.00292   -0.42664
 28 O    -2.47430   -0.00292   -0.42664
 29 O    -0.00000    0.01482    2.35659
 30 O     0.00000   -0.02124   -3.01160
 31 Mo   -0.00000    0.23624   -0.07400
 32 Mo    0.00000   -0.03526   -0.36156
 33 O     2.63083   -0.01721   -0.24156
 34 O    -2.63083   -0.01721   -0.24156
 35 O    -0.00000    0.06498    2.26812
 36 O     0.00000   -0.01508    0.00848
 37 Mo    0.00000   -0.00005   -0.03152
 38 Mo    0.00000   -0.03022   -0.05416
 39 O    -0.01039   -0.00026    0.00133
 40 O     0.01039   -0.00026    0.00133
 41 O    -0.00000    0.14012    0.04525
 42 O     0.00000    0.00029    0.01195
 43 Mo   -0.00000    0.19704   -0.02919
 44 Mo    0.00000   -0.23389   -0.02940
 45 O     0.04289    0.20746    0.15775
 46 O    -0.04289    0.20746    0.15775
 47 O     0.00000   -0.17343    0.16903
 48 O     0.00000   -0.00143    0.79498
 49 Mo   -0.00000    0.00953   -3.10922
 50 Mo    0.00000   -0.00207    2.34394
 51 O     2.45897   -0.00066   -0.42790
 52 O    -2.45897   -0.00066   -0.42790
 53 O     0.00000   -0.00967    2.35429
 54 O    -0.00000    0.02133   -3.00404
 55 Mo    0.00000   -0.02253    0.14037
 56 Mo    0.00000   -0.00400   -0.36953
 57 O     2.61596    0.00631   -0.24889
 58 O    -2.61596    0.00631   -0.24889
 59 O     0.00000   -0.07887    2.39091
 60 O    -0.00000    0.01803   -0.01558
 61 Mo    0.00000   -0.06801    0.09671
 62 Mo   -0.00000    0.02333   -0.01559
 63 O    -0.05039   -0.00072    0.01105
 64 O     0.05039   -0.00072    0.01105
 65 O    -0.00000    0.03556    0.03552
 66 O     0.00000   -0.00457   -0.02180
 67 Mo   -0.00000    0.06262   -0.19841
 68 Mo    0.00000   -0.05183    0.03757
 69 O     0.05492   -0.01537    0.08623
 70 O    -0.05492   -0.01537    0.08623
 71 O    -0.00000    0.12598    0.18060
 72 O    -0.00000    0.21593   -0.19278
 73 N    -0.00000    0.90106    0.54557
 74 O    -0.00000    0.12750   -0.14174
 75 N     0.00000   -1.47734   -0.90456

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     N                
                 N O               
          OMo   O   Mo O           
        O   O    O Mo              
         Mo   O     O O            
          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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.412446   24.409586    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.278538   25.771549    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.268072   24.619493    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.509564   25.715783    ( 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  08:42:35  -3.20   +inf  -640.654973    3      1      
iter:   2  08:45:45  -3.67  -3.22  -640.784605    3      1      
iter:   3  08:48:56  -4.04  -2.60  -640.655161    3      1      
iter:   4  08:52:07  -4.36  -3.70  -640.654190    2      1      
iter:   5  08:55:17  -4.54  -3.72  -640.653228    3      1      
iter:   6  08:58:27  -4.32  -3.69  -640.654171    3      1      
iter:   7  09:01:38  -4.71  -3.84  -640.652765    3      1      
iter:   8  09:04:48  -5.24  -4.22  -640.653822    2      1      
iter:   9  09:07:59  -5.36  -3.96  -640.652696    2      1      
iter:  10  09:11:10  -5.68  -4.38  -640.652964    2      1      
iter:  11  09:14:21  -5.91  -4.41  -640.652670    2      1      
iter:  12  09:17:32  -6.11  -4.40  -640.652754    2      1      
iter:  13  09:20:42  -6.44  -4.81  -640.652867    2      1      
iter:  14  09:23:52  -6.67  -4.77  -640.652657    2      1      
iter:  15  09:27:01  -7.06  -4.66  -640.652907    2      1      
iter:  16  09:30:12  -7.23  -4.75  -640.652756    2      1      
iter:  17  09:33:24  -7.45  -5.00  -640.652850    2      1      

Converged after 17 iterations.

Dipole moment: (-59.226686, -41.706190, -0.773505) |e|*Ang

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

Kinetic:       +222.556569
Potential:     -431.118559
External:        +0.000000
XC:            -444.868465
Entropy (-ST):   -1.258780
Local:          +13.406995
--------------------------
Free energy:   -641.282240
Extrapolated:  -640.652850

Fermi level: -5.60147

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.49036    0.05503
  0   322     -5.47273    0.04806
  0   323     -5.43963    0.03676
  0   324     -5.34180    0.01541

  1   321     -5.71822    0.33897
  1   322     -5.69654    0.32055
  1   323     -5.65938    0.28482
  1   324     -5.63320    0.25718



Forces in eV/Ang:
  0 O     0.00000   -0.00005    0.79119
  1 Mo   -0.00000    0.00643   -3.10711
  2 Mo   -0.00000    0.00136    2.37119
  3 O     2.47115    0.00235   -0.42494
  4 O    -2.47115    0.00235   -0.42494
  5 O     0.00000   -0.01000    2.37498
  6 O    -0.00000    0.00317   -3.06054
  7 Mo    0.00000   -0.20791   -0.12254
  8 Mo   -0.00000    0.04432   -0.34283
  9 O     2.62285    0.01563   -0.21851
 10 O    -2.62285    0.01563   -0.21851
 11 O     0.00000   -0.02376    2.07850
 12 O    -0.00000    0.01697    0.00981
 13 Mo    0.00000   -0.03321    0.02098
 14 Mo   -0.00000    0.01309    0.01886
 15 O     0.00203    0.01118   -0.00340
 16 O    -0.00203    0.01118   -0.00340
 17 O     0.00000   -0.03220   -0.42841
 18 O     0.00000   -0.01774    0.00328
 19 Mo    0.00000   -0.13870    0.06166
 20 Mo   -0.00000    0.28473    1.33606
 21 O     0.05460   -0.10602   -0.07861
 22 O    -0.05460   -0.10602   -0.07861
 23 O     0.00000   -0.03874    0.08089
 24 O     0.00000   -0.00167    0.79811
 25 Mo    0.00000   -0.01093   -3.12313
 26 Mo   -0.00000    0.00217    2.35311
 27 O     2.47427   -0.00295   -0.42662
 28 O    -2.47427   -0.00295   -0.42662
 29 O    -0.00000    0.01492    2.35636
 30 O     0.00000   -0.02138   -3.01132
 31 Mo   -0.00000    0.23625   -0.07382
 32 Mo    0.00000   -0.03525   -0.36063
 33 O     2.63085   -0.01713   -0.24156
 34 O    -2.63085   -0.01713   -0.24156
 35 O    -0.00000    0.06495    2.26761
 36 O     0.00000   -0.01555    0.00756
 37 Mo    0.00000   -0.00113   -0.03107
 38 Mo    0.00000   -0.02992   -0.05463
 39 O    -0.01056   -0.00049    0.00087
 40 O     0.01056   -0.00049    0.00087
 41 O    -0.00000    0.14776    0.05355
 42 O     0.00000    0.00041    0.01174
 43 Mo   -0.00000    0.19774   -0.03181
 44 Mo    0.00000   -0.24472   -0.03836
 45 O     0.04471    0.21589    0.16004
 46 O    -0.04471    0.21589    0.16004
 47 O     0.00000   -0.17590    0.17119
 48 O     0.00000   -0.00144    0.79475
 49 Mo   -0.00000    0.00960   -3.10885
 50 Mo    0.00000   -0.00207    2.34399
 51 O     2.45891   -0.00061   -0.42793
 52 O    -2.45891   -0.00061   -0.42793
 53 O     0.00000   -0.00974    2.35410
 54 O    -0.00000    0.02141   -3.00380
 55 Mo    0.00000   -0.02236    0.14048
 56 Mo    0.00000   -0.00387   -0.36809
 57 O     2.61606    0.00635   -0.24893
 58 O    -2.61606    0.00635   -0.24893
 59 O     0.00000   -0.07888    2.39073
 60 O    -0.00000    0.01880   -0.01823
 61 Mo    0.00000   -0.07054    0.09935
 62 Mo   -0.00000    0.02269   -0.01549
 63 O    -0.05053   -0.00063    0.01064
 64 O     0.05053   -0.00063    0.01064
 65 O    -0.00000    0.03662    0.03605
 66 O     0.00000   -0.00441   -0.02211
 67 Mo   -0.00000    0.06361   -0.20119
 68 Mo    0.00000   -0.05346    0.03621
 69 O     0.05626   -0.01639    0.08741
 70 O    -0.05626   -0.01639    0.08741
 71 O    -0.00000    0.12657    0.18166
 72 O    -0.00000    0.18326   -0.25332
 73 N    -0.00000    0.76840    0.64884
 74 O    -0.00000    0.13510   -0.12166
 75 N     0.00000   -1.37974   -1.01116

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     N                
                 N O               
          OMo   O   Mo O           
        O   O    O Mo              
         Mo   O     O O            
          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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.412586   24.406110    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.286872   25.778673    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.275008   24.624647    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.512737   25.719095    ( 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  09:54:15  -3.21   +inf  -640.668924    3      1      
iter:   2  09:57:26  -3.33  -2.97  -641.075079    3      1      
iter:   3  10:00:36  -3.71  -2.34  -640.660488    3      1      
iter:   4  10:03:47  -4.17  -3.58  -640.660035    3      1      
iter:   5  10:06:57  -4.35  -3.68  -640.657758    3      1      
iter:   6  10:10:08  -4.19  -3.64  -640.658306    3      1      
iter:   7  10:13:18  -4.57  -3.90  -640.658041    3      1      
iter:   8  10:16:30  -5.03  -4.11  -640.656911    2      1      
iter:   9  10:19:42  -5.31  -3.98  -640.659838    2      1      
iter:  10  10:22:52  -5.46  -3.73  -640.657665    2      1      
iter:  11  10:26:02  -5.76  -4.47  -640.657393    2      1      
iter:  12  10:29:12  -5.85  -4.32  -640.657382    2      1      
iter:  13  10:32:22  -6.19  -4.42  -640.657615    2      1      
iter:  14  10:35:33  -6.55  -4.82  -640.657491    2      1      
iter:  15  10:38:43  -6.77  -4.69  -640.657650    2      1      
iter:  16  10:41:53  -6.97  -4.88  -640.657556    2      1      
iter:  17  10:45:03  -7.17  -4.86  -640.657562    2      1      
iter:  18  10:48:13  -7.26  -4.90  -640.657605    2      1      
iter:  19  10:51:22  -7.49  -5.17  -640.657602    2      1      

Converged after 19 iterations.

Dipole moment: (-59.226691, -41.706306, -0.759683) |e|*Ang

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

Kinetic:       +222.798451
Potential:     -431.353024
External:        +0.000000
XC:            -444.880240
Entropy (-ST):   -1.258795
Local:          +13.406609
--------------------------
Free energy:   -641.287000
Extrapolated:  -640.657602

Fermi level: -5.58795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.47688    0.05505
  0   322     -5.45939    0.04813
  0   323     -5.42540    0.03654
  0   324     -5.32854    0.01545

  1   321     -5.70346    0.33797
  1   322     -5.68282    0.32038
  1   323     -5.64615    0.28512
  1   324     -5.61987    0.25738



Forces in eV/Ang:
  0 O     0.00000   -0.00003    0.79070
  1 Mo   -0.00000    0.00663   -3.10655
  2 Mo   -0.00000    0.00138    2.37139
  3 O     2.47167    0.00233   -0.42488
  4 O    -2.47167    0.00233   -0.42488
  5 O     0.00000   -0.01001    2.37477
  6 O    -0.00000    0.00315   -3.06073
  7 Mo    0.00000   -0.20786   -0.12271
  8 Mo   -0.00000    0.04425   -0.34124
  9 O     2.62326    0.01541   -0.21862
 10 O    -2.62326    0.01541   -0.21862
 11 O     0.00000   -0.02392    2.07843
 12 O    -0.00000    0.01726    0.00819
 13 Mo    0.00000   -0.03408    0.02312
 14 Mo   -0.00000    0.01349    0.02012
 15 O     0.00260    0.01148   -0.00343
 16 O    -0.00260    0.01148   -0.00343
 17 O     0.00000   -0.03572   -0.45198
 18 O     0.00000   -0.01795    0.00318
 19 Mo    0.00000   -0.13758    0.06258
 20 Mo   -0.00000    0.29501    1.40317
 21 O     0.05621   -0.11251   -0.08484
 22 O    -0.05621   -0.11251   -0.08484
 23 O     0.00000   -0.04062    0.08263
 24 O     0.00000   -0.00167    0.79781
 25 Mo    0.00000   -0.01122   -3.12255
 26 Mo   -0.00000    0.00218    2.35324
 27 O     2.47476   -0.00293   -0.42655
 28 O    -2.47476   -0.00293   -0.42655
 29 O    -0.00000    0.01505    2.35629
 30 O     0.00000   -0.02149   -3.01143
 31 Mo   -0.00000    0.23631   -0.07386
 32 Mo    0.00000   -0.03531   -0.35997
 33 O     2.63111   -0.01692   -0.24157
 34 O    -2.63111   -0.01692   -0.24157
 35 O    -0.00000    0.06491    2.26764
 36 O     0.00000   -0.01627    0.00691
 37 Mo    0.00000   -0.00143   -0.02882
 38 Mo    0.00000   -0.02951   -0.05338
 39 O    -0.01082   -0.00067    0.00110
 40 O     0.01082   -0.00067    0.00110
 41 O    -0.00000    0.15523    0.06416
 42 O     0.00000    0.00042    0.01124
 43 Mo   -0.00000    0.19811   -0.03525
 44 Mo    0.00000   -0.25366   -0.06010
 45 O     0.04559    0.22525    0.16121
 46 O    -0.04559    0.22525    0.16121
 47 O     0.00000   -0.17885    0.17356
 48 O     0.00000   -0.00146    0.79439
 49 Mo   -0.00000    0.00969   -3.10824
 50 Mo    0.00000   -0.00213    2.34414
 51 O     2.45937   -0.00059   -0.42789
 52 O    -2.45937   -0.00059   -0.42789
 53 O     0.00000   -0.00989    2.35403
 54 O    -0.00000    0.02145   -3.00395
 55 Mo    0.00000   -0.02226    0.14030
 56 Mo    0.00000   -0.00367   -0.36697
 57 O     2.61632    0.00636   -0.24900
 58 O    -2.61632    0.00636   -0.24900
 59 O     0.00000   -0.07888    2.39101
 60 O    -0.00000    0.01979   -0.02053
 61 Mo    0.00000   -0.07285    0.10392
 62 Mo   -0.00000    0.02182   -0.01364
 63 O    -0.05112   -0.00061    0.01086
 64 O     0.05112   -0.00061    0.01086
 65 O    -0.00000    0.03717    0.03775
 66 O     0.00000   -0.00419   -0.02232
 67 Mo   -0.00000    0.06539   -0.20504
 68 Mo    0.00000   -0.05500    0.03307
 69 O     0.05583   -0.01802    0.09072
 70 O    -0.05583   -0.01802    0.09072
 71 O    -0.00000    0.12760    0.18253
 72 O    -0.00000    0.12909   -0.32913
 73 N    -0.00000    0.71469    0.79118
 74 O    -0.00000    0.13284   -0.05986
 75 N     0.00000   -1.27523   -1.10990

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     N                
                 N O               
          OMo   O   Mo O           
        O   O    O Mo              
         Mo   O     O O            
          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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.412246   24.402316    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.294046   25.788992    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.278879   24.630278    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.512057   25.722127    ( 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  11:10:43  -3.13   +inf  -640.678377    3      1      
iter:   2  11:13:54  -3.52  -3.14  -640.822833    3      1      
iter:   3  11:17:05  -3.90  -2.56  -640.672171    3      1      
iter:   4  11:20:16  -4.18  -3.30  -640.673484    3      1      
iter:   5  11:23:27  -4.16  -3.55  -640.670883    3      1      
iter:   6  11:26:38  -4.12  -3.69  -640.668673    3      1      
iter:   7  11:29:48  -4.38  -3.87  -640.670413    3      1      
iter:   8  11:32:59  -4.76  -3.83  -640.668617    3      1      
iter:   9  11:36:09  -5.01  -4.02  -640.669014    2      1      
iter:  10  11:39:19  -5.28  -4.22  -640.669099    3      1      
iter:  11  11:42:31  -5.58  -4.15  -640.668603    3      1      
iter:  12  11:45:42  -5.83  -4.08  -640.668866    3      1      
iter:  13  11:48:53  -6.15  -4.57  -640.669033    2      1      
iter:  14  11:52:04  -6.49  -4.74  -640.668727    2      1      
iter:  15  11:55:15  -6.72  -4.45  -640.669088    2      1      
iter:  16  11:58:26  -7.13  -4.78  -640.669029    2      1      
iter:  17  12:01:39  -7.35  -4.93  -640.668991    2      1      
iter:  18  12:04:51  -7.28  -4.86  -640.668847    2      1      
iter:  19  12:08:03  -7.47  -4.70  -640.669040    2      1      

Converged after 19 iterations.

