
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  19.8.1
 |___|_|             

User:   hao@node042.cluster
Date:   Sat Oct 30 18:34:10 2021
Arch:   x86_64
Pid:    85420
Python: 3.6.12
gpaw:   /software/kemi/gpaw/19.8.1/gpaw
_gpaw:  /software/kemi/gpaw/19.8.1/bin/gpaw-python
ase:    /software/kemi/ase/3.19.0/ase (version 3.19.0)
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)
libxc:  4.2.3
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
  compensation charges: gauss, rc=0.21, lmax=2
  cutoffs: 1.17(filt), 0.83(core),
  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
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.16(filt), 1.42(core),
  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
  compensation charges: gauss, rc=0.18, lmax=2
  cutoffs: 1.11(filt), 0.96(core),
  valence states:
                energy  radius
    2s(2.00)   -18.658   0.603
    2p(3.00)    -7.050   0.529
    *s           8.553   0.603
    *p          20.161   0.529
    *d           0.000   0.577

  Using partial waves for N as LCAO basis

Reference energy: -2746472.961551

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 2

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 145.07 MiB
  Calculator: 1182.99 MiB
    Density: 82.61 MiB
      Arrays: 17.70 MiB
      Localized functions: 58.17 MiB
      Mixer: 6.74 MiB
    Hamiltonian: 15.35 MiB
      Arrays: 11.57 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.78 MiB
    Wavefunctions: 1085.03 MiB
      Arrays psit_nG: 522.89 MiB
      Eigensolver: 552.61 MiB
      Projections: 1.62 MiB
      Projectors: 7.91 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.832308   26.862641    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.119147   27.687202    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.134085   25.044143    ( 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  18:37:09  +0.97   +inf  -765.808552    2      1      
iter:   2  18:39:20  +0.15  -0.93  -723.838537    35     1      
iter:   3  18:41:32  +0.70  -0.98  -1190.700792    37     1      
iter:   4  18:43:43  +0.08  -0.73  -646.654064    3      1      
iter:   5  18:45:55  -0.01  -1.22  -633.286346    35     1      
iter:   6  18:48:07  -0.40  -1.36  -633.853645    35     1      
iter:   7  18:50:15  -0.73  -1.34  -630.494751    35     1      
iter:   8  18:52:27  -0.67  -1.41  -629.611481    35     1      
iter:   9  18:54:39  -0.68  -1.47  -640.526036    3      1      
iter:  10  18:56:49  -0.77  -1.43  -628.642100    36     1      
iter:  11  18:58:59  -1.20  -1.75  -627.202108    4      1      
iter:  12  19:01:12  -1.40  -1.95  -627.239029    4      1      
iter:  13  19:03:24  -1.65  -2.04  -627.385948    4      1      
iter:  14  19:05:32  -2.16  -2.05  -627.184641    4      1      
iter:  15  19:07:43  -1.95  -2.15  -628.527484    3      1      
iter:  16  19:09:55  -2.21  -1.98  -627.713339    3      1      
iter:  17  19:12:05  -2.59  -2.08  -627.135308    3      1      
iter:  18  19:14:16  -2.71  -2.37  -627.185398    3      1      
iter:  19  19:16:26  -3.03  -2.33  -627.123145    3      1      
iter:  20  19:18:37  -3.07  -2.42  -627.019759    3      1      
iter:  21  19:20:48  -3.10  -2.69  -627.001159    3      1      
iter:  22  19:22:59  -3.40  -2.84  -627.002364    3      1      
iter:  23  19:25:10  -3.74  -2.90  -626.999646    3      1      
iter:  24  19:27:20  -3.90  -2.91  -627.005988    3      1      
iter:  25  19:29:31  -3.95  -3.04  -627.003527    3      1      
iter:  26  19:31:42  -4.25  -3.13  -627.003698    3      1      
iter:  27  19:33:53  -4.53  -3.41  -627.003428    3      1      
iter:  28  19:36:03  -4.65  -3.48  -627.002198    3      1      
iter:  29  19:38:13  -4.85  -3.65  -627.003149    2      1      
iter:  30  19:40:24  -5.03  -3.68  -627.002067    2      1      
iter:  31  19:42:34  -5.19  -3.76  -627.002507    2      1      
iter:  32  19:44:45  -5.44  -3.85  -627.002119    2      1      
iter:  33  19:46:55  -5.62  -3.83  -627.002208    2      1      
iter:  34  19:49:06  -5.77  -3.98  -627.002323    2      1      
iter:  35  19:51:17  -5.94  -4.04  -627.002238    2      1      
iter:  36  19:53:27  -6.06  -4.15  -627.002687    2      1      
iter:  37  19:55:38  -6.22  -4.20  -627.002537    2      1      
iter:  38  19:57:48  -6.23  -4.33  -627.002767    2      1      
iter:  39  19:59:58  -6.30  -4.25  -627.002584    2      1      
iter:  40  20:02:08  -6.53  -4.50  -627.002599    2      1      
iter:  41  20:04:18  -6.70  -4.51  -627.002556    2      1      
iter:  42  20:06:28  -6.79  -4.61  -627.002358    2      1      
iter:  43  20:08:38  -7.03  -4.64  -627.002452    2      1      
iter:  44  20:10:48  -7.08  -4.80  -627.002401    2      1      
iter:  45  20:12:59  -7.29  -4.82  -627.002494    2      1      
iter:  46  20:15:10  -7.46  -4.93  -627.002468    2      1      

Converged after 46 iterations.

Dipole moment: (-59.242102, -42.743703, -0.583896) |e|*Ang

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

Kinetic:       +268.118572
Potential:     -462.732904
External:        +0.000000
XC:            -444.801601
Entropy (-ST):   -1.259087
Local:          +13.043009
--------------------------
Free energy:   -627.632011
Extrapolated:  -627.002468

Fermi level: -5.41940

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.28978    0.04774
  0   319     -5.24799    0.03392
  0   320     -5.22484    0.02779
  0   321     -5.21038    0.02446

  1   318     -5.53610    0.33894
  1   319     -5.51526    0.32127
  1   320     -5.49648    0.30386
  1   321     -5.43580    0.24041



Forces in eV/Ang:
  0 O    -0.00000    0.00633    0.77979
  1 Mo    0.00000   -0.02226   -3.07890
  2 Mo    0.00000   -0.00317    2.34739
  3 O     2.46963    0.00097   -0.41006
  4 O    -2.46963    0.00097   -0.41006
  5 O     0.00000   -0.01873    2.31809
  6 O     0.00000    0.00148   -3.03742
  7 Mo    0.00000   -0.18075   -0.17273
  8 Mo   -0.00000    0.05564   -0.16516
  9 O     2.62376    0.01907   -0.23613
 10 O    -2.62376    0.01907   -0.23613
 11 O     0.00000   -0.03421    2.20568
 12 O    -0.00000    0.02402    0.00869
 13 Mo    0.00000   -0.16844   -0.01020
 14 Mo   -0.00000    0.00982   -0.02149
 15 O    -0.01893    0.01416    0.03621
 16 O     0.01893    0.01416    0.03621
 17 O     0.00000   -0.08039    0.60970
 18 O     0.00000   -0.01187   -0.03973
 19 Mo    0.00000   -0.00183    0.14019
 20 Mo   -0.00000    0.12913   -1.38099
 21 O    -0.13047    0.16566    0.19651
 22 O     0.13047    0.16566    0.19651
 23 O     0.00000   -0.01690   -0.12891
 24 O     0.00000   -0.00297    0.77186
 25 Mo    0.00000   -0.00048   -3.11293
 26 Mo    0.00000   -0.00175    2.35720
 27 O     2.47383   -0.00072   -0.41108
 28 O    -2.47383   -0.00072   -0.41108
 29 O    -0.00000    0.00666    2.30139
 30 O     0.00000   -0.01741   -3.01659
 31 Mo   -0.00000    0.26065   -0.09176
 32 Mo    0.00000   -0.01399    0.00661
 33 O     2.61302   -0.03063   -0.25396
 34 O    -2.61302   -0.03063   -0.25396
 35 O    -0.00000    0.03156    2.21619
 36 O     0.00000   -0.04235    0.05789
 37 Mo   -0.00000    0.11786   -0.06999
 38 Mo    0.00000    0.00208   -0.02233
 39 O    -0.00616   -0.00955    0.03985
 40 O     0.00616   -0.00955    0.03985
 41 O    -0.00000    0.05879   -0.03637
 42 O     0.00000   -0.02183   -0.02649
 43 Mo   -0.00000    0.03957    0.07953
 44 Mo    0.00000   -0.28080    5.38059
 45 O    -0.32894    0.02109    0.25672
 46 O     0.32894    0.02109    0.25672
 47 O    -0.00000    0.01743   -0.11103
 48 O     0.00000   -0.00200    0.76599
 49 Mo   -0.00000    0.01500   -3.09784
 50 Mo   -0.00000    0.00420    2.33958
 51 O     2.46848    0.00019   -0.41263
 52 O    -2.46848    0.00019   -0.41263
 53 O    -0.00000    0.01918    2.31077
 54 O    -0.00000    0.00685   -3.01270
 55 Mo    0.00000   -0.03219    0.13041
 56 Mo    0.00000   -0.01773   -0.04023
 57 O     2.60305    0.02421   -0.26484
 58 O    -2.60305    0.02421   -0.26484
 59 O     0.00000   -0.07388    2.43140
 60 O     0.00000    0.00012    0.01011
 61 Mo   -0.00000    0.02046   -0.01405
 62 Mo    0.00000   -0.00218   -0.01856
 63 O     0.00118    0.00336    0.00892
 64 O    -0.00118    0.00336    0.00892
 65 O    -0.00000    0.06823   -0.09082
 66 O     0.00000    0.00325    0.01480
 67 Mo    0.00000   -0.12262    0.12923
 68 Mo   -0.00000    0.00880    0.26071
 69 O    -0.13633   -0.19928    0.14200
 70 O     0.13633   -0.19928    0.14200
 71 O    -0.00000    0.02791   -0.08042
 72 N     0.00000  -27.85263  -69.69491
 73 N    -0.00000   26.60870   74.42411
 74 O    -0.00000    1.43155  -10.73269

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.820559   26.841376    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.130415   27.714997    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.134432   25.038554    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:29:56  -1.55   +inf  -635.844919    37     1      
iter:   2  20:32:06  -1.04  -1.75  -726.917998    38     1      
iter:   3  20:34:16  -1.57  -1.08  -634.157115    36     1      
iter:   4  20:36:27  -1.83  -1.95  -631.293777    36     1      
iter:   5  20:38:37  -2.36  -2.22  -630.932602    3      1      
iter:   6  20:40:47  -2.59  -2.40  -630.854771    4      1      
iter:   7  20:42:58  -2.56  -2.43  -630.621118    4      1      
iter:   8  20:45:08  -2.69  -2.73  -630.537743    4      1      
iter:   9  20:47:15  -2.96  -2.72  -630.497484    3      1      
iter:  10  20:49:25  -3.06  -2.99  -630.466842    4      1      
iter:  11  20:51:36  -2.72  -2.88  -630.420263    4      1      
iter:  12  20:53:47  -2.77  -3.15  -630.416518    3      1      
iter:  13  20:55:57  -3.01  -2.84  -630.405230    3      1      
iter:  14  20:58:09  -3.20  -3.19  -630.401549    3      1      
iter:  15  21:00:19  -3.42  -3.39  -630.400307    3      1      
iter:  16  21:02:30  -3.46  -3.24  -630.400243    3      1      
iter:  17  21:04:40  -3.76  -3.41  -630.398379    3      1      
iter:  18  21:06:51  -3.85  -3.62  -630.397272    3      1      
iter:  19  21:09:01  -3.83  -3.65  -630.395565    3      1      
iter:  20  21:11:11  -3.97  -3.66  -630.397193    3      1      
iter:  21  21:13:22  -4.23  -3.78  -630.395373    3      1      
iter:  22  21:15:32  -4.46  -3.74  -630.396420    2      1      
iter:  23  21:17:43  -4.87  -4.03  -630.396199    2      1      
iter:  24  21:19:52  -5.05  -4.27  -630.396055    2      1      
iter:  25  21:22:02  -5.32  -4.35  -630.396115    2      1      
iter:  26  21:24:12  -5.58  -4.39  -630.396063    3      1      
iter:  27  21:26:23  -5.82  -4.51  -630.396218    2      1      
iter:  28  21:28:33  -5.99  -4.49  -630.395789    2      1      
iter:  29  21:30:39  -6.13  -4.19  -630.396299    2      1      
iter:  30  21:32:50  -6.37  -4.51  -630.396201    2      1      
iter:  31  21:35:00  -6.41  -4.83  -630.396225    2      1      
iter:  32  21:37:10  -6.48  -4.82  -630.396187    2      1      
iter:  33  21:39:21  -6.66  -5.11  -630.396153    2      1      
iter:  34  21:41:31  -6.84  -5.25  -630.396188    2      1      
iter:  35  21:43:42  -7.01  -5.14  -630.396113    2      1      
iter:  36  21:45:52  -7.37  -5.16  -630.396142    2      1      
iter:  37  21:48:01  -7.59  -5.41  -630.396132    2      1      

Converged after 37 iterations.

Dipole moment: (-59.242392, -42.742145, -0.614645) |e|*Ang

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

Kinetic:       +247.104289
Potential:     -447.955209
External:        +0.000000
XC:            -441.950292
Entropy (-ST):   -1.259050
Local:          +13.034605
--------------------------
Free energy:   -631.025657
Extrapolated:  -630.396132

Fermi level: -5.44883

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.31934    0.04778
  0   319     -5.27764    0.03398
  0   320     -5.25428    0.02779
  0   321     -5.23990    0.02447

  1   318     -5.56550    0.33891
  1   319     -5.54473    0.32129
  1   320     -5.52568    0.30364
  1   321     -5.46531    0.24048



Forces in eV/Ang:
  0 O    -0.00000    0.00634    0.78145
  1 Mo    0.00000   -0.02221   -3.07940
  2 Mo    0.00000   -0.00316    2.34868
  3 O     2.46972    0.00097   -0.40993
  4 O    -2.46972    0.00097   -0.40993
  5 O     0.00000   -0.01868    2.31820
  6 O     0.00000    0.00149   -3.03749
  7 Mo    0.00000   -0.18076   -0.17265
  8 Mo   -0.00000    0.05565   -0.16536
  9 O     2.62381    0.01908   -0.23593
 10 O    -2.62381    0.01908   -0.23593
 11 O     0.00000   -0.03425    2.20515
 12 O    -0.00000    0.02439    0.00887
 13 Mo    0.00000   -0.16866   -0.00998
 14 Mo   -0.00000    0.00979   -0.02163
 15 O    -0.01940    0.01405    0.03604
 16 O     0.01940    0.01405    0.03604
 17 O     0.00000   -0.07981    0.60891
 18 O     0.00000   -0.01166   -0.03933
 19 Mo    0.00000   -0.00092    0.14372
 20 Mo   -0.00000    0.12508   -1.38143
 21 O    -0.13122    0.16537    0.19587
 22 O     0.13122    0.16537    0.19587
 23 O     0.00000   -0.01691   -0.13418
 24 O     0.00000   -0.00297    0.77358
 25 Mo    0.00000   -0.00059   -3.11343
 26 Mo    0.00000   -0.00174    2.35853
 27 O     2.47393   -0.00072   -0.41095
 28 O    -2.47393   -0.00072   -0.41095
 29 O    -0.00000    0.00667    2.30146
 30 O     0.00000   -0.01746   -3.01669
 31 Mo   -0.00000    0.26067   -0.09167
 32 Mo    0.00000   -0.01400    0.00666
 33 O     2.61308   -0.03061   -0.25378
 34 O    -2.61308   -0.03061   -0.25378
 35 O    -0.00000    0.03152    2.21612
 36 O     0.00000   -0.04234    0.05783
 37 Mo   -0.00000    0.11589   -0.07037
 38 Mo    0.00000    0.00223   -0.02246
 39 O    -0.00660   -0.00946    0.03964
 40 O     0.00660   -0.00946    0.03964
 41 O    -0.00000    0.06244   -0.02793
 42 O     0.00000   -0.02155   -0.02727
 43 Mo   -0.00000    0.03874    0.08308
 44 Mo    0.00000   -0.29135    5.32865
 45 O    -0.32916    0.01984    0.25675
 46 O     0.32916    0.01984    0.25675
 47 O    -0.00000    0.01871   -0.11368
 48 O     0.00000   -0.00200    0.76769
 49 Mo   -0.00000    0.01506   -3.09837
 50 Mo   -0.00000    0.00420    2.34088
 51 O     2.46858    0.00018   -0.41250
 52 O    -2.46858    0.00018   -0.41250
 53 O    -0.00000    0.01914    2.31083
 54 O    -0.00000    0.00688   -3.01277
 55 Mo    0.00000   -0.03218    0.13053
 56 Mo    0.00000   -0.01779   -0.04025
 57 O     2.60311    0.02422   -0.26466
 58 O    -2.60311    0.02422   -0.26466
 59 O     0.00000   -0.07386    2.43131
 60 O     0.00000    0.00022    0.01003
 61 Mo   -0.00000    0.02090   -0.01442
 62 Mo    0.00000   -0.00206   -0.01883
 63 O     0.00068    0.00339    0.00862
 64 O    -0.00068    0.00339    0.00862
 65 O    -0.00000    0.06848   -0.09083
 66 O     0.00000    0.00307    0.01483
 67 Mo    0.00000   -0.12023    0.13548
 68 Mo   -0.00000    0.01114    0.26062
 69 O    -0.13522   -0.19803    0.14133
 70 O     0.13522   -0.19803    0.14133
 71 O    -0.00000    0.02448   -0.08511
 72 N     0.00000  -18.48832  -41.51513
 73 N    -0.00000   17.14281   46.24674
 74 O    -0.00000    1.52703  -10.68494

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.817105   26.801525    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.131170   27.733389    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.138765   25.028493    ( 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  21:55:33  -1.52   +inf  -638.735992    37     1      
iter:   2  21:57:44  -0.97  -1.72  -745.978318    34     1      
iter:   3  21:59:54  -1.54  -1.04  -637.059324    36     1      
iter:   4  22:02:00  -1.77  -1.89  -633.775301    36     1      
iter:   5  22:04:10  -2.27  -2.11  -633.226745    3      1      
iter:   6  22:06:21  -2.51  -2.24  -632.897095    4      1      
iter:   7  22:08:31  -2.46  -2.50  -632.711077    4      1      
iter:   8  22:10:42  -2.68  -2.68  -632.632895    4      1      
iter:   9  22:12:52  -2.87  -2.65  -632.560479    3      1      
iter:  10  22:15:02  -2.90  -2.96  -632.511206    4      1      
iter:  11  22:17:13  -2.52  -2.97  -632.466268    4      1      
iter:  12  22:19:23  -2.75  -3.09  -632.469821    3      1      
iter:  13  22:21:34  -2.89  -2.80  -632.455747    3      1      
iter:  14  22:23:44  -3.20  -3.20  -632.452206    3      1      
iter:  15  22:25:54  -3.05  -3.37  -632.449568    3      1      
iter:  16  22:28:05  -3.46  -3.39  -632.451361    3      1      
iter:  17  22:30:16  -3.26  -3.15  -632.451086    3      1      
iter:  18  22:32:27  -3.52  -3.33  -632.446524    3      1      
iter:  19  22:34:38  -3.69  -3.49  -632.447741    3      1      
iter:  20  22:36:48  -4.02  -3.72  -632.446745    3      1      
iter:  21  22:38:58  -4.26  -4.03  -632.446568    3      1      
iter:  22  22:41:09  -4.47  -4.14  -632.446907    2      1      
iter:  23  22:43:20  -4.66  -4.24  -632.446121    2      1      
iter:  24  22:45:30  -4.87  -3.85  -632.446984    2      1      
iter:  25  22:47:41  -5.07  -4.25  -632.446971    2      1      
iter:  26  22:49:51  -5.35  -4.37  -632.446928    3      1      
iter:  27  22:52:01  -5.52  -4.29  -632.446760    2      1      
iter:  28  22:54:11  -5.76  -4.43  -632.446811    2      1      
iter:  29  22:56:20  -5.90  -4.65  -632.446759    2      1      
iter:  30  22:58:24  -6.11  -4.64  -632.447140    2      1      
iter:  31  23:00:33  -6.31  -4.44  -632.446911    2      1      
iter:  32  23:02:40  -6.61  -4.94  -632.446838    2      1      
iter:  33  23:04:48  -6.71  -4.92  -632.446898    2      1      
iter:  34  23:06:56  -7.19  -5.08  -632.446877    2      1      
iter:  35  23:09:04  -7.31  -5.36  -632.446836    2      1      
iter:  36  23:11:12  -7.39  -5.22  -632.446872    2      1      
iter:  37  23:13:21  -7.69  -5.38  -632.446868    2      1      

Converged after 37 iterations.

Dipole moment: (-59.242459, -42.740326, -0.629407) |e|*Ang

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

Kinetic:       +230.247655
Potential:     -435.632806
External:        +0.000000
XC:            -439.463277
Entropy (-ST):   -1.259357
Local:          +13.031238
--------------------------
Free energy:   -633.076547
Extrapolated:  -632.446868

Fermi level: -5.46306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.33349    0.04775
  0   319     -5.29230    0.03411
  0   320     -5.26872    0.02784
  0   321     -5.25410    0.02447

  1   318     -5.57982    0.33899
  1   319     -5.55891    0.32126
  1   320     -5.53979    0.30353
  1   321     -5.47944    0.24039



Forces in eV/Ang:
  0 O    -0.00000    0.00631    0.78176
  1 Mo    0.00000   -0.02201   -3.08011
  2 Mo    0.00000   -0.00314    2.34834
  3 O     2.46947    0.00098   -0.40989
  4 O    -2.46947    0.00098   -0.40989
  5 O     0.00000   -0.01878    2.31807
  6 O     0.00000    0.00149   -3.03775
  7 Mo    0.00000   -0.18072   -0.17271
  8 Mo   -0.00000    0.05567   -0.16567
  9 O     2.62375    0.01923   -0.23593
 10 O    -2.62375    0.01923   -0.23593
 11 O     0.00000   -0.03425    2.20517
 12 O    -0.00000    0.02540    0.00879
 13 Mo    0.00000   -0.16973   -0.00798
 14 Mo   -0.00000    0.00994   -0.02188
 15 O    -0.01946    0.01406    0.03607
 16 O     0.01946    0.01406    0.03607
 17 O     0.00000   -0.07694    0.60673
 18 O     0.00000   -0.01158   -0.03922
 19 Mo    0.00000   -0.00168    0.14437
 20 Mo   -0.00000    0.11709   -1.38726
 21 O    -0.13110    0.16548    0.19579
 22 O     0.13110    0.16548    0.19579
 23 O     0.00000   -0.01706   -0.13219
 24 O     0.00000   -0.00293    0.77394
 25 Mo    0.00000   -0.00057   -3.11408
 26 Mo    0.00000   -0.00174    2.35817
 27 O     2.47369   -0.00073   -0.41090
 28 O    -2.47369   -0.00073   -0.41090
 29 O    -0.00000    0.00674    2.30148
 30 O     0.00000   -0.01745   -3.01691
 31 Mo   -0.00000    0.26070   -0.09175
 32 Mo    0.00000   -0.01388    0.00593
 33 O     2.61299   -0.03057   -0.25373
 34 O    -2.61299   -0.03057   -0.25373
 35 O    -0.00000    0.03147    2.21603
 36 O     0.00000   -0.04240    0.05840
 37 Mo   -0.00000    0.11263   -0.06845
 38 Mo    0.00000    0.00212   -0.02279
 39 O    -0.00670   -0.00939    0.03974
 40 O     0.00670   -0.00939    0.03974
 41 O    -0.00000    0.07483   -0.03264
 42 O     0.00000   -0.02137   -0.02719
 43 Mo   -0.00000    0.03887    0.08157
 44 Mo    0.00000   -0.31705    5.18933
 45 O    -0.33052    0.01896    0.25882
 46 O     0.33052    0.01896    0.25882
 47 O    -0.00000    0.01547   -0.10920
 48 O     0.00000   -0.00200    0.76816
 49 Mo   -0.00000    0.01487   -3.09915
 50 Mo   -0.00000    0.00418    2.34058
 51 O     2.46831    0.00018   -0.41246
 52 O    -2.46831    0.00018   -0.41246
 53 O    -0.00000    0.01917    2.31048
 54 O    -0.00000    0.00690   -3.01304
 55 Mo    0.00000   -0.03225    0.13047
 56 Mo    0.00000   -0.01804   -0.03974
 57 O     2.60308    0.02416   -0.26461
 58 O    -2.60308    0.02416   -0.26461
 59 O     0.00000   -0.07389    2.43122
 60 O     0.00000    0.00107    0.00883
 61 Mo   -0.00000    0.01905   -0.01245
 62 Mo    0.00000   -0.00190   -0.01861
 63 O     0.00062    0.00333    0.00876
 64 O    -0.00062    0.00333    0.00876
 65 O    -0.00000    0.06866   -0.09203
 66 O     0.00000    0.00272    0.01465
 67 Mo    0.00000   -0.11585    0.13322
 68 Mo   -0.00000    0.01152    0.25983
 69 O    -0.12847   -0.19527    0.13967
 70 O     0.12847   -0.19527    0.13967
 71 O    -0.00000    0.02398   -0.08441
 72 N     0.00000  -11.04563  -21.09922
 73 N    -0.00000    9.54853   25.98836
 74 O    -0.00000    1.69673  -10.68410

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.822684   26.791288    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.121209   27.723067    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.145144   25.009388    ( 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  23:47:36  -2.59   +inf  -632.670266    4      1      
iter:   2  23:49:46  -2.33  -2.47  -636.331193    4      1      
iter:   3  23:51:57  -2.74  -1.81  -632.508531    3      1      
iter:   4  23:54:07  -3.32  -2.71  -632.494755    3      1      
iter:   5  23:56:18  -3.59  -2.85  -632.458320    3      1      
iter:   6  23:58:28  -3.76  -3.46  -632.454603    3      1      
iter:   7  00:00:37  -4.00  -3.59  -632.456029    3      1      
iter:   8  00:02:45  -4.23  -3.55  -632.453558    3      1      
iter:   9  00:04:55  -4.21  -3.88  -632.454194    3      1      
iter:  10  00:07:06  -4.40  -3.70  -632.452554    2      1      
iter:  11  00:09:16  -4.95  -3.78  -632.452526    3      1      
iter:  12  00:11:26  -5.32  -4.03  -632.452739    2      1      
iter:  13  00:13:36  -5.49  -4.12  -632.452339    3      1      
iter:  14  00:15:47  -5.38  -4.07  -632.453034    2      1      
iter:  15  00:17:57  -5.50  -4.20  -632.452758    2      1      
iter:  16  00:20:08  -5.50  -4.43  -632.453234    2      1      
iter:  17  00:22:20  -6.16  -4.13  -632.452833    2      1      
iter:  18  00:24:30  -6.56  -4.54  -632.452810    2      1      
iter:  19  00:26:41  -6.78  -4.71  -632.452807    2      1      
iter:  20  00:28:53  -6.44  -4.72  -632.452518    2      1      
iter:  21  00:31:03  -6.97  -4.48  -632.452649    2      1      
iter:  22  00:33:14  -7.06  -4.76  -632.452617    2      1      
iter:  23  00:35:25  -7.22  -4.71  -632.452802    2      1      
iter:  24  00:37:35  -7.69  -4.86  -632.452762    2      1      

Converged after 24 iterations.

Dipole moment: (-59.242235, -42.739709, -0.613062) |e|*Ang

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

Kinetic:       +232.000854
Potential:     -437.044434
External:        +0.000000
XC:            -439.811358
Entropy (-ST):   -1.257784
Local:          +13.031069
--------------------------
Free energy:   -633.081654
Extrapolated:  -632.452762

Fermi level: -5.44736

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.31774    0.04773
  0   319     -5.27547    0.03378
  0   320     -5.25297    0.02783
  0   321     -5.23886    0.02457

  1   318     -5.56413    0.33899
  1   319     -5.54322    0.32126
  1   320     -5.52417    0.30360
  1   321     -5.46372    0.24036



Forces in eV/Ang:
  0 O    -0.00000    0.00633    0.78143
  1 Mo    0.00000   -0.02210   -3.08045
  2 Mo    0.00000   -0.00317    2.34805
  3 O     2.46956    0.00099   -0.41027
  4 O    -2.46956    0.00099   -0.41027
  5 O     0.00000   -0.01865    2.31773
  6 O     0.00000    0.00149   -3.03776
  7 Mo    0.00000   -0.18080   -0.17276
  8 Mo   -0.00000    0.05550   -0.16562
  9 O     2.62381    0.01918   -0.23585
 10 O    -2.62381    0.01918   -0.23585
 11 O     0.00000   -0.03412    2.20528
 12 O    -0.00000    0.02472    0.00893
 13 Mo    0.00000   -0.16934   -0.00894
 14 Mo   -0.00000    0.00915   -0.02194
 15 O    -0.01935    0.01422    0.03629
 16 O     0.01935    0.01422    0.03629
 17 O     0.00000   -0.07724    0.60802
 18 O     0.00000   -0.01173   -0.03939
 19 Mo    0.00000   -0.00097    0.13820
 20 Mo   -0.00000    0.11518   -1.39421
 21 O    -0.13006    0.16513    0.19798
 22 O     0.13006    0.16513    0.19798
 23 O     0.00000   -0.01417   -0.12729
 24 O     0.00000   -0.00294    0.77359
 25 Mo    0.00000   -0.00066   -3.11444
 26 Mo    0.00000   -0.00176    2.35789
 27 O     2.47377   -0.00073   -0.41130
 28 O    -2.47377   -0.00073   -0.41130
 29 O    -0.00000    0.00671    2.30087
 30 O     0.00000   -0.01744   -3.01690
 31 Mo   -0.00000    0.26068   -0.09185
 32 Mo    0.00000   -0.01387    0.00686
 33 O     2.61305   -0.03070   -0.25367
 34 O    -2.61305   -0.03070   -0.25367
 35 O    -0.00000    0.03154    2.21627
 36 O     0.00000   -0.04238    0.05693
 37 Mo   -0.00000    0.11454   -0.06992
 38 Mo    0.00000    0.00240   -0.02383
 39 O    -0.00675   -0.00932    0.03977
 40 O     0.00675   -0.00932    0.03977
 41 O    -0.00000    0.07129   -0.02776
 42 O     0.00000   -0.02159   -0.02496
 43 Mo   -0.00000    0.03725    0.08186
 44 Mo    0.00000   -0.28458    5.23360
 45 O    -0.32709    0.01119    0.25206
 46 O     0.32709    0.01119    0.25206
 47 O    -0.00000    0.01207   -0.10285
 48 O     0.00000   -0.00200    0.76776
 49 Mo   -0.00000    0.01499   -3.09944
 50 Mo   -0.00000    0.00420    2.34028
 51 O     2.46839    0.00019   -0.41287
 52 O    -2.46839    0.00019   -0.41287
 53 O    -0.00000    0.01908    2.31023
 54 O    -0.00000    0.00685   -3.01305
 55 Mo    0.00000   -0.03210    0.13047
 56 Mo    0.00000   -0.01776   -0.03997
 57 O     2.60305    0.02424   -0.26456
 58 O    -2.60305    0.02424   -0.26456
 59 O     0.00000   -0.07400    2.43106
 60 O     0.00000    0.00122    0.00937
 61 Mo   -0.00000    0.01818   -0.01350
 62 Mo    0.00000   -0.00158   -0.01871
 63 O     0.00089    0.00319    0.00863
 64 O    -0.00089    0.00319    0.00863
 65 O    -0.00000    0.06912   -0.09093
 66 O     0.00000    0.00274    0.01573
 67 Mo    0.00000   -0.10933    0.12836
 68 Mo   -0.00000    0.00948    0.25261
 69 O    -0.12250   -0.18649    0.12956
 70 O     0.12250   -0.18649    0.12956
 71 O    -0.00000    0.02158   -0.08000
 72 N     0.00000  -11.10559  -22.63999
 73 N    -0.00000    9.60987   27.57652
 74 O    -0.00000    1.62774  -10.71476

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.828061   26.771289    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.108584   27.717525    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.155098   24.975073    ( 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  01:26:33  -2.25   +inf  -633.047572    3      1      
iter:   2  01:28:43  -2.57  -2.66  -634.655172    3      1      
iter:   3  01:30:54  -2.91  -2.00  -632.975903    3      1      
iter:   4  01:33:04  -3.16  -3.12  -632.960802    3      1      
iter:   5  01:35:15  -3.33  -3.09  -632.961999    3      1      
iter:   6  01:37:24  -3.64  -3.20  -632.954631    2      1      
iter:   7  01:39:35  -3.76  -3.59  -632.952833    3      1      
iter:   8  01:41:45  -3.72  -3.68  -632.950299    3      1      
iter:   9  01:43:55  -4.05  -3.43  -632.953738    2      1      
iter:  10  01:46:04  -4.24  -3.49  -632.951221    3      1      
iter:  11  01:48:14  -4.40  -3.85  -632.950766    2      1      
iter:  12  01:50:25  -4.53  -4.00  -632.951369    3      1      
iter:  13  01:52:35  -4.84  -3.78  -632.951240    3      1      
iter:  14  01:54:45  -5.00  -3.97  -632.950375    2      1      
iter:  15  01:56:55  -5.19  -4.16  -632.951196    2      1      
iter:  16  01:59:05  -5.38  -4.13  -632.950680    2      1      
iter:  17  02:01:16  -5.44  -4.51  -632.950689    2      1      
iter:  18  02:03:27  -5.65  -4.61  -632.950629    2      1      
iter:  19  02:05:37  -5.75  -4.56  -632.950711    2      1      
iter:  20  02:07:43  -6.07  -4.47  -632.950621    2      1      
iter:  21  02:09:53  -6.20  -4.91  -632.950762    2      1      
iter:  22  02:12:04  -6.42  -4.69  -632.950565    2      1      
iter:  23  02:14:16  -6.85  -4.76  -632.950623    2      1      
iter:  24  02:16:25  -7.01  -4.98  -632.950648    2      1      
iter:  25  02:18:35  -7.25  -5.04  -632.950634    2      1      
iter:  26  02:20:45  -7.44  -5.17  -632.950668    2      1      

Converged after 26 iterations.