Dipole moment: (-59.226678, -41.706752, -0.738311) |e|*Ang

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

Kinetic:       +223.245705
Potential:     -431.750682
External:        +0.000000
XC:            -444.940702
Entropy (-ST):   -1.258553
Local:          +13.405915
--------------------------
Free energy:   -641.298317
Extrapolated:  -640.669040

Fermi level: -5.56745

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.45646    0.05509
  0   322     -5.43879    0.04810
  0   323     -5.40401    0.03627
  0   324     -5.30799    0.01544

  1   321     -5.68165    0.33691
  1   322     -5.66185    0.31996
  1   323     -5.62626    0.28574
  1   324     -5.59934    0.25735



Forces in eV/Ang:
  0 O     0.00000    0.00002    0.79018
  1 Mo   -0.00000    0.00683   -3.10593
  2 Mo   -0.00000    0.00140    2.37147
  3 O     2.47173    0.00233   -0.42479
  4 O    -2.47173    0.00233   -0.42479
  5 O     0.00000   -0.00999    2.37439
  6 O    -0.00000    0.00313   -3.06083
  7 Mo    0.00000   -0.20788   -0.12295
  8 Mo   -0.00000    0.04425   -0.33958
  9 O     2.62330    0.01518   -0.21887
 10 O    -2.62330    0.01518   -0.21887
 11 O     0.00000   -0.02410    2.07793
 12 O    -0.00000    0.01774    0.00546
 13 Mo    0.00000   -0.03537    0.02466
 14 Mo   -0.00000    0.01402    0.02013
 15 O     0.00328    0.01198   -0.00404
 16 O    -0.00328    0.01198   -0.00404
 17 O     0.00000   -0.04067   -0.47712
 18 O     0.00000   -0.01815    0.00290
 19 Mo    0.00000   -0.13606    0.06287
 20 Mo   -0.00000    0.30102    1.49611
 21 O     0.05809   -0.12002   -0.09298
 22 O    -0.05809   -0.12002   -0.09298
 23 O     0.00000   -0.04194    0.08754
 24 O     0.00000   -0.00170    0.79747
 25 Mo    0.00000   -0.01153   -3.12194
 26 Mo   -0.00000    0.00217    2.35323
 27 O     2.47478   -0.00292   -0.42644
 28 O    -2.47478   -0.00292   -0.42644
 29 O    -0.00000    0.01513    2.35603
 30 O     0.00000   -0.02161   -3.01144
 31 Mo   -0.00000    0.23640   -0.07400
 32 Mo    0.00000   -0.03539   -0.35939
 33 O     2.63107   -0.01675   -0.24173
 34 O    -2.63107   -0.01675   -0.24173
 35 O    -0.00000    0.06487    2.26704
 36 O     0.00000   -0.01723    0.00587
 37 Mo    0.00000   -0.00053   -0.02726
 38 Mo    0.00000   -0.02880   -0.05430
 39 O    -0.01095   -0.00100    0.00083
 40 O     0.01095   -0.00100    0.00083
 41 O    -0.00000    0.16307    0.07566
 42 O     0.00000    0.00046    0.01178
 43 Mo   -0.00000    0.19841   -0.03931
 44 Mo    0.00000   -0.26752   -0.09334
 45 O     0.04620    0.23484    0.16138
 46 O    -0.04620    0.23484    0.16138
 47 O     0.00000   -0.18305    0.17833
 48 O     0.00000   -0.00147    0.79396
 49 Mo   -0.00000    0.00982   -3.10758
 50 Mo    0.00000   -0.00217    2.34419
 51 O     2.45936   -0.00058   -0.42782
 52 O    -2.45936   -0.00058   -0.42782
 53 O     0.00000   -0.01003    2.35380
 54 O    -0.00000    0.02147   -3.00399
 55 Mo    0.00000   -0.02210    0.14007
 56 Mo    0.00000   -0.00350   -0.36598
 57 O     2.61626    0.00638   -0.24920
 58 O    -2.61626    0.00638   -0.24920
 59 O     0.00000   -0.07885    2.39075
 60 O    -0.00000    0.02075   -0.02330
 61 Mo    0.00000   -0.07438    0.10614
 62 Mo   -0.00000    0.02055   -0.01377
 63 O    -0.05135   -0.00058    0.01082
 64 O     0.05135   -0.00058    0.01082
 65 O    -0.00000    0.03696    0.03773
 66 O     0.00000   -0.00433   -0.02172
 67 Mo   -0.00000    0.06736   -0.21218
 68 Mo    0.00000   -0.05333    0.02944
 69 O     0.05599   -0.02155    0.09661
 70 O    -0.05599   -0.02155    0.09661
 71 O    -0.00000    0.12981    0.18568
 72 O    -0.00000    0.06041   -0.41514
 73 N    -0.00000    0.57192    0.72590
 74 O    -0.00000    0.14076    0.03053
 75 N     0.00000   -1.01338   -1.19304

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     N                
                 N O               
          OMo   O   Mo O           
        O   O    O Mo              
         Mo   O     O O            
          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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.410351   24.398116    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.296818   25.797225    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.277708   24.634909    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.510937   25.723298    ( 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  12:30:48  -3.38   +inf  -640.693689    3      1      
iter:   2  12:33:58  -3.33  -2.94  -641.150824    3      1      
iter:   3  12:37:09  -3.67  -2.31  -640.680850    3      1      
iter:   4  12:40:20  -4.13  -3.47  -640.681548    3      1      
iter:   5  12:43:32  -4.24  -3.53  -640.678754    3      1      
iter:   6  12:46:44  -4.30  -3.65  -640.678526    2      1      
iter:   7  12:49:54  -4.69  -4.05  -640.679350    2      1      
iter:   8  12:53:05  -4.81  -3.95  -640.677012    3      1      
iter:   9  12:56:17  -5.15  -3.50  -640.678513    3      1      
iter:  10  12:59:29  -5.33  -4.26  -640.678670    2      1      
iter:  11  13:02:40  -5.67  -4.31  -640.678343    2      1      
iter:  12  13:05:53  -5.86  -4.26  -640.678068    2      1      
iter:  13  13:09:03  -6.21  -4.30  -640.678545    2      1      
iter:  14  13:12:14  -6.56  -4.66  -640.678334    2      1      
iter:  15  13:15:26  -6.90  -4.75  -640.678443    2      1      
iter:  16  13:18:36  -7.11  -4.90  -640.678435    2      1      
iter:  17  13:21:48  -7.34  -4.95  -640.678389    2      1      
iter:  18  13:24:59  -7.53  -4.93  -640.678452    2      1      

Converged after 18 iterations.

Dipole moment: (-59.226626, -41.706187, -0.721933) |e|*Ang

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

Kinetic:       +223.642888
Potential:     -432.091469
External:        +0.000000
XC:            -445.005143
Entropy (-ST):   -1.258442
Local:          +13.404492
--------------------------
Free energy:   -641.307673
Extrapolated:  -640.678452

Fermi level: -5.55168

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.44070    0.05509
  0   322     -5.42311    0.04813
  0   323     -5.38750    0.03605
  0   324     -5.29213    0.01543

  1   321     -5.66506    0.33623
  1   322     -5.64581    0.31972
  1   323     -5.61110    0.28637
  1   324     -5.58354    0.25732



Forces in eV/Ang:
  0 O    -0.00000    0.00007    0.78929
  1 Mo   -0.00000    0.00694   -3.10574
  2 Mo   -0.00000    0.00140    2.37114
  3 O     2.47189    0.00234   -0.42496
  4 O    -2.47189    0.00234   -0.42496
  5 O     0.00000   -0.00998    2.37428
  6 O    -0.00000    0.00309   -3.06039
  7 Mo    0.00000   -0.20786   -0.12250
  8 Mo   -0.00000    0.04433   -0.33790
  9 O     2.62328    0.01500   -0.21857
 10 O    -2.62328    0.01500   -0.21857
 11 O     0.00000   -0.02421    2.07812
 12 O    -0.00000    0.01817    0.00360
 13 Mo    0.00000   -0.03597    0.02672
 14 Mo   -0.00000    0.01456    0.01988
 15 O     0.00364    0.01236   -0.00480
 16 O    -0.00364    0.01236   -0.00480
 17 O     0.00000   -0.04411   -0.50027
 18 O     0.00000   -0.01839    0.00180
 19 Mo    0.00000   -0.13536    0.06250
 20 Mo   -0.00000    0.29812    1.54025
 21 O     0.06041   -0.12807   -0.10114
 22 O    -0.06041   -0.12807   -0.10114
 23 O     0.00000   -0.04215    0.09129
 24 O     0.00000   -0.00172    0.79668
 25 Mo    0.00000   -0.01177   -3.12177
 26 Mo   -0.00000    0.00216    2.35283
 27 O     2.47491   -0.00292   -0.42661
 28 O    -2.47491   -0.00292   -0.42661
 29 O    -0.00000    0.01516    2.35604
 30 O     0.00000   -0.02176   -3.01092
 31 Mo   -0.00000    0.23643   -0.07341
 32 Mo    0.00000   -0.03543   -0.35857
 33 O     2.63112   -0.01664   -0.24142
 34 O    -2.63112   -0.01664   -0.24142
 35 O    -0.00000    0.06483    2.26703
 36 O     0.00000   -0.01777    0.00558
 37 Mo    0.00000    0.00122   -0.02451
 38 Mo    0.00000   -0.02810   -0.05486
 39 O    -0.01106   -0.00145    0.00040
 40 O     0.01106   -0.00145    0.00040
 41 O    -0.00000    0.16667    0.09044
 42 O     0.00000    0.00047    0.01256
 43 Mo   -0.00000    0.19826   -0.04190
 44 Mo    0.00000   -0.27782   -0.13353
 45 O     0.04479    0.24243    0.16196
 46 O    -0.04479    0.24243    0.16196
 47 O     0.00000   -0.18653    0.18189
 48 O     0.00000   -0.00148    0.79312
 49 Mo   -0.00000    0.00997   -3.10738
 50 Mo    0.00000   -0.00219    2.34381
 51 O     2.45949   -0.00057   -0.42803
 52 O    -2.45949   -0.00057   -0.42803
 53 O     0.00000   -0.01012    2.35391
 54 O    -0.00000    0.02156   -3.00351
 55 Mo    0.00000   -0.02200    0.14060
 56 Mo    0.00000   -0.00344   -0.36524
 57 O     2.61635    0.00640   -0.24888
 58 O    -2.61635    0.00640   -0.24888
 59 O     0.00000   -0.07880    2.39107
 60 O    -0.00000    0.02109   -0.02422
 61 Mo    0.00000   -0.07460    0.10766
 62 Mo   -0.00000    0.01929   -0.01355
 63 O    -0.05166   -0.00045    0.01073
 64 O     0.05166   -0.00045    0.01073
 65 O    -0.00000    0.03570    0.03710
 66 O     0.00000   -0.00498   -0.02108
 67 Mo   -0.00000    0.06976   -0.22019
 68 Mo    0.00000   -0.04888    0.02442
 69 O     0.05451   -0.02653    0.10616
 70 O    -0.05451   -0.02653    0.10616
 71 O    -0.00000    0.13169    0.18831
 72 O     0.00000    0.00065   -0.47673
 73 N    -0.00000    0.60936    0.82580
 74 O    -0.00000    0.18020    0.04835
 75 N     0.00000   -0.96553   -1.18456

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     N                
                 N O               
          OMo   O   Mo O           
        O   O    O Mo              
         Mo   O     O O            
          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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.407371   24.393027    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.298599   25.808240    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.273486   24.638833    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.506319   25.723120    ( 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  13:46:05  -3.08   +inf  -640.748690    4      1      
iter:   2  13:49:18  -2.92  -2.73  -641.857338    3      1      
iter:   3  13:52:30  -3.31  -2.10  -640.699238    3      1      
iter:   4  13:55:43  -3.83  -3.23  -640.702615    3      1      
iter:   5  13:58:55  -4.06  -3.32  -640.697264    3      1      
iter:   6  14:02:07  -3.87  -3.44  -640.694692    3      1      
iter:   7  14:05:19  -4.37  -3.82  -640.696145    2      1      
iter:   8  14:08:31  -4.63  -3.81  -640.694269    3      1      
iter:   9  14:11:42  -4.84  -3.86  -640.695494    3      1      
iter:  10  14:14:54  -5.05  -4.03  -640.694903    2      1      
iter:  11  14:18:05  -5.32  -4.19  -640.694628    3      1      
iter:  12  14:21:17  -5.61  -4.38  -640.694748    2      1      
iter:  13  14:24:29  -5.98  -4.46  -640.694713    2      1      
iter:  14  14:27:41  -6.32  -4.53  -640.695042    2      1      
iter:  15  14:30:52  -6.75  -4.53  -640.694591    2      1      
iter:  16  14:34:05  -6.80  -4.48  -640.694949    2      1      
iter:  17  14:37:16  -6.97  -4.69  -640.694808    2      1      
iter:  18  14:40:27  -7.26  -4.92  -640.694777    2      1      
iter:  19  14:43:38  -7.52  -4.93  -640.694779    2      1      

Converged after 19 iterations.

Dipole moment: (-59.226547, -41.706467, -0.697783) |e|*Ang

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

Kinetic:       +224.281732
Potential:     -432.624957
External:        +0.000000
XC:            -445.123708
Entropy (-ST):   -1.258490
Local:          +13.401399
--------------------------
Free energy:   -641.324024
Extrapolated:  -640.694779

Fermi level: -5.52819

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.41734    0.05514
  0   322     -5.39987    0.04822
  0   323     -5.36333    0.03584
  0   324     -5.26900    0.01548

  1   321     -5.64068    0.33551
  1   322     -5.62212    0.31954
  1   323     -5.58818    0.28695
  1   324     -5.56020    0.25749



Forces in eV/Ang:
  0 O    -0.00000    0.00013    0.78835
  1 Mo   -0.00000    0.00704   -3.10479
  2 Mo   -0.00000    0.00140    2.37157
  3 O     2.47256    0.00233   -0.42486
  4 O    -2.47256    0.00233   -0.42486
  5 O     0.00000   -0.00998    2.37401
  6 O    -0.00000    0.00305   -3.06063
  7 Mo    0.00000   -0.20782   -0.12262
  8 Mo   -0.00000    0.04451   -0.33618
  9 O     2.62354    0.01473   -0.21851
 10 O    -2.62354    0.01473   -0.21851
 11 O     0.00000   -0.02434    2.07838
 12 O    -0.00000    0.01861    0.00148
 13 Mo    0.00000   -0.03656    0.03081
 14 Mo   -0.00000    0.01518    0.02112
 15 O     0.00422    0.01271   -0.00496
 16 O    -0.00422    0.01271   -0.00496
 17 O     0.00000   -0.04967   -0.52683
 18 O     0.00000   -0.01879    0.00223
 19 Mo    0.00000   -0.13371    0.06094
 20 Mo   -0.00000    0.28936    1.60449
 21 O     0.06311   -0.13838   -0.11102
 22 O    -0.06311   -0.13838   -0.11102
 23 O     0.00000   -0.04198    0.09605
 24 O     0.00000   -0.00174    0.79588
 25 Mo    0.00000   -0.01200   -3.12087
 26 Mo   -0.00000    0.00218    2.35313
 27 O     2.47553   -0.00289   -0.42652
 28 O    -2.47553   -0.00289   -0.42652
 29 O    -0.00000    0.01522    2.35596
 30 O     0.00000   -0.02192   -3.01105
 31 Mo   -0.00000    0.23643   -0.07336
 32 Mo    0.00000   -0.03552   -0.35798
 33 O     2.63149   -0.01646   -0.24137
 34 O    -2.63149   -0.01646   -0.24137
 35 O    -0.00000    0.06482    2.26710
 36 O     0.00000   -0.01849    0.00536
 37 Mo    0.00000    0.00393   -0.02009
 38 Mo    0.00000   -0.02733   -0.05438
 39 O    -0.01123   -0.00189    0.00055
 40 O     0.01123   -0.00189    0.00055
 41 O    -0.00000    0.17083    0.10536
 42 O     0.00000   -0.00010    0.01324
 43 Mo   -0.00000    0.19645   -0.04545
 44 Mo    0.00000   -0.29161   -0.19564
 45 O     0.04280    0.25094    0.16145
 46 O    -0.04280    0.25094    0.16145
 47 O     0.00000   -0.19197    0.18869
 48 O     0.00000   -0.00150    0.79225
 49 Mo   -0.00000    0.01014   -3.10640
 50 Mo    0.00000   -0.00224    2.34413
 51 O     2.46009   -0.00056   -0.42797
 52 O    -2.46009   -0.00056   -0.42797
 53 O     0.00000   -0.01026    2.35392
 54 O    -0.00000    0.02163   -3.00368
 55 Mo    0.00000   -0.02188    0.14058
 56 Mo    0.00000   -0.00336   -0.36471
 57 O     2.61670    0.00642   -0.24882
 58 O    -2.61670    0.00642   -0.24882
 59 O     0.00000   -0.07877    2.39144
 60 O    -0.00000    0.02125   -0.02532
 61 Mo    0.00000   -0.07407    0.10991
 62 Mo   -0.00000    0.01783   -0.01211
 63 O    -0.05218   -0.00032    0.01114
 64 O     0.05218   -0.00032    0.01114
 65 O    -0.00000    0.03358    0.03741
 66 O     0.00000   -0.00537   -0.02058
 67 Mo   -0.00000    0.07263   -0.23074
 68 Mo    0.00000   -0.04190    0.01717
 69 O     0.05157   -0.03224    0.11828
 70 O    -0.05157   -0.03224    0.11828
 71 O    -0.00000    0.13533    0.19287
 72 O     0.00000   -0.08647   -0.54072
 73 N    -0.00000    0.49437    0.82758
 74 O    -0.00000    0.24408    0.06233
 75 N     0.00000   -0.80378   -1.14423

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     N                
                 N O               
          OMo   O   Mo O           
        O   O    O Mo              
         Mo   O     O O            
          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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.403424   24.386936    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.298509   25.821738    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.268336   24.642623    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.499948   25.721457    ( 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  14:57:40  -2.95   +inf  -640.731283    3      1      
iter:   2  15:00:51  -3.43  -3.09  -640.846596    3      1      
iter:   3  15:04:03  -3.74  -2.59  -640.722434    3      1      
iter:   4  15:07:14  -3.99  -3.02  -640.722887    3      1      
iter:   5  15:10:22  -3.85  -3.30  -640.719693    3      1      
iter:   6  15:13:32  -4.03  -3.41  -640.714292    3      1      
iter:   7  15:16:44  -4.40  -3.81  -640.716427    2      1      
iter:   8  15:19:54  -4.61  -3.71  -640.714513    2      1      
iter:   9  15:23:03  -4.84  -4.12  -640.714562    2      1      
iter:  10  15:26:14  -5.20  -4.08  -640.715011    3      1      
iter:  11  15:29:26  -5.27  -3.95  -640.714228    2      1      
iter:  12  15:32:36  -5.64  -4.32  -640.714734    2      1      
iter:  13  15:35:48  -5.90  -4.33  -640.714178    2      1      
iter:  14  15:38:59  -6.34  -4.40  -640.714523    2      1      
iter:  15  15:42:10  -6.41  -4.58  -640.714518    2      1      
iter:  16  15:45:21  -6.69  -4.62  -640.714280    2      1      
iter:  17  15:48:31  -6.86  -4.56  -640.714518    2      1      
iter:  18  15:51:41  -7.29  -4.72  -640.714304    2      1      
iter:  19  15:54:52  -7.56  -4.81  -640.714473    2      1      

Converged after 19 iterations.

Dipole moment: (-59.226450, -41.707601, -0.667883) |e|*Ang

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

Kinetic:       +224.920229
Potential:     -433.161525
External:        +0.000000
XC:            -445.242477
Entropy (-ST):   -1.258116
Local:          +13.398358
--------------------------
Free energy:   -641.343531
Extrapolated:  -640.714473

Fermi level: -5.49974

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.38914    0.05525
  0   322     -5.37112    0.04811
  0   323     -5.33393    0.03556
  0   324     -5.24058    0.01548

  1   321     -5.61139    0.33482
  1   322     -5.59318    0.31910
  1   323     -5.56066    0.28789
  1   324     -5.53148    0.25719



Forces in eV/Ang:
  0 O    -0.00000    0.00019    0.78761
  1 Mo   -0.00000    0.00719   -3.10447
  2 Mo   -0.00000    0.00140    2.37061
  3 O     2.47215    0.00232   -0.42515
  4 O    -2.47215    0.00232   -0.42515
  5 O     0.00000   -0.00995    2.37333
  6 O    -0.00000    0.00299   -3.06100
  7 Mo    0.00000   -0.20792   -0.12318
  8 Mo   -0.00000    0.04466   -0.33486
  9 O     2.62346    0.01445   -0.21876
 10 O    -2.62346    0.01445   -0.21876
 11 O     0.00000   -0.02445    2.07855
 12 O    -0.00000    0.01916   -0.00150
 13 Mo    0.00000   -0.03717    0.03429
 14 Mo   -0.00000    0.01588    0.02132
 15 O     0.00514    0.01325   -0.00569
 16 O    -0.00514    0.01325   -0.00569
 17 O     0.00000   -0.05648   -0.55704
 18 O     0.00000   -0.01923    0.00203
 19 Mo    0.00000   -0.13316    0.05782
 20 Mo   -0.00000    0.27726    1.66826
 21 O     0.06749   -0.15055   -0.12336
 22 O    -0.06749   -0.15055   -0.12336
 23 O     0.00000   -0.04156    0.10351
 24 O     0.00000   -0.00178    0.79526
 25 Mo    0.00000   -0.01226   -3.12058
 26 Mo   -0.00000    0.00218    2.35209
 27 O     2.47506   -0.00287   -0.42681
 28 O    -2.47506   -0.00287   -0.42681
 29 O    -0.00000    0.01522    2.35553
 30 O     0.00000   -0.02202   -3.01129
 31 Mo   -0.00000    0.23658   -0.07371
 32 Mo    0.00000   -0.03555   -0.35795
 33 O     2.63154   -0.01627   -0.24166
 34 O    -2.63154   -0.01627   -0.24166
 35 O    -0.00000    0.06482    2.26683
 36 O     0.00000   -0.01956    0.00491
 37 Mo    0.00000    0.00763   -0.01633
 38 Mo    0.00000   -0.02626   -0.05570
 39 O    -0.01101   -0.00253    0.00028
 40 O     0.01101   -0.00253    0.00028
 41 O    -0.00000    0.17597    0.11964
 42 O     0.00000   -0.00043    0.01525
 43 Mo   -0.00000    0.19572   -0.05084
 44 Mo    0.00000   -0.30738   -0.27828
 45 O     0.04068    0.26024    0.16157
 46 O    -0.04068    0.26024    0.16157
 47 O     0.00000   -0.19818    0.19642
 48 O     0.00000   -0.00151    0.79158
 49 Mo   -0.00000    0.01032   -3.10600
 50 Mo    0.00000   -0.00227    2.34314
 51 O     2.45960   -0.00056   -0.42831
 52 O    -2.45960   -0.00056   -0.42831
 53 O     0.00000   -0.01039    2.35359
 54 O    -0.00000    0.02161   -3.00396
 55 Mo    0.00000   -0.02176    0.14017
 56 Mo    0.00000   -0.00331   -0.36475
 57 O     2.61673    0.00643   -0.24907
 58 O    -2.61673    0.00643   -0.24907
 59 O     0.00000   -0.07873    2.39154
 60 O    -0.00000    0.02175   -0.02671
 61 Mo    0.00000   -0.07388    0.11117
 62 Mo   -0.00000    0.01598   -0.01231
 63 O    -0.05207   -0.00014    0.01145
 64 O     0.05207   -0.00014    0.01145
 65 O    -0.00000    0.03086    0.03554
 66 O     0.00000   -0.00633   -0.01898
 67 Mo   -0.00000    0.07643   -0.24572
 68 Mo    0.00000   -0.03383    0.00912
 69 O     0.05046   -0.03899    0.13194
 70 O    -0.05046   -0.03899    0.13194
 71 O    -0.00000    0.13931    0.19847
 72 O     0.00000   -0.18094   -0.57911
 73 N    -0.00000    0.43995    0.73126
 74 O    -0.00000    0.30806    0.08812
 75 N     0.00000   -0.72751   -1.06398

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.397747   24.379976    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.296869   25.835216    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.261655   24.646115    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.491901   25.719471    ( 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  16:15:14  -2.88   +inf  -640.791809    3      1      
iter:   2  16:18:25  -2.85  -2.71  -642.077808    3      1      
iter:   3  16:21:36  -3.24  -2.07  -640.741393    3      1      
iter:   4  16:24:47  -3.76  -3.41  -640.739989    3      1      
iter:   5  16:27:58  -3.65  -3.51  -640.734810    3      1      
iter:   6  16:31:09  -4.09  -3.65  -640.736147    3      1      
iter:   7  16:34:19  -4.43  -3.77  -640.736846    3      1      
iter:   8  16:37:30  -4.64  -3.69  -640.734082    3      1      
iter:   9  16:40:41  -4.86  -3.59  -640.735565    2      1      
iter:  10  16:43:51  -5.05  -4.05  -640.735235    2      1      
iter:  11  16:47:01  -5.18  -4.16  -640.734689    3      1      
iter:  12  16:50:11  -5.49  -4.17  -640.735292    2      1      
iter:  13  16:53:21  -5.87  -4.48  -640.734884    2      1      
iter:  14  16:56:32  -6.30  -4.38  -640.735321    2      1      
iter:  15  16:59:42  -6.44  -4.58  -640.735244    2      1      
iter:  16  17:02:52  -6.79  -4.70  -640.735129    2      1      
iter:  17  17:06:03  -6.97  -4.73  -640.735167    2      1      
iter:  18  17:09:12  -7.32  -4.91  -640.735207    2      1      
iter:  19  17:12:23  -7.35  -5.04  -640.734983    2      1      
iter:  20  17:15:33  -7.48  -4.67  -640.735211    2      1      

Converged after 20 iterations.

Dipole moment: (-59.226341, -41.708928, -0.636501) |e|*Ang

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

Kinetic:       +225.631846
Potential:     -433.757901
External:        +0.000000
XC:            -445.375198
Entropy (-ST):   -1.258051
Local:          +13.395068
--------------------------
Free energy:   -641.364236
Extrapolated:  -640.735211

Fermi level: -5.46938

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.35880    0.05526
  0   322     -5.34091    0.04817
  0   323     -5.30266    0.03529
  0   324     -5.21006    0.01546

  1   321     -5.58007    0.33403
  1   322     -5.56238    0.31871
  1   323     -5.53104    0.28864
  1   324     -5.50113    0.25720



Forces in eV/Ang:
  0 O    -0.00000    0.00023    0.78642
  1 Mo   -0.00000    0.00736   -3.10317
  2 Mo   -0.00000    0.00140    2.37152
  3 O     2.47273    0.00232   -0.42500
  4 O    -2.47273    0.00232   -0.42500
  5 O     0.00000   -0.00996    2.37280
  6 O    -0.00000    0.00293   -3.06056
  7 Mo    0.00000   -0.20793   -0.12330
  8 Mo   -0.00000    0.04484   -0.33284
  9 O     2.62324    0.01416   -0.21873
 10 O    -2.62324    0.01416   -0.21873
 11 O     0.00000   -0.02458    2.07818
 12 O    -0.00000    0.01989   -0.00480
 13 Mo    0.00000   -0.03695    0.03912
 14 Mo   -0.00000    0.01661    0.02158
 15 O     0.00578    0.01371   -0.00683
 16 O    -0.00578    0.01371   -0.00683
 17 O     0.00000   -0.06450   -0.59277
 18 O     0.00000   -0.01966    0.00153
 19 Mo    0.00000   -0.13240    0.05293
 20 Mo   -0.00000    0.26223    1.71960
 21 O     0.07252   -0.16420   -0.13778
 22 O    -0.07252   -0.16420   -0.13778
 23 O     0.00000   -0.04091    0.11119
 24 O     0.00000   -0.00180    0.79418
 25 Mo    0.00000   -0.01252   -3.11926
 26 Mo   -0.00000    0.00220    2.35290
 27 O     2.47559   -0.00284   -0.42666
 28 O    -2.47559   -0.00284   -0.42666
 29 O    -0.00000    0.01526    2.35527
 30 O     0.00000   -0.02220   -3.01070
 31 Mo   -0.00000    0.23664   -0.07360
 32 Mo    0.00000   -0.03557   -0.35731
 33 O     2.63144   -0.01609   -0.24166
 34 O    -2.63144   -0.01609   -0.24166
 35 O    -0.00000    0.06481    2.26595
 36 O     0.00000   -0.02050    0.00413
 37 Mo    0.00000    0.01137   -0.01153
 38 Mo    0.00000   -0.02536   -0.05645
 39 O    -0.01111   -0.00316   -0.00043
 40 O     0.01111   -0.00316   -0.00043
 41 O    -0.00000    0.18129    0.13459
 42 O     0.00000   -0.00091    0.01705
 43 Mo   -0.00000    0.19431   -0.05783
 44 Mo    0.00000   -0.32582   -0.36445
 45 O     0.03759    0.26897    0.16143
 46 O    -0.03759    0.26897    0.16143
 47 O     0.00000   -0.20494    0.20400
 48 O     0.00000   -0.00150    0.79049
 49 Mo   -0.00000    0.01047   -3.10461
 50 Mo    0.00000   -0.00232    2.34398
 51 O     2.46012   -0.00056   -0.42820
 52 O    -2.46012   -0.00056   -0.42820
 53 O     0.00000   -0.01052    2.35337
 54 O    -0.00000    0.02168   -3.00343
 55 Mo    0.00000   -0.02164    0.14015
 56 Mo    0.00000   -0.00328   -0.36410
 57 O     2.61665    0.00644   -0.24905
 58 O    -2.61665    0.00644   -0.24905
 59 O     0.00000   -0.07868    2.39109
 60 O    -0.00000    0.02177   -0.02859
 61 Mo    0.00000   -0.07326    0.11260
 62 Mo   -0.00000    0.01426   -0.01191
 63 O    -0.05217    0.00008    0.01135
 64 O     0.05217    0.00008    0.01135
 65 O    -0.00000    0.02742    0.03398
 66 O     0.00000   -0.00749   -0.01771
 67 Mo   -0.00000    0.08037   -0.26373
 68 Mo    0.00000   -0.02314   -0.00148
 69 O     0.04937   -0.04563    0.14541
 70 O    -0.04937   -0.04563    0.14541
 71 O    -0.00000    0.14403    0.20397
 72 O     0.00000   -0.27391   -0.59530
 73 N    -0.00000    0.44058    0.82814
 74 O    -0.00000    0.35798    0.13378
 75 N     0.00000   -0.64677   -1.02886

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     N                
                 N O               
          OMo       Mo             
                OO     O           
        O   O      Mo              
         Mo   O  Mo   O            
       Mo O Oo     OO              
               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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.390701   24.372417    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.295277   25.851408    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.254541   24.649669    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.482908   25.716265    ( 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  17:28:24  -2.75   +inf  -640.828224    4      1      
iter:   2  17:31:35  -2.80  -2.69  -642.148359    3      1      
iter:   3  17:34:46  -3.16  -2.06  -640.766950    3      1      
iter:   4  17:37:58  -3.61  -3.20  -640.772534    3      1      
iter:   5  17:41:09  -3.69  -3.15  -640.763674    3      1      
iter:   6  17:44:22  -3.68  -3.25  -640.759411    3      1      
iter:   7  17:47:34  -4.20  -3.69  -640.761201    2      1      
iter:   8  17:50:46  -4.52  -3.70  -640.758809    3      1      
iter:   9  17:53:56  -4.68  -3.76  -640.760088    3      1      
iter:  10  17:57:07  -4.92  -3.95  -640.759558    2      1      
iter:  11  18:00:18  -5.10  -4.07  -640.759283    3      1      
iter:  12  18:03:28  -5.54  -4.29  -640.759565    2      1      
iter:  13  18:06:39  -5.71  -4.24  -640.758851    2      1      
iter:  14  18:09:49  -6.03  -4.12  -640.759516    2      1      
iter:  15  18:13:00  -6.48  -4.53  -640.758942    2      1      
iter:  16  18:16:11  -6.58  -4.23  -640.759504    2      1      
iter:  17  18:19:21  -6.85  -4.55  -640.759350    2      1      
iter:  18  18:22:32  -7.03  -4.82  -640.759334    2      1      
iter:  19  18:25:43  -7.13  -4.85  -640.759444    2      1      
iter:  20  18:28:53  -7.29  -4.77  -640.759331    2      1      
iter:  21  18:32:02  -7.60  -5.01  -640.759448    2      1      

Converged after 21 iterations.

Dipole moment: (-59.226207, -41.710415, -0.598779) |e|*Ang

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

Kinetic:       +226.434633
Potential:     -434.431973
External:        +0.000000
XC:            -445.525987
Entropy (-ST):   -1.257881
Local:          +13.392819
--------------------------
Free energy:   -641.388389
Extrapolated:  -640.759448

Fermi level: -5.43313

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.32268    0.05531
  0   322     -5.30455    0.04813
  0   323     -5.26536    0.03498
  0   324     -5.17368    0.01544

  1   321     -5.54289    0.33325
  1   322     -5.52557    0.31820
  1   323     -5.49566    0.28952
  1   324     -5.46473    0.25704



Forces in eV/Ang:
  0 O    -0.00000    0.00031    0.78525
  1 Mo   -0.00000    0.00756   -3.10193
  2 Mo   -0.00000    0.00140    2.37157
  3 O     2.47299    0.00231   -0.42502
  4 O    -2.47299    0.00231   -0.42502
  5 O     0.00000   -0.00994    2.37246
  6 O    -0.00000    0.00285   -3.05993
  7 Mo    0.00000   -0.20797   -0.12356
  8 Mo   -0.00000    0.04494   -0.33101
  9 O     2.62286    0.01387   -0.21865
 10 O    -2.62286    0.01387   -0.21865
 11 O     0.00000   -0.02469    2.07821
 12 O    -0.00000    0.02073   -0.00828
 13 Mo    0.00000   -0.03612    0.04509
 14 Mo   -0.00000    0.01742    0.02197
 15 O     0.00653    0.01414   -0.00797
 16 O    -0.00653    0.01414   -0.00797
 17 O     0.00000   -0.07459   -0.63333
 18 O     0.00000   -0.02029    0.00123
 19 Mo    0.00000   -0.13221    0.04644
 20 Mo   -0.00000    0.24437    1.78040
 21 O     0.07966   -0.18070   -0.15482
 22 O    -0.07966   -0.18070   -0.15482
 23 O     0.00000   -0.03999    0.12007
 24 O     0.00000   -0.00183    0.79315
 25 Mo    0.00000   -0.01278   -3.11803
 26 Mo   -0.00000    0.00220    2.35277
 27 O     2.47578   -0.00279   -0.42670
 28 O    -2.47578   -0.00279   -0.42670
 29 O    -0.00000    0.01528    2.35517
 30 O     0.00000   -0.02239   -3.00997
 31 Mo   -0.00000    0.23674   -0.07356
 32 Mo    0.00000   -0.03556   -0.35699
 33 O     2.63126   -0.01595   -0.24161
 34 O    -2.63126   -0.01595   -0.24161
 35 O    -0.00000    0.06482    2.26549
 36 O     0.00000   -0.02174    0.00372
 37 Mo    0.00000    0.01568   -0.00606
 38 Mo    0.00000   -0.02417   -0.05753
 39 O    -0.01119   -0.00377   -0.00101
 40 O     0.01119   -0.00377   -0.00101
 41 O    -0.00000    0.18770    0.15083
 42 O     0.00000   -0.00172    0.01927
 43 Mo   -0.00000    0.19284   -0.06674
 44 Mo    0.00000   -0.34513   -0.46978
 45 O     0.03417    0.27909    0.16195
 46 O    -0.03417    0.27909    0.16195
 47 O     0.00000   -0.21305    0.21291
 48 O     0.00000   -0.00154    0.78944
 49 Mo   -0.00000    0.01059   -3.10333
 50 Mo    0.00000   -0.00237    2.34394
 51 O     2.46029   -0.00057   -0.42828
 52 O    -2.46029   -0.00057   -0.42828
 53 O     0.00000   -0.01067    2.35338
 54 O    -0.00000    0.02174   -3.00277
 55 Mo    0.00000   -0.02150    0.14013
 56 Mo    0.00000   -0.00320   -0.36373
 57 O     2.61649    0.00646   -0.24895
 58 O    -2.61649    0.00646   -0.24895
 59 O     0.00000   -0.07864    2.39108
 60 O    -0.00000    0.02191   -0.03049
 61 Mo    0.00000   -0.07295    0.11462
 62 Mo   -0.00000    0.01208   -0.01163
 63 O    -0.05237    0.00034    0.01145
 64 O     0.05237    0.00034    0.01145
 65 O    -0.00000    0.02340    0.03219
 66 O     0.00000   -0.00863   -0.01628
 67 Mo   -0.00000    0.08542   -0.28559
 68 Mo    0.00000   -0.01142   -0.01385
 69 O     0.04837   -0.05287    0.16081
 70 O    -0.04837   -0.05287    0.16081
 71 O    -0.00000    0.14968    0.21025
 72 O     0.00000   -0.35203   -0.61345
 73 N    -0.00000    0.47817    0.68210
 74 O    -0.00000    0.40403    0.19504
 75 N     0.00000   -0.49423   -0.98011

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     N                
                 N O               
          OMo       Mo             
                OO     O           
        O   O      Mo              
         Mo   O  Mo   O            
       Mo O Oo     OO              
               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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.382083   24.363998    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.293824   25.867416    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.246436   24.653549    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.473940   25.712343    ( 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  18:43:42  -2.69   +inf  -640.931061    4      1      
iter:   2  18:46:53  -2.51  -2.52  -643.927824    4      1      
iter:   3  18:50:05  -2.91  -1.87  -640.794113    3      1      
iter:   4  18:53:17  -3.53  -3.24  -640.791068    3      1      
iter:   5  18:56:28  -3.50  -3.44  -640.783359    3      1      
iter:   6  18:59:38  -3.75  -3.56  -640.787289    2      1      
iter:   7  19:02:47  -4.14  -3.41  -640.784880    3      1      
iter:   8  19:05:56  -4.45  -3.70  -640.782995    3      1      
iter:   9  19:09:05  -4.71  -3.59  -640.785571    3      1      
iter:  10  19:12:15  -4.82  -3.71  -640.783875    2      1      
iter:  11  19:15:24  -4.93  -4.03  -640.782872    3      1      
iter:  12  19:18:33  -5.28  -3.97  -640.783546    2      1      
iter:  13  19:21:42  -5.60  -4.34  -640.783172    2      1      
iter:  14  19:24:50  -5.97  -4.16  -640.783461    2      1      
iter:  15  19:27:58  -6.24  -4.32  -640.783925    2      1      
iter:  16  19:31:07  -6.52  -4.36  -640.783681    2      1      
iter:  17  19:34:15  -6.64  -4.60  -640.783667    2      1      
iter:  18  19:37:24  -6.86  -4.66  -640.783483    2      1      
iter:  19  19:40:32  -6.98  -4.72  -640.783530    2      1      
iter:  20  19:43:40  -7.26  -4.78  -640.783519    2      1      
iter:  21  19:46:48  -7.37  -4.74  -640.783423    2      1      
iter:  22  19:49:58  -7.36  -4.70  -640.783676    2      1      
iter:  23  19:53:06  -7.64  -4.98  -640.783598    2      1      

Converged after 23 iterations.