Dipole moment: (-59.241954, -42.737793, -0.598849) |e|*Ang

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

Kinetic:       +230.205786
Potential:     -435.886956
External:        +0.000000
XC:            -439.671287
Entropy (-ST):   -1.255503
Local:          +13.029540
--------------------------
Free energy:   -633.578419
Extrapolated:  -632.950668

Fermi level: -5.43357

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.30407    0.04778
  0   319     -5.25982    0.03325
  0   320     -5.23898    0.02778
  0   321     -5.22609    0.02479

  1   318     -5.55032    0.33897
  1   319     -5.52952    0.32134
  1   320     -5.51035    0.30357
  1   321     -5.45006    0.24049



Forces in eV/Ang:
  0 O    -0.00000    0.00639    0.78121
  1 Mo    0.00000   -0.02226   -3.07974
  2 Mo    0.00000   -0.00317    2.34826
  3 O     2.46998    0.00099   -0.41013
  4 O    -2.46998    0.00099   -0.41013
  5 O     0.00000   -0.01843    2.31834
  6 O     0.00000    0.00152   -3.03762
  7 Mo    0.00000   -0.18078   -0.17265
  8 Mo   -0.00000    0.05529   -0.16562
  9 O     2.62388    0.01911   -0.23590
 10 O    -2.62388    0.01911   -0.23590
 11 O     0.00000   -0.03397    2.20521
 12 O    -0.00000    0.02342    0.00924
 13 Mo    0.00000   -0.16861   -0.01172
 14 Mo    0.00000    0.00801   -0.02184
 15 O    -0.01907    0.01444    0.03623
 16 O     0.01907    0.01444    0.03623
 17 O     0.00000   -0.07768    0.61003
 18 O     0.00000   -0.01194   -0.04001
 19 Mo    0.00000    0.00197    0.12899
 20 Mo   -0.00000    0.11078   -1.40502
 21 O    -0.12863    0.16435    0.20114
 22 O     0.12863    0.16435    0.20114
 23 O     0.00000   -0.01003   -0.12311
 24 O     0.00000   -0.00295    0.77343
 25 Mo    0.00000   -0.00084   -3.11379
 26 Mo    0.00000   -0.00177    2.35817
 27 O     2.47414   -0.00070   -0.41118
 28 O    -2.47414   -0.00070   -0.41118
 29 O    -0.00000    0.00668    2.30108
 30 O     0.00000   -0.01743   -3.01680
 31 Mo   -0.00000    0.26042   -0.09188
 32 Mo    0.00000   -0.01382    0.00831
 33 O     2.61315   -0.03092   -0.25383
 34 O    -2.61315   -0.03092   -0.25383
 35 O    -0.00000    0.03167    2.21647
 36 O     0.00000   -0.04241    0.05470
 37 Mo   -0.00000    0.11824   -0.07282
 38 Mo    0.00000    0.00300   -0.02429
 39 O    -0.00688   -0.00913    0.03933
 40 O     0.00688   -0.00913    0.03933
 41 O    -0.00000    0.06465   -0.01520
 42 O     0.00000   -0.02115   -0.02266
 43 Mo   -0.00000    0.03259    0.08329
 44 Mo    0.00000   -0.22809    5.26823
 45 O    -0.31976   -0.00286    0.23885
 46 O     0.31976   -0.00286    0.23885
 47 O     0.00000    0.00692   -0.09642
 48 O     0.00000   -0.00202    0.76744
 49 Mo   -0.00000    0.01524   -3.09866
 50 Mo   -0.00000    0.00417    2.34050
 51 O     2.46876    0.00018   -0.41274
 52 O    -2.46876    0.00018   -0.41274
 53 O    -0.00000    0.01890    2.31097
 54 O    -0.00000    0.00673   -3.01291
 55 Mo    0.00000   -0.03178    0.13045
 56 Mo    0.00000   -0.01740   -0.04062
 57 O     2.60297    0.02436   -0.26471
 58 O    -2.60297    0.02436   -0.26471
 59 O     0.00000   -0.07418    2.43086
 60 O     0.00000    0.00157    0.01051
 61 Mo   -0.00000    0.01665   -0.01536
 62 Mo    0.00000   -0.00133   -0.01897
 63 O     0.00109    0.00291    0.00808
 64 O    -0.00109    0.00291    0.00808
 65 O    -0.00000    0.06946   -0.08926
 66 O     0.00000    0.00192    0.01720
 67 Mo    0.00000   -0.09776    0.12047
 68 Mo    0.00000    0.00720    0.24007
 69 O    -0.11126   -0.17077    0.11001
 70 O     0.11126   -0.17077    0.11001
 71 O    -0.00000    0.01725   -0.07697
 72 N     0.00000   -9.64914  -20.21208
 73 N    -0.00000    8.19503   25.10180
 74 O    -0.00000    1.52885  -10.67224

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.826006   26.741086    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.104136   27.734724    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.163390   24.940068    ( 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  02:47:48  -1.75   +inf  -635.830592    38     1      
iter:   2  02:49:58  -1.58  -2.04  -658.325649    38     1      
iter:   3  02:52:08  -2.03  -1.41  -635.271875    36     1      
iter:   4  02:54:18  -2.46  -2.07  -634.369801    4      1      
iter:   5  02:56:29  -2.87  -2.66  -634.347632    3      1      
iter:   6  02:58:39  -3.18  -2.65  -634.246332    4      1      
iter:   7  02:00:50  -3.09  -2.93  -634.169248    4      1      
iter:   8  02:03:00  -2.90  -3.08  -634.123600    4      1      
iter:   9  02:05:11  -2.68  -2.88  -634.098181    4      1      
iter:  10  02:07:21  -3.10  -3.07  -634.087436    3      1      
iter:  11  02:09:30  -3.27  -3.20  -634.083554    3      1      
iter:  12  02:11:41  -3.59  -3.28  -634.084190    2      1      
iter:  13  02:13:50  -3.72  -3.48  -634.082878    3      1      
iter:  14  02:16:01  -3.78  -3.61  -634.083079    3      1      
iter:  15  02:18:12  -3.90  -3.60  -634.081308    3      1      
iter:  16  02:20:22  -3.96  -3.32  -634.081854    3      1      
iter:  17  02:22:32  -3.96  -3.72  -634.080347    3      1      
iter:  18  02:24:42  -4.01  -3.85  -634.079844    3      1      
iter:  19  02:26:51  -4.10  -3.87  -634.080052    3      1      
iter:  20  02:28:57  -4.27  -4.15  -634.080011    2      1      
iter:  21  02:31:07  -4.58  -4.19  -634.080683    3      1      
iter:  22  02:33:17  -4.87  -4.12  -634.080244    2      1      
iter:  23  02:35:27  -5.03  -4.41  -634.080536    2      1      
iter:  24  02:37:38  -5.15  -4.23  -634.080378    3      1      
iter:  25  02:39:48  -5.28  -4.38  -634.080353    2      1      
iter:  26  02:41:59  -5.37  -4.73  -634.080290    2      1      
iter:  27  02:44:10  -5.58  -4.84  -634.080371    2      1      
iter:  28  02:46:21  -5.52  -4.98  -634.080286    2      1      
iter:  29  02:48:31  -5.93  -4.90  -634.080334    2      1      
iter:  30  02:50:41  -6.15  -5.09  -634.080330    2      1      
iter:  31  02:52:49  -6.31  -5.06  -634.080323    2      1      
iter:  32  02:54:56  -6.38  -4.94  -634.080332    2      1      
iter:  33  02:57:02  -6.63  -5.00  -634.080335    2      1      
iter:  34  02:59:09  -6.71  -5.14  -634.080513    2      1      
iter:  35  03:01:15  -6.75  -4.68  -634.080353    2      1      
iter:  36  03:03:21  -7.06  -5.24  -634.080363    2      1      
iter:  37  03:05:28  -7.24  -5.24  -634.080340    2      1      
iter:  38  03:07:33  -7.34  -5.23  -634.080372    2      1      
iter:  39  03:09:40  -7.59  -5.26  -634.080349    2      1      

Converged after 39 iterations.

Dipole moment: (-59.241818, -42.734918, -0.607679) |e|*Ang

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

Kinetic:       +219.794185
Potential:     -428.176338
External:        +0.000000
XC:            -438.092065
Entropy (-ST):   -1.253733
Local:          +13.020736
--------------------------
Free energy:   -634.707215
Extrapolated:  -634.080349

Fermi level: -5.44202

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.31256    0.04780
  0   319     -5.26675    0.03283
  0   320     -5.24717    0.02772
  0   321     -5.23578    0.02507

  1   318     -5.55876    0.33897
  1   319     -5.53797    0.32134
  1   320     -5.51874    0.30352
  1   321     -5.45849    0.24049



Forces in eV/Ang:
  0 O    -0.00000    0.00643    0.78153
  1 Mo    0.00000   -0.02234   -3.08022
  2 Mo    0.00000   -0.00322    2.34829
  3 O     2.46991    0.00101   -0.41004
  4 O    -2.46991    0.00101   -0.41004
  5 O     0.00000   -0.01825    2.31864
  6 O     0.00000    0.00151   -3.03754
  7 Mo    0.00000   -0.18084   -0.17235
  8 Mo   -0.00000    0.05515   -0.16562
  9 O     2.62390    0.01906   -0.23575
 10 O    -2.62390    0.01906   -0.23575
 11 O     0.00000   -0.03384    2.20537
 12 O    -0.00000    0.02268    0.00996
 13 Mo    0.00000   -0.16798   -0.01364
 14 Mo    0.00000    0.00683   -0.02189
 15 O    -0.01893    0.01465    0.03620
 16 O     0.01893    0.01465    0.03620
 17 O     0.00000   -0.07749    0.61147
 18 O     0.00000   -0.01234   -0.04058
 19 Mo   -0.00000    0.00455    0.12286
 20 Mo   -0.00000    0.10395   -1.41652
 21 O    -0.12724    0.16353    0.20357
 22 O     0.12724    0.16353    0.20357
 23 O     0.00000   -0.00608   -0.12060
 24 O     0.00000   -0.00295    0.77377
 25 Mo    0.00000   -0.00107   -3.11432
 26 Mo    0.00000   -0.00179    2.35828
 27 O     2.47407   -0.00072   -0.41110
 28 O    -2.47407   -0.00072   -0.41110
 29 O    -0.00000    0.00665    2.30111
 30 O     0.00000   -0.01745   -3.01668
 31 Mo   -0.00000    0.26029   -0.09166
 32 Mo    0.00000   -0.01378    0.00967
 33 O     2.61323   -0.03110   -0.25376
 34 O    -2.61323   -0.03110   -0.25376
 35 O    -0.00000    0.03175    2.21710
 36 O     0.00000   -0.04243    0.05300
 37 Mo   -0.00000    0.11973   -0.07550
 38 Mo    0.00000    0.00354   -0.02542
 39 O    -0.00705   -0.00897    0.03898
 40 O     0.00705   -0.00897    0.03898
 41 O    -0.00000    0.06035   -0.00041
 42 O     0.00000   -0.02078   -0.02055
 43 Mo   -0.00000    0.02790    0.08670
 44 Mo    0.00000   -0.18655    5.17863
 45 O    -0.31321   -0.01656    0.22667
 46 O     0.31321   -0.01656    0.22667
 47 O     0.00000    0.00247   -0.09023
 48 O     0.00000   -0.00201    0.76769
 49 Mo   -0.00000    0.01548   -3.09908
 50 Mo   -0.00000    0.00420    2.34053
 51 O     2.46870    0.00021   -0.41266
 52 O    -2.46870    0.00021   -0.41266
 53 O    -0.00000    0.01876    2.31136
 54 O    -0.00000    0.00669   -3.01280
 55 Mo    0.00000   -0.03151    0.13075
 56 Mo    0.00000   -0.01714   -0.04106
 57 O     2.60293    0.02447   -0.26465
 58 O    -2.60293    0.02447   -0.26465
 59 O     0.00000   -0.07433    2.43097
 60 O     0.00000    0.00166    0.01181
 61 Mo   -0.00000    0.01637   -0.01732
 62 Mo    0.00000   -0.00088   -0.01953
 63 O     0.00118    0.00261    0.00763
 64 O    -0.00118    0.00261    0.00763
 65 O    -0.00000    0.06958   -0.08812
 66 O     0.00000    0.00126    0.01881
 67 Mo    0.00000   -0.08521    0.11741
 68 Mo    0.00000    0.00774    0.22791
 69 O    -0.09989   -0.15510    0.09225
 70 O     0.09989   -0.15510    0.09225
 71 O    -0.00000    0.01147   -0.07512
 72 N     0.00000   -6.08362   -8.66372
 73 N    -0.00000    4.55063   13.58588
 74 O    -0.00000    1.48574  -10.56670

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.838621   26.714592    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.083284   27.726088    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.174350   24.914438    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:14:24  -2.08   +inf  -634.325234    4      1      
iter:   2  03:16:33  -2.67  -3.06  -634.441170    3      1      
iter:   3  03:18:43  -2.99  -2.58  -634.321716    3      1      
iter:   4  03:20:52  -3.15  -3.19  -634.320142    3      1      
iter:   5  03:23:03  -3.29  -3.17  -634.313224    3      1      
iter:   6  03:25:12  -3.53  -3.25  -634.308823    3      1      
iter:   7  03:27:22  -3.65  -3.70  -634.307046    3      1      
iter:   8  03:29:31  -3.77  -3.84  -634.309184    3      1      
iter:   9  03:31:41  -4.17  -3.53  -634.306040    2      1      
iter:  10  03:33:50  -4.45  -3.77  -634.306729    2      1      
iter:  11  03:36:00  -4.60  -4.08  -634.306507    2      1      
iter:  12  03:38:10  -4.65  -4.10  -634.307117    3      1      
iter:  13  03:40:19  -4.84  -4.15  -634.306507    3      1      
iter:  14  03:42:29  -5.01  -4.12  -634.307120    2      1      
iter:  15  03:44:39  -5.27  -4.15  -634.306986    2      1      
iter:  16  03:46:49  -5.46  -4.39  -634.306741    2      1      
iter:  17  03:48:59  -5.68  -4.59  -634.306791    2      1      
iter:  18  03:51:07  -5.85  -4.75  -634.306698    3      1      
iter:  19  03:53:18  -5.95  -4.81  -634.306783    2      1      
iter:  20  03:55:27  -6.22  -4.77  -634.306643    1      1      
iter:  21  03:57:37  -6.50  -4.68  -634.306825    2      1      
iter:  22  03:59:46  -6.68  -4.76  -634.306678    2      1      
iter:  23  04:01:56  -6.86  -4.86  -634.306828    2      1      
iter:  24  04:04:05  -7.05  -4.82  -634.306791    2      1      
iter:  25  04:06:15  -7.16  -5.09  -634.306737    2      1      
iter:  26  04:08:23  -7.41  -5.32  -634.306766    2      1      

Converged after 26 iterations.

Dipole moment: (-59.241569, -42.733625, -0.578859) |e|*Ang

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

Kinetic:       +218.990577
Potential:     -427.659957
External:        +0.000000
XC:            -438.027079
Entropy (-ST):   -1.252649
Local:          +13.016017
--------------------------
Free energy:   -634.933090
Extrapolated:  -634.306766

Fermi level: -5.41434

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.28481    0.04777
  0   319     -5.23799    0.03252
  0   320     -5.21941    0.02770
  0   321     -5.20884    0.02523

  1   318     -5.53111    0.33899
  1   319     -5.51025    0.32131
  1   320     -5.49114    0.30359
  1   321     -5.43078    0.24045



Forces in eV/Ang:
  0 O    -0.00000    0.00644    0.78066
  1 Mo    0.00000   -0.02234   -3.07900
  2 Mo    0.00000   -0.00322    2.34887
  3 O     2.47000    0.00102   -0.40970
  4 O    -2.47000    0.00102   -0.40970
  5 O     0.00000   -0.01820    2.31857
  6 O     0.00000    0.00153   -3.03746
  7 Mo    0.00000   -0.18081   -0.17294
  8 Mo   -0.00000    0.05501   -0.16589
  9 O     2.62377    0.01910   -0.23599
 10 O    -2.62377    0.01910   -0.23599
 11 O     0.00000   -0.03373    2.20525
 12 O    -0.00000    0.02216    0.00968
 13 Mo    0.00000   -0.16810   -0.01425
 14 Mo    0.00000    0.00613   -0.02240
 15 O    -0.01871    0.01489    0.03617
 16 O     0.01871    0.01489    0.03617
 17 O     0.00000   -0.07584    0.61171
 18 O     0.00000   -0.01256   -0.04063
 19 Mo   -0.00000    0.00507    0.11392
 20 Mo   -0.00000    0.09750   -1.42807
 21 O    -0.12578    0.16327    0.20547
 22 O     0.12578    0.16327    0.20547
 23 O     0.00000   -0.00368   -0.11103
 24 O     0.00000   -0.00294    0.77287
 25 Mo    0.00000   -0.00107   -3.11309
 26 Mo    0.00000   -0.00181    2.35889
 27 O     2.47414   -0.00071   -0.41076
 28 O    -2.47414   -0.00071   -0.41076
 29 O    -0.00000    0.00665    2.30090
 30 O     0.00000   -0.01741   -3.01655
 31 Mo   -0.00000    0.26016   -0.09230
 32 Mo    0.00000   -0.01365    0.00988
 33 O     2.61312   -0.03123   -0.25402
 34 O    -2.61312   -0.03123   -0.25402
 35 O    -0.00000    0.03185    2.21695
 36 O     0.00000   -0.04239    0.05177
 37 Mo   -0.00000    0.12204   -0.07565
 38 Mo    0.00000    0.00383   -0.02618
 39 O    -0.00738   -0.00896    0.03864
 40 O     0.00738   -0.00896    0.03864
 41 O    -0.00000    0.06207   -0.00770
 42 O     0.00000   -0.02050   -0.01831
 43 Mo   -0.00000    0.02591    0.08274
 44 Mo    0.00000   -0.15471    5.04427
 45 O    -0.30811   -0.02716    0.21970
 46 O     0.30811   -0.02716    0.21970
 47 O     0.00000   -0.00450   -0.07863
 48 O     0.00000   -0.00200    0.76683
 49 Mo   -0.00000    0.01543   -3.09785
 50 Mo   -0.00000    0.00419    2.34114
 51 O     2.46875    0.00022   -0.41234
 52 O    -2.46875    0.00022   -0.41234
 53 O    -0.00000    0.01871    2.31129
 54 O    -0.00000    0.00659   -3.01273
 55 Mo    0.00000   -0.03137    0.13011
 56 Mo    0.00000   -0.01701   -0.04131
 57 O     2.60277    0.02451   -0.26493
 58 O    -2.60277    0.02451   -0.26493
 59 O     0.00000   -0.07446    2.43060
 60 O     0.00000    0.00256    0.01144
 61 Mo   -0.00000    0.01279   -0.01670
 62 Mo    0.00000   -0.00068   -0.01971
 63 O     0.00128    0.00252    0.00713
 64 O    -0.00128    0.00252    0.00713
 65 O    -0.00000    0.07020   -0.08806
 66 O     0.00000    0.00094    0.01974
 67 Mo    0.00000   -0.07500    0.10484
 68 Mo    0.00000    0.00401    0.21745
 69 O    -0.08594   -0.14057    0.07696
 70 O     0.08594   -0.14057    0.07696
 71 O    -0.00000    0.01003   -0.06713
 72 N     0.00000   -5.12784   -6.73809
 73 N    -0.00000    3.55402   11.77637
 74 O    -0.00000    1.49869  -10.46358

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.846190   26.689614    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.067576   27.721267    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.185372   24.899807    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:24:31  -2.22   +inf  -634.603939    36     1      
iter:   2  04:26:41  -2.57  -2.63  -635.687896    3      1      
iter:   3  04:28:51  -2.98  -2.04  -634.579820    4      1      
iter:   4  04:31:01  -3.34  -2.63  -634.495264    3      1      
iter:   5  04:33:11  -3.70  -3.32  -634.489755    3      1      
iter:   6  04:35:18  -3.79  -3.44  -634.482660    3      1      
iter:   7  04:37:27  -3.67  -3.43  -634.473919    3      1      
iter:   8  04:39:37  -3.66  -3.43  -634.477038    3      1      
iter:   9  04:41:47  -4.19  -3.39  -634.473268    3      1      
iter:  10  04:43:57  -4.37  -3.43  -634.472732    3      1      
iter:  11  04:46:07  -4.66  -3.86  -634.473326    2      1      
iter:  12  04:48:17  -4.71  -3.88  -634.473057    2      1      
iter:  13  04:50:27  -4.91  -3.92  -634.473217    3      1      
iter:  14  04:52:37  -4.92  -3.97  -634.472154    3      1      
iter:  15  04:54:47  -5.05  -3.86  -634.475100    3      1      
iter:  16  04:56:57  -4.99  -3.61  -634.472506    3      1      
iter:  17  04:59:07  -4.95  -4.12  -634.472377    3      1      
iter:  18  05:01:17  -5.24  -4.34  -634.472516    2      1      
iter:  19  05:03:27  -5.39  -4.51  -634.472570    2      1      
iter:  20  05:05:38  -5.67  -4.72  -634.472675    2      1      
iter:  21  05:07:48  -5.86  -4.68  -634.472416    2      1      
iter:  22  05:09:58  -6.16  -4.45  -634.472746    2      1      
iter:  23  05:12:08  -6.41  -4.61  -634.472613    2      1      
iter:  24  05:14:19  -6.73  -5.10  -634.472550    2      1      
iter:  25  05:16:24  -6.97  -5.02  -634.472586    2      1      
iter:  26  05:18:34  -7.06  -5.28  -634.472590    2      1      
iter:  27  05:20:45  -7.24  -5.37  -634.472624    2      1      
iter:  28  05:22:55  -7.62  -5.32  -634.472522    2      1      

Converged after 28 iterations.

Dipole moment: (-59.241477, -42.733137, -0.563488) |e|*Ang

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

Kinetic:       +216.822155
Potential:     -426.004701
External:        +0.000000
XC:            -437.676777
Entropy (-ST):   -1.252399
Local:          +13.013000
--------------------------
Free energy:   -635.098722
Extrapolated:  -634.472522

Fermi level: -5.39923

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.27015    0.04794
  0   319     -5.22257    0.03244
  0   320     -5.20426    0.02769
  0   321     -5.19398    0.02529

  1   318     -5.51591    0.33892
  1   319     -5.49541    0.32155
  1   320     -5.47561    0.30320
  1   321     -5.41604    0.24086



Forces in eV/Ang:
  0 O    -0.00000    0.00643    0.77938
  1 Mo    0.00000   -0.02225   -3.07858
  2 Mo    0.00000   -0.00323    2.34880
  3 O     2.47110    0.00103   -0.41001
  4 O    -2.47110    0.00103   -0.41001
  5 O     0.00000   -0.01823    2.31920
  6 O     0.00000    0.00152   -3.03656
  7 Mo    0.00000   -0.18076   -0.17207
  8 Mo   -0.00000    0.05492   -0.16504
  9 O     2.62401    0.01916   -0.23549
 10 O    -2.62401    0.01916   -0.23549
 11 O     0.00000   -0.03372    2.20531
 12 O    -0.00000    0.02243    0.00987
 13 Mo    0.00000   -0.16862   -0.01321
 14 Mo    0.00000    0.00581   -0.02172
 15 O    -0.01886    0.01494    0.03644
 16 O     0.01886    0.01494    0.03644
 17 O     0.00000   -0.07342    0.61041
 18 O     0.00000   -0.01257   -0.04050
 19 Mo   -0.00000    0.00507    0.11067
 20 Mo   -0.00000    0.09123   -1.43144
 21 O    -0.12544    0.16300    0.20808
 22 O     0.12544    0.16300    0.20808
 23 O     0.00000   -0.00302   -0.10628
 24 O     0.00000   -0.00291    0.77160
 25 Mo    0.00000   -0.00110   -3.11264
 26 Mo    0.00000   -0.00182    2.35882
 27 O     2.47523   -0.00072   -0.41108
 28 O    -2.47523   -0.00072   -0.41108
 29 O    -0.00000    0.00669    2.30147
 30 O     0.00000   -0.01748   -3.01559
 31 Mo   -0.00000    0.26010   -0.09138
 32 Mo    0.00000   -0.01351    0.01095
 33 O     2.61334   -0.03129   -0.25352
 34 O    -2.61334   -0.03129   -0.25352
 35 O    -0.00000    0.03186    2.21705
 36 O     0.00000   -0.04240    0.05154
 37 Mo   -0.00000    0.12161   -0.07438
 38 Mo    0.00000    0.00392   -0.02481
 39 O    -0.00787   -0.00899    0.03862
 40 O     0.00787   -0.00899    0.03862
 41 O    -0.00000    0.06858   -0.01278
 42 O     0.00000   -0.02037   -0.01781
 43 Mo   -0.00000    0.02489    0.08045
 44 Mo    0.00000   -0.13807    4.91049
 45 O    -0.30563   -0.03320    0.22152
 46 O     0.30563   -0.03320    0.22152
 47 O     0.00000   -0.00870   -0.07224
 48 O     0.00000   -0.00200    0.76562
 49 Mo   -0.00000    0.01534   -3.09745
 50 Mo   -0.00000    0.00417    2.34107
 51 O     2.46983    0.00023   -0.41265
 52 O    -2.46983    0.00023   -0.41265
 53 O    -0.00000    0.01871    2.31186
 54 O    -0.00000    0.00664   -3.01181
 55 Mo    0.00000   -0.03132    0.13100
 56 Mo    0.00000   -0.01703   -0.04017
 57 O     2.60300    0.02453   -0.26444
 58 O    -2.60300    0.02453   -0.26444
 59 O     0.00000   -0.07451    2.43063
 60 O     0.00000    0.00330    0.01114
 61 Mo   -0.00000    0.01000   -0.01425
 62 Mo    0.00000   -0.00042   -0.01845
 63 O     0.00096    0.00263    0.00686
 64 O    -0.00096    0.00263    0.00686
 65 O    -0.00000    0.07094   -0.08900
 66 O     0.00000    0.00087    0.01994
 67 Mo    0.00000   -0.06733    0.09797
 68 Mo    0.00000   -0.00126    0.21380
 69 O    -0.07401   -0.13018    0.06922
 70 O     0.07401   -0.13018    0.06922
 71 O    -0.00000    0.00874   -0.06387
 72 N     0.00000   -4.24389   -3.73463
 73 N    -0.00000    2.67874    8.95711
 74 O    -0.00000    1.55543  -10.47891

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.846868   26.673713    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.057105   27.713738    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.199829   24.885102    ( 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  05:33:58  -2.62   +inf  -634.644874    4      1      
iter:   2  05:36:08  -3.05  -2.88  -635.100490    3      1      
iter:   3  05:38:18  -3.43  -2.23  -634.615230    3      1      
iter:   4  05:40:27  -3.79  -3.37  -634.613775    3      1      
iter:   5  05:42:37  -4.05  -3.37  -634.608724    3      1      
iter:   6  05:44:46  -4.07  -3.63  -634.607262    3      1      
iter:   7  05:46:56  -4.24  -3.80  -634.606456    3      1      
iter:   8  05:49:06  -4.42  -3.98  -634.607432    3      1      
iter:   9  05:51:17  -4.74  -3.83  -634.606023    2      1      
iter:  10  05:53:28  -5.12  -4.00  -634.606168    3      1      
iter:  11  05:55:38  -5.24  -4.03  -634.606784    2      1      
iter:  12  05:57:49  -5.40  -3.95  -634.606230    2      1      
iter:  13  05:59:59  -5.33  -4.33  -634.606361    2      1      
iter:  14  06:02:10  -5.68  -4.43  -634.606168    2      1      
iter:  15  06:04:21  -6.03  -4.44  -634.606409    2      1      
iter:  16  06:06:31  -6.13  -4.60  -634.606294    2      1      
iter:  17  06:08:41  -6.43  -4.73  -634.606129    2      1      
iter:  18  06:10:51  -6.35  -4.34  -634.606435    2      1      
iter:  19  06:13:02  -6.30  -4.58  -634.606299    2      1      
iter:  20  06:15:12  -6.75  -4.98  -634.606371    2      1      
iter:  21  06:17:22  -6.98  -4.85  -634.606337    2      1      
iter:  22  06:19:33  -7.27  -4.92  -634.606366    2      1      
iter:  23  06:21:43  -7.28  -4.95  -634.606408    1      1      
iter:  24  06:23:53  -7.54  -4.81  -634.606311    2      1      

Converged after 24 iterations.

Dipole moment: (-59.241350, -42.733912, -0.550685) |e|*Ang

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

Kinetic:       +216.181615
Potential:     -425.569084
External:        +0.000000
XC:            -437.604270
Entropy (-ST):   -1.251575
Local:          +13.011216
--------------------------
Free energy:   -635.232099
Extrapolated:  -634.606311

Fermi level: -5.38725

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.25784    0.04781
  0   319     -5.20999    0.03227
  0   320     -5.19236    0.02771
  0   321     -5.18274    0.02546

  1   318     -5.50404    0.33901
  1   319     -5.48329    0.32142
  1   320     -5.46380    0.30336
  1   321     -5.40379    0.24056



Forces in eV/Ang:
  0 O    -0.00000    0.00645    0.77952
  1 Mo    0.00000   -0.02216   -3.07869
  2 Mo    0.00000   -0.00323    2.34867
  3 O     2.47039    0.00105   -0.40986
  4 O    -2.47039    0.00105   -0.40986
  5 O     0.00000   -0.01814    2.31896
  6 O     0.00000    0.00153   -3.03695
  7 Mo    0.00000   -0.18078   -0.17246
  8 Mo   -0.00000    0.05484   -0.16571
  9 O     2.62394    0.01920   -0.23553
 10 O    -2.62394    0.01920   -0.23553
 11 O     0.00000   -0.03358    2.20547
 12 O    -0.00000    0.02287    0.01043
 13 Mo    0.00000   -0.16913   -0.01384
 14 Mo    0.00000    0.00530   -0.02223
 15 O    -0.01866    0.01503    0.03644
 16 O     0.01866    0.01503    0.03644
 17 O     0.00000   -0.07168    0.61073
 18 O     0.00000   -0.01252   -0.04012
 19 Mo   -0.00000    0.00544    0.10568
 20 Mo   -0.00000    0.08468   -1.43924
 21 O    -0.12466    0.16292    0.20771
 22 O     0.12466    0.16292    0.20771
 23 O     0.00000   -0.00203   -0.10191
 24 O     0.00000   -0.00289    0.77180
 25 Mo    0.00000   -0.00127   -3.11275
 26 Mo    0.00000   -0.00184    2.35875
 27 O     2.47452   -0.00072   -0.41094
 28 O    -2.47452   -0.00072   -0.41094
 29 O    -0.00000    0.00670    2.30114
 30 O     0.00000   -0.01744   -3.01603
 31 Mo   -0.00000    0.26003   -0.09174
 32 Mo    0.00000   -0.01339    0.01098
 33 O     2.61328   -0.03136   -0.25360
 34 O    -2.61328   -0.03136   -0.25360
 35 O    -0.00000    0.03189    2.21743
 36 O     0.00000   -0.04244    0.05105
 37 Mo   -0.00000    0.11939   -0.07592
 38 Mo    0.00000    0.00406   -0.02603
 39 O    -0.00780   -0.00884    0.03862
 40 O     0.00780   -0.00884    0.03862
 41 O    -0.00000    0.07199   -0.00256
 42 O     0.00000   -0.02027   -0.01650
 43 Mo   -0.00000    0.02361    0.07804
 44 Mo    0.00000   -0.09507    4.79556
 45 O    -0.30293   -0.03999    0.22110
 46 O     0.30293   -0.03999    0.22110
 47 O     0.00000   -0.01311   -0.06732
 48 O     0.00000   -0.00201    0.76583
 49 Mo   -0.00000    0.01540   -3.09757
 50 Mo   -0.00000    0.00417    2.34100
 51 O     2.46912    0.00023   -0.41251
 52 O    -2.46912    0.00023   -0.41251
 53 O    -0.00000    0.01862    2.31155
 54 O    -0.00000    0.00655   -3.01222
 55 Mo    0.00000   -0.03119    0.13062
 56 Mo    0.00000   -0.01706   -0.04067
 57 O     2.60290    0.02458   -0.26453
 58 O    -2.60290    0.02458   -0.26453
 59 O     0.00000   -0.07461    2.43085
 60 O     0.00000    0.00355    0.01154
 61 Mo   -0.00000    0.00999   -0.01431
 62 Mo    0.00000   -0.00012   -0.01939
 63 O     0.00134    0.00248    0.00672
 64 O    -0.00134    0.00248    0.00672
 65 O    -0.00000    0.07306   -0.08921
 66 O     0.00000    0.00074    0.02134
 67 Mo    0.00000   -0.05916    0.09179
 68 Mo    0.00000   -0.00897    0.20731
 69 O    -0.05995   -0.11758    0.05578
 70 O     0.05995   -0.11758    0.05578
 71 O     0.00000    0.00691   -0.06152
 72 N     0.00000   -3.96566   -2.55945
 73 N    -0.00000    2.29229    7.87535
 74 O    -0.00000    1.56439  -10.38676

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.839287   26.652384    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.050908   27.704901    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.218388   24.871231    ( 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  06:46:02  -2.47   +inf  -634.845397    4      1      
iter:   2  06:48:11  -2.87  -2.76  -635.444868    4      1      
iter:   3  06:50:21  -3.28  -2.17  -634.826182    4      1      
iter:   4  06:52:30  -3.64  -2.78  -634.783761    3      1      
iter:   5  06:54:39  -4.07  -3.44  -634.779531    3      1      
iter:   6  06:56:49  -4.05  -3.52  -634.773784    3      1      
iter:   7  06:59:00  -3.74  -3.48  -634.767979    3      1      
iter:   8  07:01:10  -4.02  -3.51  -634.769466    3      1      
iter:   9  07:03:20  -4.48  -3.67  -634.767768    3      1      
iter:  10  07:05:30  -4.74  -3.61  -634.768036    3      1      
iter:  11  07:07:36  -4.97  -3.99  -634.768493    3      1      
iter:  12  07:09:46  -5.02  -3.93  -634.768025    3      1      
iter:  13  07:11:56  -5.26  -4.00  -634.768194    3      1      
iter:  14  07:14:05  -5.16  -4.09  -634.767565    3      1      
iter:  15  07:16:16  -5.35  -4.09  -634.769702    3      1      
iter:  16  07:18:26  -5.32  -3.70  -634.767669    3      1      
iter:  17  07:20:36  -5.43  -4.25  -634.767736    2      1      
iter:  18  07:22:47  -5.69  -4.65  -634.767795    2      1      
iter:  19  07:24:56  -5.75  -4.73  -634.767799    2      1      
iter:  20  07:27:06  -6.06  -4.82  -634.767850    2      1      
iter:  21  07:29:16  -6.54  -4.82  -634.767558    2      1      
iter:  22  07:31:26  -6.65  -4.42  -634.767848    2      1      
iter:  23  07:33:36  -7.02  -4.91  -634.767821    2      1      
iter:  24  07:35:45  -7.28  -5.19  -634.767800    2      1      
iter:  25  07:37:55  -7.59  -5.22  -634.767785    2      1      

Converged after 25 iterations.

Dipole moment: (-59.241325, -42.735368, -0.547285) |e|*Ang

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

Kinetic:       +214.142397
Potential:     -424.006317
External:        +0.000000
XC:            -437.287907
Entropy (-ST):   -1.251036
Local:          +13.009561
--------------------------
Free energy:   -635.393303
Extrapolated:  -634.767785

Fermi level: -5.38394

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.25464    0.04785
  0   319     -5.20638    0.03219
  0   320     -5.18919    0.02774
  0   321     -5.18021    0.02563

  1   318     -5.50073    0.33900
  1   319     -5.48004    0.32147
  1   320     -5.46021    0.30308
  1   321     -5.40053    0.24061



Forces in eV/Ang:
  0 O    -0.00000    0.00646    0.77936
  1 Mo    0.00000   -0.02202   -3.07883
  2 Mo    0.00000   -0.00325    2.34834
  3 O     2.47064    0.00105   -0.41017
  4 O    -2.47064    0.00105   -0.41017
  5 O     0.00000   -0.01806    2.31921
  6 O     0.00000    0.00153   -3.03691
  7 Mo    0.00000   -0.18073   -0.17254
  8 Mo   -0.00000    0.05483   -0.16657
  9 O     2.62402    0.01924   -0.23562
 10 O    -2.62402    0.01924   -0.23562
 11 O     0.00000   -0.03351    2.20522
 12 O    -0.00000    0.02369    0.01120
 13 Mo    0.00000   -0.16983   -0.01428
 14 Mo    0.00000    0.00482   -0.02228
 15 O    -0.01868    0.01503    0.03629
 16 O     0.01868    0.01503    0.03629
 17 O     0.00000   -0.06887    0.60970
 18 O     0.00000   -0.01228   -0.04056
 19 Mo   -0.00000    0.00561    0.10509
 20 Mo   -0.00000    0.07668   -1.44060
 21 O    -0.12431    0.16250    0.20909
 22 O     0.12431    0.16250    0.20909
 23 O     0.00000   -0.00178   -0.09985
 24 O     0.00000   -0.00286    0.77177
 25 Mo    0.00000   -0.00155   -3.11288
 26 Mo    0.00000   -0.00186    2.35847
 27 O     2.47479   -0.00072   -0.41127
 28 O    -2.47479   -0.00072   -0.41127
 29 O    -0.00000    0.00673    2.30131
 30 O     0.00000   -0.01747   -3.01604
 31 Mo   -0.00000    0.25994   -0.09175
 32 Mo    0.00000   -0.01325    0.01094
 33 O     2.61335   -0.03142   -0.25374
 34 O    -2.61335   -0.03142   -0.25374
 35 O    -0.00000    0.03190    2.21731
 36 O     0.00000   -0.04252    0.05076
 37 Mo   -0.00000    0.11510   -0.07705
 38 Mo    0.00000    0.00429   -0.02572
 39 O    -0.00784   -0.00867    0.03854
 40 O     0.00784   -0.00867    0.03854
 41 O    -0.00000    0.07795    0.01837
 42 O     0.00000   -0.01991   -0.01688
 43 Mo   -0.00000    0.02333    0.07923
 44 Mo    0.00000   -0.04479    4.65527
 45 O    -0.30063   -0.04591    0.22515
 46 O     0.30063   -0.04591    0.22515
 47 O     0.00000   -0.01696   -0.06242
 48 O     0.00000   -0.00203    0.76578
 49 Mo   -0.00000    0.01552   -3.09779
 50 Mo   -0.00000    0.00418    2.34066
 51 O     2.46937    0.00023   -0.41284
 52 O    -2.46937    0.00023   -0.41284
 53 O    -0.00000    0.01852    2.31168
 54 O    -0.00000    0.00653   -3.01217
 55 Mo    0.00000   -0.03109    0.13052
 56 Mo    0.00000   -0.01725   -0.04137
 57 O     2.60298    0.02465   -0.26466
 58 O    -2.60298    0.02465   -0.26466
 59 O     0.00000   -0.07468    2.43076
 60 O     0.00000    0.00380    0.01199
 61 Mo   -0.00000    0.01088   -0.01306
 62 Mo    0.00000    0.00020   -0.01953
 63 O     0.00148    0.00240    0.00644
 64 O    -0.00148    0.00240    0.00644
 65 O    -0.00000    0.07527   -0.09062
 66 O     0.00000    0.00052    0.02173
 67 Mo    0.00000   -0.05064    0.09143
 68 Mo    0.00000   -0.01963    0.20490
 69 O    -0.04299   -0.10364    0.04188
 70 O     0.04299   -0.10364    0.04188
 71 O     0.00000    0.00422   -0.06073
 72 N     0.00000   -3.62266   -0.42676
 73 N    -0.00000    1.85979    5.64172
 74 O    -0.00000    1.62053  -10.20398

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.821144   26.629606    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.051486   27.689814    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.241493   24.859212    ( 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  07:51:40  -2.30   +inf  -634.987535    4      1      
iter:   2  07:53:50  -2.73  -2.74  -635.809784    3      1      
iter:   3  07:56:00  -3.13  -2.10  -634.954081    4      1      
iter:   4  07:58:11  -3.45  -2.84  -634.924595    3      1      
iter:   5  08:00:21  -3.78  -3.46  -634.921450    3      1      
iter:   6  08:02:31  -3.85  -3.55  -634.916972    3      1      
iter:   7  08:04:42  -3.71  -3.50  -634.911900    3      1      
iter:   8  08:06:52  -4.04  -3.54  -634.913558    3      1      
iter:   9  08:09:02  -4.41  -3.67  -634.911876    3      1      
iter:  10  08:11:12  -4.70  -3.62  -634.912236    3      1      
iter:  11  08:13:23  -4.98  -3.98  -634.912755    3      1      
iter:  12  08:15:32  -4.99  -3.90  -634.912433    2      1      
iter:  13  08:17:42  -5.21  -3.92  -634.912615    3      1      
iter:  14  08:19:51  -5.25  -4.01  -634.911739    3      1      
iter:  15  08:22:01  -5.43  -4.03  -634.913249    2      1      
iter:  16  08:24:06  -5.55  -3.86  -634.911911    3      1      
iter:  17  08:26:16  -5.57  -4.23  -634.912007    2      1      
iter:  18  08:28:25  -5.84  -4.69  -634.912050    2      1      
iter:  19  08:30:35  -5.95  -4.70  -634.912047    2      1      
iter:  20  08:32:45  -6.27  -4.79  -634.912087    2      1      
iter:  21  08:34:55  -6.64  -4.87  -634.911821    2      1      
iter:  22  08:37:05  -6.76  -4.48  -634.912095    2      1      
iter:  23  08:39:16  -7.29  -4.92  -634.912076    2      1      
iter:  24  08:41:27  -7.44  -5.23  -634.912052    2      1      

Converged after 24 iterations.