Dipole moment: (-59.226091, -41.711687, -0.560315) |e|*Ang

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

Kinetic:       +227.351338
Potential:     -435.190715
External:        +0.000000
XC:            -445.707630
Entropy (-ST):   -1.258035
Local:          +13.392427
--------------------------
Free energy:   -641.412616
Extrapolated:  -640.783598

Fermi level: -5.39603

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.28567    0.05535
  0   322     -5.26777    0.04825
  0   323     -5.22730    0.03470
  0   324     -5.13669    0.01546

  1   321     -5.50499    0.33257
  1   322     -5.48805    0.31781
  1   323     -5.45923    0.29020
  1   324     -5.42774    0.25716



Forces in eV/Ang:
  0 O    -0.00000    0.00036    0.78351
  1 Mo   -0.00000    0.00776   -3.10090
  2 Mo   -0.00000    0.00139    2.37179
  3 O     2.47384    0.00232   -0.42501
  4 O    -2.47384    0.00232   -0.42501
  5 O     0.00000   -0.00997    2.37214
  6 O    -0.00000    0.00277   -3.05946
  7 Mo    0.00000   -0.20795   -0.12328
  8 Mo   -0.00000    0.04509   -0.32832
  9 O     2.62279    0.01351   -0.21831
 10 O    -2.62279    0.01351   -0.21831
 11 O     0.00000   -0.02478    2.07853
 12 O    -0.00000    0.02166   -0.01175
 13 Mo    0.00000   -0.03380    0.05270
 14 Mo   -0.00000    0.01828    0.02243
 15 O     0.00732    0.01454   -0.00911
 16 O    -0.00732    0.01454   -0.00911
 17 O     0.00000   -0.08609   -0.68096
 18 O     0.00000   -0.02098    0.00060
 19 Mo    0.00000   -0.13271    0.04232
 20 Mo   -0.00000    0.22121    1.82874
 21 O     0.08765   -0.19945   -0.17205
 22 O    -0.08765   -0.19945   -0.17205
 23 O     0.00000   -0.03858    0.13056
 24 O     0.00000   -0.00185    0.79152
 25 Mo    0.00000   -0.01306   -3.11697
 26 Mo   -0.00000    0.00222    2.35285
 27 O     2.47656   -0.00277   -0.42670
 28 O    -2.47656   -0.00277   -0.42670
 29 O    -0.00000    0.01534    2.35528
 30 O     0.00000   -0.02261   -3.00926
 31 Mo   -0.00000    0.23679   -0.07295
 32 Mo    0.00000   -0.03551   -0.35591
 33 O     2.63139   -0.01572   -0.24134
 34 O    -2.63139   -0.01572   -0.24134
 35 O    -0.00000    0.06482    2.26510
 36 O     0.00000   -0.02288    0.00330
 37 Mo   -0.00000    0.01953   -0.00002
 38 Mo    0.00000   -0.02295   -0.05820
 39 O    -0.01133   -0.00449   -0.00164
 40 O     0.01133   -0.00449   -0.00164
 41 O    -0.00000    0.19339    0.16798
 42 O     0.00000   -0.00234    0.02144
 43 Mo   -0.00000    0.19116   -0.07287
 44 Mo    0.00000   -0.36012   -0.58346
 45 O     0.02935    0.28992    0.16472
 46 O    -0.02935    0.28992    0.16472
 47 O     0.00000   -0.22141    0.22471
 48 O     0.00000   -0.00153    0.78784
 49 Mo   -0.00000    0.01072   -3.10221
 50 Mo    0.00000   -0.00242    2.34406
 51 O     2.46106   -0.00057   -0.42832
 52 O    -2.46106   -0.00057   -0.42832
 53 O     0.00000   -0.01083    2.35355
 54 O    -0.00000    0.02182   -3.00219
 55 Mo    0.00000   -0.02139    0.14056
 56 Mo    0.00000   -0.00318   -0.36264
 57 O     2.61666    0.00646   -0.24863
 58 O    -2.61666    0.00646   -0.24863
 59 O     0.00000   -0.07861    2.39120
 60 O    -0.00000    0.02151   -0.03243
 61 Mo    0.00000   -0.07249    0.11730
 62 Mo   -0.00000    0.00978   -0.01078
 63 O    -0.05255    0.00070    0.01156
 64 O     0.05255    0.00070    0.01156
 65 O    -0.00000    0.01896    0.03022
 66 O     0.00000   -0.01025   -0.01506
 67 Mo   -0.00000    0.09152   -0.30543
 68 Mo    0.00000    0.00249   -0.02551
 69 O     0.04692   -0.06054    0.17847
 70 O    -0.04692   -0.06054    0.17847
 71 O    -0.00000    0.15486    0.21832
 72 O     0.00000   -0.38932   -0.61811
 73 N    -0.00000    0.42959    0.76302
 74 O    -0.00000    0.47187    0.24352
 75 N     0.00000   -0.46951   -0.92345

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     N                
                 N O               
          O         Mo             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo   O            
       Mo O Oo     OO              
               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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.372927   24.354826    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.292602   25.886171    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.239485   24.658304    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.464381   25.707942    ( 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  19:59:58  -2.62   +inf  -640.897342    4      1      
iter:   2  20:03:08  -2.74  -2.66  -642.289566    4      1      
iter:   3  20:06:18  -3.13  -2.04  -640.824685    3      1      
iter:   4  20:09:29  -3.51  -3.02  -640.832937    3      1      
iter:   5  20:12:40  -3.61  -3.03  -640.816894    3      1      
iter:   6  20:15:51  -3.58  -3.30  -640.812273    3      1      
iter:   7  20:19:02  -4.08  -3.63  -640.814369    2      1      
iter:   8  20:22:13  -4.43  -3.63  -640.812004    3      1      
iter:   9  20:25:24  -4.61  -3.89  -640.812854    3      1      
iter:  10  20:28:35  -4.80  -3.91  -640.811828    2      1      
iter:  11  20:31:46  -5.02  -3.93  -640.812454    3      1      
iter:  12  20:34:57  -5.43  -4.10  -640.812097    2      1      
iter:  13  20:38:08  -5.61  -4.29  -640.812023    2      1      
iter:  14  20:41:19  -6.22  -4.43  -640.812269    2      1      
iter:  15  20:44:30  -6.38  -4.38  -640.811707    2      1      
iter:  16  20:47:41  -6.56  -4.34  -640.812029    2      1      
iter:  17  20:50:52  -6.65  -4.65  -640.811973    2      1      
iter:  18  20:54:01  -6.82  -4.69  -640.811997    2      1      
iter:  19  20:57:11  -7.06  -4.79  -640.812077    2      1      
iter:  20  21:00:21  -7.41  -5.02  -640.812002    2      1      

Converged after 20 iterations.

Dipole moment: (-59.225960, -41.713191, -0.517249) |e|*Ang

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

Kinetic:       +228.315119
Potential:     -435.995230
External:        +0.000000
XC:            -445.893252
Entropy (-ST):   -1.258221
Local:          +13.390472
--------------------------
Free energy:   -641.441112
Extrapolated:  -640.812002

Fermi level: -5.35421

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.24383    0.05534
  0   322     -5.22619    0.04834
  0   323     -5.18444    0.03439
  0   324     -5.09474    0.01544

  1   321     -5.46233    0.33188
  1   322     -5.44570    0.31734
  1   323     -5.41801    0.29080
  1   324     -5.38598    0.25723



Forces in eV/Ang:
  0 O    -0.00000    0.00043    0.78204
  1 Mo   -0.00000    0.00801   -3.09840
  2 Mo   -0.00000    0.00138    2.37332
  3 O     2.47493    0.00231   -0.42445
  4 O    -2.47493    0.00231   -0.42445
  5 O     0.00000   -0.00997    2.37171
  6 O    -0.00000    0.00268   -3.05846
  7 Mo    0.00000   -0.20795   -0.12318
  8 Mo   -0.00000    0.04516   -0.32562
  9 O     2.62240    0.01310   -0.21811
 10 O    -2.62240    0.01310   -0.21811
 11 O     0.00000   -0.02487    2.07825
 12 O    -0.00000    0.02270   -0.01579
 13 Mo    0.00000   -0.03035    0.06171
 14 Mo   -0.00000    0.01924    0.02331
 15 O     0.00807    0.01485   -0.01061
 16 O    -0.00807    0.01485   -0.01061
 17 O     0.00000   -0.10002   -0.73715
 18 O     0.00000   -0.02172    0.00089
 19 Mo    0.00000   -0.13234    0.03495
 20 Mo   -0.00000    0.19717    1.87769
 21 O     0.09720   -0.22052   -0.19120
 22 O    -0.09720   -0.22052   -0.19120
 23 O     0.00000   -0.03706    0.14144
 24 O     0.00000   -0.00188    0.79018
 25 Mo    0.00000   -0.01337   -3.11442
 26 Mo   -0.00000    0.00225    2.35415
 27 O     2.47758   -0.00271   -0.42616
 28 O    -2.47758   -0.00271   -0.42616
 29 O    -0.00000    0.01540    2.35523
 30 O     0.00000   -0.02286   -3.00802
 31 Mo   -0.00000    0.23687   -0.07245
 32 Mo    0.00000   -0.03548   -0.35503
 33 O     2.63116   -0.01548   -0.24121
 34 O    -2.63116   -0.01548   -0.24121
 35 O    -0.00000    0.06482    2.26425
 36 O     0.00000   -0.02419    0.00255
 37 Mo   -0.00000    0.02324    0.00667
 38 Mo    0.00000   -0.02192   -0.05897
 39 O    -0.01161   -0.00514   -0.00253
 40 O     0.01161   -0.00514   -0.00253
 41 O    -0.00000    0.20016    0.18666
 42 O     0.00000   -0.00359    0.02379
 43 Mo   -0.00000    0.18843   -0.08268
 44 Mo    0.00000   -0.37216   -0.71027
 45 O     0.02479    0.30298    0.16871
 46 O    -0.02479    0.30298    0.16871
 47 O     0.00000   -0.23227    0.23794
 48 O     0.00000   -0.00153    0.78652
 49 Mo   -0.00000    0.01084   -3.09961
 50 Mo    0.00000   -0.00249    2.34545
 51 O     2.46205   -0.00059   -0.42782
 52 O    -2.46205   -0.00059   -0.42782
 53 O     0.00000   -0.01101    2.35364
 54 O    -0.00000    0.02191   -3.00108
 55 Mo    0.00000   -0.02125    0.14088
 56 Mo    0.00000   -0.00308   -0.36173
 57 O     2.61645    0.00648   -0.24846
 58 O    -2.61645    0.00648   -0.24846
 59 O     0.00000   -0.07857    2.39091
 60 O    -0.00000    0.02104   -0.03510
 61 Mo    0.00000   -0.07259    0.12105
 62 Mo   -0.00000    0.00750   -0.00982
 63 O    -0.05300    0.00111    0.01135
 64 O     0.05300    0.00111    0.01135
 65 O    -0.00000    0.01410    0.02781
 66 O     0.00000   -0.01153   -0.01402
 67 Mo   -0.00000    0.09824   -0.33097
 68 Mo   -0.00000    0.01760   -0.03993
 69 O     0.04602   -0.06864    0.19669
 70 O    -0.04602   -0.06864    0.19669
 71 O    -0.00000    0.16204    0.22748
 72 O     0.00000   -0.46252   -0.68508
 73 N    -0.00000    0.48238    0.71994
 74 O    -0.00000    0.50385    0.34176
 75 N     0.00000   -0.49038   -0.84228

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     N                
                 N O               
          O         Mo             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.362381   24.343933    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.292780   25.905549    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.232865   24.664339    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.453513   25.703297    ( 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  21:18:38  -2.54   +inf  -640.973881    4      1      
iter:   2  21:21:48  -2.65  -2.61  -642.454992    4      1      
iter:   3  21:25:00  -3.04  -2.02  -640.884045    3      1      
iter:   4  21:28:11  -3.45  -2.75  -640.872764    3      1      
iter:   5  21:31:21  -3.57  -3.02  -640.855116    3      1      
iter:   6  21:34:30  -3.43  -3.30  -640.847475    3      1      
iter:   7  21:37:40  -3.90  -3.54  -640.849839    2      1      
iter:   8  21:40:49  -4.28  -3.56  -640.848108    3      1      
iter:   9  21:43:58  -4.46  -3.82  -640.847919    2      1      
iter:  10  21:47:08  -4.71  -3.85  -640.846821    3      1      
iter:  11  21:50:18  -4.93  -4.09  -640.847176    2      1      
iter:  12  21:53:27  -5.34  -4.13  -640.848541    2      1      
iter:  13  21:56:36  -5.57  -3.85  -640.846401    2      1      
iter:  14  21:59:46  -5.96  -4.05  -640.847213    2      1      
iter:  15  22:02:54  -6.05  -4.43  -640.847309    2      1      
iter:  16  22:06:02  -6.39  -4.40  -640.847159    2      1      
iter:  17  22:09:11  -6.68  -4.60  -640.847060    2      1      
iter:  18  22:12:20  -6.85  -4.76  -640.846995    2      1      
iter:  19  22:15:29  -7.00  -4.70  -640.847201    2      1      
iter:  20  22:18:38  -7.17  -4.83  -640.846954    2      1      
iter:  21  22:21:46  -7.34  -4.74  -640.847233    2      1      
iter:  22  22:24:56  -7.50  -4.80  -640.847136    2      1      

Converged after 22 iterations.

Dipole moment: (-59.225770, -41.715579, -0.466577) |e|*Ang

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

Kinetic:       +229.674411
Potential:     -437.117457
External:        +0.000000
XC:            -446.159564
Entropy (-ST):   -1.258163
Local:          +13.384555
--------------------------
Free energy:   -641.476218
Extrapolated:  -640.847136

Fermi level: -5.30587

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.19580    0.05547
  0   322     -5.17765    0.04826
  0   323     -5.13481    0.03402
  0   324     -5.04655    0.01546

  1   321     -5.41327    0.33127
  1   322     -5.39675    0.31677
  1   323     -5.37035    0.29147
  1   324     -5.33741    0.25697



Forces in eV/Ang:
  0 O    -0.00000    0.00049    0.78016
  1 Mo   -0.00000    0.00833   -3.09793
  2 Mo   -0.00000    0.00136    2.37169
  3 O     2.47486    0.00232   -0.42506
  4 O    -2.47486    0.00232   -0.42506
  5 O     0.00000   -0.00999    2.37076
  6 O    -0.00000    0.00258   -3.05851
  7 Mo    0.00000   -0.20795   -0.12359
  8 Mo   -0.00000    0.04515   -0.32317
  9 O     2.62224    0.01266   -0.21814
 10 O    -2.62224    0.01266   -0.21814
 11 O     0.00000   -0.02493    2.07858
 12 O    -0.00000    0.02388   -0.02034
 13 Mo    0.00000   -0.02568    0.07273
 14 Mo   -0.00000    0.02012    0.02415
 15 O     0.00904    0.01523   -0.01206
 16 O    -0.00904    0.01523   -0.01206
 17 O     0.00000   -0.11666   -0.80299
 18 O     0.00000   -0.02266    0.00051
 19 Mo    0.00000   -0.13366    0.02682
 20 Mo   -0.00000    0.17459    1.90458
 21 O     0.10981   -0.24487   -0.21434
 22 O    -0.10981   -0.24487   -0.21434
 23 O     0.00000   -0.03535    0.15413
 24 O     0.00000   -0.00188    0.78847
 25 Mo    0.00000   -0.01372   -3.11387
 26 Mo   -0.00000    0.00225    2.35233
 27 O     2.47744   -0.00267   -0.42677
 28 O    -2.47744   -0.00267   -0.42677
 29 O    -0.00000    0.01548    2.35471
 30 O     0.00000   -0.02306   -3.00784
 31 Mo   -0.00000    0.23701   -0.07241
 32 Mo    0.00000   -0.03534   -0.35446
 33 O     2.63122   -0.01522   -0.24131
 34 O    -2.63122   -0.01522   -0.24131
 35 O    -0.00000    0.06485    2.26395
 36 O     0.00000   -0.02553    0.00174
 37 Mo   -0.00000    0.02713    0.01438
 38 Mo    0.00000   -0.02042   -0.06031
 39 O    -0.01160   -0.00582   -0.00327
 40 O     0.01160   -0.00582   -0.00327
 41 O    -0.00000    0.20709    0.20829
 42 O     0.00000   -0.00476    0.02676
 43 Mo   -0.00000    0.18684   -0.09364
 44 Mo    0.00000   -0.38192   -0.84326
 45 O     0.01954    0.31685    0.17291
 46 O    -0.01954    0.31685    0.17291
 47 O     0.00000   -0.24436    0.25201
 48 O     0.00000   -0.00154    0.78488
 49 Mo   -0.00000    0.01092   -3.09902
 50 Mo    0.00000   -0.00253    2.34374
 51 O     2.46191   -0.00060   -0.42849
 52 O    -2.46191   -0.00060   -0.42849
 53 O     0.00000   -0.01118    2.35323
 54 O    -0.00000    0.02194   -3.00111
 55 Mo    0.00000   -0.02113    0.14082
 56 Mo    0.00000   -0.00301   -0.36095
 57 O     2.61652    0.00649   -0.24847
 58 O    -2.61652    0.00649   -0.24847
 59 O     0.00000   -0.07858    2.39121
 60 O    -0.00000    0.02024   -0.03831
 61 Mo    0.00000   -0.07290    0.12543
 62 Mo   -0.00000    0.00477   -0.00891
 63 O    -0.05307    0.00155    0.01159
 64 O     0.05307    0.00155    0.01159
 65 O    -0.00000    0.00905    0.02513
 66 O     0.00000   -0.01302   -0.01285
 67 Mo   -0.00000    0.10619   -0.35904
 68 Mo   -0.00000    0.03274   -0.05604
 69 O     0.04544   -0.07674    0.21611
 70 O    -0.04544   -0.07674    0.21611
 71 O    -0.00000    0.16961    0.23666
 72 O     0.00000   -0.54334   -0.70487
 73 N    -0.00000    0.39704    0.80311
 74 O    -0.00000    0.54253    0.44568
 75 N     0.00000   -0.29528   -0.78522

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     N                
                 N O               
          O         Mo             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.349742   24.332169    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.292160   25.924548    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.224897   24.670115    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.444757   25.697384    ( 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  22:33:38  -2.52   +inf  -641.045315    4      1      
iter:   2  22:36:50  -2.48  -2.51  -643.976936    4      1      
iter:   3  22:40:02  -2.88  -1.87  -640.896904    3      1      
iter:   4  22:43:13  -3.39  -3.07  -640.903573    2      1      
iter:   5  22:46:22  -3.52  -3.03  -640.889802    3      1      
iter:   6  22:49:31  -3.53  -3.04  -640.882022    3      1      
iter:   7  22:52:41  -3.98  -3.54  -640.883855    2      1      
iter:   8  22:55:51  -4.33  -3.60  -640.881124    3      1      
iter:   9  22:59:00  -4.57  -3.66  -640.884247    3      1      
iter:  10  23:02:09  -4.77  -3.61  -640.881952    2      1      
iter:  11  23:05:18  -4.96  -3.93  -640.880653    3      1      
iter:  12  23:08:27  -5.19  -3.90  -640.881282    2      1      
iter:  13  23:11:36  -5.55  -4.15  -640.881323    2      1      
iter:  14  23:14:45  -5.90  -4.31  -640.881599    2      1      
iter:  15  23:17:55  -6.17  -4.51  -640.881743    2      1      
iter:  16  23:21:04  -6.38  -4.49  -640.881140    2      1      
iter:  17  23:24:13  -6.70  -4.31  -640.881652    2      1      
iter:  18  23:27:22  -6.97  -4.65  -640.881601    2      1      
iter:  19  23:30:31  -6.88  -4.70  -640.881456    2      1      
iter:  20  23:33:41  -7.11  -4.76  -640.881505    2      1      
iter:  21  23:36:50  -7.25  -5.04  -640.881611    2      1      
iter:  22  23:40:00  -7.44  -5.04  -640.881363    2      1      

Converged after 22 iterations.