Dipole moment: (-59.241340, -42.737926, -0.553126) |e|*Ang

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

Kinetic:       +212.168585
Potential:     -422.476445
External:        +0.000000
XC:            -436.986861
Entropy (-ST):   -1.250445
Local:          +13.007892
--------------------------
Free energy:   -635.537275
Extrapolated:  -634.912052

Fermi level: -5.38953

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.26010    0.04781
  0   319     -5.21174    0.03213
  0   320     -5.19511    0.02782
  0   321     -5.18677    0.02585

  1   318     -5.50632    0.33901
  1   319     -5.48551    0.32137
  1   320     -5.46559    0.30288
  1   321     -5.40598    0.24047



Forces in eV/Ang:
  0 O    -0.00000    0.00647    0.77982
  1 Mo    0.00000   -0.02183   -3.07901
  2 Mo    0.00000   -0.00326    2.34868
  3 O     2.47039    0.00106   -0.41005
  4 O    -2.47039    0.00106   -0.41005
  5 O     0.00000   -0.01793    2.31939
  6 O     0.00000    0.00154   -3.03693
  7 Mo    0.00000   -0.18068   -0.17274
  8 Mo   -0.00000    0.05487   -0.16785
  9 O     2.62393    0.01929   -0.23563
 10 O    -2.62393    0.01929   -0.23563
 11 O     0.00000   -0.03339    2.20492
 12 O    -0.00000    0.02500    0.01238
 13 Mo    0.00000   -0.17066   -0.01505
 14 Mo    0.00000    0.00428   -0.02256
 15 O    -0.01874    0.01499    0.03603
 16 O     0.01874    0.01499    0.03603
 17 O     0.00000   -0.06592    0.60925
 18 O     0.00000   -0.01187   -0.04104
 19 Mo   -0.00000    0.00572    0.10498
 20 Mo   -0.00000    0.06714   -1.44277
 21 O    -0.12410    0.16214    0.20858
 22 O     0.12410    0.16214    0.20858
 23 O     0.00000   -0.00209   -0.09939
 24 O     0.00000   -0.00281    0.77242
 25 Mo    0.00000   -0.00194   -3.11304
 26 Mo    0.00000   -0.00188    2.35888
 27 O     2.47457   -0.00072   -0.41115
 28 O    -2.47457   -0.00072   -0.41115
 29 O    -0.00000    0.00676    2.30143
 30 O     0.00000   -0.01748   -3.01618
 31 Mo   -0.00000    0.25984   -0.09185
 32 Mo    0.00000   -0.01310    0.01063
 33 O     2.61325   -0.03148   -0.25379
 34 O    -2.61325   -0.03148   -0.25379
 35 O    -0.00000    0.03186    2.21729
 36 O     0.00000   -0.04264    0.05069
 37 Mo   -0.00000    0.10806   -0.07957
 38 Mo    0.00000    0.00448   -0.02627
 39 O    -0.00771   -0.00838    0.03857
 40 O     0.00771   -0.00838    0.03857
 41 O    -0.00000    0.08318    0.05345
 42 O     0.00000   -0.01968   -0.01747
 43 Mo   -0.00000    0.02333    0.08024
 44 Mo   -0.00000    0.02684    4.50926
 45 O    -0.29894   -0.05045    0.23124
 46 O     0.29894   -0.05045    0.23124
 47 O     0.00000   -0.02032   -0.05947
 48 O     0.00000   -0.00207    0.76637
 49 Mo   -0.00000    0.01572   -3.09805
 50 Mo   -0.00000    0.00419    2.34101
 51 O     2.46914    0.00024   -0.41272
 52 O    -2.46914    0.00024   -0.41272
 53 O    -0.00000    0.01838    2.31170
 54 O    -0.00000    0.00648   -3.01219
 55 Mo    0.00000   -0.03098    0.13030
 56 Mo    0.00000   -0.01755   -0.04251
 57 O     2.60288    0.02473   -0.26472
 58 O    -2.60288    0.02473   -0.26472
 59 O     0.00000   -0.07476    2.43076
 60 O     0.00000    0.00358    0.01297
 61 Mo   -0.00000    0.01453   -0.01265
 62 Mo    0.00000    0.00070   -0.02047
 63 O     0.00185    0.00221    0.00626
 64 O    -0.00185    0.00221    0.00626
 65 O    -0.00000    0.07869   -0.09231
 66 O     0.00000    0.00036    0.02268
 67 Mo    0.00000   -0.04136    0.09264
 68 Mo    0.00000   -0.03335    0.20213
 69 O    -0.02346   -0.08882    0.02534
 70 O     0.02346   -0.08882    0.02534
 71 O     0.00000    0.00074   -0.06208
 72 N     0.00000   -3.41940    1.19364
 73 N    -0.00000    1.62014    3.73570
 74 O    -0.00000    1.60920   -9.86645

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.795728   26.605000    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.059026   27.669126    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.265609   24.849612    ( 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  08:51:55  -2.12   +inf  -635.083722    4      1      
iter:   2  08:54:05  -2.66  -2.84  -635.485872    4      1      
iter:   3  08:56:14  -3.01  -2.25  -635.074550    3      1      
iter:   4  08:58:24  -3.30  -2.86  -635.045462    3      1      
iter:   5  09:00:34  -3.53  -3.46  -635.042394    3      1      
iter:   6  09:02:39  -3.62  -3.52  -635.038944    3      1      
iter:   7  09:04:49  -3.61  -3.50  -635.033698    3      1      
iter:   8  09:06:59  -3.89  -3.52  -635.034542    3      1      
iter:   9  09:09:10  -4.29  -3.84  -635.033740    3      1      
iter:  10  09:11:19  -4.58  -3.83  -635.034797    2      1      
iter:  11  09:13:29  -4.78  -3.78  -635.034620    3      1      
iter:  12  09:15:39  -4.85  -3.85  -635.034261    2      1      
iter:  13  09:17:49  -5.17  -3.92  -635.034661    3      1      
iter:  14  09:20:00  -5.32  -4.00  -635.033897    3      1      
iter:  15  09:22:09  -5.56  -4.27  -635.034259    2      1      
iter:  16  09:24:19  -5.66  -4.35  -635.033661    2      1      
iter:  17  09:26:30  -5.74  -4.07  -635.033952    2      1      
iter:  18  09:28:40  -6.02  -4.71  -635.033975    2      1      
iter:  19  09:30:51  -6.29  -4.66  -635.033995    2      1      
iter:  20  09:33:00  -6.70  -4.76  -635.034028    2      1      
iter:  21  09:35:11  -6.97  -5.06  -635.033944    2      1      
iter:  22  09:37:20  -7.09  -4.85  -635.034140    2      1      
iter:  23  09:39:29  -7.30  -4.73  -635.034019    2      1      
iter:  24  09:41:39  -7.46  -5.30  -635.034019    2      1      

Converged after 24 iterations.

Dipole moment: (-59.241414, -42.740930, -0.567948) |e|*Ang

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

Kinetic:       +210.066800
Potential:     -420.814098
External:        +0.000000
XC:            -436.664132
Entropy (-ST):   -1.250030
Local:          +13.002426
--------------------------
Free energy:   -635.659034
Extrapolated:  -635.034019

Fermi level: -5.40363

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.27420    0.04780
  0   319     -5.22583    0.03212
  0   320     -5.20952    0.02790
  0   321     -5.20199    0.02611

  1   318     -5.52041    0.33900
  1   319     -5.49960    0.32136
  1   320     -5.47935    0.30255
  1   321     -5.42004    0.24041



Forces in eV/Ang:
  0 O    -0.00000    0.00648    0.78041
  1 Mo    0.00000   -0.02165   -3.07940
  2 Mo    0.00000   -0.00327    2.34873
  3 O     2.47034    0.00107   -0.40992
  4 O    -2.47034    0.00107   -0.40992
  5 O     0.00000   -0.01780    2.31978
  6 O     0.00000    0.00155   -3.03703
  7 Mo    0.00000   -0.18062   -0.17277
  8 Mo   -0.00000    0.05499   -0.16912
  9 O     2.62399    0.01932   -0.23542
 10 O    -2.62399    0.01932   -0.23542
 11 O     0.00000   -0.03330    2.20467
 12 O    -0.00000    0.02638    0.01375
 13 Mo    0.00000   -0.17134   -0.01524
 14 Mo    0.00000    0.00379   -0.02179
 15 O    -0.01888    0.01488    0.03618
 16 O     0.01888    0.01488    0.03618
 17 O     0.00000   -0.06295    0.60936
 18 O     0.00000   -0.01123   -0.04124
 19 Mo   -0.00000    0.00630    0.10731
 20 Mo   -0.00000    0.05673   -1.44101
 21 O    -0.12448    0.16150    0.20818
 22 O     0.12448    0.16150    0.20818
 23 O     0.00000   -0.00273   -0.10141
 24 O     0.00000   -0.00278    0.77323
 25 Mo    0.00000   -0.00238   -3.11345
 26 Mo    0.00000   -0.00190    2.35900
 27 O     2.47453   -0.00072   -0.41105
 28 O    -2.47453   -0.00072   -0.41105
 29 O    -0.00000    0.00678    2.30179
 30 O     0.00000   -0.01751   -3.01641
 31 Mo   -0.00000    0.25973   -0.09175
 32 Mo    0.00000   -0.01297    0.01033
 33 O     2.61332   -0.03152   -0.25363
 34 O    -2.61332   -0.03152   -0.25363
 35 O    -0.00000    0.03181    2.21747
 36 O     0.00000   -0.04272    0.05094
 37 Mo   -0.00000    0.10057   -0.08195
 38 Mo    0.00000    0.00466   -0.02571
 39 O    -0.00749   -0.00807    0.03906
 40 O     0.00749   -0.00807    0.03906
 41 O    -0.00000    0.08578    0.09503
 42 O     0.00000   -0.01946   -0.01866
 43 Mo   -0.00000    0.02325    0.08247
 44 Mo   -0.00000    0.11266    4.37425
 45 O    -0.29763   -0.05293    0.23957
 46 O     0.29763   -0.05293    0.23957
 47 O     0.00000   -0.02242   -0.05804
 48 O     0.00000   -0.00212    0.76709
 49 Mo   -0.00000    0.01598   -3.09856
 50 Mo   -0.00000    0.00422    2.34105
 51 O     2.46910    0.00023   -0.41259
 52 O    -2.46910    0.00023   -0.41259
 53 O    -0.00000    0.01825    2.31199
 54 O    -0.00000    0.00645   -3.01225
 55 Mo    0.00000   -0.03087    0.13024
 56 Mo    0.00000   -0.01792   -0.04382
 57 O     2.60296    0.02482   -0.26455
 58 O    -2.60296    0.02482   -0.26455
 59 O     0.00000   -0.07480    2.43097
 60 O     0.00000    0.00293    0.01448
 61 Mo   -0.00000    0.01971   -0.01185
 62 Mo    0.00000    0.00123   -0.02068
 63 O     0.00224    0.00205    0.00657
 64 O    -0.00224    0.00205    0.00657
 65 O    -0.00000    0.08204   -0.09380
 66 O     0.00000    0.00020    0.02350
 67 Mo    0.00000   -0.03250    0.09712
 68 Mo    0.00000   -0.04708    0.20130
 69 O    -0.00460   -0.07505    0.00901
 70 O     0.00460   -0.07505    0.00901
 71 O     0.00000   -0.00344   -0.06514
 72 N     0.00000   -3.21903    2.70827
 73 N    -0.00000    1.32576    2.01457
 74 O    -0.00000    1.64257   -9.52439

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.764891   26.579523    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.070877   27.643228    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.291036   24.842454    ( 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  09:50:54  -1.99   +inf  -635.189037    4      1      
iter:   2  09:53:04  -2.53  -2.80  -635.753453    4      1      
iter:   3  09:55:14  -2.88  -2.18  -635.172525    3      1      
iter:   4  09:57:23  -3.17  -2.85  -635.144365    3      1      
iter:   5  09:59:33  -3.40  -3.46  -635.141647    3      1      
iter:   6  10:01:43  -3.51  -3.50  -635.139126    3      1      
iter:   7  10:03:54  -3.54  -3.50  -635.134180    3      1      
iter:   8  10:06:04  -3.78  -3.52  -635.135134    3      1      
iter:   9  10:08:14  -4.21  -3.81  -635.134267    3      1      
iter:  10  10:10:25  -4.56  -3.82  -635.135462    2      1      
iter:  11  10:12:34  -4.63  -3.75  -635.135271    3      1      
iter:  12  10:14:45  -4.78  -3.83  -635.134825    2      1      
iter:  13  10:16:54  -5.14  -3.96  -635.135181    3      1      
iter:  14  10:19:04  -5.17  -4.01  -635.134510    3      1      
iter:  15  10:21:14  -5.58  -4.44  -635.134912    2      1      
iter:  16  10:23:24  -5.47  -4.29  -635.134160    2      1      
iter:  17  10:25:34  -5.99  -4.07  -635.134630    2      1      
iter:  18  10:27:44  -6.21  -4.76  -635.134655    2      1      
iter:  19  10:29:49  -6.37  -4.73  -635.134623    2      1      
iter:  20  10:32:00  -6.29  -4.59  -635.134562    2      1      
iter:  21  10:34:10  -6.89  -4.92  -635.134643    2      1      
iter:  22  10:36:20  -6.98  -4.84  -635.134539    2      1      
iter:  23  10:38:30  -7.09  -5.05  -635.134658    2      1      
iter:  24  10:40:40  -7.24  -4.85  -635.134566    2      1      
iter:  25  10:42:47  -7.39  -5.47  -635.134530    2      1      
iter:  26  10:44:54  -7.83  -5.02  -635.134570    2      1      

Converged after 26 iterations.

Dipole moment: (-59.241558, -42.744408, -0.589634) |e|*Ang

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

Kinetic:       +207.923678
Potential:     -419.101589
External:        +0.000000
XC:            -436.333584
Entropy (-ST):   -1.249737
Local:          +13.001794
--------------------------
Free energy:   -635.759439
Extrapolated:  -635.134570

Fermi level: -5.42459

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.29515    0.04780
  0   319     -5.24686    0.03214
  0   320     -5.23087    0.02799
  0   321     -5.22408    0.02637

  1   318     -5.54137    0.33900
  1   319     -5.52051    0.32132
  1   320     -5.49997    0.30222
  1   321     -5.44092    0.24032



Forces in eV/Ang:
  0 O    -0.00000    0.00650    0.78093
  1 Mo    0.00000   -0.02149   -3.08070
  2 Mo    0.00000   -0.00328    2.34822
  3 O     2.47012    0.00108   -0.40994
  4 O    -2.47012    0.00108   -0.40994
  5 O     0.00000   -0.01765    2.32010
  6 O     0.00000    0.00156   -3.03720
  7 Mo    0.00000   -0.18058   -0.17267
  8 Mo   -0.00000    0.05513   -0.17018
  9 O     2.62396    0.01930   -0.23537
 10 O    -2.62396    0.01930   -0.23537
 11 O     0.00000   -0.03320    2.20429
 12 O    -0.00000    0.02760    0.01482
 13 Mo    0.00000   -0.17174   -0.01620
 14 Mo    0.00000    0.00325   -0.02156
 15 O    -0.01912    0.01471    0.03594
 16 O     0.01912    0.01471    0.03594
 17 O     0.00000   -0.05984    0.60959
 18 O     0.00000   -0.01054   -0.04226
 19 Mo   -0.00000    0.00669    0.11242
 20 Mo   -0.00000    0.04675   -1.43486
 21 O    -0.12523    0.16099    0.20760
 22 O     0.12523    0.16099    0.20760
 23 O     0.00000   -0.00356   -0.10366
 24 O     0.00000   -0.00275    0.77396
 25 Mo    0.00000   -0.00282   -3.11478
 26 Mo    0.00000   -0.00193    2.35856
 27 O     2.47434   -0.00072   -0.41108
 28 O    -2.47434   -0.00072   -0.41108
 29 O    -0.00000    0.00679    2.30213
 30 O     0.00000   -0.01755   -3.01674
 31 Mo   -0.00000    0.25967   -0.09155
 32 Mo    0.00000   -0.01285    0.01009
 33 O     2.61330   -0.03154   -0.25363
 34 O    -2.61330   -0.03154   -0.25363
 35 O    -0.00000    0.03174    2.21748
 36 O     0.00000   -0.04278    0.05103
 37 Mo   -0.00000    0.09310   -0.08518
 38 Mo    0.00000    0.00497   -0.02590
 39 O    -0.00725   -0.00774    0.03931
 40 O     0.00725   -0.00774    0.03931
 41 O    -0.00000    0.08490    0.13944
 42 O     0.00000   -0.01931   -0.02034
 43 Mo   -0.00000    0.02420    0.08694
 44 Mo   -0.00000    0.21784    4.26442
 45 O    -0.29800   -0.05292    0.25038
 46 O     0.29800   -0.05292    0.25038
 47 O     0.00000   -0.02372   -0.05692
 48 O     0.00000   -0.00217    0.76772
 49 Mo   -0.00000    0.01627   -3.09996
 50 Mo   -0.00000    0.00424    2.34053
 51 O     2.46891    0.00023   -0.41261
 52 O    -2.46891    0.00023   -0.41261
 53 O    -0.00000    0.01811    2.31224
 54 O    -0.00000    0.00643   -3.01243
 55 Mo    0.00000   -0.03079    0.13034
 56 Mo    0.00000   -0.01829   -0.04513
 57 O     2.60295    0.02491   -0.26454
 58 O    -2.60295    0.02491   -0.26454
 59 O     0.00000   -0.07482    2.43118
 60 O     0.00000    0.00205    0.01597
 61 Mo   -0.00000    0.02611   -0.01173
 62 Mo    0.00000    0.00163   -0.02165
 63 O     0.00248    0.00189    0.00657
 64 O    -0.00248    0.00189    0.00657
 65 O    -0.00000    0.08535   -0.09574
 66 O     0.00000    0.00023    0.02400
 67 Mo    0.00000   -0.02552    0.10624
 68 Mo    0.00000   -0.06210    0.20369
 69 O     0.01235   -0.06270   -0.00747
 70 O    -0.01235   -0.06270   -0.00747
 71 O     0.00000   -0.00791   -0.06849
 72 N     0.00000   -2.95860    3.74649
 73 N    -0.00000    1.01577    0.66119
 74 O    -0.00000    1.59235   -9.10122

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.734402   26.553630    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.084597   27.614149    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.313550   24.837752    ( 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  10:49:43  -2.00   +inf  -635.253054    4      1      
iter:   2  10:51:52  -2.54  -2.80  -635.805549    4      1      
iter:   3  10:54:02  -2.86  -2.19  -635.237289    3      1      
iter:   4  10:56:11  -3.15  -2.85  -635.209108    3      1      
iter:   5  10:58:21  -3.37  -3.45  -635.206114    3      1      
iter:   6  11:00:31  -3.50  -3.50  -635.204449    3      1      
iter:   7  11:02:37  -3.59  -3.53  -635.200135    3      1      
iter:   8  11:04:47  -3.76  -3.53  -635.200915    3      1      
iter:   9  11:06:57  -4.21  -3.85  -635.200231    3      1      
iter:  10  11:09:08  -4.61  -3.89  -635.201165    3      1      
iter:  11  11:11:18  -4.51  -3.84  -635.200657    3      1      
iter:  12  11:13:28  -4.92  -4.00  -635.200585    2      1      
iter:  13  11:15:38  -5.36  -4.02  -635.200803    3      1      
iter:  14  11:17:48  -5.27  -4.14  -635.200428    3      1      
iter:  15  11:19:58  -5.58  -4.47  -635.200931    2      1      
iter:  16  11:22:08  -5.62  -4.15  -635.199991    2      1      
iter:  17  11:24:17  -6.15  -4.12  -635.200406    2      1      
iter:  18  11:26:27  -6.30  -4.83  -635.200456    2      1      
iter:  19  11:28:36  -6.67  -4.82  -635.200498    2      1      
iter:  20  11:30:47  -6.81  -4.61  -635.200471    2      1      
iter:  21  11:32:57  -6.92  -4.91  -635.200348    2      1      
iter:  22  11:35:07  -7.05  -4.86  -635.200664    2      1      
iter:  23  11:37:18  -7.04  -4.51  -635.200380    2      1      
iter:  24  11:39:27  -7.20  -5.11  -635.200385    2      1      
iter:  25  11:41:33  -7.25  -5.20  -635.200382    2      1      
iter:  26  11:43:39  -7.67  -5.14  -635.200417    2      1      

Converged after 26 iterations.

Dipole moment: (-59.241708, -42.747432, -0.615325) |e|*Ang

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

Kinetic:       +205.985007
Potential:     -417.540152
External:        +0.000000
XC:            -436.019580
Entropy (-ST):   -1.249628
Local:          +12.999122
--------------------------
Free energy:   -635.825231
Extrapolated:  -635.200417

Fermi level: -5.44925

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.31984    0.04781
  0   319     -5.27171    0.03219
  0   320     -5.25582    0.02806
  0   321     -5.24983    0.02662

  1   318     -5.56600    0.33897
  1   319     -5.54518    0.32132
  1   320     -5.52430    0.30190
  1   321     -5.46555    0.24028



Forces in eV/Ang:
  0 O    -0.00000    0.00652    0.78182
  1 Mo    0.00000   -0.02138   -3.08158
  2 Mo    0.00000   -0.00329    2.34826
  3 O     2.46994    0.00108   -0.40976
  4 O    -2.46994    0.00108   -0.40976
  5 O     0.00000   -0.01754    2.32032
  6 O     0.00000    0.00156   -3.03760
  7 Mo    0.00000   -0.18055   -0.17266
  8 Mo   -0.00000    0.05527   -0.17103
  9 O     2.62406    0.01927   -0.23526
 10 O    -2.62406    0.01927   -0.23526
 11 O     0.00000   -0.03313    2.20413
 12 O    -0.00000    0.02858    0.01584
 13 Mo    0.00000   -0.17202   -0.01644
 14 Mo    0.00000    0.00290   -0.02059
 15 O    -0.01930    0.01453    0.03609
 16 O     0.01930    0.01453    0.03609
 17 O     0.00000   -0.05706    0.61082
 18 O     0.00000   -0.00985   -0.04278
 19 Mo   -0.00000    0.00717    0.11726
 20 Mo   -0.00000    0.03712   -1.42871
 21 O    -0.12637    0.16039    0.20614
 22 O     0.12637    0.16039    0.20614
 23 O     0.00000   -0.00467   -0.10820
 24 O     0.00000   -0.00273    0.77505
 25 Mo    0.00000   -0.00319   -3.11570
 26 Mo    0.00000   -0.00194    2.35864
 27 O     2.47419   -0.00072   -0.41091
 28 O    -2.47419   -0.00072   -0.41091
 29 O    -0.00000    0.00680    2.30236
 30 O     0.00000   -0.01758   -3.01725
 31 Mo   -0.00000    0.25961   -0.09140
 32 Mo    0.00000   -0.01277    0.00985
 33 O     2.61341   -0.03153   -0.25357
 34 O    -2.61341   -0.03153   -0.25357
 35 O    -0.00000    0.03165    2.21773
 36 O     0.00000   -0.04280    0.05139
 37 Mo   -0.00000    0.08707   -0.08762
 38 Mo    0.00000    0.00515   -0.02528
 39 O    -0.00701   -0.00745    0.03988
 40 O     0.00701   -0.00745    0.03988
 41 O    -0.00000    0.08186    0.17725
 42 O     0.00000   -0.01930   -0.02186
 43 Mo   -0.00000    0.02469    0.08955
 44 Mo   -0.00000    0.31894    4.17072
 45 O    -0.29894   -0.05097    0.26038
 46 O     0.29894   -0.05097    0.26038
 47 O     0.00000   -0.02377   -0.05835
 48 O     0.00000   -0.00221    0.76869
 49 Mo   -0.00000    0.01653   -3.10095
 50 Mo   -0.00000    0.00426    2.34055
 51 O     2.46875    0.00022   -0.41242
 52 O    -2.46875    0.00022   -0.41242
 53 O    -0.00000    0.01799    2.31242
 54 O    -0.00000    0.00641   -3.01279
 55 Mo    0.00000   -0.03073    0.13033
 56 Mo    0.00000   -0.01862   -0.04634
 57 O     2.60309    0.02498   -0.26446
 58 O    -2.60309    0.02498   -0.26446
 59 O     0.00000   -0.07482    2.43157
 60 O     0.00000    0.00110    0.01765
 61 Mo   -0.00000    0.03201   -0.01120
 62 Mo    0.00000    0.00198   -0.02189
 63 O     0.00275    0.00179    0.00696
 64 O    -0.00275    0.00179    0.00696
 65 O    -0.00000    0.08823   -0.09685
 66 O     0.00000    0.00034    0.02464
 67 Mo    0.00000   -0.01941    0.11441
 68 Mo    0.00000   -0.07432    0.20513
 69 O     0.02640   -0.05313   -0.02224
 70 O    -0.02640   -0.05313   -0.02224
 71 O     0.00000   -0.01229   -0.07398
 72 N     0.00000   -2.63206    4.72344
 73 N    -0.00000    0.63342   -0.61657
 74 O    -0.00000    1.59509   -8.75663

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.702225   26.529869    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.100029   27.578014    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.336088   24.829851    ( 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  11:48:24  -1.94   +inf  -635.298802    2      1      
iter:   2  11:50:34  -2.55  -3.34  -635.344679    3      1      
iter:   3  11:52:45  -2.89  -2.82  -635.305145    3      1      
iter:   4  11:54:55  -3.18  -3.51  -635.306282    3      1      
iter:   5  11:57:05  -3.42  -3.65  -635.306934    2      1      
iter:   6  11:59:15  -3.54  -3.64  -635.304105    3      1      
iter:   7  12:01:25  -3.41  -3.65  -635.303139    3      1      
iter:   8  12:03:35  -3.88  -3.73  -635.311647    3      1      
iter:   9  12:05:48  -4.07  -3.24  -635.302548    3      1      
iter:  10  12:07:58  -4.15  -3.63  -635.303476    2      1      
iter:  11  12:10:08  -4.51  -4.03  -635.303696    2      1      
iter:  12  12:12:18  -4.76  -4.00  -635.303819    2      1      
iter:  13  12:14:28  -5.20  -4.15  -635.304039    2      1      
iter:  14  12:16:34  -4.79  -4.08  -635.303240    3      1      
iter:  15  12:18:44  -5.42  -4.06  -635.304034    2      1      
iter:  16  12:20:55  -5.77  -4.28  -635.303676    2      1      
iter:  17  12:23:06  -5.99  -4.73  -635.303665    2      1      
iter:  18  12:25:17  -6.31  -4.75  -635.303657    2      1      
iter:  19  12:27:28  -5.84  -4.67  -635.303609    2      1      
iter:  20  12:29:38  -6.47  -4.98  -635.303675    2      1      
iter:  21  12:31:49  -6.91  -5.04  -635.303680    2      1      
iter:  22  12:33:59  -6.10  -5.02  -635.303696    2      1      
iter:  23  12:36:08  -6.71  -4.90  -635.303581    2      1      
iter:  24  12:38:14  -6.59  -4.85  -635.303680    2      1      
iter:  25  12:40:21  -6.45  -5.03  -635.303657    2      1      
iter:  26  12:42:27  -6.63  -5.34  -635.303658    2      1      
iter:  27  12:44:34  -7.59  -5.20  -635.303682    2      1      

Converged after 27 iterations.

Dipole moment: (-59.241790, -42.750599, -0.636603) |e|*Ang

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

Kinetic:       +205.043755
Potential:     -416.816865
External:        +0.000000
XC:            -435.909104
Entropy (-ST):   -1.249382
Local:          +13.003224
--------------------------
Free energy:   -635.928373
Extrapolated:  -635.303682

Fermi level: -5.46981

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.34029    0.04777
  0   319     -5.29205    0.03213
  0   320     -5.27652    0.02809
  0   321     -5.27176    0.02695

  1   318     -5.58659    0.33899
  1   319     -5.56573    0.32131
  1   320     -5.54474    0.30179
  1   321     -5.48597    0.24013



Forces in eV/Ang:
  0 O    -0.00000    0.00654    0.78274
  1 Mo    0.00000   -0.02132   -3.08288
  2 Mo    0.00000   -0.00330    2.34786
  3 O     2.46944    0.00109   -0.40976
  4 O    -2.46944    0.00109   -0.40976
  5 O     0.00000   -0.01743    2.32011
  6 O     0.00000    0.00154   -3.03833
  7 Mo    0.00000   -0.18053   -0.17292
  8 Mo   -0.00000    0.05536   -0.17164
  9 O     2.62421    0.01921   -0.23521
 10 O    -2.62421    0.01921   -0.23521
 11 O     0.00000   -0.03303    2.20409
 12 O    -0.00000    0.02896    0.01648
 13 Mo    0.00000   -0.17190   -0.01743
 14 Mo    0.00000    0.00243   -0.01975
 15 O    -0.01918    0.01441    0.03636
 16 O     0.01918    0.01441    0.03636
 17 O     0.00000   -0.05417    0.61315
 18 O     0.00000   -0.00943   -0.04350
 19 Mo   -0.00000    0.00806    0.12128
 20 Mo   -0.00000    0.02781   -1.42225
 21 O    -0.12722    0.15967    0.20508
 22 O     0.12722    0.15967    0.20508
 23 O     0.00000   -0.00537   -0.11214
 24 O     0.00000   -0.00273    0.77610
 25 Mo    0.00000   -0.00349   -3.11705
 26 Mo    0.00000   -0.00197    2.35827
 27 O     2.47371   -0.00071   -0.41093
 28 O    -2.47371   -0.00071   -0.41093
 29 O    -0.00000    0.00679    2.30218
 30 O     0.00000   -0.01757   -3.01807
 31 Mo   -0.00000    0.25953   -0.09152
 32 Mo    0.00000   -0.01268    0.00985
 33 O     2.61357   -0.03153   -0.25359
 34 O    -2.61357   -0.03153   -0.25359
 35 O    -0.00000    0.03161    2.21814
 36 O     0.00000   -0.04272    0.05120
 37 Mo   -0.00000    0.08330   -0.09057
 38 Mo    0.00000    0.00552   -0.02492
 39 O    -0.00680   -0.00718    0.04046
 40 O     0.00680   -0.00718    0.04046
 41 O    -0.00000    0.07513    0.20614
 42 O     0.00000   -0.01928   -0.02297
 43 Mo   -0.00000    0.02441    0.09264
 44 Mo   -0.00000    0.43828    4.08594
 45 O    -0.30073   -0.04925    0.26858
 46 O     0.30073   -0.04925    0.26858
 47 O     0.00000   -0.02423   -0.05919
 48 O     0.00000   -0.00224    0.76964
 49 Mo   -0.00000    0.01678   -3.10232
 50 Mo   -0.00000    0.00429    2.34013
 51 O     2.46827    0.00022   -0.41242
 52 O    -2.46827    0.00022   -0.41242
 53 O    -0.00000    0.01789    2.31226
 54 O    -0.00000    0.00637   -3.01349
 55 Mo    0.00000   -0.03064    0.13007
 56 Mo    0.00000   -0.01882   -0.04754
 57 O     2.60327    0.02505   -0.26448
 58 O    -2.60327    0.02505   -0.26448
 59 O     0.00000   -0.07483    2.43206
 60 O     0.00000    0.00023    0.01930
 61 Mo   -0.00000    0.03652   -0.01082
 62 Mo    0.00000    0.00205   -0.02218
 63 O     0.00295    0.00167    0.00740
 64 O    -0.00295    0.00167    0.00740
 65 O    -0.00000    0.09077   -0.09748
 66 O     0.00000    0.00064    0.02544
 67 Mo    0.00000   -0.01295    0.12273
 68 Mo    0.00000   -0.08657    0.20530
 69 O     0.03926   -0.04284   -0.04036
 70 O    -0.03926   -0.04284   -0.04036
 71 O     0.00000   -0.01697   -0.07927
 72 N     0.00000   -2.39357    4.91673
 73 N    -0.00000    0.28014   -1.03340
 74 O    -0.00000    1.36612   -8.39072

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.678251   26.509404    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.108360   27.541968    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.350653   24.815675    ( 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  12:49:19  -2.11   +inf  -635.585370    4      1      
iter:   2  12:51:29  -2.33  -2.53  -638.375599    4      1      
iter:   3  12:53:40  -2.78  -1.88  -635.446559    3      1      
iter:   4  12:55:50  -3.27  -3.14  -635.446191    3      1      
iter:   5  12:58:01  -3.53  -3.30  -635.440002    3      1      
iter:   6  13:00:12  -3.74  -3.21  -635.438783    3      1      
iter:   7  13:02:22  -3.59  -3.56  -635.437318    3      1      
iter:   8  13:04:32  -3.58  -3.63  -635.435478    3      1      
iter:   9  13:06:42  -4.02  -3.83  -635.438841    3      1      
iter:  10  13:08:52  -4.36  -3.50  -635.436491    3      1      
iter:  11  13:11:02  -4.96  -3.94  -635.436091    2      1      
iter:  12  13:13:13  -4.58  -4.01  -635.436682    3      1      
iter:  13  13:15:23  -4.70  -3.89  -635.435876    3      1      
iter:  14  13:17:33  -4.20  -3.95  -635.435823    3      1      
iter:  15  13:19:43  -4.95  -4.11  -635.436725    3      1      
iter:  16  13:21:54  -5.12  -3.97  -635.435545    3      1      
iter:  17  13:24:04  -4.77  -4.09  -635.435701    2      1      
iter:  18  13:26:14  -5.61  -4.35  -635.435786    3      1      
iter:  19  13:28:24  -6.23  -4.56  -635.435790    2      1      
iter:  20  13:30:34  -5.81  -4.54  -635.435796    2      1      
iter:  21  13:32:40  -6.09  -4.61  -635.436167    2      1      
iter:  22  13:34:46  -6.65  -4.41  -635.435718    2      1      
iter:  23  13:36:53  -7.07  -4.60  -635.435830    2      1      
iter:  24  13:38:59  -6.19  -4.92  -635.435885    2      1      
iter:  25  13:41:06  -7.07  -5.06  -635.435882    2      1      
iter:  26  13:43:12  -6.27  -5.16  -635.435880    2      1      
iter:  27  13:45:18  -7.14  -5.26  -635.435868    2      1      
iter:  28  13:47:24  -6.66  -5.25  -635.435966    2      1      
iter:  29  13:49:31  -7.62  -4.96  -635.435812    2      1      

Converged after 29 iterations.

Dipole moment: (-59.241744, -42.752085, -0.639431) |e|*Ang

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

Kinetic:       +205.641461
Potential:     -417.358313
External:        +0.000000
XC:            -436.099428
Entropy (-ST):   -1.249297
Local:          +13.005117
--------------------------
Free energy:   -636.060460
Extrapolated:  -635.435812

Fermi level: -5.47205

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.34304    0.04796
  0   319     -5.29363    0.03195
  0   320     -5.27854    0.02804
  0   321     -5.27517    0.02723

  1   318     -5.58863    0.33884
  1   319     -5.56823    0.32155
  1   320     -5.54657    0.30139
  1   321     -5.48861    0.24058



Forces in eV/Ang:
  0 O    -0.00000    0.00656    0.78241
  1 Mo    0.00000   -0.02134   -3.08245
  2 Mo    0.00000   -0.00331    2.34908
  3 O     2.47053    0.00110   -0.40933
  4 O    -2.47053    0.00110   -0.40933
  5 O     0.00000   -0.01740    2.32079
  6 O     0.00000    0.00152   -3.03766
  7 Mo    0.00000   -0.18049   -0.17224
  8 Mo   -0.00000    0.05534   -0.17069
  9 O     2.62434    0.01915   -0.23484
 10 O    -2.62434    0.01915   -0.23484
 11 O     0.00000   -0.03297    2.20393
 12 O    -0.00000    0.02868    0.01651
 13 Mo    0.00000   -0.17153   -0.01820
 14 Mo    0.00000    0.00184   -0.01882
 15 O    -0.01927    0.01436    0.03653
 16 O     0.01927    0.01436    0.03653
 17 O     0.00000   -0.05192    0.61615
 18 O     0.00000   -0.00919   -0.04427
 19 Mo   -0.00000    0.00971    0.12078
 20 Mo   -0.00000    0.02066   -1.41888
 21 O    -0.12777    0.15873    0.20539
 22 O     0.12777    0.15873    0.20539
 23 O     0.00000   -0.00433   -0.11270
 24 O     0.00000   -0.00272    0.77580
 25 Mo    0.00000   -0.00361   -3.11666
 26 Mo    0.00000   -0.00198    2.35950
 27 O     2.47479   -0.00070   -0.41052
 28 O    -2.47479   -0.00070   -0.41052
 29 O    -0.00000    0.00677    2.30279
 30 O     0.00000   -0.01766   -3.01733
 31 Mo   -0.00000    0.25945   -0.09072
 32 Mo    0.00000   -0.01258    0.01123
 33 O     2.61379   -0.03160   -0.25329
 34 O    -2.61379   -0.03160   -0.25329
 35 O    -0.00000    0.03158    2.21825
 36 O     0.00000   -0.04262    0.05034
 37 Mo   -0.00000    0.08366   -0.09202
 38 Mo    0.00000    0.00581   -0.02362
 39 O    -0.00714   -0.00714    0.04046
 40 O     0.00714   -0.00714    0.04046
 41 O    -0.00000    0.06873    0.21300
 42 O     0.00000   -0.01936   -0.02306
 43 Mo   -0.00000    0.02255    0.09383
 44 Mo   -0.00000    0.51952    3.94931
 45 O    -0.30086   -0.05138    0.27022
 46 O     0.30086   -0.05138    0.27022
 47 O     0.00000   -0.02581   -0.05583
 48 O     0.00000   -0.00225    0.76929
 49 Mo   -0.00000    0.01688   -3.10192
 50 Mo   -0.00000    0.00428    2.34131
 51 O     2.46934    0.00021   -0.41199
 52 O    -2.46934    0.00021   -0.41199
 53 O    -0.00000    0.01785    2.31306
 54 O    -0.00000    0.00640   -3.01276
 55 Mo    0.00000   -0.03054    0.13071
 56 Mo    0.00000   -0.01880   -0.04721
 57 O     2.60348    0.02512   -0.26418
 58 O    -2.60348    0.02512   -0.26418
 59 O     0.00000   -0.07484    2.43223
 60 O     0.00000   -0.00009    0.02020
 61 Mo   -0.00000    0.03699   -0.00995
 62 Mo    0.00000    0.00224   -0.02153
 63 O     0.00263    0.00180    0.00707
 64 O    -0.00263    0.00180    0.00707
 65 O    -0.00000    0.09199   -0.09707
 66 O     0.00000    0.00090    0.02563
 67 Mo    0.00000   -0.00585    0.12475
 68 Mo    0.00000   -0.09340    0.20057
 69 O     0.05009   -0.03093   -0.05652
 70 O    -0.05009   -0.03093   -0.05652
 71 O     0.00000   -0.02143   -0.08010
 72 N     0.00000   -2.33048    4.46997
 73 N    -0.00000    0.29715   -0.81871
 74 O    -0.00000    1.28689   -8.06176

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.665317   26.491177    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.110953   27.509438    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.361146   24.795323    ( 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  13:54:19  -2.26   +inf  -635.821006    4      1      
iter:   2  13:56:30  -2.37  -2.50  -638.150945    33     1      
iter:   3  13:58:39  -2.80  -1.90  -635.677107    3      1      
iter:   4  14:00:49  -3.23  -2.57  -635.620118    3      1      
iter:   5  14:02:59  -3.56  -2.94  -635.592629    4      1      
iter:   6  14:05:10  -3.62  -3.36  -635.586120    3      1      
iter:   7  14:07:20  -3.74  -3.46  -635.586255    3      1      
iter:   8  14:09:30  -3.62  -3.40  -635.581927    3      1      
iter:   9  14:11:40  -4.01  -3.86  -635.582974    3      1      
iter:  10  14:13:51  -4.38  -3.68  -635.581918    2      1      
iter:  11  14:16:01  -5.07  -3.90  -635.582136    3      1      
iter:  12  14:18:12  -4.78  -3.84  -635.582320    2      1      
iter:  13  14:20:18  -4.80  -3.89  -635.581326    3      1      
iter:  14  14:22:28  -5.09  -3.91  -635.582641    3      1      
iter:  15  14:24:39  -4.95  -3.80  -635.581110    3      1      
iter:  16  14:26:49  -5.49  -4.19  -635.581372    2      1      
iter:  17  14:28:59  -5.56  -4.48  -635.581206    2      1      
iter:  18  14:31:09  -6.00  -4.38  -635.581206    2      1      
iter:  19  14:33:20  -5.71  -4.47  -635.581383    3      1      
iter:  20  14:35:30  -6.28  -4.34  -635.581322    2      1      
iter:  21  14:37:40  -6.29  -4.78  -635.581134    2      1      
iter:  22  14:39:50  -7.12  -4.49  -635.581355    2      1      
iter:  23  14:42:00  -7.25  -4.92  -635.581318    2      1      
iter:  24  14:44:09  -6.93  -5.00  -635.581372    2      1      
iter:  25  14:46:14  -7.08  -4.92  -635.581331    2      1      
iter:  26  14:48:21  -7.55  -4.91  -635.581362    2      1      

Converged after 26 iterations.

Dipole moment: (-59.241595, -42.752684, -0.623547) |e|*Ang

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

Kinetic:       +207.481597
Potential:     -418.914210
External:        +0.000000
XC:            -436.524733
Entropy (-ST):   -1.248630
Local:          +13.000300
--------------------------
Free energy:   -636.205677
Extrapolated:  -635.581362

Fermi level: -5.45708

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.32761    0.04779
  0   319     -5.27752    0.03164
  0   320     -5.26340    0.02800
  0   321     -5.26159    0.02756

  1   318     -5.57369    0.33887
  1   319     -5.55298    0.32130
  1   320     -5.53201    0.30179
  1   321     -5.47331    0.24022



Forces in eV/Ang:
  0 O    -0.00000    0.00658    0.78265
  1 Mo    0.00000   -0.02136   -3.08200
  2 Mo    0.00000   -0.00331    2.34857
  3 O     2.46982    0.00111   -0.40941
  4 O    -2.46982    0.00111   -0.40941
  5 O     0.00000   -0.01733    2.31994
  6 O     0.00000    0.00150   -3.03790
  7 Mo    0.00000   -0.18057   -0.17313
  8 Mo   -0.00000    0.05524   -0.17095
  9 O     2.62398    0.01913   -0.23532
 10 O    -2.62398    0.01913   -0.23532
 11 O     0.00000   -0.03282    2.20334
 12 O    -0.00000    0.02804    0.01573
 13 Mo    0.00000   -0.17119   -0.02013
 14 Mo    0.00000    0.00121   -0.01971
 15 O    -0.01874    0.01459    0.03609
 16 O     0.01874    0.01459    0.03609
 17 O     0.00000   -0.05032    0.61751
 18 O     0.00000   -0.00938   -0.04514
 19 Mo   -0.00000    0.01019    0.11575
 20 Mo   -0.00000    0.01530   -1.42020
 21 O    -0.12666    0.15831    0.20646
 22 O     0.12666    0.15831    0.20646
 23 O     0.00000   -0.00244   -0.10635
 24 O     0.00000   -0.00272    0.77597
 25 Mo    0.00000   -0.00360   -3.11623
 26 Mo    0.00000   -0.00201    2.35894
 27 O     2.47407   -0.00069   -0.41061
 28 O    -2.47407   -0.00069   -0.41061
 29 O    -0.00000    0.00674    2.30190
 30 O     0.00000   -0.01760   -3.01750
 31 Mo   -0.00000    0.25944   -0.09160
 32 Mo    0.00000   -0.01246    0.01146
 33 O     2.61348   -0.03168   -0.25381
 34 O    -2.61348   -0.03168   -0.25381
 35 O    -0.00000    0.03166    2.21787
 36 O     0.00000   -0.04246    0.04882
 37 Mo   -0.00000    0.08593   -0.09417
 38 Mo    0.00000    0.00611   -0.02530
 39 O    -0.00726   -0.00714    0.03988
 40 O     0.00726   -0.00714    0.03988
 41 O    -0.00000    0.06444    0.20583
 42 O     0.00000   -0.01931   -0.02142
 43 Mo   -0.00000    0.02066    0.09333
 44 Mo   -0.00000    0.56599    3.72309
 45 O    -0.29829   -0.05787    0.26865
 46 O     0.29829   -0.05787    0.26865
 47 O     0.00000   -0.03087   -0.04634
 48 O     0.00000   -0.00225    0.76950
 49 Mo   -0.00000    0.01686   -3.10148
 50 Mo   -0.00000    0.00428    2.34078
 51 O     2.46862    0.00022   -0.41209
 52 O    -2.46862    0.00022   -0.41209
 53 O    -0.00000    0.01780    2.31229
 54 O    -0.00000    0.00632   -3.01298
 55 Mo    0.00000   -0.03041    0.12985
 56 Mo    0.00000   -0.01868   -0.04776
 57 O     2.60318    0.02515   -0.26473
 58 O    -2.60318    0.02515   -0.26473
 59 O     0.00000   -0.07493    2.43168
 60 O     0.00000    0.00014    0.01995
 61 Mo   -0.00000    0.03512   -0.01033
 62 Mo    0.00000    0.00226   -0.02273
 63 O     0.00291    0.00169    0.00636
 64 O    -0.00291    0.00169    0.00636
 65 O    -0.00000    0.09290   -0.09817
 66 O     0.00000    0.00116    0.02622
 67 Mo    0.00000    0.00287    0.11940
 68 Mo    0.00000   -0.09794    0.19356
 69 O     0.06319   -0.01607   -0.07283
 70 O    -0.06319   -0.01607   -0.07283
 71 O     0.00000   -0.02423   -0.07434
 72 N     0.00000   -2.68172    3.61137
 73 N    -0.00000    0.65199   -0.03422
 74 O    -0.00000    1.20500   -7.76192

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.658723   26.471140    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.110015   27.480037    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.369067   24.772590    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:53:09  -2.32   +inf  -636.177098    35     1      
iter:   2  14:55:19  -2.05  -2.30  -644.174023    4      1      
iter:   3  14:57:29  -2.52  -1.64  -635.738167    3      1      
iter:   4  14:59:34  -3.18  -2.98  -635.725969    3      1      
iter:   5  15:01:43  -3.32  -3.15  -635.718409    3      1      
iter:   6  15:03:53  -3.64  -2.93  -635.712685    2      1      
iter:   7  15:06:04  -3.87  -3.31  -635.707388    3      1      
iter:   8  15:08:14  -3.69  -3.55  -635.706542    3      1      
iter:   9  15:10:24  -3.86  -3.60  -635.704458    3      1      
iter:  10  15:12:34  -4.39  -3.57  -635.705891    3      1      
iter:  11  15:14:45  -4.88  -3.71  -635.705248    2      1      
iter:  12  15:16:55  -4.97  -3.90  -635.704753    3      1      
iter:  13  15:19:06  -4.98  -3.86  -635.705548    2      1      
iter:  14  15:21:16  -5.17  -3.81  -635.704198    3      1      
iter:  15  15:23:26  -5.41  -4.23  -635.704435    3      1      
iter:  16  15:25:35  -5.68  -4.41  -635.704065    2      1      
iter:  17  15:27:45  -6.06  -4.16  -635.704341    2      1      
iter:  18  15:29:54  -6.09  -4.56  -635.704294    2      1      
iter:  19  15:32:05  -6.44  -4.55  -635.704316    2      1      
iter:  20  15:34:15  -6.81  -4.72  -635.704372    2      1      
iter:  21  15:36:26  -6.95  -4.64  -635.704313    2      1      
iter:  22  15:38:36  -6.79  -4.85  -635.704590    2      1      
iter:  23  15:40:48  -7.27  -4.56  -635.704353    2      1      
iter:  24  15:42:58  -7.38  -5.09  -635.704385    2      1      
iter:  25  15:45:04  -7.57  -5.27  -635.704376    2      1      

Converged after 25 iterations.

Dipole moment: (-59.241386, -42.752094, -0.600703) |e|*Ang

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

Kinetic:       +209.648454
Potential:     -420.724382
External:        +0.000000
XC:            -436.994573
Entropy (-ST):   -1.248217
Local:          +12.990233
--------------------------
Free energy:   -636.328484
Extrapolated:  -635.704376

Fermi level: -5.43505

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.30581    0.04787
  0   319     -5.25450    0.03137
  0   320     -5.24084    0.02787
  0   321     -5.24066    0.02783

  1   318     -5.55161    0.33882
  1   319     -5.53111    0.32144
  1   320     -5.50995    0.30176
  1   321     -5.45144    0.24039



Forces in eV/Ang:
  0 O    -0.00000    0.00661    0.78129
  1 Mo    0.00000   -0.02139   -3.08173
  2 Mo    0.00000   -0.00333    2.34829
  3 O     2.47032    0.00114   -0.40967
  4 O    -2.47032    0.00114   -0.40967
  5 O     0.00000   -0.01732    2.32003
  6 O     0.00000    0.00147   -3.03775
  7 Mo    0.00000   -0.18057   -0.17297
  8 Mo   -0.00000    0.05512   -0.17017
  9 O     2.62413    0.01911   -0.23504
 10 O    -2.62413    0.01911   -0.23504
 11 O     0.00000   -0.03273    2.20348
 12 O    -0.00000    0.02733    0.01534
 13 Mo    0.00000   -0.17080   -0.02092
 14 Mo    0.00000    0.00057   -0.01927
 15 O    -0.01846    0.01479    0.03636
 16 O     0.01846    0.01479    0.03636
 17 O     0.00000   -0.04858    0.61890
 18 O     0.00000   -0.00969   -0.04554
 19 Mo   -0.00000    0.01218    0.10941
 20 Mo   -0.00000    0.00952   -1.42344
 21 O    -0.12580    0.15753    0.20961
 22 O     0.12580    0.15753    0.20961
 23 O     0.00000   -0.00081   -0.10156
 24 O     0.00000   -0.00273    0.77454
 25 Mo    0.00000   -0.00359   -3.11599
 26 Mo    0.00000   -0.00204    2.35866
 27 O     2.47456   -0.00069   -0.41089
 28 O    -2.47456   -0.00069   -0.41089
 29 O    -0.00000    0.00673    2.30192
 30 O     0.00000   -0.01763   -3.01720
 31 Mo   -0.00000    0.25935   -0.09139
 32 Mo    0.00000   -0.01234    0.01266
 33 O     2.61371   -0.03177   -0.25361
 34 O    -2.61371   -0.03177   -0.25361
 35 O    -0.00000    0.03173    2.21816
 36 O     0.00000   -0.04237    0.04743
 37 Mo   -0.00000    0.08956   -0.09410
 38 Mo    0.00000    0.00648   -0.02440
 39 O    -0.00776   -0.00724    0.03980
 40 O     0.00776   -0.00724    0.03980
 41 O    -0.00000    0.06211    0.19252
 42 O     0.00000   -0.01876   -0.01978
 43 Mo   -0.00000    0.01713    0.09151
 44 Mo   -0.00000    0.57859    3.39025
 45 O    -0.29376   -0.06676    0.26624
 46 O     0.29376   -0.06676    0.26624
 47 O     0.00000   -0.03602   -0.03904
 48 O     0.00000   -0.00223    0.76811
 49 Mo   -0.00000    0.01683   -3.10119
 50 Mo   -0.00000    0.00428    2.34051
 51 O     2.46911    0.00022   -0.41235
 52 O    -2.46911    0.00022   -0.41235
 53 O    -0.00000    0.01778    2.31247
 54 O    -0.00000    0.00631   -3.01276
 55 Mo    0.00000   -0.03027    0.12999
 56 Mo    0.00000   -0.01852   -0.04728
 57 O     2.60338    0.02518   -0.26455
 58 O    -2.60338    0.02518   -0.26455
 59 O     0.00000   -0.07500    2.43178
 60 O     0.00000    0.00058    0.01995
 61 Mo   -0.00000    0.03148   -0.00861
 62 Mo    0.00000    0.00225   -0.02200
 63 O     0.00277    0.00174    0.00615
 64 O    -0.00277    0.00174    0.00615
 65 O    -0.00000    0.09268   -0.09831
 66 O     0.00000    0.00093    0.02714
 67 Mo   -0.00000    0.01285    0.10759
 68 Mo    0.00000   -0.09940    0.18129
 69 O     0.07822    0.00073   -0.08940
 70 O    -0.07822    0.00073   -0.08940
 71 O     0.00000   -0.02651   -0.07037
 72 N     0.00000   -2.88722    2.92950
 73 N    -0.00000    0.93565    0.71520
 74 O    -0.00000    1.19636   -7.35266

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.663277   26.455550    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.104134   27.460483    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.373917   24.747715    ( 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  15:49:53  -2.42   +inf  -636.285372    36     1      
iter:   2  15:52:03  -2.08  -2.31  -643.678545    34     1      
iter:   3  15:54:13  -2.56  -1.66  -635.847167    3      1      
iter:   4  15:56:23  -3.19  -2.88  -635.844204    3      1      
iter:   5  15:58:33  -3.33  -2.92  -635.818696    3      1      
iter:   6  16:00:42  -3.54  -2.99  -635.813513    3      1      
iter:   7  16:02:53  -3.80  -3.30  -635.809277    3      1      
iter:   8  16:04:58  -3.89  -3.49  -635.808568    3      1      
iter:   9  16:07:07  -3.87  -3.47  -635.805219    3      1      
iter:  10  16:09:18  -4.35  -3.53  -635.806542    3      1      
iter:  11  16:11:27  -4.73  -3.71  -635.805539    3      1      
iter:  12  16:13:37  -4.84  -3.98  -635.805595    3      1      
iter:  13  16:15:46  -4.83  -3.97  -635.804877    3      1      
iter:  14  16:17:56  -5.23  -4.19  -635.805083    2      1      
iter:  15  16:20:05  -5.66  -4.23  -635.804865    2      1      
iter:  16  16:22:15  -5.98  -4.28  -635.804672    2      1      
iter:  17  16:24:25  -6.14  -4.11  -635.805315    3      1      
iter:  18  16:26:30  -6.13  -4.27  -635.805015    2      1      
iter:  19  16:28:40  -6.35  -4.62  -635.805090    2      1      
iter:  20  16:30:50  -6.49  -4.68  -635.805142    2      1      
iter:  21  16:33:00  -6.87  -4.60  -635.805099    2      1      
iter:  22  16:35:10  -6.91  -4.71  -635.805104    2      1      
iter:  23  16:37:17  -7.02  -4.79  -635.804929    2      1      
iter:  24  16:39:22  -7.52  -4.74  -635.805117    2      1      

Converged after 24 iterations.

Dipole moment: (-59.241117, -42.750862, -0.567520) |e|*Ang

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

Kinetic:       +212.513495
Potential:     -423.100631
External:        +0.000000
XC:            -437.573311
Entropy (-ST):   -1.247514
Local:          +12.979088
--------------------------
Free energy:   -636.428873
Extrapolated:  -635.805117

Fermi level: -5.40345

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.27388    0.04775
  0   319     -5.22190    0.03111
  0   320     -5.21009    0.02808
  0   321     -5.20859    0.02771

  1   318     -5.52009    0.33889
  1   319     -5.49940    0.32134
  1   320     -5.47872    0.30213
  1   321     -5.41959    0.24012



Forces in eV/Ang:
  0 O    -0.00000    0.00664    0.78054
  1 Mo    0.00000   -0.02144   -3.08179
  2 Mo    0.00000   -0.00332    2.34729
  3 O     2.46992    0.00114   -0.41019
  4 O    -2.46992    0.00114   -0.41019
  5 O     0.00000   -0.01731    2.31906
  6 O     0.00000    0.00145   -3.03809
  7 Mo    0.00000   -0.18065   -0.17368
  8 Mo   -0.00000    0.05496   -0.16987
  9 O     2.62405    0.01912   -0.23538
 10 O    -2.62405    0.01912   -0.23538
 11 O     0.00000   -0.03260    2.20314
 12 O    -0.00000    0.02648    0.01433
 13 Mo    0.00000   -0.17053   -0.02189
 14 Mo    0.00000   -0.00005   -0.01988
 15 O    -0.01781    0.01510    0.03632
 16 O     0.01781    0.01510    0.03632
 17 O     0.00000   -0.04752    0.61932
 18 O     0.00000   -0.01012   -0.04542
 19 Mo   -0.00000    0.01285    0.10060
 20 Mo    0.00000    0.00624   -1.43011
 21 O    -0.12393    0.15705    0.21228
 22 O     0.12393    0.15705    0.21228
 23 O     0.00000    0.00123   -0.09297
 24 O     0.00000   -0.00271    0.77366
 25 Mo    0.00000   -0.00348   -3.11607
 26 Mo    0.00000   -0.00206    2.35758
 27 O     2.47413   -0.00066   -0.41142
 28 O    -2.47413   -0.00066   -0.41142
 29 O    -0.00000    0.00672    2.30088
 30 O     0.00000   -0.01758   -3.01745
 31 Mo   -0.00000    0.25933   -0.09210
 32 Mo    0.00000   -0.01222    0.01337
 33 O     2.61370   -0.03186   -0.25400
 34 O    -2.61370   -0.03186   -0.25400
 35 O    -0.00000    0.03185    2.21797
 36 O     0.00000   -0.04224    0.04574
 37 Mo   -0.00000    0.09416   -0.09388
 38 Mo    0.00000    0.00673   -0.02494
 39 O    -0.00800   -0.00736    0.03929
 40 O     0.00800   -0.00736    0.03929
 41 O    -0.00000    0.06142    0.17120
 42 O     0.00000   -0.01855   -0.01737
 43 Mo   -0.00000    0.01414    0.08840
 44 Mo   -0.00000    0.55478    2.95923
 45 O    -0.28622   -0.07914    0.26171
 46 O     0.28622   -0.07914    0.26171
 47 O     0.00000   -0.04326   -0.02743
 48 O     0.00000   -0.00223    0.76734
 49 Mo   -0.00000    0.01671   -3.10127
 50 Mo   -0.00000    0.00425    2.33949
 51 O     2.46864    0.00022   -0.41290
 52 O    -2.46864    0.00022   -0.41290
 53 O    -0.00000    0.01776    2.31153
 54 O    -0.00000    0.00623   -3.01308
 55 Mo    0.00000   -0.03014    0.12932
 56 Mo    0.00000   -0.01830   -0.04704
 57 O     2.60336    0.02520   -0.26498
 58 O    -2.60336    0.02520   -0.26498
 59 O     0.00000   -0.07510    2.43136
 60 O     0.00000    0.00130    0.01910
 61 Mo   -0.00000    0.02676   -0.00750
 62 Mo    0.00000    0.00228   -0.02218
 63 O     0.00299    0.00171    0.00560
 64 O    -0.00299    0.00171    0.00560
 65 O    -0.00000    0.09238   -0.09924
 66 O     0.00000    0.00089    0.02806
 67 Mo   -0.00000    0.02346    0.09184
 68 Mo    0.00000   -0.09982    0.16813
 69 O     0.09497    0.01958   -0.10411
 70 O    -0.09497    0.01958   -0.10411
 71 O     0.00000   -0.02731   -0.06195
 72 N     0.00000   -3.31913    1.90921
 73 N    -0.00000    1.31232    1.80554
 74 O    -0.00000    1.21692   -6.87961

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.670126   26.437050    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.095570   27.446034    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.380047   24.725857    ( 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  16:44:11  -2.47   +inf  -636.170434    4      1      
iter:   2  16:46:21  -2.20  -2.38  -642.299974    4      1      
iter:   3  16:48:31  -2.63  -1.70  -635.888984    3      1      
iter:   4  16:50:40  -3.15  -3.03  -635.874362    3      1      
iter:   5  16:52:50  -3.51  -2.99  -635.872811    3      1      
iter:   6  16:55:01  -3.62  -3.27  -635.865296    3      1      
iter:   7  16:57:10  -3.85  -3.48  -635.863398    3      1      
iter:   8  16:59:21  -3.99  -3.66  -635.864627    3      1      
iter:   9  17:01:31  -4.07  -3.57  -635.862034    2      1      
iter:  10  17:03:41  -4.46  -3.80  -635.863257    3      1      
iter:  11  17:05:50  -4.90  -3.83  -635.862214    3      1      
iter:  12  17:08:01  -5.16  -3.93  -635.862183    2      1      
iter:  13  17:10:10  -5.31  -4.09  -635.862497    3      1      
iter:  14  17:12:21  -5.34  -4.03  -635.862221    2      1      
iter:  15  17:14:30  -5.49  -4.24  -635.862635    2      1      
iter:  16  17:16:41  -5.93  -4.13  -635.862238    2      1      
iter:  17  17:18:51  -6.19  -4.49  -635.862251    2      1      
iter:  18  17:21:01  -6.68  -4.51  -635.862317    2      1      
iter:  19  17:23:11  -6.39  -4.42  -635.862048    2      1      
iter:  20  17:25:22  -6.48  -4.58  -635.862145    2      1      
iter:  21  17:27:32  -6.73  -4.79  -635.862069    2      1      
iter:  22  17:29:41  -7.16  -4.72  -635.862215    2      1      
iter:  23  17:31:47  -7.26  -4.87  -635.862246    2      1      
iter:  24  17:33:53  -7.20  -4.71  -635.862048    2      1      
iter:  25  17:36:00  -7.09  -4.50  -635.862221    2      1      
iter:  26  17:38:05  -7.90  -5.04  -635.862174    2      1      

Converged after 26 iterations.

Dipole moment: (-59.240908, -42.749256, -0.539406) |e|*Ang

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

Kinetic:       +214.492076
Potential:     -424.740138
External:        +0.000000
XC:            -437.959505
Entropy (-ST):   -1.247244
Local:          +12.969015
--------------------------
Free energy:   -636.485796
Extrapolated:  -635.862174

Fermi level: -5.37623

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.24693    0.04786
  0   319     -5.19409    0.03095
  0   320     -5.18351    0.02824
  0   321     -5.18069    0.02755

  1   318     -5.49278    0.33881
  1   319     -5.47231    0.32147
  1   320     -5.45137    0.30199
  1   321     -5.39262    0.24039



Forces in eV/Ang:
  0 O    -0.00000    0.00665    0.77947
  1 Mo    0.00000   -0.02144   -3.08013
  2 Mo    0.00000   -0.00333    2.34804
  3 O     2.47071    0.00116   -0.40996
  4 O    -2.47071    0.00116   -0.40996
  5 O     0.00000   -0.01732    2.31969
  6 O     0.00000    0.00144   -3.03708
  7 Mo    0.00000   -0.18062   -0.17305
  8 Mo   -0.00000    0.05482   -0.16883
  9 O     2.62397    0.01913   -0.23511
 10 O    -2.62397    0.01913   -0.23511
 11 O     0.00000   -0.03254    2.20301
 12 O    -0.00000    0.02580    0.01394
 13 Mo    0.00000   -0.17048   -0.02227
 14 Mo    0.00000   -0.00056   -0.01986
 15 O    -0.01767    0.01523    0.03626
 16 O     0.01767    0.01523    0.03626
 17 O     0.00000   -0.04637    0.61953
 18 O     0.00000   -0.01043   -0.04492
 19 Mo   -0.00000    0.01489    0.09257
 20 Mo    0.00000    0.00263   -1.43577
 21 O    -0.12280    0.15656    0.21339
 22 O     0.12280    0.15656    0.21339
 23 O     0.00000    0.00213   -0.08719
 24 O     0.00000   -0.00270    0.77250
 25 Mo    0.00000   -0.00343   -3.11442
 26 Mo    0.00000   -0.00207    2.35834
 27 O     2.47490   -0.00066   -0.41120
 28 O    -2.47490   -0.00066   -0.41120
 29 O    -0.00000    0.00671    2.30143
 30 O     0.00000   -0.01763   -3.01630
 31 Mo   -0.00000    0.25922   -0.09138
 32 Mo    0.00000   -0.01209    0.01472
 33 O     2.61369   -0.03195   -0.25377
 34 O    -2.61369   -0.03195   -0.25377
 35 O    -0.00000    0.03197    2.21802
 36 O     0.00000   -0.04217    0.04482
 37 Mo   -0.00000    0.09795   -0.09291
 38 Mo    0.00000    0.00695   -0.02406
 39 O    -0.00863   -0.00750    0.03862
 40 O     0.00863   -0.00750    0.03862
 41 O    -0.00000    0.06169    0.15372
 42 O     0.00000   -0.01806   -0.01642
 43 Mo   -0.00000    0.00985    0.08405
 44 Mo   -0.00000    0.52255    2.50217
 45 O    -0.27838   -0.09070    0.25799
 46 O     0.27838   -0.09070    0.25799
 47 O     0.00000   -0.04977   -0.01843
 48 O     0.00000   -0.00222    0.76626
 49 Mo   -0.00000    0.01663   -3.09959
 50 Mo   -0.00000    0.00423    2.34023
 51 O     2.46941    0.00023   -0.41267
 52 O    -2.46941    0.00023   -0.41267
 53 O    -0.00000    0.01776    2.31225
 54 O    -0.00000    0.00623   -3.01203
 55 Mo    0.00000   -0.03003    0.12995
 56 Mo    0.00000   -0.01815   -0.04609
 57 O     2.60333    0.02523   -0.26478
 58 O    -2.60333    0.02523   -0.26478
 59 O     0.00000   -0.07519    2.43131
 60 O     0.00000    0.00202    0.01878
 61 Mo   -0.00000    0.02263   -0.00562
 62 Mo    0.00000    0.00239   -0.02179
 63 O     0.00258    0.00186    0.00480
 64 O    -0.00258    0.00186    0.00480
 65 O    -0.00000    0.09238   -0.10012
 66 O     0.00000    0.00055    0.02855
 67 Mo   -0.00000    0.03399    0.07584
 68 Mo    0.00000   -0.10101    0.15568
 69 O     0.11320    0.03833   -0.11865
 70 O    -0.11320    0.03833   -0.11865
 71 O     0.00000   -0.02754   -0.05619
 72 N     0.00000   -3.52719    1.76430
 73 N    -0.00000    1.42601    2.01514
 74 O    -0.00000    1.25917   -6.41787

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.677920   26.419063    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.084731   27.435184    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.388546   24.706145    ( 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  17:42:55  -2.49   +inf  -636.029465    4      1      
iter:   2  17:45:02  -2.53  -2.58  -638.333368    3      1      
iter:   3  17:47:10  -2.95  -1.92  -635.909351    3      1      
iter:   4  17:49:20  -3.44  -3.22  -635.909268    2      1      
iter:   5  17:51:30  -3.60  -3.29  -635.902693    3      1      
iter:   6  17:53:40  -3.82  -3.17  -635.901380    3      1      
iter:   7  17:55:51  -4.04  -3.62  -635.901174    2      1      
iter:   8  17:58:02  -4.05  -3.68  -635.900017    2      1      
iter:   9  18:00:12  -4.27  -3.98  -635.900956    2      1      
iter:  10  18:02:22  -4.46  -3.78  -635.899254    2      1      
iter:  11  18:04:32  -5.04  -3.73  -635.899663    3      1      
iter:  12  18:06:42  -5.31  -4.07  -635.899644    2      1      
iter:  13  18:08:52  -5.32  -4.16  -635.899761    3      1      
iter:  14  18:11:03  -5.38  -4.15  -635.900044    2      1      
iter:  15  18:13:13  -5.67  -4.16  -635.899752    2      1      
iter:  16  18:15:23  -5.79  -4.45  -635.900103    2      1      
iter:  17  18:17:29  -6.21  -4.24  -635.899513    2      1      
iter:  18  18:19:39  -6.59  -4.31  -635.899610    2      1      
iter:  19  18:21:50  -6.38  -4.64  -635.899539    2      1      
iter:  20  18:24:00  -6.71  -4.50  -635.899553    2      1      
iter:  21  18:26:09  -7.05  -4.66  -635.899732    2      1      
iter:  22  18:28:16  -7.47  -5.10  -635.899707    2      1      

Converged after 22 iterations.

Dipole moment: (-59.240736, -42.747749, -0.512613) |e|*Ang

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

Kinetic:       +216.133406
Potential:     -426.098241
External:        +0.000000
XC:            -438.266631
Entropy (-ST):   -1.246952
Local:          +12.955235
--------------------------
Free energy:   -636.523183
Extrapolated:  -635.899707

Fermi level: -5.35019

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.22092    0.04787
  0   319     -5.16761    0.03083
  0   320     -5.15811    0.02839
  0   321     -5.15406    0.02741

  1   318     -5.46670    0.33878
  1   319     -5.44631    0.32149
  1   320     -5.42535    0.30201
  1   321     -5.36664    0.24045



Forces in eV/Ang:
  0 O    -0.00000    0.00667    0.77874
  1 Mo    0.00000   -0.02143   -3.07834
  2 Mo    0.00000   -0.00333    2.34891
  3 O     2.47097    0.00117   -0.40988
  4 O    -2.47097    0.00117   -0.40988
  5 O     0.00000   -0.01732    2.31928
  6 O     0.00000    0.00142   -3.03679
  7 Mo    0.00000   -0.18060   -0.17368
  8 Mo   -0.00000    0.05471   -0.16892
  9 O     2.62388    0.01914   -0.23521
 10 O    -2.62388    0.01914   -0.23521
 11 O     0.00000   -0.03246    2.20265
 12 O    -0.00000    0.02532    0.01355
 13 Mo    0.00000   -0.17045   -0.02265
 14 Mo    0.00000   -0.00104   -0.01958
 15 O    -0.01738    0.01549    0.03642
 16 O     0.01738    0.01549    0.03642
 17 O     0.00000   -0.04477    0.61937
 18 O     0.00000   -0.01075   -0.04495
 19 Mo   -0.00000    0.01494    0.08529
 20 Mo    0.00000   -0.00196   -1.43870
 21 O    -0.12143    0.15593    0.21550
 22 O     0.12143    0.15593    0.21550
 23 O     0.00000    0.00320   -0.07981
 24 O     0.00000   -0.00270    0.77170
 25 Mo    0.00000   -0.00341   -3.11263
 26 Mo    0.00000   -0.00208    2.35922
 27 O     2.47515   -0.00065   -0.41113
 28 O    -2.47515   -0.00065   -0.41113
 29 O    -0.00000    0.00670    2.30098
 30 O     0.00000   -0.01758   -3.01591
 31 Mo   -0.00000    0.25914   -0.09194
 32 Mo    0.00000   -0.01197    0.01491
 33 O     2.61365   -0.03202   -0.25390
 34 O    -2.61365   -0.03202   -0.25390
 35 O    -0.00000    0.03202    2.21768
 36 O     0.00000   -0.04210    0.04394
 37 Mo   -0.00000    0.10079   -0.09193
 38 Mo    0.00000    0.00701   -0.02332
 39 O    -0.00899   -0.00772    0.03842
 40 O     0.00899   -0.00772    0.03842
 41 O    -0.00000    0.06250    0.13851
 42 O     0.00000   -0.01767   -0.01515
 43 Mo   -0.00000    0.00840    0.07971
 44 Mo   -0.00000    0.48631    2.01380
 45 O    -0.27112   -0.10082    0.25872
 46 O     0.27112   -0.10082    0.25872
 47 O     0.00000   -0.05536   -0.00855
 48 O     0.00000   -0.00221    0.76553
 49 Mo   -0.00000    0.01655   -3.09780
 50 Mo   -0.00000    0.00420    2.34112
 51 O     2.46965    0.00022   -0.41259
 52 O    -2.46965    0.00022   -0.41259
 53 O    -0.00000    0.01774    2.31187
 54 O    -0.00000    0.00616   -3.01169
 55 Mo    0.00000   -0.02994    0.12923
 56 Mo    0.00000   -0.01806   -0.04626
 57 O     2.60329    0.02524   -0.26494
 58 O    -2.60329    0.02524   -0.26494
 59 O     0.00000   -0.07524    2.43094
 60 O     0.00000    0.00270    0.01840
 61 Mo   -0.00000    0.01894   -0.00350
 62 Mo    0.00000    0.00262   -0.02124
 63 O     0.00267    0.00195    0.00441
 64 O    -0.00267    0.00195    0.00441
 65 O    -0.00000    0.09291   -0.10199
 66 O     0.00000    0.00066    0.02911
 67 Mo   -0.00000    0.04344    0.06208
 68 Mo    0.00000   -0.10359    0.14595
 69 O     0.13188    0.05703   -0.13055
 70 O    -0.13188    0.05703   -0.13055
 71 O     0.00000   -0.02892   -0.04947
 72 N     0.00000   -3.49179    1.60376
 73 N    -0.00000    1.48517    2.09891
 74 O    -0.00000    1.30580   -5.95340

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.683983   26.400084    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.075164   27.423305    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.399638   24.687354    ( 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  18:33:06  -2.50   +inf  -636.015280    3      1      
iter:   2  18:35:16  -2.68  -2.67  -637.503176    3      1      
iter:   3  18:37:26  -3.09  -2.02  -635.938684    3      1      
iter:   4  18:39:37  -3.54  -3.21  -635.940752    3      1      
iter:   5  18:41:46  -3.75  -3.28  -635.933287    3      1      
iter:   6  18:43:57  -3.90  -3.31  -635.932401    3      1      
iter:   7  18:46:07  -4.06  -3.69  -635.932297    2      1      
iter:   8  18:48:17  -4.12  -3.77  -635.931389    2      1      
iter:   9  18:50:28  -4.37  -4.03  -635.932174    2      1      
iter:  10  18:52:38  -4.61  -3.84  -635.930582    2      1      
iter:  11  18:54:48  -5.19  -3.73  -635.931141    3      1      
iter:  12  18:56:58  -5.42  -4.11  -635.931039    2      1      
iter:  13  18:59:09  -5.34  -4.21  -635.931226    3      1      
iter:  14  19:01:18  -5.52  -4.18  -635.931408    2      1      
iter:  15  19:03:28  -5.77  -4.26  -635.931177    2      1      
iter:  16  19:05:38  -5.86  -4.54  -635.931521    2      1      
iter:  17  19:07:49  -6.26  -4.28  -635.930930    2      1      
iter:  18  19:09:58  -6.55  -4.31  -635.931037    2      1      
iter:  19  19:12:08  -6.40  -4.68  -635.931009    2      1      
iter:  20  19:14:18  -6.85  -4.57  -635.931057    2      1      
iter:  21  19:16:28  -7.18  -4.81  -635.931147    2      1      
iter:  22  19:18:37  -7.52  -5.27  -635.931133    2      1      

Converged after 22 iterations.