Dipole moment: (-59.225632, -41.717518, -0.419854) |e|*Ang

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

Kinetic:       +230.918453
Potential:     -438.137077
External:        +0.000000
XC:            -446.410588
Entropy (-ST):   -1.258884
Local:          +13.377291
--------------------------
Free energy:   -641.510805
Extrapolated:  -640.881363

Fermi level: -5.26029

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.15016    0.05545
  0   322     -5.13281    0.04854
  0   323     -5.08833    0.03376
  0   324     -5.00121    0.01550

  1   321     -5.36727    0.33092
  1   322     -5.35091    0.31654
  1   323     -5.32482    0.29154
  1   324     -5.29223    0.25741



Forces in eV/Ang:
  0 O    -0.00000    0.00054    0.77781
  1 Mo   -0.00000    0.00858   -3.09532
  2 Mo   -0.00000    0.00132    2.37343
  3 O     2.47675    0.00234   -0.42437
  4 O    -2.47675    0.00234   -0.42437
  5 O     0.00000   -0.01005    2.37058
  6 O    -0.00000    0.00244   -3.05743
  7 Mo    0.00000   -0.20785   -0.12285
  8 Mo   -0.00000    0.04515   -0.31942
  9 O     2.62216    0.01214   -0.21744
 10 O    -2.62216    0.01214   -0.21744
 11 O     0.00000   -0.02496    2.07865
 12 O    -0.00000    0.02496   -0.02438
 13 Mo    0.00000   -0.01816    0.08583
 14 Mo   -0.00000    0.02114    0.02606
 15 O     0.00985    0.01538   -0.01351
 16 O    -0.00985    0.01538   -0.01351
 17 O     0.00000   -0.13507   -0.87361
 18 O     0.00000   -0.02360    0.00060
 19 Mo    0.00000   -0.13453    0.01880
 20 Mo   -0.00000    0.14649    1.88681
 21 O     0.12385   -0.27199   -0.23611
 22 O    -0.12385   -0.27199   -0.23611
 23 O     0.00000   -0.03294    0.16662
 24 O     0.00000   -0.00192    0.78618
 25 Mo    0.00000   -0.01403   -3.11115
 26 Mo   -0.00000    0.00229    2.35381
 27 O     2.47926   -0.00263   -0.42612
 28 O    -2.47926   -0.00263   -0.42612
 29 O    -0.00000    0.01557    2.35515
 30 O     0.00000   -0.02335   -3.00640
 31 Mo   -0.00000    0.23702   -0.07113
 32 Mo    0.00000   -0.03520   -0.35277
 33 O     2.63135   -0.01490   -0.24075
 34 O    -2.63135   -0.01490   -0.24075
 35 O    -0.00000    0.06486    2.26321
 36 O     0.00000   -0.02670    0.00111
 37 Mo   -0.00000    0.03003    0.02265
 38 Mo    0.00000   -0.01938   -0.05984
 39 O    -0.01195   -0.00655   -0.00404
 40 O     0.01195   -0.00655   -0.00404
 41 O    -0.00000    0.21103    0.22962
 42 O     0.00000   -0.00620    0.02943
 43 Mo   -0.00000    0.18327   -0.10333
 44 Mo    0.00000   -0.37700   -0.99150
 45 O     0.01249    0.33172    0.18091
 46 O    -0.01249    0.33172    0.18091
 47 O     0.00000   -0.25668    0.26865
 48 O     0.00000   -0.00149    0.78270
 49 Mo   -0.00000    0.01101   -3.09626
 50 Mo    0.00000   -0.00259    2.34533
 51 O     2.46372   -0.00061   -0.42787
 52 O    -2.46372   -0.00061   -0.42787
 53 O     0.00000   -0.01134    2.35379
 54 O    -0.00000    0.02207   -2.99987
 55 Mo    0.00000   -0.02102    0.14176
 56 Mo    0.00000   -0.00293   -0.35927
 57 O     2.61671    0.00648   -0.24784
 58 O    -2.61671    0.00648   -0.24784
 59 O     0.00000   -0.07855    2.39107
 60 O    -0.00000    0.01866   -0.04104
 61 Mo    0.00000   -0.07334    0.13144
 62 Mo   -0.00000    0.00224   -0.00629
 63 O    -0.05349    0.00217    0.01152
 64 O     0.05349    0.00217    0.01152
 65 O    -0.00000    0.00332    0.02256
 66 O     0.00000   -0.01489   -0.01231
 67 Mo   -0.00000    0.11526   -0.38683
 68 Mo   -0.00000    0.05013   -0.07372
 69 O     0.04414   -0.08557    0.23772
 70 O    -0.04414   -0.08557    0.23772
 71 O    -0.00000    0.17667    0.24724
 72 O     0.00000   -0.52592   -0.58048
 73 N    -0.00000    0.51835    0.83318
 74 O    -0.00000    0.67075    0.44564
 75 N     0.00000   -0.47030   -0.68736

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.335518   24.319369    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.294905   25.948400    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.220866   24.677317    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.434590   25.689962    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:54:36  -2.39   +inf  -641.013092    4      1      
iter:   2  23:57:47  -2.89  -2.74  -641.138717    4      1      
iter:   3  00:00:59  -3.16  -2.51  -641.044409    3      1      
iter:   4  00:04:11  -3.46  -2.53  -640.961912    3      1      
iter:   5  00:07:21  -3.31  -2.95  -640.943200    4      1      
iter:   6  00:10:33  -3.57  -3.13  -640.929003    3      1      
iter:   7  00:13:44  -3.93  -3.57  -640.931336    2      1      
iter:   8  00:16:55  -4.18  -3.52  -640.928659    3      1      
iter:   9  00:20:06  -4.44  -3.79  -640.928535    3      1      
iter:  10  00:23:18  -4.77  -3.68  -640.928844    3      1      
iter:  11  00:26:30  -4.90  -3.78  -640.927642    3      1      
iter:  12  00:29:43  -5.21  -3.95  -640.929052    2      1      
iter:  13  00:32:54  -5.53  -4.05  -640.928333    2      1      
iter:  14  00:36:06  -5.86  -4.33  -640.928677    2      1      
iter:  15  00:39:16  -6.03  -4.22  -640.928422    2      1      
iter:  16  00:42:27  -6.36  -4.35  -640.928480    2      1      
iter:  17  00:45:39  -6.55  -4.38  -640.928446    2      1      
iter:  18  00:48:50  -6.52  -4.53  -640.928056    2      1      
iter:  19  00:51:59  -7.00  -4.49  -640.928346    2      1      
iter:  20  00:55:08  -7.11  -4.77  -640.928219    2      1      
iter:  21  00:58:18  -7.10  -4.85  -640.928324    2      1      
iter:  22  01:01:29  -7.63  -5.05  -640.928259    2      1      

Converged after 22 iterations.

Dipole moment: (-59.225424, -41.720125, -0.360168) |e|*Ang

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

Kinetic:       +232.475764
Potential:     -439.422078
External:        +0.000000
XC:            -446.721506
Entropy (-ST):   -1.258920
Local:          +13.369022
--------------------------
Free energy:   -641.557719
Extrapolated:  -640.928259

Fermi level: -5.20338

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.09367    0.05562
  0   322     -5.07548    0.04838
  0   323     -5.03006    0.03337
  0   324     -4.94461    0.01554

  1   321     -5.30989    0.33052
  1   322     -5.29365    0.31622
  1   323     -5.26818    0.29180
  1   324     -5.23495    0.25700



Forces in eV/Ang:
  0 O    -0.00000    0.00060    0.77597
  1 Mo   -0.00000    0.00899   -3.09448
  2 Mo   -0.00000    0.00131    2.37179
  3 O     2.47626    0.00235   -0.42491
  4 O    -2.47626    0.00235   -0.42491
  5 O     0.00000   -0.01008    2.36888
  6 O    -0.00000    0.00230   -3.05824
  7 Mo    0.00000   -0.20784   -0.12373
  8 Mo   -0.00000    0.04490   -0.31673
  9 O     2.62204    0.01156   -0.21777
 10 O    -2.62204    0.01156   -0.21777
 11 O     0.00000   -0.02493    2.07912
 12 O    -0.00000    0.02612   -0.02984
 13 Mo    0.00000   -0.00851    0.10163
 14 Mo   -0.00000    0.02212    0.02711
 15 O     0.01111    0.01557   -0.01540
 16 O    -0.01111    0.01557   -0.01540
 17 O     0.00000   -0.15955   -0.95767
 18 O     0.00000   -0.02479    0.00050
 19 Mo    0.00000   -0.13694    0.00929
 20 Mo   -0.00000    0.12534    1.87809
 21 O     0.14210   -0.30337   -0.26339
 22 O    -0.14210   -0.30337   -0.26339
 23 O     0.00000   -0.03034    0.18329
 24 O     0.00000   -0.00192    0.78447
 25 Mo    0.00000   -0.01435   -3.11011
 26 Mo   -0.00000    0.00231    2.35187
 27 O     2.47867   -0.00255   -0.42668
 28 O    -2.47867   -0.00255   -0.42668
 29 O    -0.00000    0.01567    2.35393
 30 O     0.00000   -0.02354   -3.00684
 31 Mo   -0.00000    0.23718   -0.07139
 32 Mo    0.00000   -0.03494   -0.35243
 33 O     2.63134   -0.01456   -0.24119
 34 O    -2.63134   -0.01456   -0.24119
 35 O    -0.00000    0.06490    2.26289
 36 O     0.00000   -0.02823    0.00017
 37 Mo   -0.00000    0.03424    0.03104
 38 Mo    0.00000   -0.01786   -0.06159
 39 O    -0.01180   -0.00717   -0.00497
 40 O     0.01180   -0.00717   -0.00497
 41 O    -0.00000    0.21548    0.25222
 42 O     0.00000   -0.00741    0.03346
 43 Mo   -0.00000    0.18108   -0.11647
 44 Mo    0.00000   -0.36782   -1.15556
 45 O     0.00583    0.34832    0.19105
 46 O    -0.00583    0.34832    0.19105
 47 O     0.00000   -0.27236    0.28874
 48 O     0.00000   -0.00149    0.78115
 49 Mo   -0.00000    0.01097   -3.09523
 50 Mo    0.00000   -0.00268    2.34361
 51 O     2.46310   -0.00066   -0.42847
 52 O    -2.46310   -0.00066   -0.42847
 53 O     0.00000   -0.01153    2.35277
 54 O    -0.00000    0.02205   -3.00062
 55 Mo    0.00000   -0.02092    0.14127
 56 Mo    0.00000   -0.00279   -0.35851
 57 O     2.61674    0.00647   -0.24819
 58 O    -2.61674    0.00647   -0.24819
 59 O     0.00000   -0.07859    2.39148
 60 O    -0.00000    0.01687   -0.04540
 61 Mo    0.00000   -0.07520    0.13846
 62 Mo    0.00000   -0.00081   -0.00514
 63 O    -0.05324    0.00279    0.01179
 64 O     0.05324    0.00279    0.01179
 65 O     0.00000   -0.00292    0.01845
 66 O     0.00000   -0.01714   -0.01116
 67 Mo   -0.00000    0.12597   -0.42140
 68 Mo   -0.00000    0.06898   -0.09308
 69 O     0.04533   -0.09389    0.25970
 70 O    -0.04533   -0.09389    0.25970
 71 O    -0.00000    0.18574    0.26009
 72 O     0.00000   -0.59382   -0.57238
 73 N    -0.00000    0.58178    0.87892
 74 O    -0.00000    0.72916    0.52478
 75 N     0.00000   -0.49129   -0.72625

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.319605   24.305401    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.298628   25.975035    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.218151   24.685845    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.425005   25.680984    ( 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  01:13:29  -2.31   +inf  -641.100669    4      1      
iter:   2  01:16:39  -2.59  -2.62  -642.659634    4      1      
iter:   3  01:19:49  -2.97  -2.01  -641.010736    3      1      
iter:   4  01:23:00  -3.25  -2.92  -641.025471    3      1      
iter:   5  01:26:10  -3.32  -2.87  -640.994703    4      1      
iter:   6  01:29:21  -3.39  -3.17  -640.985680    3      1      
iter:   7  01:32:30  -3.86  -3.46  -640.988869    2      1      
iter:   8  01:35:40  -4.22  -3.46  -640.985530    3      1      
iter:   9  01:38:48  -4.39  -3.79  -640.985980    3      1      
iter:  10  01:41:58  -4.58  -3.76  -640.984766    2      1      
iter:  11  01:45:08  -4.81  -3.75  -640.985388    3      1      
iter:  12  01:48:17  -5.16  -4.01  -640.984813    2      1      
iter:  13  01:51:27  -5.46  -4.15  -640.985596    2      1      
iter:  14  01:54:37  -5.72  -4.09  -640.984408    2      1      
iter:  15  01:57:46  -6.22  -4.10  -640.985029    2      1      
iter:  16  02:00:56  -6.49  -4.43  -640.985033    2      1      
iter:  17  02:04:06  -6.49  -4.47  -640.984853    2      1      
iter:  18  02:07:15  -6.70  -4.57  -640.985040    2      1      
iter:  19  02:10:24  -6.83  -4.55  -640.984904    2      1      
iter:  20  02:13:34  -7.15  -4.74  -640.985141    2      1      
iter:  21  02:16:44  -7.06  -4.48  -640.984826    2      1      
iter:  22  02:19:50  -7.12  -4.56  -640.984940    2      1      
iter:  23  02:22:57  -7.29  -4.89  -640.985000    2      1      
iter:  24  02:26:03  -7.23  -4.82  -640.984773    2      1      
iter:  25  02:29:09  -7.55  -4.77  -640.984862    2      1      

Converged after 25 iterations.