Dipole moment: (-59.240587, -42.746766, -0.489288) |e|*Ang

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

Kinetic:       +217.477468
Potential:     -427.210406
External:        +0.000000
XC:            -438.512568
Entropy (-ST):   -1.246715
Local:          +12.937731
--------------------------
Free energy:   -636.554491
Extrapolated:  -635.931133

Fermi level: -5.32776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.19854    0.04789
  0   319     -5.14482    0.03074
  0   320     -5.13632    0.02855
  0   321     -5.13109    0.02728

  1   318     -5.44424    0.33876
  1   319     -5.42391    0.32153
  1   320     -5.40289    0.30199
  1   321     -5.34425    0.24051



Forces in eV/Ang:
  0 O    -0.00000    0.00668    0.77790
  1 Mo    0.00000   -0.02139   -3.07757
  2 Mo    0.00000   -0.00333    2.34908
  3 O     2.47126    0.00118   -0.40989
  4 O    -2.47126    0.00118   -0.40989
  5 O     0.00000   -0.01731    2.31926
  6 O     0.00000    0.00140   -3.03649
  7 Mo    0.00000   -0.18057   -0.17364
  8 Mo   -0.00000    0.05461   -0.16851
  9 O     2.62385    0.01916   -0.23516
 10 O    -2.62385    0.01916   -0.23516
 11 O     0.00000   -0.03238    2.20256
 12 O    -0.00000    0.02501    0.01326
 13 Mo    0.00000   -0.17062   -0.02308
 14 Mo    0.00000   -0.00145   -0.01972
 15 O    -0.01715    0.01561    0.03652
 16 O     0.01715    0.01561    0.03652
 17 O     0.00000   -0.04287    0.61948
 18 O     0.00000   -0.01088   -0.04486
 19 Mo   -0.00000    0.01556    0.07966
 20 Mo    0.00000   -0.00701   -1.44120
 21 O    -0.12043    0.15545    0.21667
 22 O     0.12043    0.15545    0.21667
 23 O     0.00000    0.00350   -0.07378
 24 O     0.00000   -0.00268    0.77082
 25 Mo    0.00000   -0.00342   -3.11187
 26 Mo    0.00000   -0.00210    2.35938
 27 O     2.47543   -0.00064   -0.41115
 28 O    -2.47543   -0.00064   -0.41115
 29 O    -0.00000    0.00670    2.30092
 30 O     0.00000   -0.01759   -3.01552
 31 Mo   -0.00000    0.25906   -0.09181
 32 Mo    0.00000   -0.01183    0.01562
 33 O     2.61367   -0.03208   -0.25389
 34 O    -2.61367   -0.03208   -0.25389
 35 O    -0.00000    0.03207    2.21772
 36 O     0.00000   -0.04206    0.04323
 37 Mo   -0.00000    0.10273   -0.09119
 38 Mo    0.00000    0.00724   -0.02264
 39 O    -0.00940   -0.00779    0.03821
 40 O     0.00940   -0.00779    0.03821
 41 O    -0.00000    0.06299    0.12671
 42 O     0.00000   -0.01734   -0.01442
 43 Mo   -0.00000    0.00646    0.07617
 44 Mo   -0.00000    0.45534    1.52264
 45 O    -0.26431   -0.11031    0.25961
 46 O     0.26431   -0.11031    0.25961
 47 O     0.00000   -0.06128    0.00044
 48 O     0.00000   -0.00221    0.76471
 49 Mo   -0.00000    0.01650   -3.09707
 50 Mo   -0.00000    0.00419    2.34129
 51 O     2.46991    0.00022   -0.41261
 52 O    -2.46991    0.00022   -0.41261
 53 O    -0.00000    0.01772    2.31186
 54 O    -0.00000    0.00613   -3.01134
 55 Mo    0.00000   -0.02986    0.12926
 56 Mo    0.00000   -0.01799   -0.04591
 57 O     2.60332    0.02527   -0.26496
 58 O    -2.60332    0.02527   -0.26496
 59 O     0.00000   -0.07528    2.43095
 60 O     0.00000    0.00324    0.01823
 61 Mo   -0.00000    0.01616   -0.00120
 62 Mo    0.00000    0.00265   -0.02101
 63 O     0.00257    0.00205    0.00404
 64 O    -0.00257    0.00205    0.00404
 65 O    -0.00000    0.09378   -0.10368
 66 O     0.00000    0.00075    0.02958
 67 Mo   -0.00000    0.05293    0.04978
 68 Mo    0.00000   -0.10801    0.13642
 69 O     0.15243    0.07666   -0.14601
 70 O    -0.15243    0.07666   -0.14601
 71 O     0.00000   -0.02962   -0.04420
 72 N     0.00000   -3.37130    1.81530
 73 N    -0.00000    1.32123    1.96492
 74 O    -0.00000    1.37943   -5.51004

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.691017   26.383401    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.062935   27.414932    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.413329   24.669742    ( 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  19:23:28  -2.49   +inf  -636.012254    3      1      
iter:   2  19:25:38  -2.77  -2.75  -637.052955    3      1      
iter:   3  19:27:47  -3.16  -2.10  -635.959998    3      1      
iter:   4  19:29:53  -3.55  -3.22  -635.962408    3      1      
iter:   5  19:32:02  -3.76  -3.33  -635.955953    3      1      
iter:   6  19:34:13  -3.91  -3.42  -635.955300    3      1      
iter:   7  19:36:24  -4.07  -3.76  -635.955277    2      1      
iter:   8  19:38:34  -4.15  -3.84  -635.954318    2      1      
iter:   9  19:40:45  -4.48  -4.02  -635.957368    2      1      
iter:  10  19:42:55  -4.62  -3.54  -635.954408    3      1      
iter:  11  19:45:06  -5.18  -4.17  -635.954341    2      1      
iter:  12  19:47:15  -5.35  -4.17  -635.954378    2      1      
iter:  13  19:49:26  -5.36  -4.20  -635.954536    3      1      
iter:  14  19:51:36  -5.71  -4.18  -635.954614    2      1      
iter:  15  19:53:46  -5.73  -4.34  -635.953812    2      1      
iter:  16  19:55:56  -6.01  -4.02  -635.954658    2      1      
iter:  17  19:58:02  -6.53  -4.42  -635.954379    2      1      
iter:  18  20:00:11  -6.78  -4.91  -635.954403    2      1      
iter:  19  20:02:22  -6.63  -4.87  -635.954292    2      1      
iter:  20  20:04:31  -7.05  -4.60  -635.954358    2      1      
iter:  21  20:06:39  -7.09  -5.09  -635.954418    2      1      
iter:  22  20:08:47  -7.56  -5.20  -635.954362    2      1      

Converged after 22 iterations.

Dipole moment: (-59.240466, -42.746111, -0.465973) |e|*Ang

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

Kinetic:       +218.686088
Potential:     -428.211579
External:        +0.000000
XC:            -438.727987
Entropy (-ST):   -1.246578
Local:          +12.922406
--------------------------
Free energy:   -636.577651
Extrapolated:  -635.954362

Fermi level: -5.30527

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.17618    0.04793
  0   319     -5.12206    0.03066
  0   320     -5.11446    0.02871
  0   321     -5.10812    0.02716

  1   318     -5.42168    0.33870
  1   319     -5.40149    0.32158
  1   320     -5.38029    0.30188
  1   321     -5.32187    0.24063



Forces in eV/Ang:
  0 O    -0.00000    0.00669    0.77689
  1 Mo    0.00000   -0.02134   -3.07661
  2 Mo    0.00000   -0.00333    2.34942
  3 O     2.47170    0.00120   -0.40981
  4 O    -2.47170    0.00120   -0.40981
  5 O     0.00000   -0.01730    2.31944
  6 O     0.00000    0.00138   -3.03603
  7 Mo    0.00000   -0.18053   -0.17342
  8 Mo   -0.00000    0.05451   -0.16816
  9 O     2.62386    0.01918   -0.23499
 10 O    -2.62386    0.01918   -0.23499
 11 O     0.00000   -0.03230    2.20235
 12 O    -0.00000    0.02489    0.01309
 13 Mo    0.00000   -0.17086   -0.02343
 14 Mo    0.00000   -0.00184   -0.01967
 15 O    -0.01698    0.01569    0.03647
 16 O     0.01698    0.01569    0.03647
 17 O     0.00000   -0.04074    0.61943
 18 O     0.00000   -0.01093   -0.04491
 19 Mo   -0.00000    0.01602    0.07464
 20 Mo    0.00000   -0.01291   -1.44229
 21 O    -0.11951    0.15493    0.21797
 22 O     0.11951    0.15493    0.21797
 23 O     0.00000    0.00349   -0.06764
 24 O     0.00000   -0.00266    0.76979
 25 Mo    0.00000   -0.00346   -3.11091
 26 Mo    0.00000   -0.00212    2.35969
 27 O     2.47587   -0.00064   -0.41109
 28 O    -2.47587   -0.00064   -0.41109
 29 O    -0.00000    0.00669    2.30107
 30 O     0.00000   -0.01761   -3.01496
 31 Mo   -0.00000    0.25898   -0.09147
 32 Mo    0.00000   -0.01169    0.01631
 33 O     2.61372   -0.03214   -0.25376
 34 O    -2.61372   -0.03214   -0.25376
 35 O    -0.00000    0.03211    2.21770
 36 O     0.00000   -0.04201    0.04264
 37 Mo   -0.00000    0.10380   -0.09054
 38 Mo    0.00000    0.00746   -0.02167
 39 O    -0.00983   -0.00785    0.03792
 40 O     0.00983   -0.00785    0.03792
 41 O    -0.00000    0.06350    0.11727
 42 O     0.00000   -0.01703   -0.01412
 43 Mo   -0.00000    0.00493    0.07248
 44 Mo   -0.00000    0.42582    1.03602
 45 O    -0.25788   -0.11915    0.26210
 46 O     0.25788   -0.11915    0.26210
 47 O     0.00000   -0.06698    0.00933
 48 O     0.00000   -0.00222    0.76374
 49 Mo   -0.00000    0.01647   -3.09615
 50 Mo   -0.00000    0.00418    2.34160
 51 O     2.47034    0.00022   -0.41254
 52 O    -2.47034    0.00022   -0.41254
 53 O    -0.00000    0.01769    2.31204
 54 O    -0.00000    0.00613   -3.01082
 55 Mo    0.00000   -0.02980    0.12947
 56 Mo    0.00000   -0.01797   -0.04562
 57 O     2.60339    0.02531   -0.26485
 58 O    -2.60339    0.02531   -0.26485
 59 O     0.00000   -0.07532    2.43099
 60 O     0.00000    0.00366    0.01816
 61 Mo   -0.00000    0.01394    0.00149
 62 Mo    0.00000    0.00269   -0.02051
 63 O     0.00241    0.00218    0.00355
 64 O    -0.00241    0.00218    0.00355
 65 O    -0.00000    0.09516   -0.10566
 66 O     0.00000    0.00099    0.02989
 67 Mo   -0.00000    0.06230    0.03819
 68 Mo    0.00000   -0.11380    0.12754
 69 O     0.17470    0.09722   -0.16340
 70 O    -0.17470    0.09722   -0.16340
 71 O     0.00000   -0.03040   -0.03905
 72 N     0.00000   -3.39332    2.06643
 73 N    -0.00000    1.25873    1.91129
 74 O    -0.00000    1.36328   -4.93638

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.696606   26.369320    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.049803   27.409952    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.428458   24.655360    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:13:37  -2.56   +inf  -635.981087    3      1      
iter:   2  20:15:47  -3.12  -3.13  -636.124615    3      1      
iter:   3  20:17:57  -3.48  -2.53  -635.972096    3      1      
iter:   4  20:20:07  -3.75  -3.23  -635.973653    3      1      
iter:   5  20:22:17  -3.92  -3.54  -635.970610    3      1      
iter:   6  20:24:26  -4.03  -3.73  -635.969420    3      1      
iter:   7  20:26:36  -4.17  -3.91  -635.969899    3      1      
iter:   8  20:28:47  -4.36  -4.03  -635.969108    3      1      
iter:   9  20:30:57  -4.69  -3.96  -635.969882    2      1      
iter:  10  20:33:08  -5.14  -4.08  -635.969683    2      1      
iter:  11  20:35:18  -5.42  -4.09  -635.969293    3      1      
iter:  12  20:37:28  -5.49  -4.04  -635.969608    2      1      
iter:  13  20:39:38  -5.40  -4.32  -635.969559    2      1      
iter:  14  20:41:48  -5.86  -4.39  -635.969762    2      1      
iter:  15  20:43:59  -6.16  -4.32  -635.969328    2      1      
iter:  16  20:46:08  -6.33  -4.47  -635.969477    2      1      
iter:  17  20:48:19  -6.66  -4.65  -635.969748    2      1      
iter:  18  20:50:28  -6.58  -4.32  -635.969354    2      1      
iter:  19  20:52:38  -6.48  -4.61  -635.969446    2      1      
iter:  20  20:54:48  -7.02  -4.95  -635.969422    2      1      
iter:  21  20:56:56  -7.31  -5.03  -635.969473    2      1      
iter:  22  20:59:04  -7.68  -5.42  -635.969475    2      1      

Converged after 22 iterations.

Dipole moment: (-59.240374, -42.745921, -0.446968) |e|*Ang

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

Kinetic:       +219.364596
Potential:     -428.778573
External:        +0.000000
XC:            -438.840785
Entropy (-ST):   -1.246408
Local:          +12.908491
--------------------------
Free energy:   -636.592678
Extrapolated:  -635.969475

Fermi level: -5.28713

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.15794    0.04790
  0   319     -5.10368    0.03060
  0   320     -5.09699    0.02888
  0   321     -5.08972    0.02710

  1   318     -5.40353    0.33869
  1   319     -5.38332    0.32156
  1   320     -5.36217    0.30190
  1   321     -5.30365    0.24054



Forces in eV/Ang:
  0 O    -0.00000    0.00670    0.77632
  1 Mo    0.00000   -0.02127   -3.07627
  2 Mo    0.00000   -0.00333    2.34906
  3 O     2.47164    0.00121   -0.40999
  4 O    -2.47164    0.00121   -0.40999
  5 O     0.00000   -0.01727    2.31929
  6 O     0.00000    0.00136   -3.03607
  7 Mo    0.00000   -0.18051   -0.17355
  8 Mo   -0.00000    0.05443   -0.16821
  9 O     2.62384    0.01919   -0.23500
 10 O    -2.62384    0.01919   -0.23500
 11 O     0.00000   -0.03221    2.20225
 12 O    -0.00000    0.02497    0.01311
 13 Mo    0.00000   -0.17121   -0.02388
 14 Mo    0.00000   -0.00214   -0.01960
 15 O    -0.01676    0.01576    0.03654
 16 O     0.01676    0.01576    0.03654
 17 O     0.00000   -0.03861    0.61930
 18 O     0.00000   -0.01092   -0.04468
 19 Mo   -0.00000    0.01634    0.07069
 20 Mo    0.00000   -0.01919   -1.44286
 21 O    -0.11867    0.15451    0.21874
 22 O     0.11867    0.15451    0.21874
 23 O     0.00000    0.00292   -0.06285
 24 O     0.00000   -0.00264    0.76922
 25 Mo    0.00000   -0.00353   -3.11058
 26 Mo    0.00000   -0.00214    2.35933
 27 O     2.47581   -0.00063   -0.41128
 28 O    -2.47581   -0.00063   -0.41128
 29 O    -0.00000    0.00669    2.30092
 30 O     0.00000   -0.01760   -3.01497
 31 Mo   -0.00000    0.25892   -0.09147
 32 Mo    0.00000   -0.01155    0.01654
 33 O     2.61373   -0.03217   -0.25381
 34 O    -2.61373   -0.03217   -0.25381
 35 O    -0.00000    0.03215    2.21780
 36 O     0.00000   -0.04198    0.04233
 37 Mo   -0.00000    0.10366   -0.09040
 38 Mo    0.00000    0.00768   -0.02102
 39 O    -0.01008   -0.00787    0.03790
 40 O     0.01008   -0.00787    0.03790
 41 O    -0.00000    0.06388    0.11283
 42 O     0.00000   -0.01682   -0.01387
 43 Mo    0.00000    0.00399    0.06886
 44 Mo   -0.00000    0.40827    0.63552
 45 O    -0.25318   -0.12578    0.26539
 46 O     0.25318   -0.12578    0.26539
 47 O     0.00000   -0.07216    0.01574
 48 O     0.00000   -0.00223    0.76322
 49 Mo   -0.00000    0.01646   -3.09586
 50 Mo   -0.00000    0.00417    2.34124
 51 O     2.47026    0.00022   -0.41273
 52 O    -2.47026    0.00022   -0.41273
 53 O    -0.00000    0.01764    2.31189
 54 O    -0.00000    0.00609   -3.01084
 55 Mo    0.00000   -0.02974    0.12935
 56 Mo    0.00000   -0.01799   -0.04572
 57 O     2.60344    0.02534   -0.26494
 58 O    -2.60344    0.02534   -0.26494
 59 O     0.00000   -0.07535    2.43112
 60 O     0.00000    0.00390    0.01828
 61 Mo   -0.00000    0.01285    0.00393
 62 Mo    0.00000    0.00267   -0.02030
 63 O     0.00241    0.00224    0.00337
 64 O    -0.00241    0.00224    0.00337
 65 O    -0.00000    0.09694   -0.10765
 66 O     0.00000    0.00134    0.03020
 67 Mo   -0.00000    0.07030    0.02833
 68 Mo    0.00000   -0.12085    0.12028
 69 O     0.19623    0.11592   -0.18241
 70 O    -0.19623    0.11592   -0.18241
 71 O     0.00000   -0.03083   -0.03569
 72 N     0.00000   -3.18927    2.35134
 73 N    -0.00000    1.11515    1.55425
 74 O    -0.00000    1.40583   -4.51586

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.701378   26.355548    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.037230   27.404480    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.444707   24.640645    ( 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  21:09:57  -2.57   +inf  -636.004488    3      1      
iter:   2  21:12:07  -3.02  -2.95  -636.436404    3      1      
iter:   3  21:14:14  -3.42  -2.30  -635.987849    3      1      
iter:   4  21:16:23  -3.75  -3.38  -635.988928    3      1      
iter:   5  21:18:33  -3.92  -3.53  -635.985480    3      1      
iter:   6  21:20:43  -4.05  -3.63  -635.985437    3      1      
iter:   7  21:22:53  -4.22  -3.83  -635.985021    2      1      
iter:   8  21:25:03  -4.37  -4.09  -635.984504    3      1      
iter:   9  21:27:14  -4.79  -4.03  -635.989174    2      1      
iter:  10  21:29:24  -4.93  -3.45  -635.984794    3      1      
iter:  11  21:31:34  -5.40  -4.29  -635.984649    2      1      
iter:  12  21:33:44  -5.44  -4.36  -635.985154    2      1      
iter:  13  21:35:54  -5.63  -4.21  -635.984768    2      1      
iter:  14  21:38:05  -5.96  -4.61  -635.984890    2      1      
iter:  15  21:40:15  -6.33  -4.54  -635.984910    2      1      
iter:  16  21:42:25  -6.57  -4.65  -635.984736    2      1      
iter:  17  21:44:35  -6.90  -4.77  -635.984799    2      1      
iter:  18  21:46:46  -6.96  -5.01  -635.984699    2      1      
iter:  19  21:48:56  -7.19  -4.76  -635.984823    2      1      
iter:  20  21:51:07  -7.28  -5.02  -635.984784    2      1      
iter:  21  21:53:16  -7.60  -5.25  -635.984824    2      1      

Converged after 21 iterations.

Dipole moment: (-59.240291, -42.745862, -0.428483) |e|*Ang

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

Kinetic:       +220.066440
Potential:     -429.367261
External:        +0.000000
XC:            -438.953940
Entropy (-ST):   -1.246247
Local:          +12.893060
--------------------------
Free energy:   -636.607948
Extrapolated:  -635.984824

Fermi level: -5.26947

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.14015    0.04785
  0   319     -5.08579    0.03054
  0   320     -5.08009    0.02907
  0   321     -5.07180    0.02704

  1   318     -5.38584    0.33867
  1   319     -5.36558    0.32148
  1   320     -5.34456    0.30194
  1   321     -5.28588    0.24042



Forces in eV/Ang:
  0 O    -0.00000    0.00671    0.77584
  1 Mo    0.00000   -0.02120   -3.07574
  2 Mo    0.00000   -0.00333    2.34902
  3 O     2.47152    0.00122   -0.41003
  4 O    -2.47152    0.00122   -0.41003
  5 O     0.00000   -0.01724    2.31902
  6 O     0.00000    0.00134   -3.03600
  7 Mo    0.00000   -0.18049   -0.17394
  8 Mo   -0.00000    0.05436   -0.16856
  9 O     2.62375    0.01921   -0.23509
 10 O    -2.62375    0.01921   -0.23509
 11 O     0.00000   -0.03211    2.20189
 12 O    -0.00000    0.02512    0.01303
 13 Mo    0.00000   -0.17156   -0.02461
 14 Mo    0.00000   -0.00245   -0.01973
 15 O    -0.01648    0.01583    0.03633
 16 O     0.01648    0.01583    0.03633
 17 O     0.00000   -0.03647    0.61918
 18 O     0.00000   -0.01087   -0.04475
 19 Mo   -0.00000    0.01652    0.06658
 20 Mo    0.00000   -0.02644   -1.44269
 21 O    -0.11776    0.15404    0.21934
 22 O     0.11776    0.15404    0.21934
 23 O     0.00000    0.00245   -0.05778
 24 O     0.00000   -0.00262    0.76876
 25 Mo    0.00000   -0.00361   -3.11004
 26 Mo    0.00000   -0.00215    2.35926
 27 O     2.47568   -0.00062   -0.41134
 28 O    -2.47568   -0.00062   -0.41134
 29 O    -0.00000    0.00669    2.30067
 30 O     0.00000   -0.01758   -3.01485
 31 Mo   -0.00000    0.25887   -0.09174
 32 Mo    0.00000   -0.01140    0.01654
 33 O     2.61367   -0.03220   -0.25394
 34 O    -2.61367   -0.03220   -0.25394
 35 O    -0.00000    0.03218    2.21766
 36 O     0.00000   -0.04194    0.04195
 37 Mo   -0.00000    0.10332   -0.09061
 38 Mo    0.00000    0.00784   -0.02071
 39 O    -0.01029   -0.00786    0.03765
 40 O     0.01029   -0.00786    0.03765
 41 O    -0.00000    0.06399    0.10826
 42 O     0.00000   -0.01661   -0.01371
 43 Mo    0.00000    0.00324    0.06502
 44 Mo   -0.00000    0.38274    0.20552
 45 O    -0.24823   -0.13256    0.26966
 46 O     0.24823   -0.13256    0.26966
 47 O     0.00000   -0.07721    0.02272
 48 O     0.00000   -0.00225    0.76280
 49 Mo   -0.00000    0.01646   -3.09538
 50 Mo   -0.00000    0.00417    2.34119
 51 O     2.47011    0.00022   -0.41277
 52 O    -2.47011    0.00022   -0.41277
 53 O    -0.00000    0.01760    2.31159
 54 O    -0.00000    0.00605   -3.01074
 55 Mo    0.00000   -0.02969    0.12896
 56 Mo    0.00000   -0.01804   -0.04615
 57 O     2.60342    0.02537   -0.26509
 58 O    -2.60342    0.02537   -0.26509
 59 O     0.00000   -0.07539    2.43105
 60 O     0.00000    0.00409    0.01829
 61 Mo   -0.00000    0.01190    0.00621
 62 Mo    0.00000    0.00271   -0.02025
 63 O     0.00249    0.00227    0.00293
 64 O    -0.00249    0.00227    0.00293
 65 O    -0.00000    0.09914   -0.11008
 66 O     0.00000    0.00181    0.03040
 67 Mo   -0.00000    0.07841    0.01887
 68 Mo    0.00000   -0.12788    0.11321
 69 O     0.21911    0.13581   -0.20198
 70 O    -0.21911    0.13581   -0.20198
 71 O     0.00000   -0.03172   -0.03213
 72 N     0.00000   -3.10344    2.68796
 73 N    -0.00000    0.94976    1.19398
 74 O    -0.00000    1.39007   -3.98000

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.705606   26.342181    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.024603   27.399112    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.460903   24.625913    ( 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  22:06:13  -2.58   +inf  -636.035326    3      1      
iter:   2  22:08:23  -2.84  -2.77  -637.064390    3      1      
iter:   3  22:10:33  -3.23  -2.11  -635.998903    3      1      
iter:   4  22:12:43  -3.70  -3.55  -635.996741    3      1      
iter:   5  22:14:52  -3.82  -3.71  -635.996243    3      1      
iter:   6  22:17:03  -4.06  -3.61  -635.994763    3      1      
iter:   7  22:19:13  -4.31  -3.68  -635.994965    3      1      
iter:   8  22:21:23  -4.52  -4.00  -635.995393    3      1      
iter:   9  22:23:34  -4.65  -3.93  -635.993946    3      1      
iter:  10  22:25:44  -5.01  -3.60  -635.995193    2      1      
iter:  11  22:27:54  -5.49  -4.07  -635.994613    2      1      
iter:  12  22:30:04  -5.59  -4.33  -635.994723    3      1      
iter:  13  22:32:14  -5.67  -4.28  -635.994813    3      1      
iter:  14  22:34:24  -5.78  -4.17  -635.994646    2      1      
iter:  15  22:36:34  -6.17  -4.62  -635.994851    2      1      
iter:  16  22:38:44  -6.50  -4.45  -635.994465    2      1      
iter:  17  22:40:53  -6.61  -4.43  -635.994626    2      1      
iter:  18  22:43:03  -6.80  -4.78  -635.994630    2      1      
iter:  19  22:45:13  -6.87  -4.85  -635.994567    2      1      
iter:  20  22:47:24  -7.01  -4.56  -635.994675    2      1      
iter:  21  22:49:34  -7.19  -5.22  -635.994647    2      1      
iter:  22  22:51:43  -7.66  -5.24  -635.994741    2      1      

Converged after 22 iterations.

Dipole moment: (-59.240212, -42.745774, -0.410551) |e|*Ang

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

Kinetic:       +220.765700
Potential:     -429.952720
External:        +0.000000
XC:            -439.062579
Entropy (-ST):   -1.246092
Local:          +12.877904
--------------------------
Free energy:   -636.617787
Extrapolated:  -635.994741

Fermi level: -5.25239

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.12298    0.04781
  0   319     -5.06853    0.03049
  0   320     -5.06374    0.02926
  0   321     -5.05439    0.02696

  1   318     -5.36880    0.33870
  1   319     -5.34857    0.32155
  1   320     -5.32748    0.30194
  1   321     -5.26871    0.24031



Forces in eV/Ang:
  0 O    -0.00000    0.00672    0.77530
  1 Mo    0.00000   -0.02113   -3.07599
  2 Mo    0.00000   -0.00334    2.34820
  3 O     2.47125    0.00124   -0.41044
  4 O    -2.47125    0.00124   -0.41044
  5 O     0.00000   -0.01722    2.31867
  6 O     0.00000    0.00132   -3.03672
  7 Mo    0.00000   -0.18045   -0.17457
  8 Mo   -0.00000    0.05430   -0.16899
  9 O     2.62397    0.01921   -0.23518
 10 O    -2.62397    0.01921   -0.23518
 11 O     0.00000   -0.03202    2.20175
 12 O    -0.00000    0.02523    0.01300
 13 Mo    0.00000   -0.17191   -0.02484
 14 Mo    0.00000   -0.00272   -0.01915
 15 O    -0.01615    0.01590    0.03658
 16 O     0.01615    0.01590    0.03658
 17 O     0.00000   -0.03416    0.61940
 18 O     0.00000   -0.01082   -0.04441
 19 Mo   -0.00000    0.01701    0.06364
 20 Mo    0.00000   -0.03364   -1.44052
 21 O    -0.11699    0.15333    0.22029
 22 O     0.11699    0.15333    0.22029
 23 O     0.00000    0.00199   -0.05304
 24 O     0.00000   -0.00261    0.76823
 25 Mo    0.00000   -0.00372   -3.11031
 26 Mo    0.00000   -0.00218    2.35844
 27 O     2.47542   -0.00062   -0.41176
 28 O    -2.47542   -0.00062   -0.41176
 29 O    -0.00000    0.00670    2.30033
 30 O     0.00000   -0.01756   -3.01554
 31 Mo   -0.00000    0.25879   -0.09220
 32 Mo    0.00000   -0.01126    0.01647
 33 O     2.61394   -0.03222   -0.25410
 34 O    -2.61394   -0.03222   -0.25410
 35 O    -0.00000    0.03221    2.21775
 36 O     0.00000   -0.04188    0.04157
 37 Mo   -0.00000    0.10301   -0.09022
 38 Mo    0.00000    0.00804   -0.01953
 39 O    -0.01043   -0.00789    0.03781
 40 O     0.01043   -0.00789    0.03781
 41 O    -0.00000    0.06404    0.10323
 42 O     0.00000   -0.01644   -0.01366
 43 Mo    0.00000    0.00254    0.06222
 44 Mo   -0.00000    0.34635   -0.24528
 45 O    -0.24358   -0.13909    0.27394
 46 O     0.24358   -0.13909    0.27394
 47 O     0.00000   -0.08192    0.02974
 48 O     0.00000   -0.00225    0.76231
 49 Mo   -0.00000    0.01648   -3.09569
 50 Mo   -0.00000    0.00417    2.34037
 51 O     2.46984    0.00021   -0.41318
 52 O    -2.46984    0.00021   -0.41318
 53 O    -0.00000    0.01755    2.31126
 54 O    -0.00000    0.00600   -3.01141
 55 Mo    0.00000   -0.02964    0.12833
 56 Mo    0.00000   -0.01807   -0.04666
 57 O     2.60372    0.02540   -0.26525
 58 O    -2.60372    0.02540   -0.26525
 59 O     0.00000   -0.07541    2.43118
 60 O     0.00000    0.00424    0.01840
 61 Mo   -0.00000    0.01098    0.00913
 62 Mo    0.00000    0.00268   -0.01962
 63 O     0.00259    0.00237    0.00289
 64 O    -0.00259    0.00237    0.00289
 65 O    -0.00000    0.10109   -0.11219
 66 O     0.00000    0.00238    0.03047
 67 Mo   -0.00000    0.08629    0.01075
 68 Mo    0.00000   -0.13458    0.10662
 69 O     0.24250    0.15630   -0.22224
 70 O    -0.24250    0.15630   -0.22224
 71 O     0.00000   -0.03281   -0.02861
 72 N     0.00000   -2.90667    3.00475
 73 N    -0.00000    0.83224    0.84653
 74 O    -0.00000    1.43883   -3.47706

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.712419   26.330439    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.010796   27.397330    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.477751   24.611809    ( 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  23:04:44  -2.54   +inf  -636.018077    3      1      
iter:   2  23:06:55  -2.89  -2.85  -636.754631    3      1      
iter:   3  23:09:05  -3.26  -2.20  -636.002565    3      1      
iter:   4  23:11:15  -3.69  -3.35  -635.999901    3      1      
iter:   5  23:13:26  -3.88  -3.53  -635.996680    3      1      
iter:   6  23:15:36  -4.00  -3.72  -635.996247    3      1      
iter:   7  23:17:42  -4.19  -3.86  -635.996152    3      1      
iter:   8  23:19:52  -4.44  -4.02  -635.995285    3      1      
iter:   9  23:22:03  -4.75  -3.78  -635.996991    3      1      
iter:  10  23:24:13  -5.04  -3.88  -635.996037    3      1      
iter:  11  23:26:24  -5.40  -4.22  -635.995785    3      1      
iter:  12  23:28:35  -5.66  -4.02  -635.996129    2      1      
iter:  13  23:30:46  -5.83  -4.20  -635.996018    2      1      
iter:  14  23:32:56  -5.69  -4.45  -635.996155    2      1      
iter:  15  23:35:06  -6.20  -4.41  -635.995516    2      1      
iter:  16  23:37:17  -6.25  -4.16  -635.996090    2      1      
iter:  17  23:39:28  -6.69  -4.60  -635.996066    2      1      
iter:  18  23:41:38  -6.68  -4.67  -635.995838    2      1      
iter:  19  23:43:49  -6.69  -4.48  -635.995999    2      1      
iter:  20  23:45:58  -7.02  -4.93  -635.995937    2      1      
iter:  21  23:48:09  -7.38  -4.99  -635.996043    2      1      
iter:  22  23:50:15  -7.47  -4.86  -635.995984    2      1      

Converged after 22 iterations.

Dipole moment: (-59.240157, -42.745778, -0.392576) |e|*Ang

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

Kinetic:       +221.224216
Potential:     -430.337598
External:        +0.000000
XC:            -439.119491
Entropy (-ST):   -1.246147
Local:          +12.859963
--------------------------
Free energy:   -636.619058
Extrapolated:  -635.995984

Fermi level: -5.23498

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.10576    0.04788
  0   319     -5.05098    0.03046
  0   320     -5.04699    0.02942
  0   321     -5.03674    0.02690

  1   318     -5.35123    0.33857
  1   319     -5.33117    0.32156
  1   320     -5.30986    0.30174
  1   321     -5.25146    0.24050



Forces in eV/Ang:
  0 O    -0.00000    0.00672    0.77439
  1 Mo    0.00000   -0.02104   -3.07482
  2 Mo    0.00000   -0.00334    2.34895
  3 O     2.47196    0.00125   -0.41016
  4 O    -2.47196    0.00125   -0.41016
  5 O     0.00000   -0.01719    2.31911
  6 O     0.00000    0.00129   -3.03556
  7 Mo    0.00000   -0.18041   -0.17405
  8 Mo   -0.00000    0.05424   -0.16854
  9 O     2.62379    0.01923   -0.23489
 10 O    -2.62379    0.01923   -0.23489
 11 O     0.00000   -0.03195    2.20142
 12 O    -0.00000    0.02551    0.01310
 13 Mo    0.00000   -0.17224   -0.02562
 14 Mo    0.00000   -0.00299   -0.01931
 15 O    -0.01615    0.01593    0.03645
 16 O     0.01615    0.01593    0.03645
 17 O     0.00000   -0.03207    0.61883
 18 O     0.00000   -0.01077   -0.04460
 19 Mo   -0.00000    0.01727    0.06025
 20 Mo    0.00000   -0.04139   -1.43924
 21 O    -0.11609    0.15281    0.22108
 22 O     0.11609    0.15281    0.22108
 23 O     0.00000    0.00141   -0.04807
 24 O     0.00000   -0.00259    0.76734
 25 Mo    0.00000   -0.00381   -3.10913
 26 Mo    0.00000   -0.00219    2.35916
 27 O     2.47612   -0.00061   -0.41151
 28 O    -2.47612   -0.00061   -0.41151
 29 O    -0.00000    0.00669    2.30076
 30 O     0.00000   -0.01759   -3.01430
 31 Mo   -0.00000    0.25875   -0.09152
 32 Mo    0.00000   -0.01111    0.01721
 33 O     2.61379   -0.03226   -0.25382
 34 O    -2.61379   -0.03226   -0.25382
 35 O    -0.00000    0.03222    2.21760
 36 O     0.00000   -0.04186    0.04141
 37 Mo   -0.00000    0.10229   -0.09046
 38 Mo   -0.00000    0.00819   -0.01882
 39 O    -0.01087   -0.00792    0.03753
 40 O     0.01087   -0.00792    0.03753
 41 O    -0.00000    0.06437    0.09930
 42 O     0.00000   -0.01634   -0.01395
 43 Mo    0.00000    0.00205    0.05878
 44 Mo   -0.00000    0.29896   -0.68153
 45 O    -0.23854   -0.14585    0.27869
 46 O     0.23854   -0.14585    0.27869
 47 O     0.00000   -0.08691    0.03663
 48 O     0.00000   -0.00227    0.76146
 49 Mo   -0.00000    0.01647   -3.09458
 50 Mo   -0.00000    0.00416    2.34109
 51 O     2.47053    0.00021   -0.41291
 52 O    -2.47053    0.00021   -0.41291
 53 O    -0.00000    0.01751    2.31168
 54 O    -0.00000    0.00603   -3.01020
 55 Mo    0.00000   -0.02962    0.12883
 56 Mo    0.00000   -0.01813   -0.04633
 57 O     2.60363    0.02545   -0.26500
 58 O    -2.60363    0.02545   -0.26500
 59 O     0.00000   -0.07542    2.43115
 60 O     0.00000    0.00431    0.01855
 61 Mo   -0.00000    0.01030    0.01168
 62 Mo    0.00000    0.00278   -0.01939
 63 O     0.00237    0.00249    0.00238
 64 O    -0.00237    0.00249    0.00238
 65 O    -0.00000    0.10341   -0.11469
 66 O     0.00000    0.00296    0.03035
 67 Mo   -0.00000    0.09398    0.00157
 68 Mo    0.00000   -0.14096    0.09928
 69 O     0.26721    0.17692   -0.24488
 70 O    -0.26721    0.17692   -0.24488
 71 O     0.00000   -0.03349   -0.02515
 72 N     0.00000   -2.73048    3.61726
 73 N    -0.00000    0.59096    0.27602
 74 O    -0.00000    1.45054   -2.96906

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.719858   26.320115    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.996107   27.397016    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.494474   24.597522    ( 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  23:56:47  -2.53   +inf  -636.003439    3      1      
iter:   2  23:58:57  -3.00  -2.98  -636.401794    3      1      
iter:   3  00:01:07  -3.36  -2.33  -635.995447    3      1      
iter:   4  00:03:16  -3.66  -3.59  -635.992282    2      1      
iter:   5  00:05:27  -3.81  -3.70  -635.993949    3      1      
iter:   6  00:07:37  -4.14  -3.48  -635.992191    3      1      
iter:   7  00:09:47  -4.38  -3.89  -635.991390    3      1      
iter:   8  00:11:58  -4.57  -3.98  -635.992546    3      1      
iter:   9  00:14:09  -4.77  -3.86  -635.991220    3      1      
iter:  10  00:16:19  -5.14  -4.04  -635.991786    3      1      
iter:  11  00:18:30  -5.43  -4.18  -635.991620    2      1      
iter:  12  00:20:40  -5.74  -4.16  -635.991479    3      1      
iter:  13  00:22:50  -5.74  -4.16  -635.991737    2      1      
iter:  14  00:25:01  -5.87  -4.33  -635.991379    2      1      
iter:  15  00:27:10  -6.19  -4.51  -635.991652    2      1      
iter:  16  00:29:20  -6.57  -4.54  -635.991482    2      1      
iter:  17  00:31:30  -6.67  -4.85  -635.991457    2      1      
iter:  18  00:33:41  -6.98  -4.68  -635.991627    2      1      
iter:  19  00:35:52  -7.01  -4.52  -635.991454    2      1      
iter:  20  00:38:03  -7.39  -4.89  -635.991534    2      1      
iter:  21  00:40:13  -7.45  -5.08  -635.991474    2      1      

Converged after 21 iterations.

Dipole moment: (-59.240090, -42.745684, -0.374817) |e|*Ang

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

Kinetic:       +221.729193
Potential:     -430.765295
External:        +0.000000
XC:            -439.176997
Entropy (-ST):   -1.246217
Local:          +12.844734
--------------------------
Free energy:   -636.614583
Extrapolated:  -635.991474

Fermi level: -5.21764

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.08866    0.04798
  0   319     -5.03355    0.03043
  0   320     -5.03019    0.02956
  0   321     -5.01907    0.02683

  1   318     -5.33377    0.33848
  1   319     -5.31397    0.32169
  1   320     -5.29224    0.30147
  1   321     -5.23432    0.24072



Forces in eV/Ang:
  0 O    -0.00000    0.00672    0.77360
  1 Mo    0.00000   -0.02095   -3.07373
  2 Mo    0.00000   -0.00334    2.34974
  3 O     2.47261    0.00127   -0.40999
  4 O    -2.47261    0.00127   -0.40999
  5 O     0.00000   -0.01718    2.31928
  6 O     0.00000    0.00126   -3.03516
  7 Mo    0.00000   -0.18034   -0.17375
  8 Mo   -0.00000    0.05417   -0.16815
  9 O     2.62389    0.01924   -0.23464
 10 O    -2.62389    0.01924   -0.23464
 11 O     0.00000   -0.03189    2.20130
 12 O    -0.00000    0.02574    0.01343
 13 Mo    0.00000   -0.17258   -0.02578
 14 Mo    0.00000   -0.00326   -0.01879
 15 O    -0.01609    0.01593    0.03670
 16 O     0.01609    0.01593    0.03670
 17 O     0.00000   -0.02990    0.61901
 18 O     0.00000   -0.01073   -0.04461
 19 Mo   -0.00000    0.01756    0.05710
 20 Mo    0.00000   -0.04900   -1.43738
 21 O    -0.11535    0.15214    0.22178
 22 O     0.11535    0.15214    0.22178
 23 O     0.00000    0.00070   -0.04355
 24 O     0.00000   -0.00257    0.76658
 25 Mo    0.00000   -0.00391   -3.10805
 26 Mo    0.00000   -0.00221    2.35994
 27 O     2.47678   -0.00062   -0.41135
 28 O    -2.47678   -0.00062   -0.41135
 29 O    -0.00000    0.00669    2.30096
 30 O     0.00000   -0.01763   -3.01383
 31 Mo   -0.00000    0.25865   -0.09103
 32 Mo    0.00000   -0.01097    0.01790
 33 O     2.61394   -0.03229   -0.25362
 34 O    -2.61394   -0.03229   -0.25362
 35 O    -0.00000    0.03221    2.21765
 36 O     0.00000   -0.04182    0.04135
 37 Mo   -0.00000    0.10165   -0.08991
 38 Mo   -0.00000    0.00835   -0.01721
 39 O    -0.01129   -0.00797    0.03761
 40 O     0.01129   -0.00797    0.03761
 41 O    -0.00000    0.06451    0.09443
 42 O     0.00000   -0.01626   -0.01429
 43 Mo    0.00000    0.00185    0.05551
 44 Mo   -0.00000    0.24005   -1.14285
 45 O    -0.23336   -0.15276    0.28314
 46 O     0.23336   -0.15276    0.28314
 47 O     0.00000   -0.09120    0.04327
 48 O     0.00000   -0.00227    0.76072
 49 Mo   -0.00000    0.01648   -3.09356
 50 Mo   -0.00000    0.00416    2.34186
 51 O     2.47117    0.00021   -0.41275
 52 O    -2.47117    0.00021   -0.41275
 53 O    -0.00000    0.01747    2.31186
 54 O    -0.00000    0.00605   -3.00974
 55 Mo    0.00000   -0.02959    0.12910
 56 Mo    0.00000   -0.01816   -0.04605
 57 O     2.60383    0.02549   -0.26482
 58 O    -2.60383    0.02549   -0.26482
 59 O     0.00000   -0.07541    2.43133
 60 O     0.00000    0.00436    0.01897
 61 Mo   -0.00000    0.00962    0.01490
 62 Mo    0.00000    0.00284   -0.01843
 63 O     0.00215    0.00266    0.00221
 64 O    -0.00215    0.00266    0.00221
 65 O    -0.00000    0.10568   -0.11717
 66 O     0.00000    0.00369    0.03016
 67 Mo   -0.00000    0.10139   -0.00654
 68 Mo    0.00000   -0.14767    0.09263
 69 O     0.29212    0.19830   -0.26633
 70 O    -0.29212    0.19830   -0.26633
 71 O     0.00000   -0.03473   -0.02208
 72 N     0.00000   -2.59076    4.04148
 73 N    -0.00000    0.48558   -0.29864
 74 O    -0.00000    1.47065   -2.45546

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.727082   26.310148    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.981788   27.396676    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.511051   24.582762    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:48:19  -2.55   +inf  -635.985779    3      1      
iter:   2  00:50:29  -3.20  -3.52  -635.988774    3      1      
iter:   3  00:52:39  -3.54  -3.29  -635.985796    3      1      
iter:   4  00:54:49  -3.80  -3.16  -635.987295    3      1      
iter:   5  00:56:59  -3.93  -3.39  -635.982294    3      1      
iter:   6  00:59:09  -4.14  -3.84  -635.981587    3      1      
iter:   7  01:01:19  -4.32  -3.89  -635.981698    3      1      
iter:   8  01:03:30  -4.56  -4.11  -635.981199    3      1      
iter:   9  01:05:40  -4.85  -4.00  -635.982326    3      1      
iter:  10  01:07:51  -5.23  -3.93  -635.981555    2      1      
iter:  11  01:09:56  -5.56  -4.21  -635.981530    3      1      
iter:  12  01:12:06  -5.74  -4.13  -635.981655    2      1      
iter:  13  01:14:16  -5.74  -4.35  -635.981541    2      1      
iter:  14  01:16:27  -5.98  -4.60  -635.981577    2      1      
iter:  15  01:18:37  -6.37  -4.71  -635.981366    2      1      
iter:  16  01:20:48  -6.72  -4.51  -635.981673    2      1      
iter:  17  01:22:58  -6.87  -4.62  -635.981622    2      1      
iter:  18  01:25:09  -6.97  -4.58  -635.981474    2      1      
iter:  19  01:27:19  -7.20  -4.77  -635.981560    2      1      
iter:  20  01:29:30  -7.39  -5.07  -635.981534    2      1      
iter:  21  01:31:40  -7.36  -5.23  -635.981580    2      1      
iter:  22  01:33:51  -7.83  -5.06  -635.981499    2      1      

Converged after 22 iterations.

Dipole moment: (-59.240044, -42.745522, -0.356521) |e|*Ang

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

Kinetic:       +222.261324
Potential:     -431.212519
External:        +0.000000
XC:            -439.234321
Entropy (-ST):   -1.246202
Local:          +12.827118
--------------------------
Free energy:   -636.604600
Extrapolated:  -635.981499

Fermi level: -5.20007

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.07112    0.04799
  0   319     -5.01586    0.03040
  0   320     -5.01332    0.02974
  0   321     -5.00121    0.02676

  1   318     -5.31611    0.33841
  1   319     -5.29638    0.32167
  1   320     -5.27459    0.30139
  1   321     -5.21677    0.24074



Forces in eV/Ang:
  0 O    -0.00000    0.00673    0.77281
  1 Mo    0.00000   -0.02087   -3.07321
  2 Mo    0.00000   -0.00334    2.34959
  3 O     2.47285    0.00128   -0.41004
  4 O    -2.47285    0.00128   -0.41004
  5 O     0.00000   -0.01714    2.31954
  6 O     0.00000    0.00124   -3.03467
  7 Mo    0.00000   -0.18032   -0.17360
  8 Mo   -0.00000    0.05409   -0.16816
  9 O     2.62376    0.01925   -0.23454
 10 O    -2.62376    0.01925   -0.23454
 11 O     0.00000   -0.03181    2.20099
 12 O    -0.00000    0.02594    0.01350
 13 Mo    0.00000   -0.17294   -0.02636
 14 Mo    0.00000   -0.00352   -0.01887
 15 O    -0.01595    0.01599    0.03653
 16 O     0.01595    0.01599    0.03653
 17 O     0.00000   -0.02781    0.61866
 18 O     0.00000   -0.01066   -0.04456
 19 Mo   -0.00000    0.01777    0.05366
 20 Mo    0.00000   -0.05653   -1.43619
 21 O    -0.11452    0.15163    0.22271
 22 O     0.11452    0.15163    0.22271
 23 O     0.00000    0.00001   -0.03812
 24 O     0.00000   -0.00254    0.76581
 25 Mo    0.00000   -0.00401   -3.10754
 26 Mo    0.00000   -0.00222    2.35977
 27 O     2.47702   -0.00061   -0.41142
 28 O    -2.47702   -0.00061   -0.41142
 29 O    -0.00000    0.00669    2.30120
 30 O     0.00000   -0.01763   -3.01326
 31 Mo   -0.00000    0.25860   -0.09071
 32 Mo    0.00000   -0.01081    0.01820
 33 O     2.61385   -0.03231   -0.25356
 34 O    -2.61385   -0.03231   -0.25356
 35 O    -0.00000    0.03223    2.21759
 36 O     0.00000   -0.04179    0.04107
 37 Mo   -0.00000    0.10096   -0.08969
 38 Mo   -0.00000    0.00855   -0.01646
 39 O    -0.01165   -0.00800    0.03739
 40 O     0.01165   -0.00800    0.03739
 41 O    -0.00000    0.06467    0.09035
 42 O     0.00000   -0.01599   -0.01426
 43 Mo    0.00000    0.00131    0.05166
 44 Mo   -0.00000    0.16179   -1.64419
 45 O    -0.22862   -0.15945    0.28725
 46 O     0.22862   -0.15945    0.28725
 47 O     0.00000   -0.09613    0.04991
 48 O     0.00000   -0.00229    0.76000
 49 Mo   -0.00000    0.01649   -3.09311
 50 Mo   -0.00000    0.00415    2.34168
 51 O     2.47139    0.00020   -0.41280
 52 O    -2.47139    0.00020   -0.41280
 53 O    -0.00000    0.01742    2.31211
 54 O    -0.00000    0.00603   -3.00920
 55 Mo    0.00000   -0.02957    0.12923
 56 Mo    0.00000   -0.01821   -0.04608
 57 O     2.60380    0.02552   -0.26480
 58 O    -2.60380    0.02552   -0.26480
 59 O     0.00000   -0.07543    2.43132
 60 O     0.00000    0.00447    0.01907
 61 Mo   -0.00000    0.00903    0.01782
 62 Mo    0.00000    0.00286   -0.01821
 63 O     0.00206    0.00274    0.00183
 64 O    -0.00206    0.00274    0.00183
 65 O    -0.00000    0.10789   -0.11981
 66 O     0.00000    0.00418    0.03038
 67 Mo   -0.00000    0.10930   -0.01720
 68 Mo    0.00000   -0.15298    0.08503
 69 O     0.31882    0.22026   -0.28958
 70 O    -0.31882    0.22026   -0.28958
 71 O     0.00000   -0.03551   -0.01853
 72 N     0.00000   -2.45604    4.60270
 73 N    -0.00000    0.32562   -0.88101
 74 O    -0.00000    1.47774   -1.90890

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.738266   26.304850    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.963389   27.404750    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.528514   24.570608    ( 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  01:42:37  -2.43   +inf  -635.978595    4      1      
iter:   2  01:44:47  -2.97  -3.05  -636.158817    3      1      
iter:   3  01:46:56  -3.33  -2.42  -635.969930    3      1      
iter:   4  01:49:06  -3.66  -3.23  -635.965142    3      1      
iter:   5  01:51:15  -3.90  -3.55  -635.962038    3      1      
iter:   6  01:53:25  -3.93  -3.67  -635.960758    3      1      
iter:   7  01:55:36  -4.03  -3.80  -635.959352    3      1      
iter:   8  01:57:47  -4.35  -3.72  -635.959838    3      1      
iter:   9  01:59:57  -4.73  -4.13  -635.959658    2      1      
iter:  10  02:02:07  -5.16  -4.08  -635.959679    3      1      
iter:  11  02:04:18  -5.30  -3.89  -635.960461    3      1      
iter:  12  02:06:28  -5.73  -3.92  -635.959565    2      1      
iter:  13  02:08:38  -5.97  -4.25  -635.959906    2      1      
iter:  14  02:10:48  -5.95  -4.38  -635.959689    2      1      
iter:  15  02:12:58  -6.27  -4.49  -635.959707    2      1      
iter:  16  02:15:08  -6.33  -4.53  -635.959855    2      1      
iter:  17  02:17:18  -6.74  -4.49  -635.959651    2      1      
iter:  18  02:19:29  -6.94  -4.67  -635.959865    2      1      
iter:  19  02:21:39  -7.01  -4.70  -635.959736    2      1      
iter:  20  02:23:50  -7.01  -4.98  -635.959778    2      1      
iter:  21  02:26:00  -7.06  -4.99  -635.959755    2      1      
iter:  22  02:28:12  -7.33  -5.24  -635.959733    2      1      
iter:  23  02:30:20  -7.78  -5.41  -635.959773    2      1      

Converged after 23 iterations.

Dipole moment: (-59.240035, -42.745505, -0.340613) |e|*Ang

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

Kinetic:       +222.099122
Potential:     -431.092823
External:        +0.000000
XC:            -439.155253
Entropy (-ST):   -1.246077
Local:          +12.812219
--------------------------
Free energy:   -636.582811
Extrapolated:  -635.959773

Fermi level: -5.18520

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05602    0.04790
  0   319     -5.00088    0.03037
  0   320     -4.99911    0.02991
  0   321     -4.98626    0.02674

  1   318     -5.30130    0.33845
  1   319     -5.28146    0.32162
  1   320     -5.25979    0.30147
  1   321     -5.20168    0.24050



Forces in eV/Ang:
  0 O    -0.00000    0.00673    0.77231
  1 Mo    0.00000   -0.02078   -3.07373
  2 Mo    0.00000   -0.00334    2.34787
  3 O     2.47236    0.00130   -0.41064
  4 O    -2.47236    0.00130   -0.41064
  5 O     0.00000   -0.01711    2.31917
  6 O     0.00000    0.00122   -3.03521
  7 Mo    0.00000   -0.18031   -0.17405
  8 Mo   -0.00000    0.05405   -0.16881
  9 O     2.62388    0.01927   -0.23464
 10 O    -2.62388    0.01927   -0.23464
 11 O     0.00000   -0.03171    2.20098
 12 O    -0.00000    0.02634    0.01384
 13 Mo    0.00000   -0.17328   -0.02722
 14 Mo    0.00000   -0.00368   -0.01894
 15 O    -0.01562    0.01603    0.03645
 16 O     0.01562    0.01603    0.03645
 17 O     0.00000   -0.02578    0.61753
 18 O     0.00000   -0.01068   -0.04488
 19 Mo   -0.00000    0.01755    0.05281
 20 Mo    0.00000   -0.06419   -1.43113
 21 O    -0.11362    0.15115    0.22432
 22 O     0.11362    0.15115    0.22432
 23 O     0.00000   -0.00092   -0.03320
 24 O     0.00000   -0.00253    0.76534
 25 Mo    0.00000   -0.00414   -3.10807
 26 Mo    0.00000   -0.00224    2.35803
 27 O     2.47653   -0.00061   -0.41203
 28 O    -2.47653   -0.00061   -0.41203
 29 O    -0.00000    0.00669    2.30090
 30 O     0.00000   -0.01760   -3.01379
 31 Mo   -0.00000    0.25857   -0.09103
 32 Mo    0.00000   -0.01066    0.01789
 33 O     2.61400   -0.03232   -0.25371
 34 O    -2.61400   -0.03232   -0.25371
 35 O    -0.00000    0.03225    2.21780
 36 O     0.00000   -0.04178    0.04116
 37 Mo   -0.00000    0.09909   -0.09012
 38 Mo   -0.00000    0.00882   -0.01601
 39 O    -0.01171   -0.00794    0.03739
 40 O     0.01171   -0.00794    0.03739
 41 O    -0.00000    0.06489    0.08956
 42 O     0.00000   -0.01583   -0.01469
 43 Mo    0.00000    0.00221    0.05055
 44 Mo   -0.00000    0.10135   -2.01701
 45 O    -0.22472   -0.16500    0.29285
 46 O     0.22472   -0.16500    0.29285
 47 O     0.00000   -0.10049    0.05631
 48 O     0.00000   -0.00231    0.75957
 49 Mo   -0.00000    0.01653   -3.09370
 50 Mo   -0.00000    0.00416    2.33996
 51 O     2.47090    0.00020   -0.41341
 52 O    -2.47090    0.00020   -0.41341
 53 O    -0.00000    0.01736    2.31171
 54 O    -0.00000    0.00600   -3.00970
 55 Mo    0.00000   -0.02954    0.12880
 56 Mo    0.00000   -0.01832   -0.04672
 57 O     2.60400    0.02555   -0.26496
 58 O    -2.60400    0.02555   -0.26496
 59 O     0.00000   -0.07543    2.43163
 60 O     0.00000    0.00443    0.01937
 61 Mo   -0.00000    0.00948    0.02022
 62 Mo    0.00000    0.00270   -0.01813
 63 O     0.00219    0.00273    0.00172
 64 O    -0.00219    0.00273    0.00172
 65 O    -0.00000    0.11037   -0.12307
 66 O     0.00000    0.00500    0.03010
 67 Mo   -0.00000    0.11507   -0.02252
 68 Mo    0.00000   -0.15936    0.08260
 69 O     0.34449    0.24094   -0.31186
 70 O    -0.34449    0.24094   -0.31186
 71 O     0.00000   -0.03614   -0.01538
 72 N     0.00000   -2.19005    5.36129
 73 N    -0.00000    0.19291   -1.70323
 74 O    -0.00000    1.50620   -1.41293

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.751618   26.303255    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.943801   27.416829    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.546507   24.558851    ( 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  02:35:09  -2.37   +inf  -635.945843    4      1      
iter:   2  02:37:14  -2.99  -3.06  -635.959012    4      1      
iter:   3  02:39:24  -3.34  -3.00  -635.957087    3      1      
iter:   4  02:41:33  -3.66  -3.05  -635.939855    3      1      
iter:   5  02:43:43  -3.86  -3.48  -635.938533    3      1      
iter:   6  02:45:53  -3.89  -3.67  -635.936920    3      1      
iter:   7  02:48:03  -4.04  -3.77  -635.935383    3      1      
iter:   8  02:50:12  -4.31  -3.65  -635.935857    3      1      
iter:   9  02:52:23  -4.59  -3.85  -635.937931    3      1      
iter:  10  02:54:34  -5.02  -3.57  -635.935350    3      1      
iter:  11  02:56:45  -5.49  -3.94  -635.936025    2      1      
iter:  12  02:58:54  -5.46  -4.12  -635.936075    2      1      
iter:  13  03:01:05  -5.77  -4.11  -635.936119    3      1      
iter:  14  03:03:14  -5.76  -4.18  -635.935770    3      1      
iter:  15  03:05:26  -6.06  -4.58  -635.935546    2      1      
iter:  16  03:07:33  -6.48  -4.33  -635.936373    2      1      
iter:  17  03:09:41  -6.33  -4.13  -635.935749    2      1      
iter:  18  03:11:51  -6.61  -4.95  -635.935758    2      1      
iter:  19  03:14:01  -6.84  -5.06  -635.935763    2      1      
iter:  20  03:16:12  -7.37  -5.10  -635.935761    2      1      
iter:  21  03:18:22  -7.34  -5.06  -635.935766    2      1      
iter:  22  03:20:33  -7.27  -5.15  -635.935658    2      1      
iter:  23  03:22:44  -7.66  -4.90  -635.935842    2      1      

Converged after 23 iterations.

Dipole moment: (-59.240006, -42.745733, -0.323741) |e|*Ang

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

Kinetic:       +221.799684
Potential:     -430.866698
External:        +0.000000
XC:            -439.042483
Entropy (-ST):   -1.245990
Local:          +12.796651
--------------------------
Free energy:   -636.558837
Extrapolated:  -635.935842

Fermi level: -5.16919

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03979    0.04782
  0   319     -4.98476    0.03034
  0   320     -4.98380    0.03009
  0   321     -4.97018    0.02672

  1   318     -5.28530    0.33846
  1   319     -5.26540    0.32158
  1   320     -5.24383    0.30151
  1   321     -5.18549    0.24030



Forces in eV/Ang:
  0 O    -0.00000    0.00674    0.77199
  1 Mo    0.00000   -0.02068   -3.07364
  2 Mo    0.00000   -0.00335    2.34744
  3 O     2.47195    0.00131   -0.41086
  4 O    -2.47195    0.00131   -0.41086
  5 O     0.00000   -0.01707    2.31871
  6 O     0.00000    0.00120   -3.03579
  7 Mo    0.00000   -0.18029   -0.17469
  8 Mo   -0.00000    0.05401   -0.16966
  9 O     2.62392    0.01928   -0.23486
 10 O    -2.62392    0.01928   -0.23486
 11 O     0.00000   -0.03161    2.20064
 12 O    -0.00000    0.02684    0.01411
 13 Mo    0.00000   -0.17368   -0.02783
 14 Mo    0.00000   -0.00385   -0.01856
 15 O    -0.01534    0.01605    0.03641
 16 O     0.01534    0.01605    0.03641
 17 O     0.00000   -0.02398    0.61711
 18 O     0.00000   -0.01060   -0.04461
 19 Mo   -0.00000    0.01744    0.04951
 20 Mo    0.00000   -0.07293   -1.42980
 21 O    -0.11245    0.15068    0.22443
 22 O     0.11245    0.15068    0.22443
 23 O     0.00000   -0.00182   -0.02914
 24 O     0.00000   -0.00251    0.76507
 25 Mo    0.00000   -0.00428   -3.10798
 26 Mo    0.00000   -0.00226    2.35759
 27 O     2.47613   -0.00060   -0.41227
 28 O    -2.47613   -0.00060   -0.41227
 29 O    -0.00000    0.00669    2.30051
 30 O     0.00000   -0.01756   -3.01433
 31 Mo   -0.00000    0.25854   -0.09152
 32 Mo    0.00000   -0.01050    0.01740
 33 O     2.61408   -0.03232   -0.25399
 34 O    -2.61408   -0.03232   -0.25399
 35 O    -0.00000    0.03226    2.21771
 36 O     0.00000   -0.04174    0.04114
 37 Mo   -0.00000    0.09695   -0.09040
 38 Mo   -0.00000    0.00896   -0.01528
 39 O    -0.01179   -0.00791    0.03744
 40 O     0.01179   -0.00791    0.03744
 41 O    -0.00000    0.06522    0.08969
 42 O     0.00000   -0.01585   -0.01503
 43 Mo    0.00000    0.00288    0.04663
 44 Mo   -0.00000    0.03526   -2.36067
 45 O    -0.22041   -0.17083    0.29691
 46 O     0.22041   -0.17083    0.29691
 47 O     0.00000   -0.10450    0.06100
 48 O     0.00000   -0.00233    0.75933
 49 Mo   -0.00000    0.01657   -3.09368
 50 Mo   -0.00000    0.00416    2.33952
 51 O     2.47048    0.00020   -0.41363
 52 O    -2.47048    0.00020   -0.41363
 53 O    -0.00000    0.01730    2.31121
 54 O    -0.00000    0.00595   -3.01024
 55 Mo    0.00000   -0.02953    0.12815
 56 Mo    0.00000   -0.01842   -0.04756
 57 O     2.60415    0.02558   -0.26526
 58 O    -2.60415    0.02558   -0.26526
 59 O     0.00000   -0.07545    2.43164
 60 O     0.00000    0.00426    0.01957
 61 Mo   -0.00000    0.01017    0.02283
 62 Mo    0.00000    0.00269   -0.01767
 63 O     0.00235    0.00275    0.00161
 64 O    -0.00235    0.00275    0.00161
 65 O    -0.00000    0.11341   -0.12596
 66 O     0.00000    0.00594    0.02985
 67 Mo   -0.00000    0.12094   -0.03040
 68 Mo    0.00000   -0.16583    0.07758
 69 O     0.37086    0.26161   -0.33689
 70 O    -0.37086    0.26161   -0.33689
 71 O     0.00000   -0.03678   -0.01343
 72 N     0.00000   -2.09609    6.13877
 73 N    -0.00000    0.08428   -2.54770
 74 O    -0.00000    1.52053   -0.97724

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.765441   26.304933    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.922959   27.431891    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.564986   24.546988    ( 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  03:33:13  -2.34   +inf  -635.925786    4      1      
iter:   2  03:35:24  -2.92  -2.87  -636.084891    4      1      
iter:   3  03:37:33  -3.24  -2.51  -635.936966    3      1      
iter:   4  03:39:43  -3.59  -2.85  -635.918727    3      1      
iter:   5  03:41:53  -3.79  -3.45  -635.913071    3      1      
iter:   6  03:44:04  -3.85  -3.53  -635.912260    3      1      
iter:   7  03:46:14  -4.00  -3.68  -635.910330    3      1      
iter:   8  03:48:24  -4.33  -3.74  -635.910737    3      1      
iter:   9  03:50:34  -4.70  -4.01  -635.911531    2      1      
iter:  10  03:52:43  -5.19  -3.85  -635.910014    3      1      
iter:  11  03:54:49  -5.34  -3.65  -635.911021    2      1      
iter:  12  03:56:59  -5.56  -4.16  -635.910928    2      1      
iter:  13  03:59:10  -5.83  -4.19  -635.911058    3      1      
iter:  14  04:01:20  -5.83  -4.18  -635.910737    3      1      
iter:  15  04:03:30  -6.08  -4.54  -635.910636    2      1      
iter:  16  04:05:40  -6.31  -4.43  -635.911859    2      1      
iter:  17  04:07:50  -6.29  -3.94  -635.910720    2      1      
iter:  18  04:10:00  -6.91  -4.86  -635.910760    2      1      
iter:  19  04:12:09  -7.09  -5.03  -635.910809    2      1      
iter:  20  04:14:19  -7.26  -4.84  -635.910808    2      1      
iter:  21  04:16:28  -7.60  -5.02  -635.910811    2      1      

Converged after 21 iterations.

Dipole moment: (-59.239975, -42.746131, -0.307994) |e|*Ang

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

Kinetic:       +221.423080
Potential:     -430.583062
External:        +0.000000
XC:            -438.907571
Entropy (-ST):   -1.246122
Local:          +12.779803
--------------------------
Free energy:   -636.533872
Extrapolated:  -635.910811

Fermi level: -5.15382

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.02461    0.04789
  0   319     -4.96933    0.03033
  0   320     -4.96903    0.03025
  0   321     -4.95471    0.02670

  1   318     -5.26979    0.33835
  1   319     -5.25010    0.32164
  1   320     -5.22821    0.30127
  1   321     -5.17027    0.24046



Forces in eV/Ang:
  0 O    -0.00000    0.00675    0.77145
  1 Mo    0.00000   -0.02057   -3.07269
  2 Mo    0.00000   -0.00335    2.34853
  3 O     2.47256    0.00132   -0.41054
  4 O    -2.47256    0.00132   -0.41054
  5 O     0.00000   -0.01703    2.31921
  6 O     0.00000    0.00118   -3.03497
  7 Mo    0.00000   -0.18025   -0.17419
  8 Mo   -0.00000    0.05399   -0.16948
  9 O     2.62389    0.01930   -0.23433
 10 O    -2.62389    0.01930   -0.23433
 11 O     0.00000   -0.03155    2.20062
 12 O    -0.00000    0.02743    0.01475
 13 Mo    0.00000   -0.17399   -0.02816
 14 Mo    0.00000   -0.00405   -0.01820
 15 O    -0.01535    0.01604    0.03655
 16 O     0.01535    0.01604    0.03655
 17 O     0.00000   -0.02220    0.61731
 18 O     0.00000   -0.01037   -0.04450
 19 Mo   -0.00000    0.01771    0.04559
 20 Mo    0.00000   -0.08221   -1.43020
 21 O    -0.11176    0.15015    0.22399
 22 O     0.11176    0.15015    0.22399
 23 O     0.00000   -0.00274   -0.02614
 24 O     0.00000   -0.00249    0.76459
 25 Mo    0.00000   -0.00441   -3.10704
 26 Mo    0.00000   -0.00227    2.35866
 27 O     2.47673   -0.00059   -0.41197
 28 O    -2.47673   -0.00059   -0.41197
 29 O    -0.00000    0.00670    2.30102
 30 O     0.00000   -0.01759   -3.01346
 31 Mo   -0.00000    0.25848   -0.09085
 32 Mo    0.00000   -0.01034    0.01791
 33 O     2.61411   -0.03234   -0.25350
 34 O    -2.61411   -0.03234   -0.25350
 35 O    -0.00000    0.03224    2.21791
 36 O     0.00000   -0.04171    0.04138
 37 Mo   -0.00000    0.09468   -0.09043
 38 Mo   -0.00000    0.00907   -0.01402
 39 O    -0.01210   -0.00792    0.03757
 40 O     0.01210   -0.00792    0.03757
 41 O    -0.00000    0.06547    0.08987
 42 O     0.00000   -0.01593   -0.01542
 43 Mo    0.00000    0.00356    0.04210
 44 Mo    0.00000   -0.03548   -2.69646
 45 O    -0.21631   -0.17653    0.29978
 46 O     0.21631   -0.17653    0.29978
 47 O     0.00000   -0.10812    0.06428
 48 O     0.00000   -0.00235    0.75886
 49 Mo   -0.00000    0.01660   -3.09282
 50 Mo   -0.00000    0.00416    2.34058
 51 O     2.47106    0.00018   -0.41331
 52 O    -2.47106    0.00018   -0.41331
 53 O    -0.00000    0.01724    2.31170
 54 O    -0.00000    0.00596   -3.00936
 55 Mo    0.00000   -0.02952    0.12859
 56 Mo    0.00000   -0.01855   -0.04744
 57 O     2.60424    0.02562   -0.26479
 58 O    -2.60424    0.02562   -0.26479
 59 O     0.00000   -0.07542    2.43198
 60 O     0.00000    0.00399    0.02008
 61 Mo   -0.00000    0.01088    0.02584
 62 Mo    0.00000    0.00282   -0.01697
 63 O     0.00219    0.00287    0.00150
 64 O    -0.00219    0.00287    0.00150
 65 O    -0.00000    0.11660   -0.12851
 66 O     0.00000    0.00687    0.02944
 67 Mo   -0.00000    0.12636   -0.03825
 68 Mo    0.00000   -0.17266    0.07092
 69 O     0.39793    0.28308   -0.36345
 70 O    -0.39793    0.28308   -0.36345
 71 O     0.00000   -0.03769   -0.01276
 72 N     0.00000   -1.84808    6.97618
 73 N     0.00000   -0.04459   -3.45303
 74 O    -0.00000    1.51624   -0.48124

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.782860   26.309895    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.899886   27.452650    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.583356   24.537731    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:27:20  -2.23   +inf  -635.928390    4      1      
iter:   2  04:29:30  -2.73  -2.77  -636.287118    4      1      
iter:   3  04:31:40  -3.09  -2.27  -635.946242    4      1      
iter:   4  04:33:50  -3.45  -2.70  -635.873677    3      1      
iter:   5  04:35:59  -3.70  -3.46  -635.869393    3      1      
iter:   6  04:38:09  -3.72  -3.49  -635.865558    3      1      
iter:   7  04:40:20  -3.93  -3.65  -635.863397    3      1      
iter:   8  04:42:30  -4.02  -3.58  -635.869318    3      1      
iter:   9  04:44:40  -4.51  -3.30  -635.862985    3      1      
iter:  10  04:46:50  -4.68  -3.53  -635.862564    2      1      
iter:  11  04:49:00  -5.11  -3.93  -635.863379    2      1      
iter:  12  04:51:11  -5.19  -3.89  -635.862871    3      1      
iter:  13  04:53:21  -5.52  -4.09  -635.862805    3      1      
iter:  14  04:55:31  -5.50  -4.17  -635.862598    3      1      
iter:  15  04:57:36  -5.85  -4.45  -635.862344    3      1      
iter:  16  04:59:46  -6.21  -4.30  -635.863520    3      1      
iter:  17  05:01:56  -6.22  -3.97  -635.862611    2      1      
iter:  18  05:04:06  -6.45  -4.50  -635.862580    2      1      
iter:  19  05:06:16  -6.73  -4.72  -635.862614    2      1      
iter:  20  05:08:26  -6.85  -4.66  -635.862615    2      1      
iter:  21  05:10:37  -7.03  -4.84  -635.862631    2      1      
iter:  22  05:12:47  -7.11  -4.85  -635.862224    2      1      
iter:  23  05:14:58  -7.32  -4.38  -635.862545    2      1      
iter:  24  05:17:06  -7.80  -5.21  -635.862555    2      1      

Converged after 24 iterations.