Dipole moment: (-59.225251, -41.723046, -0.297437) |e|*Ang

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

Kinetic:       +234.033269
Potential:     -440.705780
External:        +0.000000
XC:            -447.039989
Entropy (-ST):   -1.259372
Local:          +13.357323
--------------------------
Free energy:   -641.614548
Extrapolated:  -640.984862

Fermi level: -5.14321

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.03347    0.05561
  0   322     -5.01548    0.04845
  0   323     -4.96865    0.03302
  0   324     -4.88428    0.01552

  1   321     -5.24926    0.33013
  1   322     -5.23351    0.31625
  1   323     -5.20778    0.29157
  1   324     -5.17476    0.25699



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.77319
  1 Mo   -0.00000    0.00939   -3.09286
  2 Mo   -0.00000    0.00128    2.37106
  3 O     2.47725    0.00238   -0.42521
  4 O    -2.47725    0.00238   -0.42521
  5 O     0.00000   -0.01013    2.36791
  6 O    -0.00000    0.00212   -3.05710
  7 Mo    0.00000   -0.20781   -0.12373
  8 Mo   -0.00000    0.04447   -0.31268
  9 O     2.62147    0.01091   -0.21767
 10 O    -2.62147    0.01091   -0.21767
 11 O     0.00000   -0.02486    2.07868
 12 O    -0.00000    0.02701   -0.03657
 13 Mo    0.00000    0.00442    0.11996
 14 Mo   -0.00000    0.02308    0.02762
 15 O     0.01201    0.01567   -0.01825
 16 O    -0.01201    0.01567   -0.01825
 17 O     0.00000   -0.18834   -1.04847
 18 O     0.00000   -0.02635   -0.00032
 19 Mo    0.00000   -0.13969   -0.00161
 20 Mo   -0.00000    0.10891    1.82790
 21 O     0.16409   -0.33845   -0.29310
 22 O    -0.16409   -0.33845   -0.29310
 23 O     0.00000   -0.02709    0.20147
 24 O     0.00000   -0.00193    0.78174
 25 Mo    0.00000   -0.01464   -3.10820
 26 Mo   -0.00000    0.00235    2.35078
 27 O     2.47956   -0.00248   -0.42701
 28 O    -2.47956   -0.00248   -0.42701
 29 O    -0.00000    0.01577    2.35350
 30 O     0.00000   -0.02381   -3.00521
 31 Mo   -0.00000    0.23736   -0.07061
 32 Mo    0.00000   -0.03466   -0.35104
 33 O     2.63083   -0.01420   -0.24120
 34 O    -2.63083   -0.01420   -0.24120
 35 O    -0.00000    0.06495    2.26152
 36 O     0.00000   -0.02984   -0.00170
 37 Mo   -0.00000    0.03935    0.03910
 38 Mo    0.00000   -0.01641   -0.06390
 39 O    -0.01200   -0.00788   -0.00686
 40 O     0.01200   -0.00788   -0.00686
 41 O    -0.00000    0.21494    0.27352
 42 O     0.00000   -0.00927    0.03741
 43 Mo   -0.00000    0.17783   -0.13083
 44 Mo    0.00000   -0.33996   -1.33300
 45 O    -0.00241    0.36551    0.20477
 46 O     0.00241    0.36551    0.20477
 47 O     0.00000   -0.28992    0.31190
 48 O     0.00000   -0.00145    0.77864
 49 Mo   -0.00000    0.01087   -3.09335
 50 Mo    0.00000   -0.00277    2.34277
 51 O     2.46397   -0.00070   -0.42885
 52 O    -2.46397   -0.00070   -0.42885
 53 O     0.00000   -0.01171    2.35262
 54 O    -0.00000    0.02212   -2.99942
 55 Mo    0.00000   -0.02085    0.14169
 56 Mo    0.00000   -0.00249   -0.35679
 57 O     2.61630    0.00649   -0.24806
 58 O    -2.61630    0.00649   -0.24806
 59 O     0.00000   -0.07866    2.39090
 60 O    -0.00000    0.01436   -0.05093
 61 Mo    0.00000   -0.07820    0.14641
 62 Mo    0.00000   -0.00388   -0.00416
 63 O    -0.05351    0.00358    0.01081
 64 O     0.05351    0.00358    0.01081
 65 O     0.00000   -0.00937    0.01220
 66 O     0.00000   -0.01909   -0.01057
 67 Mo   -0.00000    0.13891   -0.45944
 68 Mo   -0.00000    0.08923   -0.11487
 69 O     0.04758   -0.10231    0.28434
 70 O    -0.04758   -0.10231    0.28434
 71 O    -0.00000    0.19530    0.27469
 72 O     0.00000   -0.54516   -0.40916
 73 N    -0.00000    0.77345    0.87555
 74 O    -0.00000    0.79050    0.56262
 75 N     0.00000   -0.58801   -0.63284

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.304452   24.293069    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.305679   26.003451    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.217661   24.695485    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.413648   25.671981    ( 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  02:36:01  -2.27   +inf  -641.215993    4      1      
iter:   2  02:39:11  -2.46  -2.54  -643.389338    4      1      
iter:   3  02:42:22  -2.86  -1.93  -641.084341    3      1      
iter:   4  02:45:34  -3.23  -2.80  -641.090396    3      1      
iter:   5  02:48:43  -3.35  -2.88  -641.060199    3      1      
iter:   6  02:51:54  -3.26  -3.17  -641.047547    3      1      
iter:   7  02:55:05  -3.68  -3.40  -641.050440    3      1      
iter:   8  02:58:15  -4.06  -3.43  -641.047521    2      1      
iter:   9  03:01:25  -4.28  -3.70  -641.048222    3      1      
iter:  10  03:04:37  -4.48  -3.64  -641.045768    2      1      
iter:  11  03:07:47  -4.81  -3.61  -641.045804    3      1      
iter:  12  03:11:00  -5.03  -3.96  -641.046289    2      1      
iter:  13  03:14:12  -5.27  -3.98  -641.045529    2      1      
iter:  14  03:17:23  -5.64  -3.99  -641.046955    2      1      
iter:  15  03:20:36  -5.94  -4.07  -641.046467    2      1      
iter:  16  03:23:47  -6.19  -4.35  -641.046690    2      1      
iter:  17  03:26:58  -6.20  -4.27  -641.046048    2      1      
iter:  18  03:30:10  -6.67  -4.47  -641.046075    2      1      
iter:  19  03:33:21  -6.94  -4.60  -641.046132    2      1      
iter:  20  03:36:32  -7.05  -4.67  -641.046099    2      1      
iter:  21  03:39:44  -7.15  -4.74  -641.046297    2      1      
iter:  22  03:42:53  -7.62  -5.07  -641.046233    2      1      

Converged after 22 iterations.

Dipole moment: (-59.225041, -41.726430, -0.229976) |e|*Ang

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

Kinetic:       +235.810211
Potential:     -442.164166
External:        +0.000000
XC:            -447.411462
Entropy (-ST):   -1.259666
Local:          +13.349017
--------------------------
Free energy:   -641.676066
Extrapolated:  -641.046233

Fermi level: -5.07820

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.96847    0.05561
  0   322     -4.95044    0.04844
  0   323     -4.90258    0.03273
  0   324     -4.81927    0.01552

  1   321     -5.18393    0.32986
  1   322     -5.16867    0.31641
  1   323     -5.14235    0.29116
  1   324     -5.10967    0.25691



Forces in eV/Ang:
  0 O    -0.00000    0.00064    0.77100
  1 Mo   -0.00000    0.00982   -3.08992
  2 Mo   -0.00000    0.00126    2.37256
  3 O     2.47783    0.00241   -0.42468
  4 O    -2.47783    0.00241   -0.42468
  5 O     0.00000   -0.01020    2.36649
  6 O    -0.00000    0.00196   -3.05658
  7 Mo    0.00000   -0.20773   -0.12462
  8 Mo   -0.00000    0.04383   -0.30888
  9 O     2.62112    0.01024   -0.21767
 10 O    -2.62112    0.01024   -0.21767
 11 O     0.00000   -0.02475    2.07838
 12 O    -0.00000    0.02740   -0.04347
 13 Mo   -0.00000    0.01981    0.14007
 14 Mo   -0.00000    0.02396    0.02905
 15 O     0.01298    0.01564   -0.02034
 16 O    -0.01298    0.01564   -0.02034
 17 O     0.00000   -0.21983   -1.13767
 18 O     0.00000   -0.02774    0.00003
 19 Mo    0.00000   -0.14336   -0.01530
 20 Mo   -0.00000    0.09582    1.79770
 21 O     0.18460   -0.37141   -0.31972
 22 O    -0.18460   -0.37141   -0.31972
 23 O     0.00000   -0.02400    0.22121
 24 O     0.00000   -0.00192    0.77959
 25 Mo    0.00000   -0.01483   -3.10486
 26 Mo   -0.00000    0.00239    2.35185
 27 O     2.48006   -0.00243   -0.42652
 28 O    -2.48006   -0.00243   -0.42652
 29 O    -0.00000    0.01589    2.35254
 30 O     0.00000   -0.02400   -3.00405
 31 Mo   -0.00000    0.23746   -0.07076
 32 Mo    0.00000   -0.03446   -0.35002
 33 O     2.63037   -0.01387   -0.24129
 34 O    -2.63037   -0.01387   -0.24129
 35 O    -0.00000    0.06496    2.26005
 36 O     0.00000   -0.03150   -0.00369
 37 Mo   -0.00000    0.04529    0.04633
 38 Mo    0.00000   -0.01547   -0.06504
 39 O    -0.01216   -0.00844   -0.00773
 40 O     0.01216   -0.00844   -0.00773
 41 O    -0.00000    0.21085    0.29606
 42 O     0.00000   -0.01103    0.04188
 43 Mo   -0.00000    0.17630   -0.14978
 44 Mo    0.00000   -0.29919   -1.50161
 45 O    -0.00928    0.38207    0.21969
 46 O     0.00928    0.38207    0.21969
 47 O     0.00000   -0.30829    0.33674
 48 O     0.00000   -0.00139    0.77675
 49 Mo   -0.00000    0.01065   -3.09008
 50 Mo    0.00000   -0.00288    2.34416
 51 O     2.46444   -0.00073   -0.42838
 52 O    -2.46444   -0.00073   -0.42838
 53 O     0.00000   -0.01189    2.35196
 54 O    -0.00000    0.02207   -2.99879
 55 Mo    0.00000   -0.02075    0.14101
 56 Mo    0.00000   -0.00197   -0.35526
 57 O     2.61592    0.00651   -0.24802
 58 O    -2.61592    0.00651   -0.24802
 59 O     0.00000   -0.07869    2.39019
 60 O    -0.00000    0.01144   -0.05682
 61 Mo    0.00000   -0.08164    0.15581
 62 Mo    0.00000   -0.00640   -0.00197
 63 O    -0.05324    0.00436    0.01088
 64 O     0.05324    0.00436    0.01088
 65 O     0.00000   -0.01643    0.00668
 66 O     0.00000   -0.02138   -0.00983
 67 Mo   -0.00000    0.15115   -0.50172
 68 Mo   -0.00000    0.11068   -0.13611
 69 O     0.05178   -0.11057    0.30581
 70 O    -0.05178   -0.11057    0.30581
 71 O    -0.00000    0.20556    0.28949
 72 O     0.00000   -0.55111   -0.28937
 73 N    -0.00000    0.61173    0.93397
 74 O    -0.00000    0.78470    0.66682
 75 N     0.00000   -0.49334   -0.72096

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     N                
                  NO               
          O         Mo             
           Mo   O      O           
        O   O    O Mo              
         Mo   O     O O            
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.289226   24.281742    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.311390   26.034153    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.217885   24.706996    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.402497   25.660848    ( 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  03:49:48  -2.21   +inf  -641.228696    4      1      
iter:   2  03:52:59  -2.52  -2.62  -642.787246    4      1      
iter:   3  03:56:11  -2.91  -2.01  -641.141542    3      1      
iter:   4  03:59:22  -3.23  -2.87  -641.150844    3      1      
iter:   5  04:02:33  -3.29  -2.91  -641.124008    3      1      
iter:   6  04:05:44  -3.37  -3.21  -641.115219    3      1      
iter:   7  04:08:54  -3.86  -3.47  -641.118521    3      1      
iter:   8  04:12:06  -4.19  -3.43  -641.114759    2      1      
iter:   9  04:15:17  -4.35  -3.78  -641.115316    3      1      
iter:  10  04:18:28  -4.57  -3.74  -641.113947    2      1      
iter:  11  04:21:39  -4.83  -3.74  -641.114188    3      1      
iter:  12  04:24:50  -5.11  -4.07  -641.114295    2      1      
iter:  13  04:28:01  -5.28  -4.03  -641.113002    2      1      
iter:  14  04:31:13  -5.61  -3.80  -641.115157    3      1      
iter:  15  04:34:25  -5.91  -3.98  -641.114286    2      1      
iter:  16  04:37:37  -6.25  -4.42  -641.114357    2      1      
iter:  17  04:40:48  -6.36  -4.41  -641.113901    2      1      
iter:  18  04:44:00  -6.65  -4.49  -641.113938    2      1      
iter:  19  04:47:11  -6.90  -4.63  -641.114055    2      1      
iter:  20  04:50:23  -7.02  -4.69  -641.113885    2      1      
iter:  21  04:53:34  -7.16  -4.60  -641.114178    2      1      
iter:  22  04:56:45  -7.58  -4.91  -641.114143    2      1      

Converged after 22 iterations.

Dipole moment: (-59.224796, -41.728523, -0.167868) |e|*Ang

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

Kinetic:       +237.198174
Potential:     -443.308296
External:        +0.000000
XC:            -447.712410
Entropy (-ST):   -1.259781
Local:          +13.338280
--------------------------
Free energy:   -641.744034
Extrapolated:  -641.114143

Fermi level: -5.01862

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.90885    0.05559
  0   322     -4.89074    0.04839
  0   323     -4.84207    0.03247
  0   324     -4.75974    0.01553

  1   321     -5.12425    0.32977
  1   322     -5.10976    0.31701
  1   323     -5.08232    0.29070
  1   324     -5.04992    0.25672



Forces in eV/Ang:
  0 O    -0.00000    0.00064    0.76880
  1 Mo   -0.00000    0.01013   -3.08830
  2 Mo   -0.00000    0.00123    2.37234
  3 O     2.47811    0.00246   -0.42486
  4 O    -2.47811    0.00246   -0.42486
  5 O     0.00000   -0.01025    2.36517
  6 O    -0.00000    0.00178   -3.05634
  7 Mo    0.00000   -0.20770   -0.12514
  8 Mo   -0.00000    0.04296   -0.30492
  9 O     2.62086    0.00949   -0.21778
 10 O    -2.62086    0.00949   -0.21778
 11 O     0.00000   -0.02456    2.07854
 12 O    -0.00000    0.02699   -0.05068
 13 Mo   -0.00000    0.03725    0.16147
 14 Mo   -0.00000    0.02465    0.03012
 15 O     0.01380    0.01559   -0.02257
 16 O    -0.01380    0.01559   -0.02257
 17 O     0.00000   -0.25302   -1.21808
 18 O     0.00000   -0.02932    0.00029
 19 Mo    0.00000   -0.14675   -0.02859
 20 Mo   -0.00000    0.08905    1.75986
 21 O     0.20593   -0.40335   -0.34760
 22 O    -0.20593   -0.40335   -0.34760
 23 O     0.00000   -0.02136    0.23815
 24 O     0.00000   -0.00191    0.77731
 25 Mo    0.00000   -0.01487   -3.10278
 26 Mo   -0.00000    0.00244    2.35120
 27 O     2.48024   -0.00237   -0.42674
 28 O    -2.48024   -0.00237   -0.42674
 29 O    -0.00000    0.01596    2.35153
 30 O     0.00000   -0.02417   -3.00311
 31 Mo   -0.00000    0.23760   -0.07044
 32 Mo    0.00000   -0.03426   -0.34880
 33 O     2.62992   -0.01353   -0.24152
 34 O    -2.62992   -0.01353   -0.24152
 35 O    -0.00000    0.06502    2.25914
 36 O     0.00000   -0.03288   -0.00614
 37 Mo   -0.00000    0.05326    0.05251
 38 Mo    0.00000   -0.01442   -0.06648
 39 O    -0.01216   -0.00901   -0.00874
 40 O     0.01216   -0.00901   -0.00874
 41 O    -0.00000    0.19795    0.32199
 42 O     0.00000   -0.01250    0.04659
 43 Mo   -0.00000    0.17354   -0.16982
 44 Mo    0.00000   -0.23306   -1.67107
 45 O    -0.01708    0.39599    0.23527
 46 O     0.01708    0.39599    0.23527
 47 O     0.00000   -0.32698    0.35908
 48 O     0.00000   -0.00132    0.77477
 49 Mo   -0.00000    0.01038   -3.08805
 50 Mo    0.00000   -0.00299    2.34387
 51 O     2.46461   -0.00078   -0.42861
 52 O    -2.46461   -0.00078   -0.42861
 53 O     0.00000   -0.01203    2.35147
 54 O    -0.00000    0.02203   -2.99849
 55 Mo    0.00000   -0.02067    0.14085
 56 Mo    0.00000   -0.00126   -0.35397
 57 O     2.61551    0.00657   -0.24808
 58 O    -2.61551    0.00657   -0.24808
 59 O     0.00000   -0.07878    2.39000
 60 O     0.00000    0.00768   -0.06247
 61 Mo    0.00000   -0.08651    0.16619
 62 Mo    0.00000   -0.00890   -0.00005
 63 O    -0.05303    0.00523    0.01068
 64 O     0.05303    0.00523    0.01068
 65 O     0.00000   -0.02349    0.00032
 66 O     0.00000   -0.02386   -0.00893
 67 Mo   -0.00000    0.16510   -0.54656
 68 Mo   -0.00000    0.13258   -0.15987
 69 O     0.05586   -0.11896    0.32751
 70 O    -0.05586   -0.11896    0.32751
 71 O    -0.00000    0.21549    0.30232
 72 O     0.00000   -0.61536   -0.23106
 73 N    -0.00000    0.81771    0.92286
 74 O    -0.00000    0.76696    0.72858
 75 N     0.00000   -0.69236   -0.48021

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.273060   24.270590    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.321667   26.066720    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.220125   24.721052    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.387030   25.650636    ( 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  05:06:33  -2.11   +inf  -641.476985    4      1      
iter:   2  05:09:44  -2.19  -2.40  -646.421222    3      1      
iter:   3  05:12:56  -2.61  -1.76  -641.222681    3      1      
iter:   4  05:16:07  -3.10  -2.97  -641.231500    2      1      
iter:   5  05:19:19  -3.28  -2.92  -641.209853    3      1      
iter:   6  05:22:31  -3.26  -2.99  -641.194131    3      1      
iter:   7  05:25:41  -3.44  -3.38  -641.195783    3      1      
iter:   8  05:28:52  -3.73  -3.34  -641.189480    2      1      
iter:   9  05:32:03  -4.14  -3.33  -641.193893    3      1      
iter:  10  05:35:14  -4.39  -3.44  -641.192623    2      1      
iter:  11  05:38:24  -4.71  -3.52  -641.189865    2      1      
iter:  12  05:41:34  -4.89  -3.67  -641.189093    2      1      
iter:  13  05:44:45  -5.11  -3.79  -641.189903    3      1      
iter:  14  05:47:55  -5.19  -4.01  -641.188255    2      1      
iter:  15  05:51:06  -5.33  -3.68  -641.190604    3      1      
iter:  16  05:54:17  -5.86  -4.02  -641.190290    2      1      
iter:  17  05:57:28  -5.93  -4.18  -641.189563    2      1      
iter:  18  06:00:40  -6.25  -4.43  -641.189704    2      1      
iter:  19  06:03:51  -6.41  -4.49  -641.189609    2      1      
iter:  20  06:07:02  -6.59  -4.53  -641.189464    2      1      
iter:  21  06:10:11  -6.73  -4.48  -641.189898    2      1      
iter:  22  06:13:18  -7.33  -4.75  -641.189808    2      1      
iter:  23  06:16:26  -7.49  -4.99  -641.189754    2      1      

Converged after 23 iterations.

Dipole moment: (-59.224602, -41.733609, -0.097589) |e|*Ang

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

Kinetic:       +239.102339
Potential:     -444.865160
External:        +0.000000
XC:            -448.126632
Entropy (-ST):   -1.260132
Local:          +13.329766
--------------------------
Free energy:   -641.819820
Extrapolated:  -641.189754

Fermi level: -4.95111

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.84104    0.05547
  0   322     -4.82348    0.04849
  0   323     -4.77381    0.03226
  0   324     -4.69236    0.01554

  1   321     -5.05665    0.32969
  1   322     -5.04268    0.31741
  1   323     -5.01414    0.29003
  1   324     -4.98253    0.25685



Forces in eV/Ang:
  0 O    -0.00000    0.00057    0.76556
  1 Mo   -0.00000    0.01049   -3.08625
  2 Mo   -0.00000    0.00122    2.37216
  3 O     2.47911    0.00251   -0.42482
  4 O    -2.47911    0.00251   -0.42482
  5 O     0.00000   -0.01038    2.36436
  6 O    -0.00000    0.00160   -3.05545
  7 Mo    0.00000   -0.20760   -0.12504
  8 Mo   -0.00000    0.04183   -0.29964
  9 O     2.62080    0.00874   -0.21755
 10 O    -2.62080    0.00874   -0.21755
 11 O     0.00000   -0.02430    2.07856
 12 O    -0.00000    0.02613   -0.05865
 13 Mo   -0.00000    0.05789    0.18511
 14 Mo   -0.00000    0.02511    0.03103
 15 O     0.01433    0.01538   -0.02483
 16 O    -0.01433    0.01538   -0.02483
 17 O     0.00000   -0.29142   -1.29940
 18 O     0.00000   -0.03107    0.00020
 19 Mo    0.00000   -0.15079   -0.04058
 20 Mo   -0.00000    0.09717    1.70482
 21 O     0.22925   -0.43697   -0.37379
 22 O    -0.22925   -0.43697   -0.37379
 23 O     0.00000   -0.01777    0.26097
 24 O     0.00000   -0.00188    0.77390
 25 Mo    0.00000   -0.01473   -3.10013
 26 Mo   -0.00000    0.00248    2.35050
 27 O     2.48117   -0.00235   -0.42673
 28 O    -2.48117   -0.00235   -0.42673
 29 O    -0.00000    0.01611    2.35095
 30 O     0.00000   -0.02437   -3.00136
 31 Mo   -0.00000    0.23769   -0.06949
 32 Mo    0.00000   -0.03416   -0.34649
 33 O     2.62950   -0.01323   -0.24131
 34 O    -2.62950   -0.01323   -0.24131
 35 O    -0.00000    0.06506    2.25799
 36 O     0.00000   -0.03437   -0.00947
 37 Mo   -0.00000    0.06275    0.05729
 38 Mo    0.00000   -0.01346   -0.06801
 39 O    -0.01241   -0.00940   -0.00972
 40 O     0.01241   -0.00940   -0.00972
 41 O    -0.00000    0.18057    0.34894
 42 O     0.00000   -0.01394    0.05066
 43 Mo   -0.00000    0.17162   -0.18825
 44 Mo    0.00000   -0.15665   -1.80862
 45 O    -0.02453    0.40879    0.25440
 46 O     0.02453    0.40879    0.25440
 47 O     0.00000   -0.34656    0.38781
 48 O     0.00000   -0.00121    0.77176
 49 Mo   -0.00000    0.00988   -3.08549
 50 Mo    0.00000   -0.00312    2.34357
 51 O     2.46552   -0.00081   -0.42863
 52 O    -2.46552   -0.00081   -0.42863
 53 O     0.00000   -0.01216    2.35132
 54 O    -0.00000    0.02201   -2.99754
 55 Mo    0.00000   -0.02064    0.14127
 56 Mo    0.00000   -0.00023   -0.35114
 57 O     2.61515    0.00663   -0.24774
 58 O    -2.61515    0.00663   -0.24774
 59 O     0.00000   -0.07889    2.38962
 60 O     0.00000    0.00332   -0.06960
 61 Mo    0.00000   -0.09189    0.17678
 62 Mo    0.00000   -0.01105    0.00226
 63 O    -0.05304    0.00605    0.01028
 64 O     0.05304    0.00605    0.01028
 65 O     0.00000   -0.03087   -0.00637
 66 O     0.00000   -0.02622   -0.00878
 67 Mo   -0.00000    0.17849   -0.58789
 68 Mo   -0.00000    0.15394   -0.18082
 69 O     0.06018   -0.12665    0.35122
 70 O    -0.06018   -0.12665    0.35122
 71 O    -0.00000    0.22533    0.31964
 72 O     0.00000   -0.59387   -0.04613
 73 N    -0.00000    0.53527    1.07879
 74 O    -0.00000    0.67469    0.83209
 75 N     0.00000   -0.21451   -0.70331

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.256302   24.261069    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.329394   26.102805    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.220863   24.736473    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.374837   25.637281    ( 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  06:23:21  -2.07   +inf  -641.325110    4      1      
iter:   2  06:26:32  -2.56  -2.75  -642.056159    3      1      
iter:   3  06:29:42  -2.92  -2.18  -641.288997    3      1      
iter:   4  06:32:52  -3.16  -2.90  -641.297920    3      1      
iter:   5  06:36:02  -3.16  -2.94  -641.273790    3      1      
iter:   6  06:39:12  -3.61  -3.28  -641.267865    3      1      
iter:   7  06:42:22  -3.97  -3.55  -641.272629    3      1      
iter:   8  06:45:31  -4.10  -3.34  -641.266107    3      1      
iter:   9  06:48:42  -4.37  -3.77  -641.266311    3      1      
iter:  10  06:51:51  -4.64  -3.88  -641.266001    2      1      
iter:  11  06:55:01  -4.91  -3.81  -641.267354    3      1      
iter:  12  06:58:09  -5.28  -3.82  -641.267027    3      1      
iter:  13  07:01:18  -5.30  -3.97  -641.264665    2      1      
iter:  14  07:04:27  -5.50  -3.62  -641.267299    2      1      
iter:  15  07:07:36  -5.86  -3.96  -641.266288    2      1      
iter:  16  07:10:45  -6.25  -4.43  -641.266387    2      1      
iter:  17  07:13:53  -6.29  -4.44  -641.266049    2      1      
iter:  18  07:17:03  -6.77  -4.52  -641.266269    2      1      
iter:  19  07:20:12  -6.70  -4.52  -641.266304    2      1      
iter:  20  07:23:22  -6.94  -4.50  -641.266045    2      1      
iter:  21  07:26:31  -7.07  -4.59  -641.266224    2      1      
iter:  22  07:29:40  -7.15  -4.82  -641.266238    2      1      
iter:  23  07:32:49  -7.17  -4.85  -641.266328    2      1      
iter:  24  07:35:57  -7.09  -4.73  -641.266077    2      1      
iter:  25  07:39:07  -7.45  -4.69  -641.266173    2      1      

Converged after 25 iterations.

Dipole moment: (-59.224452, -41.734691, -0.046263) |e|*Ang

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

Kinetic:       +240.034547
Potential:     -445.637748
External:        +0.000000
XC:            -448.355825
Entropy (-ST):   -1.260481
Local:          +13.323094
--------------------------
Free energy:   -641.896413
Extrapolated:  -641.266173

Fermi level: -4.90188

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.79124    0.05523
  0   322     -4.77429    0.04850
  0   323     -4.72393    0.03208
  0   324     -4.64302    0.01553

  1   321     -5.00741    0.32968
  1   322     -4.99435    0.31821
  1   323     -4.96436    0.28946
  1   324     -4.93331    0.25685



Forces in eV/Ang:
  0 O    -0.00000    0.00054    0.76372
  1 Mo   -0.00000    0.01060   -3.08452
  2 Mo   -0.00000    0.00120    2.37180
  3 O     2.48000    0.00256   -0.42490
  4 O    -2.48000    0.00256   -0.42490
  5 O     0.00000   -0.01046    2.36365
  6 O    -0.00000    0.00141   -3.05400
  7 Mo    0.00000   -0.20770   -0.12514
  8 Mo   -0.00000    0.04062   -0.29526
  9 O     2.62030    0.00792   -0.21771
 10 O    -2.62030    0.00792   -0.21771
 11 O     0.00000   -0.02399    2.07823
 12 O    -0.00000    0.02461   -0.06661
 13 Mo   -0.00000    0.07919    0.20822
 14 Mo   -0.00000    0.02557    0.03235
 15 O     0.01476    0.01525   -0.02728
 16 O    -0.01476    0.01525   -0.02728
 17 O     0.00000   -0.32998   -1.36689
 18 O     0.00000   -0.03295    0.00012
 19 Mo    0.00000   -0.15342   -0.05322
 20 Mo   -0.00000    0.10887    1.66096
 21 O     0.25418   -0.46836   -0.40036
 22 O    -0.25418   -0.46836   -0.40036
 23 O     0.00000   -0.01455    0.27558
 24 O     0.00000   -0.00188    0.77173
 25 Mo    0.00000   -0.01438   -3.09782
 26 Mo   -0.00000    0.00256    2.34961
 27 O     2.48196   -0.00228   -0.42687
 28 O    -2.48196   -0.00228   -0.42687
 29 O    -0.00000    0.01614    2.35052
 30 O     0.00000   -0.02455   -2.99908
 31 Mo   -0.00000    0.23794   -0.06859
 32 Mo    0.00000   -0.03398   -0.34479
 33 O     2.62868   -0.01293   -0.24157
 34 O    -2.62868   -0.01293   -0.24157
 35 O    -0.00000    0.06511    2.25673
 36 O     0.00000   -0.03572   -0.01348
 37 Mo   -0.00000    0.07304    0.06094
 38 Mo    0.00000   -0.01283   -0.06936
 39 O    -0.01261   -0.00991   -0.01095
 40 O     0.01261   -0.00991   -0.01095
 41 O    -0.00000    0.15547    0.37541
 42 O     0.00000   -0.01570    0.05400
 43 Mo   -0.00000    0.16754   -0.20632
 44 Mo    0.00000   -0.05622   -1.94645
 45 O    -0.03220    0.41802    0.27405
 46 O     0.03220    0.41802    0.27405
 47 O     0.00000   -0.36531    0.41110
 48 O     0.00000   -0.00108    0.77000
 49 Mo   -0.00000    0.00933   -3.08320
 50 Mo    0.00000   -0.00327    2.34312
 51 O     2.46628   -0.00088   -0.42877
 52 O    -2.46628   -0.00088   -0.42877
 53 O     0.00000   -0.01217    2.35157
 54 O    -0.00000    0.02204   -2.99599
 55 Mo    0.00000   -0.02062    0.14170
 56 Mo   -0.00000    0.00073   -0.34955
 57 O     2.61434    0.00673   -0.24781
 58 O    -2.61434    0.00673   -0.24781
 59 O     0.00000   -0.07903    2.38902
 60 O     0.00000   -0.00158   -0.07597
 61 Mo    0.00000   -0.09840    0.18756
 62 Mo    0.00000   -0.01298    0.00427
 63 O    -0.05313    0.00698    0.00916
 64 O     0.05313    0.00698    0.00916
 65 O     0.00000   -0.03812   -0.01435
 66 O     0.00000   -0.02842   -0.00924
 67 Mo   -0.00000    0.19260   -0.62977
 68 Mo   -0.00000    0.17774   -0.20203
 69 O     0.06448   -0.13483    0.37374
 70 O    -0.06448   -0.13483    0.37374
 71 O    -0.00000    0.23458    0.33271
 72 O     0.00000   -0.55797    0.06227
 73 N    -0.00000    1.00892    0.88519
 74 O    -0.00000    0.70805    0.70945
 75 N     0.00000   -0.82060   -0.27674

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.239799   24.252773    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.342662   26.138445    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.223862   24.752537    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.356536   25.625366    ( 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  07:46:01  -2.01   +inf  -641.488514    4      1      
iter:   2  07:49:12  -2.35  -2.57  -643.463384    3      1      
iter:   3  07:52:23  -2.73  -1.96  -641.383847    3      1      
iter:   4  07:55:32  -3.11  -2.78  -641.378916    3      1      
iter:   5  07:58:43  -3.33  -3.03  -641.365452    3      1      
iter:   6  08:01:53  -3.30  -3.24  -641.353333    3      1      
iter:   7  08:05:04  -3.53  -3.42  -641.356294    3      1      
iter:   8  08:08:14  -3.84  -3.36  -641.351514    3      1      
iter:   9  08:11:24  -4.17  -3.68  -641.352592    3      1      
iter:  10  08:14:36  -4.44  -3.60  -641.350863    2      1      
iter:  11  08:17:47  -4.90  -3.72  -641.349510    3      1      
iter:  12  08:20:58  -5.12  -3.70  -641.350328    2      1      
iter:  13  08:24:09  -5.31  -4.03  -641.349788    3      1      
iter:  14  08:27:19  -5.34  -3.96  -641.352071    3      1      
iter:  15  08:30:30  -5.72  -3.81  -641.350631    2      1      
iter:  16  08:33:41  -6.08  -4.30  -641.350910    2      1      
iter:  17  08:36:51  -6.02  -4.19  -641.350186    2      1      
iter:  18  08:40:02  -6.47  -4.57  -641.350122    2      1      
iter:  19  08:43:12  -6.60  -4.50  -641.350289    2      1      
iter:  20  08:46:23  -6.82  -4.67  -641.350262    2      1      
iter:  21  08:49:35  -6.99  -4.85  -641.350456    2      1      
iter:  22  08:52:41  -7.57  -4.89  -641.350308    2      1      

Converged after 22 iterations.

Dipole moment: (-59.224327, -41.740348, 0.006713) |e|*Ang

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

Kinetic:       +241.529929
Potential:     -446.863343
External:        +0.000000
XC:            -448.698361
Entropy (-ST):   -1.260928
Local:          +13.311931
--------------------------
Free energy:   -641.980771
Extrapolated:  -641.350308

Fermi level: -4.85097

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.73968    0.05496
  0   322     -4.72337    0.04850
  0   323     -4.67251    0.03194
  0   324     -4.59240    0.01557

  1   321     -4.95647    0.32966
  1   322     -4.94371    0.31846
  1   323     -4.91286    0.28888
  1   324     -4.88243    0.25689



Forces in eV/Ang:
  0 O    -0.00000    0.00044    0.76149
  1 Mo   -0.00000    0.01074   -3.08265
  2 Mo   -0.00000    0.00122    2.37223
  3 O     2.48043    0.00260   -0.42475
  4 O    -2.48043    0.00260   -0.42475
  5 O     0.00000   -0.01061    2.36230
  6 O    -0.00000    0.00127   -3.05419
  7 Mo    0.00000   -0.20755   -0.12592
  8 Mo   -0.00000    0.03930   -0.29087
  9 O     2.62048    0.00725   -0.21790
 10 O    -2.62048    0.00725   -0.21790
 11 O     0.00000   -0.02371    2.07887
 12 O    -0.00000    0.02298   -0.07355
 13 Mo   -0.00000    0.10052    0.22973
 14 Mo   -0.00000    0.02573    0.03328
 15 O     0.01521    0.01505   -0.02852
 16 O    -0.01521    0.01505   -0.02852
 17 O     0.00000   -0.36911   -1.42551
 18 O     0.00000   -0.03437    0.00064
 19 Mo    0.00000   -0.15742   -0.06361
 20 Mo   -0.00000    0.13185    1.61618
 21 O     0.27851   -0.49732   -0.42303
 22 O    -0.27851   -0.49732   -0.42303
 23 O     0.00000   -0.01110    0.29457
 24 O     0.00000   -0.00188    0.76918
 25 Mo    0.00000   -0.01384   -3.09531
 26 Mo   -0.00000    0.00257    2.34953
 27 O     2.48232   -0.00225   -0.42675
 28 O    -2.48232   -0.00225   -0.42675
 29 O    -0.00000    0.01623    2.34936
 30 O     0.00000   -0.02459   -2.99848
 31 Mo   -0.00000    0.23793   -0.06862
 32 Mo    0.00000   -0.03386   -0.34304
 33 O     2.62845   -0.01270   -0.24174
 34 O    -2.62845   -0.01270   -0.24174
 35 O    -0.00000    0.06514    2.25628
 36 O     0.00000   -0.03713   -0.01734
 37 Mo   -0.00000    0.08306    0.06266
 38 Mo    0.00000   -0.01237   -0.07040
 39 O    -0.01270   -0.01014   -0.01082
 40 O     0.01270   -0.01014   -0.01082
 41 O    -0.00000    0.13230    0.40236
 42 O     0.00000   -0.01695    0.05744
 43 Mo   -0.00000    0.16665   -0.22160
 44 Mo   -0.00000    0.03585   -2.03062
 45 O    -0.03784    0.42513    0.29288
 46 O     0.03784    0.42513    0.29288
 47 O     0.00000   -0.38096    0.43590
 48 O     0.00000   -0.00092    0.76791
 49 Mo   -0.00000    0.00859   -3.08072
 50 Mo    0.00000   -0.00338    2.34347
 51 O     2.46663   -0.00091   -0.42866
 52 O    -2.46663   -0.00091   -0.42866
 53 O     0.00000   -0.01214    2.35078
 54 O    -0.00000    0.02195   -2.99610
 55 Mo    0.00000   -0.02060    0.14111
 56 Mo   -0.00000    0.00177   -0.34709
 57 O     2.61410    0.00677   -0.24786
 58 O    -2.61410    0.00677   -0.24786
 59 O     0.00000   -0.07917    2.38915
 60 O     0.00000   -0.00615   -0.08263
 61 Mo    0.00000   -0.10430    0.19675
 62 Mo    0.00000   -0.01431    0.00666
 63 O    -0.05288    0.00764    0.00949
 64 O     0.05288    0.00764    0.00949
 65 O     0.00000   -0.04557   -0.01976
 66 O     0.00000   -0.03082   -0.00936
 67 Mo   -0.00000    0.20270   -0.66195
 68 Mo   -0.00000    0.19810   -0.21731
 69 O     0.06851   -0.14164    0.39290
 70 O    -0.06851   -0.14164    0.39290
 71 O    -0.00000    0.24167    0.34701
 72 O     0.00000   -0.55094    0.17383
 73 N    -0.00000    0.65156    1.04957
 74 O    -0.00000    0.57739    0.70532
 75 N     0.00000   -0.42217   -0.38552

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.224169   24.246345    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.353672   26.174950    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.226924   24.768856    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.340802   25.611684    ( 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  08:59:36  -2.02   +inf  -641.431663    3      1      
iter:   2  09:02:46  -2.62  -3.15  -641.459033    3      1      
iter:   3  09:05:57  -2.97  -2.89  -641.440295    3      1      
iter:   4  09:09:07  -3.22  -2.86  -641.446205    2      1      
iter:   5  09:12:18  -3.24  -2.99  -641.426144    3      1      
iter:   6  09:15:29  -3.75  -3.52  -641.423647    3      1      
iter:   7  09:18:40  -4.05  -3.62  -641.427652    3      1      
iter:   8  09:21:50  -4.13  -3.43  -641.422159    3      1      
iter:   9  09:25:01  -4.43  -3.37  -641.423150    3      1      
iter:  10  09:28:13  -4.99  -3.84  -641.422592    3      1      
iter:  11  09:31:23  -5.19  -3.99  -641.422512    2      1      
iter:  12  09:34:33  -5.33  -4.15  -641.423118    2      1      
iter:  13  09:37:45  -5.73  -4.29  -641.422652    3      1      
iter:  14  09:40:55  -5.94  -4.28  -641.422931    2      1      
iter:  15  09:44:06  -6.50  -4.54  -641.422609    2      1      
iter:  16  09:47:18  -6.71  -4.51  -641.423155    2      1      
iter:  17  09:50:29  -6.83  -4.41  -641.422771    2      1      
iter:  18  09:53:40  -7.18  -4.87  -641.422774    2      1      
iter:  19  09:56:50  -7.34  -4.93  -641.422901    2      1      
iter:  20  10:00:01  -7.58  -4.92  -641.422833    2      1      

Converged after 20 iterations.