Dipole moment: (-59.239966, -42.746615, -0.295071) |e|*Ang

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

Kinetic:       +220.325912
Potential:     -429.701957
External:        +0.000000
XC:            -438.633690
Entropy (-ST):   -1.246263
Local:          +12.770311
--------------------------
Free energy:   -636.485687
Extrapolated:  -635.862555

Fermi level: -5.14114

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.01206    0.04794
  0   319     -4.95696    0.03041
  0   320     -4.95660    0.03032
  0   321     -4.94212    0.02672

  1   318     -5.25699    0.33825
  1   319     -5.23748    0.32169
  1   320     -5.21525    0.30100
  1   321     -5.15771    0.24060



Forces in eV/Ang:
  0 O    -0.00000    0.00673    0.77112
  1 Mo    0.00000   -0.02046   -3.07148
  2 Mo    0.00000   -0.00335    2.34963
  3 O     2.47295    0.00133   -0.41022
  4 O    -2.47295    0.00133   -0.41022
  5 O     0.00000   -0.01701    2.31901
  6 O     0.00000    0.00114   -3.03502
  7 Mo    0.00000   -0.18016   -0.17424
  8 Mo   -0.00000    0.05398   -0.16984
  9 O     2.62395    0.01932   -0.23455
 10 O    -2.62395    0.01932   -0.23455
 11 O     0.00000   -0.03148    2.20010
 12 O    -0.00000    0.02815    0.01508
 13 Mo    0.00000   -0.17433   -0.02873
 14 Mo    0.00000   -0.00415   -0.01805
 15 O    -0.01526    0.01597    0.03643
 16 O     0.01526    0.01597    0.03643
 17 O     0.00000   -0.02066    0.61689
 18 O     0.00000   -0.01029   -0.04484
 19 Mo   -0.00000    0.01782    0.04457
 20 Mo    0.00000   -0.09172   -1.42840
 21 O    -0.11082    0.14958    0.22379
 22 O     0.11082    0.14958    0.22379
 23 O     0.00000   -0.00392   -0.02254
 24 O     0.00000   -0.00246    0.76433
 25 Mo    0.00000   -0.00457   -3.10581
 26 Mo    0.00000   -0.00228    2.35975
 27 O     2.47713   -0.00060   -0.41166
 28 O    -2.47713   -0.00060   -0.41166
 29 O    -0.00000    0.00670    2.30092
 30 O     0.00000   -0.01761   -3.01347
 31 Mo   -0.00000    0.25840   -0.09069
 32 Mo    0.00000   -0.01019    0.01784
 33 O     2.61420   -0.03235   -0.25376
 34 O    -2.61420   -0.03235   -0.25376
 35 O    -0.00000    0.03221    2.21766
 36 O     0.00000   -0.04169    0.04147
 37 Mo   -0.00000    0.09158   -0.09097
 38 Mo   -0.00000    0.00925   -0.01314
 39 O    -0.01235   -0.00783    0.03744
 40 O     0.01235   -0.00783    0.03744
 41 O    -0.00000    0.06583    0.09442
 42 O     0.00000   -0.01605   -0.01651
 43 Mo   -0.00000    0.00432    0.03995
 44 Mo    0.00000   -0.07950   -2.88913
 45 O    -0.21373   -0.18042    0.30297
 46 O     0.21373   -0.18042    0.30297
 47 O     0.00000   -0.11098    0.06779
 48 O     0.00000   -0.00236    0.75861
 49 Mo   -0.00000    0.01666   -3.09168
 50 Mo   -0.00000    0.00416    2.34165
 51 O     2.47145    0.00019   -0.41299
 52 O    -2.47145    0.00019   -0.41299
 53 O    -0.00000    0.01719    2.31145
 54 O    -0.00000    0.00599   -3.00936
 55 Mo    0.00000   -0.02955    0.12851
 56 Mo    0.00000   -0.01870   -0.04782
 57 O     2.60442    0.02565   -0.26508
 58 O    -2.60442    0.02565   -0.26508
 59 O     0.00000   -0.07540    2.43183
 60 O     0.00000    0.00359    0.02025
 61 Mo   -0.00000    0.01250    0.02842
 62 Mo    0.00000    0.00279   -0.01649
 63 O     0.00204    0.00292    0.00122
 64 O    -0.00204    0.00292    0.00122
 65 O    -0.00000    0.11988   -0.13110
 66 O     0.00000    0.00787    0.02894
 67 Mo   -0.00000    0.13102   -0.04192
 68 Mo    0.00000   -0.17904    0.06766
 69 O     0.42369    0.30162   -0.39048
 70 O    -0.42369    0.30162   -0.39048
 71 O     0.00000   -0.03863   -0.01169
 72 N     0.00000   -1.83563    8.09871
 73 N    -0.00000    0.04001   -4.62786
 74 O    -0.00000    1.43982   -0.17159

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.800945   26.318462    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.877198   27.476056    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.601325   24.529642    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:21:58  -2.23   +inf  -635.917835    27     1      
iter:   2  05:24:08  -2.60  -2.66  -637.041320    3      1      
iter:   3  05:26:18  -2.99  -2.04  -635.877889    4      1      
iter:   4  05:28:28  -3.34  -2.70  -635.820798    3      1      
iter:   5  05:30:37  -3.67  -3.40  -635.816100    3      1      
iter:   6  05:32:48  -3.69  -3.49  -635.811784    3      1      
iter:   7  05:34:54  -3.93  -3.61  -635.809542    3      1      
iter:   8  05:37:04  -4.12  -3.57  -635.816366    3      1      
iter:   9  05:39:14  -4.41  -3.28  -635.808850    3      1      
iter:  10  05:41:24  -4.61  -3.54  -635.808224    2      1      
iter:  11  05:43:33  -5.15  -3.81  -635.808665    3      1      
iter:  12  05:45:44  -5.20  -3.96  -635.808471    3      1      
iter:  13  05:47:54  -5.28  -4.06  -635.808265    3      1      
iter:  14  05:50:05  -5.45  -4.21  -635.808970    3      1      
iter:  15  05:52:14  -5.66  -3.99  -635.807875    3      1      
iter:  16  05:54:24  -5.87  -4.18  -635.808366    2      1      
iter:  17  05:56:33  -6.19  -4.44  -635.808266    2      1      
iter:  18  05:58:44  -6.44  -4.40  -635.808187    2      1      
iter:  19  06:00:54  -6.64  -4.68  -635.808172    2      1      
iter:  20  06:03:05  -6.66  -4.75  -635.808089    2      1      
iter:  21  06:05:11  -7.11  -4.88  -635.808261    2      1      
iter:  22  06:07:21  -7.26  -4.68  -635.808090    2      1      
iter:  23  06:09:31  -7.47  -4.93  -635.808106    2      1      

Converged after 23 iterations.

Dipole moment: (-59.240033, -42.747464, -0.282728) |e|*Ang

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

Kinetic:       +218.982528
Potential:     -428.612820
External:        +0.000000
XC:            -438.316983
Entropy (-ST):   -1.246439
Local:          +12.762389
--------------------------
Free energy:   -636.431325
Extrapolated:  -635.808106

Fermi level: -5.12931

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.00046    0.04802
  0   319     -4.94568    0.03055
  0   320     -4.94472    0.03030
  0   321     -4.93036    0.02674

  1   318     -5.24508    0.33818
  1   319     -5.22587    0.32188
  1   320     -5.20311    0.30069
  1   321     -5.14606    0.24079



Forces in eV/Ang:
  0 O    -0.00000    0.00674    0.77026
  1 Mo    0.00000   -0.02036   -3.07156
  2 Mo    0.00000   -0.00334    2.34909
  3 O     2.47343    0.00135   -0.41032
  4 O    -2.47343    0.00135   -0.41032
  5 O     0.00000   -0.01698    2.31953
  6 O     0.00000    0.00114   -3.03484
  7 Mo    0.00000   -0.18011   -0.17383
  8 Mo   -0.00000    0.05399   -0.16980
  9 O     2.62430    0.01933   -0.23405
 10 O    -2.62430    0.01933   -0.23405
 11 O     0.00000   -0.03145    2.20033
 12 O    -0.00000    0.02893    0.01630
 13 Mo    0.00000   -0.17452   -0.02831
 14 Mo    0.00000   -0.00425   -0.01676
 15 O    -0.01518    0.01589    0.03688
 16 O     0.01518    0.01589    0.03688
 17 O     0.00000   -0.01908    0.61676
 18 O     0.00000   -0.01009   -0.04447
 19 Mo   -0.00000    0.01793    0.04469
 20 Mo    0.00000   -0.10121   -1.42248
 21 O    -0.11059    0.14895    0.22465
 22 O     0.11059    0.14895    0.22465
 23 O     0.00000   -0.00460   -0.01890
 24 O     0.00000   -0.00244    0.76354
 25 Mo    0.00000   -0.00474   -3.10592
 26 Mo    0.00000   -0.00229    2.35921
 27 O     2.47761   -0.00058   -0.41178
 28 O    -2.47761   -0.00058   -0.41178
 29 O    -0.00000    0.00671    2.30147
 30 O     0.00000   -0.01764   -3.01326
 31 Mo   -0.00000    0.25836   -0.09009
 32 Mo    0.00000   -0.01004    0.01816
 33 O     2.61460   -0.03233   -0.25332
 34 O    -2.61460   -0.03233   -0.25332
 35 O    -0.00000    0.03217    2.21815
 36 O     0.00000   -0.04164    0.04219
 37 Mo   -0.00000    0.08817   -0.09075
 38 Mo   -0.00000    0.00937   -0.01103
 39 O    -0.01248   -0.00778    0.03789
 40 O     0.01248   -0.00778    0.03789
 41 O    -0.00000    0.06612    0.10076
 42 O     0.00000   -0.01614   -0.01734
 43 Mo   -0.00000    0.00566    0.03881
 44 Mo    0.00000   -0.11276   -3.00758
 45 O    -0.21240   -0.18360    0.30752
 46 O     0.21240   -0.18360    0.30752
 47 O     0.00000   -0.11283    0.07136
 48 O     0.00000   -0.00239    0.75782
 49 Mo   -0.00000    0.01673   -3.09186
 50 Mo   -0.00000    0.00415    2.34109
 51 O     2.47191    0.00016   -0.41309
 52 O    -2.47191    0.00016   -0.41309
 53 O    -0.00000    0.01714    2.31197
 54 O    -0.00000    0.00600   -3.00913
 55 Mo    0.00000   -0.02957    0.12890
 56 Mo    0.00000   -0.01887   -0.04778
 57 O     2.60489    0.02568   -0.26464
 58 O    -2.60489    0.02568   -0.26464
 59 O     0.00000   -0.07535    2.43241
 60 O     0.00000    0.00305    0.02134
 61 Mo   -0.00000    0.01433    0.03173
 62 Mo    0.00000    0.00284   -0.01497
 63 O     0.00197    0.00302    0.00150
 64 O    -0.00197    0.00302    0.00150
 65 O    -0.00000    0.12302   -0.13312
 66 O    -0.00000    0.00881    0.02857
 67 Mo   -0.00000    0.13485   -0.04370
 68 Mo    0.00000   -0.18483    0.06746
 69 O     0.44812    0.31859   -0.41674
 70 O    -0.44812    0.31859   -0.41674
 71 O     0.00000   -0.04028   -0.01051
 72 N     0.00000   -1.80782    9.04053
 73 N    -0.00000    0.02418   -5.71739
 74 O    -0.00000    1.37255    0.06078

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.819134   26.327163    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.854510   27.499493    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.618957   24.522203    ( 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  06:16:37  -2.21   +inf  -636.019654    34     1      
iter:   2  06:18:48  -2.26  -2.43  -640.453828    36     1      
iter:   3  06:20:58  -2.71  -1.76  -635.883352    4      1      
iter:   4  06:23:08  -3.05  -2.51  -635.748103    4      1      
iter:   5  06:25:18  -3.52  -3.21  -635.742578    3      1      
iter:   6  06:27:28  -3.63  -3.40  -635.736297    3      1      
iter:   7  06:29:38  -3.75  -3.59  -635.732846    3      1      
iter:   8  06:31:44  -3.97  -3.52  -635.738750    3      1      
iter:   9  06:33:55  -4.38  -3.31  -635.730702    3      1      
iter:  10  06:36:05  -4.65  -3.42  -635.731136    3      1      
iter:  11  06:38:15  -4.68  -3.49  -635.730857    3      1      
iter:  12  06:40:25  -4.85  -3.96  -635.730293    3      1      
iter:  13  06:42:35  -4.96  -4.00  -635.730361    3      1      
iter:  14  06:44:45  -5.30  -4.09  -635.729756    3      1      
iter:  15  06:46:55  -5.48  -4.09  -635.730268    3      1      
iter:  16  06:49:05  -5.58  -4.17  -635.730957    3      1      
iter:  17  06:51:14  -5.88  -3.87  -635.730043    3      1      
iter:  18  06:53:25  -6.11  -4.39  -635.730187    2      1      
iter:  19  06:55:35  -6.31  -4.66  -635.730133    2      1      
iter:  20  06:57:45  -6.71  -4.80  -635.730198    2      1      
iter:  21  06:59:55  -7.03  -4.73  -635.730085    2      1      
iter:  22  07:02:06  -7.11  -4.91  -635.729997    2      1      
iter:  23  07:04:13  -7.37  -4.60  -635.730198    2      1      
iter:  24  07:06:21  -7.57  -4.79  -635.730099    2      1      

Converged after 24 iterations.

Dipole moment: (-59.240069, -42.748210, -0.274384) |e|*Ang

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

Kinetic:       +217.514547
Potential:     -427.417040
External:        +0.000000
XC:            -437.961487
Entropy (-ST):   -1.246498
Local:          +12.757129
--------------------------
Free energy:   -636.353348
Extrapolated:  -635.730099

Fermi level: -5.12131

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.99239    0.04800
  0   319     -4.93843    0.03075
  0   320     -4.93662    0.03027
  0   321     -4.92261    0.02680

  1   318     -5.23698    0.33810
  1   319     -5.21775    0.32178
  1   320     -5.19503    0.30062
  1   321     -5.13797    0.24070



Forces in eV/Ang:
  0 O    -0.00000    0.00673    0.77002
  1 Mo    0.00000   -0.02024   -3.07141
  2 Mo    0.00000   -0.00336    2.34898
  3 O     2.47333    0.00136   -0.41047
  4 O    -2.47333    0.00136   -0.41047
  5 O     0.00000   -0.01693    2.31977
  6 O     0.00000    0.00111   -3.03434
  7 Mo    0.00000   -0.18010   -0.17390
  8 Mo   -0.00000    0.05398   -0.17032
  9 O     2.62404    0.01934   -0.23398
 10 O    -2.62404    0.01934   -0.23398
 11 O     0.00000   -0.03138    2.19988
 12 O    -0.00000    0.02976    0.01687
 13 Mo    0.00000   -0.17473   -0.02952
 14 Mo    0.00000   -0.00436   -0.01697
 15 O    -0.01521    0.01586    0.03647
 16 O     0.01521    0.01586    0.03647
 17 O     0.00000   -0.01783    0.61546
 18 O     0.00000   -0.00996   -0.04479
 19 Mo   -0.00000    0.01792    0.04306
 20 Mo    0.00000   -0.11069   -1.42186
 21 O    -0.10950    0.14862    0.22480
 22 O     0.10950    0.14862    0.22480
 23 O     0.00000   -0.00569   -0.01761
 24 O     0.00000   -0.00242    0.76337
 25 Mo    0.00000   -0.00492   -3.10577
 26 Mo    0.00000   -0.00229    2.35909
 27 O     2.47753   -0.00059   -0.41194
 28 O    -2.47753   -0.00059   -0.41194
 29 O    -0.00000    0.00671    2.30177
 30 O     0.00000   -0.01765   -3.01275
 31 Mo   -0.00000    0.25836   -0.09002
 32 Mo    0.00000   -0.00989    0.01790
 33 O     2.61439   -0.03234   -0.25327
 34 O    -2.61439   -0.03234   -0.25327
 35 O    -0.00000    0.03213    2.21803
 36 O     0.00000   -0.04164    0.04252
 37 Mo   -0.00000    0.08423   -0.09214
 38 Mo   -0.00000    0.00951   -0.01107
 39 O    -0.01267   -0.00766    0.03768
 40 O     0.01267   -0.00766    0.03768
 41 O    -0.00000    0.06621    0.10774
 42 O     0.00000   -0.01637   -0.01791
 43 Mo   -0.00000    0.00687    0.03600
 44 Mo    0.00000   -0.13117   -3.09205
 45 O    -0.21133   -0.18582    0.31086
 46 O     0.21133   -0.18582    0.31086
 47 O     0.00000   -0.11515    0.07199
 48 O     0.00000   -0.00240    0.75767
 49 Mo   -0.00000    0.01680   -3.09180
 50 Mo   -0.00000    0.00416    2.34096
 51 O     2.47181    0.00017   -0.41324
 52 O    -2.47181    0.00017   -0.41324
 53 O    -0.00000    0.01708    2.31217
 54 O    -0.00000    0.00602   -3.00862
 55 Mo    0.00000   -0.02958    0.12881
 56 Mo    0.00000   -0.01903   -0.04826
 57 O     2.60476    0.02572   -0.26461
 58 O    -2.60476    0.02572   -0.26461
 59 O     0.00000   -0.07533    2.43236
 60 O     0.00000    0.00256    0.02158
 61 Mo   -0.00000    0.01675    0.03328
 62 Mo    0.00000    0.00291   -0.01507
 63 O     0.00188    0.00296    0.00115
 64 O    -0.00188    0.00296    0.00115
 65 O    -0.00000    0.12646   -0.13640
 66 O    -0.00000    0.00985    0.02809
 67 Mo   -0.00000    0.13810   -0.04765
 68 Mo    0.00000   -0.19109    0.06624
 69 O     0.47253    0.33464   -0.44202
 70 O    -0.47253    0.33464   -0.44202
 71 O     0.00000   -0.04118   -0.01154
 72 N     0.00000   -1.86233   10.22598
 73 N    -0.00000    0.16733   -6.95910
 74 O    -0.00000    1.30866    0.23885

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.835075   26.337627    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.836053   27.522180    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.633444   24.518426    ( 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  07:11:15  -2.34   +inf  -635.855570    31     1      
iter:   2  07:13:25  -2.44  -2.52  -638.593299    36     1      
iter:   3  07:15:35  -2.88  -1.86  -635.756082    4      1      
iter:   4  07:17:44  -3.20  -2.60  -635.670831    3      1      
iter:   5  07:19:54  -3.65  -3.30  -635.665977    3      1      
iter:   6  07:22:04  -3.68  -3.45  -635.660960    3      1      
iter:   7  07:24:15  -3.92  -3.63  -635.658709    3      1      
iter:   8  07:26:25  -4.15  -3.57  -635.663183    3      1      
iter:   9  07:28:35  -4.51  -3.40  -635.656955    3      1      
iter:  10  07:30:46  -4.67  -3.58  -635.657852    3      1      
iter:  11  07:32:55  -4.80  -3.59  -635.657088    3      1      
iter:  12  07:35:06  -5.09  -3.98  -635.656835    3      1      
iter:  13  07:37:12  -5.14  -4.10  -635.656742    3      1      
iter:  14  07:39:21  -5.49  -4.22  -635.655985    3      1      
iter:  15  07:41:31  -5.62  -3.85  -635.657092    3      1      
iter:  16  07:43:42  -5.83  -4.13  -635.656863    2      1      
iter:  17  07:45:52  -6.06  -4.18  -635.656560    3      1      
iter:  18  07:48:02  -6.17  -4.27  -635.656718    2      1      
iter:  19  07:50:12  -6.39  -4.72  -635.656677    2      1      
iter:  20  07:52:23  -6.66  -4.80  -635.656856    2      1      
iter:  21  07:54:34  -7.03  -4.58  -635.656676    2      1      
iter:  22  07:56:45  -7.27  -4.92  -635.656678    2      1      
iter:  23  07:58:55  -7.60  -4.91  -635.656764    2      1      

Converged after 23 iterations.

Dipole moment: (-59.240117, -42.749199, -0.270513) |e|*Ang

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

Kinetic:       +215.905019
Potential:     -426.107180
External:        +0.000000
XC:            -437.589922
Entropy (-ST):   -1.246434
Local:          +12.758537
--------------------------
Free energy:   -636.279981
Extrapolated:  -635.656764

Fermi level: -5.11785

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.98858    0.04787
  0   319     -4.93564    0.03093
  0   320     -4.93304    0.03025
  0   321     -4.91953    0.02688

  1   318     -5.23354    0.33812
  1   319     -5.21408    0.32160
  1   320     -5.19170    0.30075
  1   321     -5.13422    0.24037



Forces in eV/Ang:
  0 O    -0.00000    0.00673    0.77044
  1 Mo    0.00000   -0.02014   -3.07148
  2 Mo    0.00000   -0.00336    2.34890
  3 O     2.47263    0.00136   -0.41045
  4 O    -2.47263    0.00136   -0.41045
  5 O     0.00000   -0.01687    2.31928
  6 O     0.00000    0.00110   -3.03485
  7 Mo    0.00000   -0.18011   -0.17481
  8 Mo   -0.00000    0.05401   -0.17183
  9 O     2.62385    0.01936   -0.23440
 10 O    -2.62385    0.01936   -0.23440
 11 O     0.00000   -0.03130    2.19931
 12 O    -0.00000    0.03051    0.01714
 13 Mo    0.00000   -0.17495   -0.03025
 14 Mo    0.00000   -0.00440   -0.01654
 15 O    -0.01508    0.01580    0.03629
 16 O     0.01508    0.01580    0.03629
 17 O     0.00000   -0.01698    0.61518
 18 O     0.00000   -0.00973   -0.04455
 19 Mo   -0.00000    0.01829    0.04082
 20 Mo    0.00000   -0.11839   -1.42303
 21 O    -0.10856    0.14849    0.22314
 22 O     0.10856    0.14849    0.22314
 23 O     0.00000   -0.00651   -0.01727
 24 O     0.00000   -0.00241    0.76387
 25 Mo    0.00000   -0.00508   -3.10582
 26 Mo    0.00000   -0.00231    2.35900
 27 O     2.47684   -0.00060   -0.41193
 28 O    -2.47684   -0.00060   -0.41193
 29 O    -0.00000    0.00671    2.30142
 30 O     0.00000   -0.01760   -3.01327
 31 Mo   -0.00000    0.25837   -0.09088
 32 Mo    0.00000   -0.00976    0.01666
 33 O     2.61421   -0.03233   -0.25372
 34 O    -2.61421   -0.03233   -0.25372
 35 O    -0.00000    0.03212    2.21775
 36 O     0.00000   -0.04159    0.04271
 37 Mo   -0.00000    0.08026   -0.09329
 38 Mo   -0.00000    0.00959   -0.01113
 39 O    -0.01254   -0.00749    0.03784
 40 O     0.01254   -0.00749    0.03784
 41 O    -0.00000    0.06611    0.11749
 42 O     0.00000   -0.01689   -0.01840
 43 Mo   -0.00000    0.00780    0.03262
 44 Mo    0.00000   -0.10707   -3.02692
 45 O    -0.21217   -0.18580    0.31176
 46 O     0.21217   -0.18580    0.31176
 47 O     0.00000   -0.11703    0.07103
 48 O     0.00000   -0.00242    0.75817
 49 Mo   -0.00000    0.01687   -3.09194
 50 Mo   -0.00000    0.00419    2.34088
 51 O     2.47112    0.00018   -0.41322
 52 O    -2.47112    0.00018   -0.41322
 53 O    -0.00000    0.01700    2.31162
 54 O    -0.00000    0.00598   -3.00913
 55 Mo    0.00000   -0.02960    0.12792
 56 Mo    0.00000   -0.01923   -0.04966
 57 O     2.60466    0.02573   -0.26505
 58 O    -2.60466    0.02573   -0.26505
 59 O     0.00000   -0.07532    2.43217
 60 O     0.00000    0.00206    0.02161
 61 Mo   -0.00000    0.01949    0.03454
 62 Mo    0.00000    0.00291   -0.01499
 63 O     0.00204    0.00284    0.00118
 64 O    -0.00204    0.00284    0.00118
 65 O    -0.00000    0.12956   -0.13804
 66 O    -0.00000    0.01089    0.02754
 67 Mo   -0.00000    0.13958   -0.05009
 68 Mo    0.00000   -0.19719    0.06579
 69 O     0.48959    0.34482   -0.46366
 70 O    -0.48959    0.34482   -0.46366
 71 O     0.00000   -0.04137   -0.01353
 72 N     0.00000   -1.98598   11.09245
 73 N    -0.00000    0.29882   -7.83240
 74 O    -0.00000    1.19932    0.29165

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.850587   26.349175    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.817807   27.545935    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.646383   24.515793    ( 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  08:05:33  -2.35   +inf  -635.683202    36     1      
iter:   2  08:07:43  -2.71  -2.65  -636.397166    4      1      
iter:   3  08:09:53  -3.07  -2.13  -635.686172    4      1      
iter:   4  08:12:00  -3.45  -2.61  -635.580875    3      1      
iter:   5  08:14:08  -3.73  -3.33  -635.574500    3      1      
iter:   6  08:16:18  -3.70  -3.41  -635.569984    3      1      
iter:   7  08:18:29  -4.11  -3.64  -635.568117    3      1      
iter:   8  08:20:39  -4.12  -3.55  -635.580697    2      1      
iter:   9  08:22:50  -4.34  -3.12  -635.567297    3      1      
iter:  10  08:25:00  -4.65  -3.55  -635.566141    3      1      
iter:  11  08:27:09  -5.16  -3.84  -635.566505    3      1      
iter:  12  08:29:20  -5.04  -3.98  -635.566176    3      1      
iter:  13  08:31:30  -5.19  -4.11  -635.565947    3      1      
iter:  14  08:33:41  -5.36  -4.22  -635.566869    3      1      
iter:  15  08:35:52  -5.76  -3.93  -635.565866    3      1      
iter:  16  08:38:02  -5.98  -4.34  -635.566223    2      1      
iter:  17  08:40:13  -6.18  -4.34  -635.566114    2      1      
iter:  18  08:42:23  -6.35  -4.31  -635.566040    2      1      
iter:  19  08:44:33  -6.47  -4.60  -635.565981    2      1      
iter:  20  08:46:43  -6.75  -4.73  -635.565844    2      1      
iter:  21  08:48:52  -7.47  -4.74  -635.566077    2      1      

Converged after 21 iterations.

Dipole moment: (-59.240174, -42.750372, -0.267145) |e|*Ang

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

Kinetic:       +214.136871
Potential:     -424.659550
External:        +0.000000
XC:            -437.184018
Entropy (-ST):   -1.246401
Local:          +12.763821
--------------------------
Free energy:   -636.189277
Extrapolated:  -635.566077

Fermi level: -5.11496

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.98548    0.04779
  0   319     -4.93334    0.03109
  0   320     -4.93008    0.03022
  0   321     -4.91698    0.02696

  1   318     -5.23070    0.33816
  1   319     -5.21116    0.32157
  1   320     -5.18884    0.30077
  1   321     -5.13113    0.24015



Forces in eV/Ang:
  0 O    -0.00000    0.00673    0.77057
  1 Mo    0.00000   -0.02006   -3.07209
  2 Mo    0.00000   -0.00337    2.34819
  3 O     2.47204    0.00137   -0.41067
  4 O    -2.47204    0.00137   -0.41067
  5 O     0.00000   -0.01684    2.31871
  6 O     0.00000    0.00110   -3.03567
  7 Mo    0.00000   -0.18006   -0.17515
  8 Mo   -0.00000    0.05406   -0.17266
  9 O     2.62397    0.01937   -0.23453
 10 O    -2.62397    0.01937   -0.23453
 11 O     0.00000   -0.03125    2.19943
 12 O    -0.00000    0.03126    0.01791
 13 Mo    0.00000   -0.17498   -0.03079
 14 Mo    0.00000   -0.00438   -0.01604
 15 O    -0.01491    0.01573    0.03644
 16 O     0.01491    0.01573    0.03644
 17 O     0.00000   -0.01614    0.61526
 18 O     0.00000   -0.00951   -0.04460
 19 Mo   -0.00000    0.01797    0.04145
 20 Mo    0.00000   -0.12555   -1.42001
 21 O    -0.10818    0.14829    0.22223
 22 O     0.10818    0.14829    0.22223
 23 O     0.00000   -0.00708   -0.01607
 24 O     0.00000   -0.00239    0.76409
 25 Mo    0.00000   -0.00523   -3.10643
 26 Mo    0.00000   -0.00233    2.35827
 27 O     2.47625   -0.00060   -0.41216
 28 O    -2.47625   -0.00060   -0.41216
 29 O    -0.00000    0.00673    2.30098
 30 O     0.00000   -0.01756   -3.01414
 31 Mo   -0.00000    0.25833   -0.09115
 32 Mo    0.00000   -0.00964    0.01608
 33 O     2.61435   -0.03230   -0.25389
 34 O    -2.61435   -0.03230   -0.25389
 35 O    -0.00000    0.03210    2.21800
 36 O     0.00000   -0.04157    0.04327
 37 Mo   -0.00000    0.07645   -0.09436
 38 Mo   -0.00000    0.00970   -0.01079
 39 O    -0.01232   -0.00733    0.03826
 40 O     0.01232   -0.00733    0.03826
 41 O    -0.00000    0.06602    0.12701
 42 O     0.00000   -0.01709   -0.01890
 43 Mo   -0.00000    0.00974    0.03228
 44 Mo    0.00000   -0.07184   -2.91931
 45 O    -0.21357   -0.18539    0.31346
 46 O     0.21357   -0.18539    0.31346
 47 O     0.00000   -0.11751    0.07080
 48 O     0.00000   -0.00245    0.75838
 49 Mo   -0.00000    0.01694   -3.09260
 50 Mo   -0.00000    0.00420    2.34015
 51 O     2.47053    0.00017   -0.41345
 52 O    -2.47053    0.00017   -0.41345
 53 O    -0.00000    0.01695    2.31101
 54 O    -0.00000    0.00594   -3.00995
 55 Mo    0.00000   -0.02962    0.12752
 56 Mo    0.00000   -0.01943   -0.05045
 57 O     2.60486    0.02574   -0.26523
 58 O    -2.60486    0.02574   -0.26523
 59 O     0.00000   -0.07531    2.43244
 60 O     0.00000    0.00148    0.02215
 61 Mo   -0.00000    0.02208    0.03574
 62 Mo    0.00000    0.00282   -0.01464
 63 O     0.00222    0.00275    0.00164
 64 O    -0.00222    0.00275    0.00164
 65 O    -0.00000    0.13222   -0.13940
 66 O    -0.00000    0.01164    0.02725
 67 Mo   -0.00000    0.14015   -0.04756
 68 Mo    0.00000   -0.20295    0.06928
 69 O     0.50386    0.35262   -0.48258
 70 O    -0.50386    0.35262   -0.48258
 71 O     0.00000   -0.04240   -0.01491
 72 N     0.00000   -2.05389   11.90642
 73 N    -0.00000    0.56289   -8.76396
 74 O    -0.00000    1.07748    0.28096

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.861225   26.358867    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.805736   27.563498    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.662739   24.514452    ( 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  08:57:33  -2.58   +inf  -635.570733    4      1      
iter:   2  08:59:43  -3.06  -2.72  -635.642039    4      1      
iter:   3  09:01:52  -3.41  -2.61  -635.603396    4      1      
iter:   4  09:04:02  -3.80  -2.68  -635.518403    3      1      
iter:   5  09:06:12  -4.01  -3.20  -635.513796    3      1      
iter:   6  09:08:23  -3.97  -3.44  -635.512136    3      1      
iter:   7  09:10:32  -4.50  -3.72  -635.511409    3      1      
iter:   8  09:12:43  -4.46  -3.65  -635.511462    3      1      
iter:   9  09:14:53  -4.82  -3.96  -635.510510    3      1      
iter:  10  09:17:04  -4.92  -3.93  -635.511028    3      1      
iter:  11  09:19:14  -5.07  -3.94  -635.510371    3      1      
iter:  12  09:21:25  -5.52  -4.10  -635.510116    2      1      
iter:  13  09:23:36  -5.92  -4.03  -635.511042    2      1      
iter:  14  09:25:41  -6.03  -4.12  -635.510536    3      1      
iter:  15  09:27:51  -6.07  -4.45  -635.510372    3      1      
iter:  16  09:30:02  -6.43  -4.34  -635.510797    2      1      
iter:  17  09:32:12  -6.75  -4.43  -635.510555    2      1      
iter:  18  09:34:22  -6.76  -4.77  -635.510635    2      1      
iter:  19  09:36:33  -7.03  -4.83  -635.510592    2      1      
iter:  20  09:38:44  -7.32  -5.17  -635.510591    2      1      
iter:  21  09:40:54  -7.58  -5.25  -635.510603    2      1      

Converged after 21 iterations.

Dipole moment: (-59.240280, -42.752306, -0.272063) |e|*Ang

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

Kinetic:       +212.505053
Potential:     -423.320357
External:        +0.000000
XC:            -436.840305
Entropy (-ST):   -1.246778
Local:          +12.768395
--------------------------
Free energy:   -636.133992
Extrapolated:  -635.510603

Fermi level: -5.11903

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.98999    0.04795
  0   319     -4.93785    0.03121
  0   320     -4.93411    0.03021
  0   321     -4.92156    0.02709

  1   318     -5.23456    0.33799
  1   319     -5.21541    0.32172
  1   320     -5.19240    0.30027
  1   321     -5.13556    0.24055



Forces in eV/Ang:
  0 O    -0.00000    0.00672    0.77011
  1 Mo    0.00000   -0.01994   -3.07128
  2 Mo    0.00000   -0.00336    2.34939
  3 O     2.47310    0.00138   -0.41039
  4 O    -2.47310    0.00138   -0.41039
  5 O     0.00000   -0.01681    2.31969
  6 O     0.00000    0.00108   -3.03478
  7 Mo    0.00000   -0.18000   -0.17470
  8 Mo   -0.00000    0.05414   -0.17255
  9 O     2.62406    0.01939   -0.23401
 10 O    -2.62406    0.01939   -0.23401
 11 O     0.00000   -0.03125    2.19920
 12 O    -0.00000    0.03232    0.01897
 13 Mo    0.00000   -0.17491   -0.03102
 14 Mo    0.00000   -0.00440   -0.01535
 15 O    -0.01517    0.01559    0.03659
 16 O     0.01517    0.01559    0.03659
 17 O     0.00000   -0.01514    0.61491
 18 O     0.00000   -0.00917   -0.04539
 19 Mo   -0.00000    0.01810    0.04403
 20 Mo    0.00000   -0.13482   -1.41552
 21 O    -0.10850    0.14779    0.22281
 22 O     0.10850    0.14779    0.22281
 23 O     0.00000   -0.00799   -0.01769
 24 O     0.00000   -0.00238    0.76375
 25 Mo    0.00000   -0.00543   -3.10563
 26 Mo    0.00000   -0.00233    2.35948
 27 O     2.47730   -0.00060   -0.41189
 28 O    -2.47730   -0.00060   -0.41189
 29 O    -0.00000    0.00674    2.30201
 30 O     0.00000   -0.01764   -3.01322
 31 Mo   -0.00000    0.25831   -0.09053
 32 Mo    0.00000   -0.00952    0.01638
 33 O     2.61446   -0.03229   -0.25339
 34 O    -2.61446   -0.03229   -0.25339
 35 O    -0.00000    0.03198    2.21806
 36 O     0.00000   -0.04154    0.04407
 37 Mo   -0.00000    0.07134   -0.09559
 38 Mo   -0.00000    0.00977   -0.00969
 39 O    -0.01253   -0.00722    0.03849
 40 O     0.01253   -0.00722    0.03849
 41 O    -0.00000    0.06508    0.14092
 42 O     0.00000   -0.01777   -0.02054
 43 Mo   -0.00000    0.01163    0.03232
 44 Mo   -0.00000    0.01954   -2.68559
 45 O    -0.21759   -0.18223    0.31790
 46 O     0.21759   -0.18223    0.31790
 47 O     0.00000   -0.11674    0.06845
 48 O     0.00000   -0.00247    0.75798
 49 Mo   -0.00000    0.01705   -3.09189
 50 Mo   -0.00000    0.00420    2.34133
 51 O     2.47159    0.00015   -0.41316
 52 O    -2.47159    0.00015   -0.41316
 53 O    -0.00000    0.01691    2.31197
 54 O    -0.00000    0.00602   -3.00901
 55 Mo    0.00000   -0.02968    0.12792
 56 Mo    0.00000   -0.01967   -0.05041
 57 O     2.60507    0.02577   -0.26472
 58 O    -2.60507    0.02577   -0.26472
 59 O     0.00000   -0.07521    2.43264
 60 O     0.00000    0.00054    0.02305
 61 Mo   -0.00000    0.02575    0.03764
 62 Mo    0.00000    0.00299   -0.01379
 63 O     0.00189    0.00279    0.00174
 64 O    -0.00189    0.00279    0.00174
 65 O    -0.00000    0.13557   -0.14140
 66 O    -0.00000    0.01278    0.02614
 67 Mo   -0.00000    0.14069   -0.04379
 68 Mo    0.00000   -0.20988    0.07359
 69 O     0.52043    0.35990   -0.50404
 70 O    -0.52043    0.35990   -0.50404
 71 O     0.00000   -0.04440   -0.01808
 72 N     0.00000   -2.19765   12.28166
 73 N    -0.00000    0.71587   -9.26669
 74 O    -0.00000    0.92989    0.14247

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.868757   26.367639    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.795878   27.578176    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.680465   24.512837    ( 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  09:45:46  -2.70   +inf  -635.560052    4      1      
iter:   2  09:47:57  -2.84  -2.70  -636.567311    3      1      
iter:   3  09:50:08  -3.29  -2.06  -635.517055    4      1      
iter:   4  09:52:18  -3.66  -2.77  -635.475379    3      1      
iter:   5  09:54:29  -4.05  -3.49  -635.471890    3      1      
iter:   6  09:56:39  -4.02  -3.56  -635.470775    3      1      
iter:   7  09:58:50  -4.54  -3.82  -635.469946    3      1      
iter:   8  10:01:00  -4.67  -3.73  -635.472527    2      1      
iter:   9  10:03:11  -4.94  -3.61  -635.469544    3      1      
iter:  10  10:05:22  -4.98  -3.77  -635.469582    3      1      
iter:  11  10:07:30  -5.59  -4.02  -635.470013    3      1      
iter:  12  10:09:38  -5.49  -3.98  -635.469683    3      1      
iter:  13  10:11:49  -5.52  -4.28  -635.469582    3      1      
iter:  14  10:14:00  -5.79  -4.41  -635.470009    3      1      
iter:  15  10:16:10  -6.28  -4.24  -635.469467    2      1      
iter:  16  10:18:20  -6.54  -4.41  -635.469787    2      1      
iter:  17  10:20:31  -6.52  -4.56  -635.469721    2      1      
iter:  18  10:22:41  -6.65  -4.70  -635.469623    2      1      
iter:  19  10:24:52  -7.20  -4.86  -635.469625    2      1      
iter:  20  10:27:02  -7.70  -5.09  -635.469630    2      1      

Converged after 20 iterations.