Dipole moment: (-59.224260, -41.743134, 0.035448) |e|*Ang

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

Kinetic:       +241.995946
Potential:     -447.265939
External:        +0.000000
XC:            -448.827512
Entropy (-ST):   -1.261357
Local:          +13.305352
--------------------------
Free energy:   -642.053511
Extrapolated:  -641.422833

Fermi level: -4.82367

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.71144    0.05458
  0   322     -4.69595    0.04845
  0   323     -4.64472    0.03181
  0   324     -4.56508    0.01557

  1   321     -4.92906    0.32957
  1   322     -4.91678    0.31880
  1   323     -4.88514    0.28845
  1   324     -4.85503    0.25679



Forces in eV/Ang:
  0 O    -0.00000    0.00037    0.76042
  1 Mo   -0.00000    0.01073   -3.08253
  2 Mo   -0.00000    0.00121    2.37150
  3 O     2.48038    0.00263   -0.42504
  4 O    -2.48038    0.00263   -0.42504
  5 O     0.00000   -0.01075    2.36128
  6 O    -0.00000    0.00113   -3.05395
  7 Mo    0.00000   -0.20760   -0.12635
  8 Mo   -0.00000    0.03813   -0.28724
  9 O     2.62024    0.00662   -0.21826
 10 O    -2.62024    0.00662   -0.21826
 11 O     0.00000   -0.02345    2.07882
 12 O    -0.00000    0.02149   -0.07972
 13 Mo   -0.00000    0.11829    0.24721
 14 Mo   -0.00000    0.02581    0.03419
 15 O     0.01548    0.01495   -0.02991
 16 O    -0.01548    0.01495   -0.02991
 17 O     0.00000   -0.40336   -1.46779
 18 O     0.00000   -0.03551    0.00073
 19 Mo    0.00000   -0.15897   -0.07200
 20 Mo   -0.00000    0.15644    1.58923
 21 O     0.30236   -0.52224   -0.44479
 22 O    -0.30236   -0.52224   -0.44479
 23 O     0.00000   -0.00881    0.30328
 24 O     0.00000   -0.00190    0.76770
 25 Mo    0.00000   -0.01325   -3.09472
 26 Mo   -0.00000    0.00259    2.34842
 27 O     2.48223   -0.00222   -0.42707
 28 O    -2.48223   -0.00222   -0.42707
 29 O    -0.00000    0.01625    2.34854
 30 O     0.00000   -0.02460   -2.99762
 31 Mo   -0.00000    0.23806   -0.06830
 32 Mo    0.00000   -0.03371   -0.34159
 33 O     2.62801   -0.01254   -0.24205
 34 O    -2.62801   -0.01254   -0.24205
 35 O    -0.00000    0.06521    2.25567
 36 O     0.00000   -0.03856   -0.02112
 37 Mo   -0.00000    0.09159    0.06345
 38 Mo    0.00000   -0.01205   -0.07161
 39 O    -0.01277   -0.01036   -0.01108
 40 O     0.01277   -0.01036   -0.01108
 41 O    -0.00000    0.10998    0.42498
 42 O     0.00000   -0.01802    0.06000
 43 Mo   -0.00000    0.16331   -0.23359
 44 Mo   -0.00000    0.12617   -2.09116
 45 O    -0.04280    0.42911    0.30938
 46 O     0.04280    0.42911    0.30938
 47 O     0.00000   -0.39291    0.45031
 48 O     0.00000   -0.00077    0.76686
 49 Mo   -0.00000    0.00790   -3.08012
 50 Mo    0.00000   -0.00347    2.34271
 51 O     2.46653   -0.00094   -0.42899
 52 O    -2.46653   -0.00094   -0.42899
 53 O     0.00000   -0.01199    2.35039
 54 O    -0.00000    0.02191   -2.99580
 55 Mo    0.00000   -0.02056    0.14111
 56 Mo   -0.00000    0.00262   -0.34515
 57 O     2.61365    0.00691   -0.24810
 58 O    -2.61365    0.00691   -0.24810
 59 O     0.00000   -0.07935    2.38898
 60 O     0.00000   -0.01018   -0.08851
 61 Mo    0.00000   -0.10982    0.20421
 62 Mo    0.00000   -0.01536    0.00810
 63 O    -0.05287    0.00822    0.00912
 64 O     0.05287    0.00822    0.00912
 65 O     0.00000   -0.05200   -0.02497
 66 O     0.00000   -0.03303   -0.00966
 67 Mo   -0.00000    0.21158   -0.68882
 68 Mo   -0.00000    0.21725   -0.23142
 69 O     0.07250   -0.14697    0.40651
 70 O    -0.07250   -0.14697    0.40651
 71 O    -0.00000    0.24699    0.35462
 72 O     0.00000   -0.51490    0.31089
 73 N    -0.00000    1.02155    0.73281
 74 O    -0.00000    0.53506    0.52186
 75 N     0.00000   -0.68271    0.13931

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.209965   24.243079    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.367905   26.206514    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.230682   24.783585    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.324092   25.602053    ( 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  10:15:59  -2.10   +inf  -641.500062    4      1      
iter:   2  10:19:10  -2.60  -2.89  -641.999950    3      1      
iter:   3  10:22:20  -2.97  -2.28  -641.487680    3      1      
iter:   4  10:25:31  -3.30  -3.10  -641.489462    3      1      
iter:   5  10:28:41  -3.49  -3.39  -641.485858    3      1      
iter:   6  10:31:51  -3.59  -3.58  -641.483192    3      1      
iter:   7  10:35:02  -3.88  -3.76  -641.485984    3      1      
iter:   8  10:38:13  -4.21  -3.51  -641.481045    2      1      
iter:   9  10:41:23  -4.55  -3.45  -641.482220    3      1      
iter:  10  10:44:35  -4.79  -3.82  -641.483047    2      1      
iter:  11  10:47:48  -5.22  -3.80  -641.482382    3      1      
iter:  12  10:50:59  -5.47  -4.04  -641.481491    2      1      
iter:  13  10:54:10  -5.55  -3.89  -641.483639    3      1      
iter:  14  10:57:22  -5.72  -3.95  -641.481945    2      1      
iter:  15  11:00:33  -5.93  -4.20  -641.482192    2      1      
iter:  16  11:03:44  -6.36  -4.41  -641.482480    2      1      
iter:  17  11:06:55  -6.63  -4.68  -641.482218    2      1      
iter:  18  11:10:06  -6.65  -4.64  -641.482437    2      1      
iter:  19  11:13:18  -7.14  -5.08  -641.482354    2      1      
iter:  20  11:16:30  -7.51  -4.98  -641.482409    2      1      

Converged after 20 iterations.

Dipole moment: (-59.224219, -41.747985, 0.055440) |e|*Ang

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

Kinetic:       +242.513920
Potential:     -447.709508
External:        +0.000000
XC:            -448.960864
Entropy (-ST):   -1.261824
Local:          +13.304955
--------------------------
Free energy:   -642.113321
Extrapolated:  -641.482409

Fermi level: -4.80431

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.69119    0.05421
  0   322     -4.67669    0.04849
  0   323     -4.62517    0.03176
  0   324     -4.54574    0.01557

  1   321     -4.90956    0.32944
  1   322     -4.89734    0.31873
  1   323     -4.86547    0.28813
  1   324     -4.83576    0.25688



Forces in eV/Ang:
  0 O    -0.00000    0.00025    0.75983
  1 Mo   -0.00000    0.01073   -3.08154
  2 Mo   -0.00000    0.00123    2.37191
  3 O     2.48067    0.00267   -0.42488
  4 O    -2.48067    0.00267   -0.42488
  5 O     0.00000   -0.01090    2.36079
  6 O    -0.00000    0.00106   -3.05375
  7 Mo    0.00000   -0.20750   -0.12659
  8 Mo   -0.00000    0.03728   -0.28436
  9 O     2.62037    0.00628   -0.21843
 10 O    -2.62037    0.00628   -0.21843
 11 O     0.00000   -0.02327    2.07900
 12 O    -0.00000    0.02041   -0.08383
 13 Mo   -0.00000    0.13090    0.25877
 14 Mo   -0.00000    0.02574    0.03376
 15 O     0.01563    0.01493   -0.03102
 16 O    -0.01563    0.01493   -0.03102
 17 O     0.00000   -0.43078   -1.48811
 18 O     0.00000   -0.03641   -0.00021
 19 Mo    0.00000   -0.16160   -0.07723
 20 Mo   -0.00000    0.17161    1.62017
 21 O     0.32231   -0.53987   -0.46293
 22 O    -0.32231   -0.53987   -0.46293
 23 O     0.00000   -0.00699    0.31102
 24 O     0.00000   -0.00189    0.76680
 25 Mo    0.00000   -0.01271   -3.09324
 26 Mo   -0.00000    0.00258    2.34858
 27 O     2.48249   -0.00221   -0.42692
 28 O    -2.48249   -0.00221   -0.42692
 29 O    -0.00000    0.01629    2.34829
 30 O     0.00000   -0.02464   -2.99699
 31 Mo   -0.00000    0.23811   -0.06805
 32 Mo    0.00000   -0.03361   -0.34039
 33 O     2.62783   -0.01243   -0.24213
 34 O    -2.62783   -0.01243   -0.24213
 35 O    -0.00000    0.06517    2.25512
 36 O     0.00000   -0.03987   -0.02378
 37 Mo   -0.00000    0.09872    0.06125
 38 Mo    0.00000   -0.01201   -0.07315
 39 O    -0.01316   -0.01054   -0.01135
 40 O     0.01316   -0.01054   -0.01135
 41 O    -0.00000    0.09398    0.44408
 42 O     0.00000   -0.01854    0.06147
 43 Mo   -0.00000    0.16270   -0.24096
 44 Mo   -0.00000    0.19038   -2.10403
 45 O    -0.04750    0.42896    0.32290
 46 O     0.04750    0.42896    0.32290
 47 O     0.00000   -0.39936    0.45987
 48 O     0.00000   -0.00062    0.76632
 49 Mo   -0.00000    0.00726   -3.07870
 50 Mo    0.00000   -0.00353    2.34310
 51 O     2.46680   -0.00096   -0.42884
 52 O    -2.46680   -0.00096   -0.42884
 53 O     0.00000   -0.01185    2.35010
 54 O    -0.00000    0.02188   -2.99561
 55 Mo    0.00000   -0.02060    0.14094
 56 Mo   -0.00000    0.00321   -0.34311
 57 O     2.61350    0.00688   -0.24815
 58 O    -2.61350    0.00688   -0.24815
 59 O     0.00000   -0.07942    2.38881
 60 O     0.00000   -0.01314   -0.09280
 61 Mo    0.00000   -0.11337    0.20853
 62 Mo    0.00000   -0.01573    0.00903
 63 O    -0.05273    0.00858    0.00876
 64 O     0.05273    0.00858    0.00876
 65 O     0.00000   -0.05755   -0.02822
 66 O     0.00000   -0.03503   -0.01016
 67 Mo   -0.00000    0.21626   -0.70282
 68 Mo   -0.00000    0.23267   -0.23824
 69 O     0.07494   -0.15075    0.41492
 70 O    -0.07494   -0.15075    0.41492
 71 O    -0.00000    0.24918    0.35928
 72 O     0.00000   -0.47101    0.34071
 73 N    -0.00000    0.58849    0.83741
 74 O    -0.00000    0.33747    0.49957
 75 N     0.00000   -0.23575    0.07520

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.196892   24.241324    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.378847   26.235091    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.233208   24.797288    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.312388   25.593261    ( 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  11:29:31  -2.22   +inf  -641.531875    3      1      
iter:   2  11:32:42  -2.83  -3.21  -641.588029    3      1      
iter:   3  11:35:53  -3.17  -2.61  -641.531164    3      1      
iter:   4  11:39:03  -3.32  -3.30  -641.523649    3      1      
iter:   5  11:42:13  -3.59  -3.49  -641.523338    3      1      
iter:   6  11:45:23  -4.01  -3.49  -641.524330    3      1      
iter:   7  11:48:33  -4.42  -3.70  -641.523179    3      1      
iter:   8  11:51:45  -4.46  -3.98  -641.524368    3      1      
iter:   9  11:54:56  -4.87  -3.82  -641.520779    2      1      
iter:  10  11:58:06  -5.06  -3.53  -641.522911    2      1      
iter:  11  12:01:17  -5.54  -4.33  -641.523185    2      1      
iter:  12  12:04:28  -5.75  -4.22  -641.522123    2      1      
iter:  13  12:07:38  -5.99  -4.19  -641.522739    2      1      
iter:  14  12:10:50  -6.25  -4.40  -641.522594    2      1      
iter:  15  12:14:02  -6.53  -4.68  -641.522463    2      1      
iter:  16  12:17:11  -6.66  -4.61  -641.522653    2      1      
iter:  17  12:20:21  -7.17  -5.01  -641.522616    2      1      
iter:  18  12:23:31  -7.35  -4.99  -641.522656    2      1      
iter:  19  12:26:41  -7.55  -5.31  -641.522659    2      1      

Converged after 19 iterations.

Dipole moment: (-59.224241, -41.749930, 0.057939) |e|*Ang

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

Kinetic:       +242.273317
Potential:     -447.540691
External:        +0.000000
XC:            -448.930761
Entropy (-ST):   -1.262131
Local:          +13.306541
--------------------------
Free energy:   -642.153724
Extrapolated:  -641.522659

Fermi level: -4.80219

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.68838    0.05393
  0   322     -4.67439    0.04842
  0   323     -4.62289    0.03171
  0   324     -4.54380    0.01560

  1   321     -4.90740    0.32941
  1   322     -4.89523    0.31874
  1   323     -4.86323    0.28801
  1   324     -4.83360    0.25684



Forces in eV/Ang:
  0 O    -0.00000    0.00020    0.75989
  1 Mo   -0.00000    0.01068   -3.08222
  2 Mo   -0.00000    0.00125    2.37087
  3 O     2.48062    0.00268   -0.42519
  4 O    -2.48062    0.00268   -0.42519
  5 O     0.00000   -0.01099    2.36014
  6 O    -0.00000    0.00100   -3.05422
  7 Mo    0.00000   -0.20752   -0.12679
  8 Mo   -0.00000    0.03665   -0.28286
  9 O     2.62041    0.00598   -0.21855
 10 O    -2.62041    0.00598   -0.21855
 11 O     0.00000   -0.02309    2.07929
 12 O    -0.00000    0.01980   -0.08631
 13 Mo   -0.00000    0.13960    0.26772
 14 Mo   -0.00000    0.02572    0.03473
 15 O     0.01595    0.01484   -0.03128
 16 O    -0.01595    0.01484   -0.03128
 17 O     0.00000   -0.45161   -1.49513
 18 O     0.00000   -0.03702   -0.00027
 19 Mo    0.00000   -0.16217   -0.07992
 20 Mo   -0.00000    0.17661    1.67299
 21 O     0.33928   -0.55392   -0.47879
 22 O    -0.33928   -0.55392   -0.47879
 23 O     0.00000   -0.00617    0.31111
 24 O     0.00000   -0.00188    0.76658
 25 Mo    0.00000   -0.01224   -3.09361
 26 Mo   -0.00000    0.00257    2.34736
 27 O     2.48240   -0.00217   -0.42723
 28 O    -2.48240   -0.00217   -0.42723
 29 O    -0.00000    0.01631    2.34779
 30 O     0.00000   -0.02464   -2.99720
 31 Mo   -0.00000    0.23824   -0.06782
 32 Mo    0.00000   -0.03347   -0.34005
 33 O     2.62776   -0.01235   -0.24221
 34 O    -2.62776   -0.01235   -0.24221
 35 O    -0.00000    0.06516    2.25535
 36 O     0.00000   -0.04105   -0.02517
 37 Mo   -0.00000    0.10397    0.06020
 38 Mo    0.00000   -0.01195   -0.07348
 39 O    -0.01312   -0.01063   -0.01087
 40 O     0.01312   -0.01063   -0.01087
 41 O    -0.00000    0.08114    0.45990
 42 O     0.00000   -0.01926    0.06258
 43 Mo   -0.00000    0.16014   -0.24466
 44 Mo   -0.00000    0.24549   -2.11084
 45 O    -0.05240    0.42791    0.33362
 46 O     0.05240    0.42791    0.33362
 47 O     0.00000   -0.40291    0.46362
 48 O     0.00000   -0.00054    0.76638
 49 Mo   -0.00000    0.00676   -3.07909
 50 Mo    0.00000   -0.00360    2.34207
 51 O     2.46672   -0.00099   -0.42915
 52 O    -2.46672   -0.00099   -0.42915
 53 O     0.00000   -0.01173    2.34965
 54 O    -0.00000    0.02184   -2.99614
 55 Mo    0.00000   -0.02063    0.14097
 56 Mo   -0.00000    0.00356   -0.34228
 57 O     2.61343    0.00690   -0.24819
 58 O    -2.61343    0.00690   -0.24819
 59 O     0.00000   -0.07953    2.38930
 60 O     0.00000   -0.01553   -0.09530
 61 Mo    0.00000   -0.11553    0.21243
 62 Mo    0.00000   -0.01619    0.01047
 63 O    -0.05259    0.00892    0.00897
 64 O     0.05259    0.00892    0.00897
 65 O     0.00000   -0.06239   -0.03001
 66 O     0.00000   -0.03666   -0.01086
 67 Mo   -0.00000    0.21964   -0.71047
 68 Mo   -0.00000    0.24687   -0.24156
 69 O     0.07576   -0.15368    0.42040
 70 O    -0.07576   -0.15368    0.42040
 71 O    -0.00000    0.25021    0.35972
 72 O     0.00000   -0.42550    0.31381
 73 N    -0.00000    0.86164    0.47872
 74 O    -0.00000    0.31109    0.29770
 75 N     0.00000   -0.47957    0.52982

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.184412   24.240560    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.392176   26.260188    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.236528   24.809923    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.300091   25.587925    ( 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  12:45:56  -2.32   +inf  -641.551704    3      1      
iter:   2  12:49:07  -2.92  -3.48  -641.578680    3      1      
iter:   3  12:52:19  -3.28  -3.01  -641.555904    3      1      
iter:   4  12:55:28  -3.58  -3.70  -641.556481    2      1      
iter:   5  12:58:38  -3.83  -3.74  -641.556930    3      1      
iter:   6  13:01:49  -3.96  -3.57  -641.557285    3      1      
iter:   7  13:04:59  -4.23  -3.70  -641.555863    3      1      