Dipole moment: (-59.240360, -42.754769, -0.276006) |e|*Ang

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

Kinetic:       +211.042953
Potential:     -422.125066
External:        +0.000000
XC:            -436.540225
Entropy (-ST):   -1.246970
Local:          +12.776193
--------------------------
Free energy:   -636.093115
Extrapolated:  -635.469630

Fermi level: -5.12265

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.99365    0.04796
  0   319     -4.94213    0.03138
  0   320     -4.93764    0.03019
  0   321     -4.92578    0.02723

  1   318     -5.23810    0.33793
  1   319     -5.21904    0.32173
  1   320     -5.19580    0.30006
  1   321     -5.13920    0.24057



Forces in eV/Ang:
  0 O    -0.00000    0.00672    0.77034
  1 Mo    0.00000   -0.01982   -3.07111
  2 Mo    0.00000   -0.00336    2.35026
  3 O     2.47321    0.00139   -0.41002
  4 O    -2.47321    0.00139   -0.41002
  5 O     0.00000   -0.01676    2.31981
  6 O     0.00000    0.00107   -3.03481
  7 Mo    0.00000   -0.17996   -0.17441
  8 Mo   -0.00000    0.05418   -0.17288
  9 O     2.62409    0.01939   -0.23391
 10 O    -2.62409    0.01939   -0.23391
 11 O     0.00000   -0.03120    2.19918
 12 O    -0.00000    0.03340    0.01994
 13 Mo    0.00000   -0.17490   -0.03189
 14 Mo    0.00000   -0.00437   -0.01490
 15 O    -0.01529    0.01537    0.03647
 16 O     0.01529    0.01537    0.03647
 17 O     0.00000   -0.01399    0.61564
 18 O     0.00000   -0.00878   -0.04563
 19 Mo   -0.00000    0.01849    0.04531
 20 Mo    0.00000   -0.14512   -1.41417
 21 O    -0.10813    0.14746    0.22105
 22 O     0.10813    0.14746    0.22105
 23 O     0.00000   -0.00925   -0.01875
 24 O     0.00000   -0.00236    0.76411
 25 Mo    0.00000   -0.00567   -3.10547
 26 Mo    0.00000   -0.00233    2.36034
 27 O     2.47743   -0.00059   -0.41154
 28 O    -2.47743   -0.00059   -0.41154
 29 O    -0.00000    0.00676    2.30226
 30 O     0.00000   -0.01765   -3.01327
 31 Mo   -0.00000    0.25828   -0.09011
 32 Mo    0.00000   -0.00935    0.01618
 33 O     2.61453   -0.03227   -0.25331
 34 O    -2.61453   -0.03227   -0.25331
 35 O    -0.00000    0.03191    2.21836
 36 O     0.00000   -0.04146    0.04473
 37 Mo   -0.00000    0.06558   -0.09723
 38 Mo   -0.00000    0.00986   -0.00944
 39 O    -0.01256   -0.00696    0.03873
 40 O     0.01256   -0.00696    0.03873
 41 O    -0.00000    0.06366    0.15705
 42 O     0.00000   -0.01850   -0.02139
 43 Mo   -0.00000    0.01367    0.03099
 44 Mo   -0.00000    0.12206   -2.44292
 45 O    -0.22219   -0.17855    0.31999
 46 O     0.22219   -0.17855    0.31999
 47 O     0.00000   -0.11679    0.06594
 48 O     0.00000   -0.00250    0.75832
 49 Mo   -0.00000    0.01718   -3.09183
 50 Mo   -0.00000    0.00419    2.34219
 51 O     2.47169    0.00015   -0.41279
 52 O    -2.47169    0.00015   -0.41279
 53 O    -0.00000    0.01683    2.31207
 54 O    -0.00000    0.00603   -3.00903
 55 Mo    0.00000   -0.02971    0.12816
 56 Mo    0.00000   -0.01994   -0.05074
 57 O     2.60523    0.02580   -0.26466
 58 O    -2.60523    0.02580   -0.26466
 59 O     0.00000   -0.07516    2.43304
 60 O     0.00000   -0.00044    0.02381
 61 Mo   -0.00000    0.03008    0.03924
 62 Mo    0.00000    0.00298   -0.01360
 63 O     0.00172    0.00274    0.00181
 64 O    -0.00172    0.00274    0.00181
 65 O    -0.00000    0.13937   -0.14307
 66 O    -0.00000    0.01403    0.02549
 67 Mo   -0.00000    0.14100   -0.04028
 68 Mo    0.00000   -0.21893    0.07706
 69 O     0.53805    0.36714   -0.52933
 70 O    -0.53805    0.36714   -0.52933
 71 O     0.00000   -0.04585   -0.02181
 72 N     0.00000   -2.24341   12.63941
 73 N    -0.00000    0.89693   -9.81615
 74 O    -0.00000    0.72489    0.04367

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.875217   26.375762    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.787926   27.591251    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.697578   24.511750    ( 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  10:35:39  -2.79   +inf  -635.519853    4      1      
iter:   2  10:37:49  -2.86  -2.70  -636.578670    3      1      
iter:   3  10:39:59  -3.29  -2.05  -635.472510    4      1      
iter:   4  10:42:08  -3.63  -2.80  -635.436636    3      1      
iter:   5  10:44:19  -4.09  -3.52  -635.433441    3      1      
iter:   6  10:46:34  -4.07  -3.59  -635.432611    3      1      
iter:   7  10:48:52  -4.60  -3.86  -635.431905    3      1      
iter:   8  10:51:09  -4.75  -3.77  -635.433761    2      1      
iter:   9  10:53:26  -5.05  -3.72  -635.431567    3      1      
iter:  10  10:55:43  -5.10  -3.82  -635.431736    3      1      
iter:  11  10:58:00  -5.49  -4.13  -635.432170    3      1      
iter:  12  11:00:17  -5.57  -3.98  -635.431822    3      1      
iter:  13  11:02:29  -5.70  -4.29  -635.431700    3      1      
iter:  14  11:04:47  -5.93  -4.45  -635.432195    3      1      
iter:  15  11:07:04  -6.33  -4.22  -635.431623    2      1      
iter:  16  11:09:22  -6.60  -4.45  -635.431854    2      1      
iter:  17  11:11:39  -6.64  -4.73  -635.431834    2      1      
iter:  18  11:13:56  -6.85  -4.88  -635.431737    2      1      
iter:  19  11:16:10  -7.46  -5.03  -635.431771    2      1      

Converged after 19 iterations.

Dipole moment: (-59.240475, -42.757353, -0.280368) |e|*Ang

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

Kinetic:       +209.643285
Potential:     -420.978202
External:        +0.000000
XC:            -436.258956
Entropy (-ST):   -1.247152
Local:          +12.785677
--------------------------
Free energy:   -636.055347
Extrapolated:  -635.431771

Fermi level: -5.12674

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.99771    0.04796
  0   319     -4.94691    0.03157
  0   320     -4.94163    0.03017
  0   321     -4.93051    0.02738

  1   318     -5.24208    0.33784
  1   319     -5.22304    0.32166
  1   320     -5.19972    0.29990
  1   321     -5.14326    0.24054



Forces in eV/Ang:
  0 O    -0.00000    0.00671    0.77059
  1 Mo    0.00000   -0.01969   -3.07082
  2 Mo    0.00000   -0.00336    2.35086
  3 O     2.47321    0.00139   -0.40981
  4 O    -2.47321    0.00139   -0.40981
  5 O     0.00000   -0.01670    2.31991
  6 O     0.00000    0.00105   -3.03469
  7 Mo    0.00000   -0.17993   -0.17449
  8 Mo   -0.00000    0.05424   -0.17353
  9 O     2.62398    0.01941   -0.23390
 10 O    -2.62398    0.01941   -0.23390
 11 O     0.00000   -0.03115    2.19883
 12 O    -0.00000    0.03448    0.02083
 13 Mo    0.00000   -0.17483   -0.03294
 14 Mo    0.00000   -0.00434   -0.01463
 15 O    -0.01535    0.01523    0.03638
 16 O     0.01535    0.01523    0.03638
 17 O     0.00000   -0.01310    0.61552
 18 O     0.00000   -0.00835   -0.04621
 19 Mo   -0.00000    0.01859    0.04644
 20 Mo    0.00000   -0.15528   -1.41166
 21 O    -0.10799    0.14723    0.21992
 22 O     0.10799    0.14723    0.21992
 23 O     0.00000   -0.01022   -0.01991
 24 O     0.00000   -0.00234    0.76449
 25 Mo    0.00000   -0.00590   -3.10518
 26 Mo    0.00000   -0.00234    2.36095
 27 O     2.47743   -0.00060   -0.41133
 28 O    -2.47743   -0.00060   -0.41133
 29 O    -0.00000    0.00677    2.30250
 30 O     0.00000   -0.01765   -3.01314
 31 Mo   -0.00000    0.25828   -0.09007
 32 Mo    0.00000   -0.00920    0.01571
 33 O     2.61443   -0.03225   -0.25332
 34 O    -2.61443   -0.03225   -0.25332
 35 O    -0.00000    0.03183    2.21825
 36 O     0.00000   -0.04138    0.04546
 37 Mo   -0.00000    0.05979   -0.09919
 38 Mo   -0.00000    0.00995   -0.00953
 39 O    -0.01254   -0.00676    0.03901
 40 O     0.01254   -0.00676    0.03901
 41 O    -0.00000    0.06225    0.17307
 42 O     0.00000   -0.01920   -0.02236
 43 Mo   -0.00000    0.01595    0.02963
 44 Mo   -0.00000    0.23322   -2.18883
 45 O    -0.22714   -0.17459    0.32315
 46 O     0.22714   -0.17459    0.32315
 47 O     0.00000   -0.11701    0.06368
 48 O     0.00000   -0.00252    0.75864
 49 Mo   -0.00000    0.01730   -3.09164
 50 Mo   -0.00000    0.00420    2.34278
 51 O     2.47169    0.00015   -0.41257
 52 O    -2.47169    0.00015   -0.41257
 53 O    -0.00000    0.01676    2.31211
 54 O    -0.00000    0.00605   -3.00889
 55 Mo    0.00000   -0.02976    0.12803
 56 Mo    0.00000   -0.02021   -0.05135
 57 O     2.60526    0.02582   -0.26466
 58 O    -2.60526    0.02582   -0.26466
 59 O     0.00000   -0.07512    2.43303
 60 O     0.00000   -0.00142    0.02449
 61 Mo   -0.00000    0.03447    0.04050
 62 Mo    0.00000    0.00302   -0.01353
 63 O     0.00172    0.00266    0.00197
 64 O    -0.00172    0.00266    0.00197
 65 O    -0.00000    0.14313   -0.14523
 66 O    -0.00000    0.01520    0.02460
 67 Mo   -0.00000    0.14116   -0.03746
 68 Mo    0.00000   -0.22718    0.08237
 69 O     0.55528    0.37334   -0.55334
 70 O    -0.55528    0.37334   -0.55334
 71 O     0.00000   -0.04721   -0.02518
 72 N     0.00000   -2.35593   12.88077
 73 N    -0.00000    0.98469  -10.07140
 74 O    -0.00000    0.55908   -0.04182

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.881522   26.383840    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.780006   27.604252    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.714752   24.510696    ( 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  11:23:17  -2.80   +inf  -635.459986    4      1      
iter:   2  11:25:35  -2.95  -2.76  -636.256963    4      1      
iter:   3  11:27:52  -3.37  -2.11  -635.421719    4      1      
iter:   4  11:30:10  -3.70  -2.85  -635.393586    3      1      
iter:   5  11:32:27  -4.12  -3.53  -635.390001    3      1      
iter:   6  11:34:45  -4.09  -3.55  -635.389423    3      1      
iter:   7  11:37:03  -4.65  -3.86  -635.388769    3      1      
iter:   8  11:39:20  -4.78  -3.76  -635.389850    3      1      
iter:   9  11:41:38  -4.96  -3.88  -635.388424    3      1      
iter:  10  11:43:50  -5.18  -3.83  -635.388626    3      1      
iter:  11  11:46:07  -5.66  -4.11  -635.389065    3      1      
iter:  12  11:48:24  -5.59  -4.03  -635.388558    3      1      
iter:  13  11:50:42  -5.70  -4.38  -635.388596    3      1      
iter:  14  11:53:00  -6.03  -4.45  -635.388576    2      1      
iter:  15  11:55:17  -6.20  -4.56  -635.389264    2      1      
iter:  16  11:57:34  -6.63  -4.12  -635.388505    2      1      
iter:  17  11:59:53  -6.79  -4.53  -635.388648    2      1      
iter:  18  12:02:10  -6.96  -4.88  -635.388674    2      1      
iter:  19  12:04:27  -7.31  -4.85  -635.388633    2      1      
iter:  20  12:06:43  -7.57  -5.05  -635.388628    2      1      

Converged after 20 iterations.

Dipole moment: (-59.240612, -42.759987, -0.285688) |e|*Ang

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

Kinetic:       +208.225036
Potential:     -419.811842
External:        +0.000000
XC:            -435.972715
Entropy (-ST):   -1.247345
Local:          +12.794565
--------------------------
Free energy:   -636.012300
Extrapolated:  -635.388628

Fermi level: -5.13206

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.00307    0.04797
  0   319     -4.95282    0.03173
  0   320     -4.94686    0.03014
  0   321     -4.93644    0.02753

  1   318     -5.24738    0.33782
  1   319     -5.22843    0.32172
  1   320     -5.20484    0.29970
  1   321     -5.14855    0.24051



Forces in eV/Ang:
  0 O    -0.00000    0.00669    0.77039
  1 Mo    0.00000   -0.01957   -3.07198
  2 Mo    0.00000   -0.00337    2.34960
  3 O     2.47308    0.00139   -0.41022
  4 O    -2.47308    0.00139   -0.41022
  5 O     0.00000   -0.01666    2.32018
  6 O     0.00000    0.00104   -3.03483
  7 Mo    0.00000   -0.17993   -0.17430
  8 Mo   -0.00000    0.05432   -0.17428
  9 O     2.62410    0.01942   -0.23370
 10 O    -2.62410    0.01942   -0.23370
 11 O     0.00000   -0.03113    2.19891
 12 O    -0.00000    0.03550    0.02186
 13 Mo    0.00000   -0.17468   -0.03338
 14 Mo    0.00000   -0.00436   -0.01386
 15 O    -0.01543    0.01507    0.03644
 16 O     0.01543    0.01507    0.03644
 17 O     0.00000   -0.01218    0.61482
 18 O     0.00000   -0.00804   -0.04663
 19 Mo   -0.00000    0.01905    0.05017
 20 Mo    0.00000   -0.16514   -1.40447
 21 O    -0.10788    0.14681    0.22024
 22 O     0.10788    0.14681    0.22024
 23 O     0.00000   -0.01096   -0.02029
 24 O     0.00000   -0.00232    0.76442
 25 Mo    0.00000   -0.00613   -3.10634
 26 Mo    0.00000   -0.00235    2.35968
 27 O     2.47732   -0.00060   -0.41176
 28 O    -2.47732   -0.00060   -0.41176
 29 O    -0.00000    0.00679    2.30289
 30 O     0.00000   -0.01768   -3.01334
 31 Mo   -0.00000    0.25831   -0.08978
 32 Mo    0.00000   -0.00905    0.01525
 33 O     2.61458   -0.03222   -0.25317
 34 O    -2.61458   -0.03222   -0.25317
 35 O    -0.00000    0.03177    2.21869
 36 O     0.00000   -0.04129    0.04630
 37 Mo   -0.00000    0.05413   -0.10057
 38 Mo   -0.00000    0.01014   -0.00906
 39 O    -0.01247   -0.00653    0.03940
 40 O     0.01247   -0.00653    0.03940
 41 O    -0.00000    0.06078    0.18812
 42 O     0.00000   -0.01982   -0.02342
 43 Mo   -0.00000    0.01796    0.03085
 44 Mo   -0.00000    0.34801   -1.93192
 45 O    -0.23222   -0.17071    0.32865
 46 O     0.23222   -0.17071    0.32865
 47 O     0.00000   -0.11666    0.06237
 48 O     0.00000   -0.00255    0.75855
 49 Mo   -0.00000    0.01743   -3.09290
 50 Mo   -0.00000    0.00423    2.34149
 51 O     2.47157    0.00015   -0.41298
 52 O    -2.47157    0.00015   -0.41298
 53 O    -0.00000    0.01669    2.31237
 54 O    -0.00000    0.00608   -3.00905
 55 Mo    0.00000   -0.02981    0.12822
 56 Mo    0.00000   -0.02051   -0.05207
 57 O     2.60549    0.02584   -0.26450
 58 O    -2.60549    0.02584   -0.26450
 59 O     0.00000   -0.07504    2.43357
 60 O     0.00000   -0.00239    0.02525
 61 Mo   -0.00000    0.03876    0.04241
 62 Mo    0.00000    0.00297   -0.01303
 63 O     0.00153    0.00257    0.00225
 64 O    -0.00153    0.00257    0.00225
 65 O    -0.00000    0.14678   -0.14768
 66 O    -0.00000    0.01633    0.02386
 67 Mo   -0.00000    0.14132   -0.03192
 68 Mo    0.00000   -0.23498    0.09074
 69 O     0.57326    0.37955   -0.57634
 70 O    -0.57326    0.37955   -0.57634
 71 O     0.00000   -0.04923   -0.02761
 72 N     0.00000   -2.42543   13.12005
 73 N    -0.00000    1.10305  -10.38810
 74 O    -0.00000    0.39554   -0.15163

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.888188   26.392117    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.774805   27.615882    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.729878   24.509769    ( 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  12:13:34  -2.92   +inf  -635.412727    4      1      
iter:   2  12:15:53  -3.07  -2.81  -635.992569    4      1      
iter:   3  12:18:10  -3.48  -2.18  -635.384689    3      1      
iter:   4  12:20:28  -3.82  -2.91  -635.361609    3      1      
iter:   5  12:22:46  -4.21  -3.62  -635.358762    3      1      
iter:   6  12:25:05  -4.21  -3.63  -635.358845    3      1      
iter:   7  12:27:22  -4.84  -3.96  -635.358368    3      1      
iter:   8  12:29:39  -4.97  -3.85  -635.359532    2      1      
iter:   9  12:31:57  -5.18  -3.91  -635.358232    3      1      
iter:  10  12:34:09  -5.39  -3.94  -635.358476    3      1      
iter:  11  12:36:26  -5.76  -4.21  -635.358792    3      1      
iter:  12  12:38:43  -5.78  -4.11  -635.358434    3      1      
iter:  13  12:40:59  -5.96  -4.45  -635.358474    3      1      
iter:  14  12:43:16  -6.26  -4.54  -635.358398    2      1      
iter:  15  12:45:35  -6.38  -4.58  -635.359275    2      1      
iter:  16  12:47:51  -6.61  -4.06  -635.358446    2      1      
iter:  17  12:50:09  -6.85  -4.75  -635.358482    2      1      
iter:  18  12:52:26  -7.18  -4.96  -635.358495    2      1      
iter:  19  12:54:43  -7.52  -4.94  -635.358485    2      1      

Converged after 19 iterations.

Dipole moment: (-59.240719, -42.762523, -0.289541) |e|*Ang

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

Kinetic:       +207.083369
Potential:     -418.875611
External:        +0.000000
XC:            -435.744895
Entropy (-ST):   -1.247524
Local:          +12.802414
--------------------------
Free energy:   -635.982247
Extrapolated:  -635.358485

Fermi level: -5.13557

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.00657    0.04796
  0   319     -4.95697    0.03190
  0   320     -4.95030    0.03012
  0   321     -4.94054    0.02767

  1   318     -5.25079    0.33774
  1   319     -5.23189    0.32167
  1   320     -5.20820    0.29955
  1   321     -5.15205    0.24049



Forces in eV/Ang:
  0 O    -0.00000    0.00668    0.77072
  1 Mo    0.00000   -0.01946   -3.07136
  2 Mo    0.00000   -0.00338    2.35051
  3 O     2.47309    0.00140   -0.40979
  4 O    -2.47309    0.00140   -0.40979
  5 O     0.00000   -0.01662    2.32032
  6 O     0.00000    0.00103   -3.03480
  7 Mo    0.00000   -0.17990   -0.17443
  8 Mo   -0.00000    0.05436   -0.17488
  9 O     2.62410    0.01944   -0.23362
 10 O    -2.62410    0.01944   -0.23362
 11 O     0.00000   -0.03110    2.19857
 12 O    -0.00000    0.03652    0.02274
 13 Mo    0.00000   -0.17453   -0.03411
 14 Mo    0.00000   -0.00432   -0.01333
 15 O    -0.01545    0.01494    0.03643
 16 O     0.01545    0.01494    0.03643
 17 O     0.00000   -0.01149    0.61502
 18 O     0.00000   -0.00758   -0.04705
 19 Mo   -0.00000    0.01900    0.05053
 20 Mo    0.00000   -0.17431   -1.40273
 21 O    -0.10788    0.14661    0.21867
 22 O     0.10788    0.14661    0.21867
 23 O     0.00000   -0.01158   -0.02137
 24 O     0.00000   -0.00230    0.76487
 25 Mo    0.00000   -0.00636   -3.10572
 26 Mo    0.00000   -0.00235    2.36063
 27 O     2.47736   -0.00063   -0.41133
 28 O    -2.47736   -0.00063   -0.41133
 29 O    -0.00000    0.00680    2.30317
 30 O     0.00000   -0.01767   -3.01329
 31 Mo   -0.00000    0.25830   -0.08981
 32 Mo    0.00000   -0.00891    0.01478
 33 O     2.61459   -0.03221   -0.25311
 34 O    -2.61459   -0.03221   -0.25311
 35 O    -0.00000    0.03169    2.21855
 36 O     0.00000   -0.04120    0.04697
 37 Mo   -0.00000    0.04885   -0.10205
 38 Mo   -0.00000    0.01018   -0.00881
 39 O    -0.01242   -0.00637    0.03972
 40 O     0.01242   -0.00637    0.03972
 41 O    -0.00000    0.05952    0.20257
 42 O     0.00000   -0.02051   -0.02432
 43 Mo   -0.00000    0.02022    0.02891
 44 Mo   -0.00000    0.45151   -1.71031
 45 O    -0.23673   -0.16716    0.33077
 46 O     0.23673   -0.16716    0.33077
 47 O     0.00000   -0.11667    0.06028
 48 O     0.00000   -0.00256    0.75896
 49 Mo   -0.00000    0.01755   -3.09237
 50 Mo   -0.00000    0.00424    2.34239
 51 O     2.47159    0.00016   -0.41255
 52 O    -2.47159    0.00016   -0.41255
 53 O    -0.00000    0.01664    2.31247
 54 O    -0.00000    0.00608   -3.00900
 55 Mo    0.00000   -0.02984    0.12801
 56 Mo    0.00000   -0.02075   -0.05263
 57 O     2.60564    0.02585   -0.26444
 58 O    -2.60564    0.02585   -0.26444
 59 O     0.00000   -0.07499    2.43351
 60 O     0.00000   -0.00334    0.02591
 61 Mo   -0.00000    0.04283    0.04386
 62 Mo    0.00000    0.00304   -0.01267
 63 O     0.00163    0.00252    0.00248
 64 O    -0.00163    0.00252    0.00248
 65 O    -0.00000    0.15017   -0.14936
 66 O    -0.00000    0.01736    0.02298
 67 Mo   -0.00000    0.14144   -0.02973
 68 Mo    0.00000   -0.24259    0.09605
 69 O     0.58888    0.38433   -0.59846
 70 O    -0.58888    0.38433   -0.59846
 71 O     0.00000   -0.05060   -0.03075
 72 N     0.00000   -2.44985   13.32280
 73 N    -0.00000    1.22613  -10.68240
 74 O    -0.00000    0.25603   -0.31007

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.894986   26.400810    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.770426   27.627258    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.744691   24.508380    ( 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  13:03:52  -2.96   +inf  -635.367459    4      1      
iter:   2  13:06:10  -3.24  -2.91  -635.715792    3      1      
iter:   3  13:08:27  -3.63  -2.28  -635.349021    3      1      
iter:   4  13:10:44  -3.95  -3.02  -635.334479    3      1      
iter:   5  13:13:01  -4.28  -3.68  -635.331787    3      1      
iter:   6  13:15:18  -4.31  -3.63  -635.332284    3      1      
iter:   7  13:17:35  -4.97  -4.01  -635.331901    3      1      
iter:   8  13:19:53  -5.08  -3.90  -635.332497    3      1      
iter:   9  13:22:11  -5.31  -4.14  -635.331916    3      1      
iter:  10  13:24:28  -5.46  -4.08  -635.332192    2      1      
iter:  11  13:26:45  -5.72  -4.23  -635.332162    3      1      
iter:  12  13:29:01  -6.04  -4.34  -635.331788    2      1      
iter:  13  13:31:13  -6.20  -4.28  -635.332156    2      1      
iter:  14  13:33:27  -6.50  -4.49  -635.331934    2      1      
iter:  15  13:35:45  -6.64  -4.46  -635.332199    2      1      
iter:  16  13:38:02  -7.04  -4.66  -635.332057    2      1      
iter:  17  13:40:20  -7.01  -4.75  -635.332124    2      1      
iter:  18  13:42:36  -7.27  -4.88  -635.332152    2      1      
iter:  19  13:44:50  -7.51  -4.92  -635.332106    2      1      

Converged after 19 iterations.

Dipole moment: (-59.240851, -42.765051, -0.292689) |e|*Ang

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

Kinetic:       +206.054555
Potential:     -418.031070
External:        +0.000000
XC:            -435.541169
Entropy (-ST):   -1.247668
Local:          +12.809412
--------------------------
Free energy:   -635.955940
Extrapolated:  -635.332106

Fermi level: -5.13866

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.00960    0.04795
  0   319     -4.96068    0.03207
  0   320     -4.95329    0.03010
  0   321     -4.94416    0.02780

  1   318     -5.25380    0.33768
  1   319     -5.23490    0.32160
  1   320     -5.21118    0.29944
  1   321     -5.15509    0.24044



Forces in eV/Ang:
  0 O    -0.00000    0.00667    0.77074
  1 Mo    0.00000   -0.01934   -3.07156
  2 Mo    0.00000   -0.00338    2.35020
  3 O     2.47299    0.00140   -0.40996
  4 O    -2.47299    0.00140   -0.40996
  5 O     0.00000   -0.01656    2.32034
  6 O     0.00000    0.00102   -3.03474
  7 Mo    0.00000   -0.17989   -0.17478
  8 Mo   -0.00000    0.05442   -0.17592
  9 O     2.62394    0.01945   -0.23373
 10 O    -2.62394    0.01945   -0.23373
 11 O     0.00000   -0.03107    2.19817
 12 O    -0.00000    0.03745    0.02353
 13 Mo    0.00000   -0.17432   -0.03487
 14 Mo    0.00000   -0.00433   -0.01282
 15 O    -0.01543    0.01486    0.03637
 16 O     0.01543    0.01486    0.03637
 17 O     0.00000   -0.01091    0.61416
 18 O     0.00000   -0.00733   -0.04745
 19 Mo   -0.00000    0.01890    0.05195
 20 Mo    0.00000   -0.18330   -1.39829
 21 O    -0.10757    0.14642    0.21862
 22 O     0.10757    0.14642    0.21862
 23 O     0.00000   -0.01213   -0.02118
 24 O     0.00000   -0.00229    0.76500
 25 Mo    0.00000   -0.00656   -3.10593
 26 Mo    0.00000   -0.00236    2.36030
 27 O     2.47726   -0.00062   -0.41151
 28 O    -2.47726   -0.00062   -0.41151
 29 O    -0.00000    0.00681    2.30329
 30 O     0.00000   -0.01766   -3.01323
 31 Mo   -0.00000    0.25833   -0.09007
 32 Mo    0.00000   -0.00876    0.01395
 33 O     2.61444   -0.03218   -0.25324
 34 O    -2.61444   -0.03218   -0.25324
 35 O    -0.00000    0.03163    2.21837
 36 O     0.00000   -0.04113    0.04765
 37 Mo   -0.00000    0.04385   -0.10351
 38 Mo   -0.00000    0.01030   -0.00866
 39 O    -0.01231   -0.00621    0.03997
 40 O     0.01231   -0.00621    0.03997
 41 O    -0.00000    0.05839    0.21559
 42 O     0.00000   -0.02108   -0.02502
 43 Mo   -0.00000    0.02228    0.02834
 44 Mo   -0.00000    0.54584   -1.51533
 45 O    -0.24084   -0.16426    0.33507
 46 O     0.24084   -0.16426    0.33507
 47 O     0.00000   -0.11676    0.05945
 48 O     0.00000   -0.00259    0.75905
 49 Mo   -0.00000    0.01765   -3.09267
 50 Mo   -0.00000    0.00425    2.34207
 51 O     2.47149    0.00015   -0.41272
 52 O    -2.47149    0.00015   -0.41272
 53 O    -0.00000    0.01658    2.31247
 54 O    -0.00000    0.00609   -3.00893
 55 Mo    0.00000   -0.02991    0.12762
 56 Mo    0.00000   -0.02101   -0.05360
 57 O     2.60560    0.02587   -0.26457
 58 O    -2.60560    0.02587   -0.26457
 59 O     0.00000   -0.07493    2.43334
 60 O     0.00000   -0.00420    0.02639
 61 Mo   -0.00000    0.04661    0.04531
 62 Mo    0.00000    0.00305   -0.01230
 63 O     0.00167    0.00240    0.00268
 64 O    -0.00167    0.00240    0.00268
 65 O    -0.00000    0.15352   -0.15195
 66 O    -0.00000    0.01837    0.02244
 67 Mo   -0.00000    0.14181   -0.02704
 68 Mo    0.00000   -0.24962    0.10389
 69 O     0.60562    0.38952   -0.61943
 70 O    -0.60562    0.38952   -0.61943
 71 O     0.00000   -0.05220   -0.03267
 72 N     0.00000   -2.53462   13.33752
 73 N    -0.00000    1.33471  -10.91950
 74 O    -0.00000    0.13432   -0.41046

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.901794   26.409502    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.766041   27.638640    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.759528   24.506988    ( 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  13:51:59  -2.96   +inf  -635.325438    4      1      
iter:   2  13:54:17  -3.39  -3.00  -635.509694    3      1      
iter:   3  13:56:35  -3.78  -2.41  -635.316681    3      1      
iter:   4  13:58:52  -4.10  -3.05  -635.302989    3      1      
iter:   5  14:01:03  -4.33  -3.66  -635.300323    3      1      
iter:   6  14:03:20  -4.36  -3.58  -635.300912    3      1      
iter:   7  14:05:36  -5.00  -4.01  -635.300524    3      1      
iter:   8  14:07:54  -5.07  -3.89  -635.300955    3      1      
iter:   9  14:10:10  -5.34  -4.20  -635.300643    3      1      
iter:  10  14:12:28  -5.45  -4.22  -635.300914    3      1      
iter:  11  14:14:44  -5.79  -4.19  -635.300454    3      1      
iter:  12  14:17:02  -5.98  -4.17  -635.301333    2      1      
iter:  13  14:19:19  -6.40  -4.12  -635.300644    2      1      
iter:  14  14:21:31  -6.65  -4.54  -635.300728    2      1      
iter:  15  14:23:47  -6.82  -4.74  -635.300872    2      1      
iter:  16  14:26:04  -6.59  -4.62  -635.300730    2      1      
iter:  17  14:28:21  -7.27  -5.05  -635.300772    2      1      
iter:  18  14:30:37  -7.47  -4.98  -635.300719    2      1      

Converged after 18 iterations.

Dipole moment: (-59.240929, -42.767584, -0.297740) |e|*Ang

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

Kinetic:       +205.048544
Potential:     -417.203497
External:        +0.000000
XC:            -435.338003
Entropy (-ST):   -1.247879
Local:          +12.816176
--------------------------
Free energy:   -635.924658
Extrapolated:  -635.300719

Fermi level: -5.14348

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.01452    0.04798
  0   319     -4.96598    0.03221
  0   320     -4.95805    0.03008
  0   321     -4.94947    0.02792

  1   318     -5.25861    0.33767
  1   319     -5.23986    0.32172
  1   320     -5.21575    0.29920
  1   321     -5.15997    0.24050



Forces in eV/Ang:
  0 O    -0.00000    0.00667    0.77072
  1 Mo    0.00000   -0.01924   -3.07238
  2 Mo    0.00000   -0.00338    2.34989
  3 O     2.47305    0.00141   -0.41013
  4 O    -2.47305    0.00141   -0.41013
  5 O     0.00000   -0.01653    2.32032
  6 O     0.00000    0.00100   -3.03526
  7 Mo    0.00000   -0.17985   -0.17437
  8 Mo   -0.00000    0.05449   -0.17602
  9 O     2.62428    0.01946   -0.23341
 10 O    -2.62428    0.01946   -0.23341
 11 O     0.00000   -0.03105    2.19851
 12 O    -0.00000    0.03839    0.02460
 13 Mo    0.00000   -0.17402   -0.03546
 14 Mo    0.00000   -0.00426   -0.01236
 15 O    -0.01545    0.01469    0.03650
 16 O     0.01545    0.01469    0.03650
 17 O     0.00000   -0.01016    0.61445
 18 O     0.00000   -0.00697   -0.04790
 19 Mo   -0.00000    0.01956    0.05571
 20 Mo    0.00000   -0.19237   -1.39476
 21 O    -0.10759    0.14599    0.21844
 22 O     0.10759    0.14599    0.21844
 23 O     0.00000   -0.01333   -0.02268
 24 O     0.00000   -0.00227    0.76510
 25 Mo    0.00000   -0.00677   -3.10677
 26 Mo    0.00000   -0.00237    2.35999
 27 O     2.47732   -0.00062   -0.41169
 28 O    -2.47732   -0.00062   -0.41169
 29 O    -0.00000    0.00683    2.30342
 30 O     0.00000   -0.01768   -3.01381
 31 Mo   -0.00000    0.25829   -0.08955
 32 Mo    0.00000   -0.00862    0.01407
 33 O     2.61481   -0.03215   -0.25296
 34 O    -2.61481   -0.03215   -0.25296
 35 O    -0.00000    0.03154    2.21906
 36 O     0.00000   -0.04104    0.04850
 37 Mo   -0.00000    0.03879   -0.10483
 38 Mo   -0.00000    0.01045   -0.00823
 39 O    -0.01225   -0.00599    0.04033
 40 O     0.01225   -0.00599    0.04033
 41 O    -0.00000    0.05695    0.22792
 42 O     0.00000   -0.02175   -0.02607
 43 Mo   -0.00000    0.02384    0.02941
 44 Mo   -0.00000    0.64972   -1.31932
 45 O    -0.24527   -0.16096    0.33782
 46 O     0.24527   -0.16096    0.33782
 47 O     0.00000   -0.11613    0.05751
 48 O     0.00000   -0.00262    0.75911
 49 Mo   -0.00000    0.01777   -3.09359
 50 Mo   -0.00000    0.00426    2.34175
 51 O     2.47155    0.00014   -0.41289
 52 O    -2.47155    0.00014   -0.41289
 53 O    -0.00000    0.01652    2.31243
 54 O    -0.00000    0.00612   -3.00946
 55 Mo    0.00000   -0.02993    0.12799
 56 Mo    0.00000   -0.02126   -0.05368
 57 O     2.60605    0.02589   -0.26429
 58 O    -2.60605    0.02589   -0.26429
 59 O     0.00000   -0.07484    2.43413
 60 O     0.00000   -0.00514    0.02717
 61 Mo   -0.00000    0.05053    0.04685
 62 Mo    0.00000    0.00293   -0.01188
 63 O     0.00146    0.00234    0.00295
 64 O    -0.00146    0.00234    0.00295
 65 O    -0.00000    0.15659   -0.15372
 66 O    -0.00000    0.01940    0.02173
 67 Mo   -0.00000    0.14205   -0.02159
 68 Mo    0.00000   -0.25725    0.11106
 69 O     0.62202    0.39493   -0.64053
 70 O    -0.62202    0.39493   -0.64053
 71 O     0.00000   -0.05390   -0.03588
 72 N     0.00000   -2.58796   13.37544
 73 N    -0.00000    1.40522  -11.01534
 74 O     0.00000   -0.08183   -0.49726

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.914486   26.418851    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.764076   27.653779    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.777520   24.508812    ( 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  14:39:50  -2.66   +inf  -635.441343    4      1      
iter:   2  14:42:08  -2.47  -2.49  -638.693496    35     1      
iter:   3  14:44:25  -2.92  -1.82  -635.320280    4      1      
iter:   4  14:46:41  -3.27  -2.58  -635.226038    4      1      
iter:   5  14:48:58  -3.81  -3.29  -635.221322    3      1      
iter:   6  14:51:15  -3.83  -3.47  -635.218361    3      1      
iter:   7  14:53:31  -4.22  -3.73  -635.217101    3      1      
iter:   8  14:55:45  -4.44  -3.64  -635.219456    2      1      
iter:   9  14:58:03  -4.84  -3.61  -635.216273    3      1      
iter:  10  15:00:20  -5.06  -3.60  -635.216700    3      1      
iter:  11  15:02:37  -5.07  -3.65  -635.216732    3      1      
iter:  12  15:04:54  -5.24  -4.10  -635.216385    3      1      
iter:  13  15:07:11  -5.20  -4.10  -635.216442    3      1      
iter:  14  15:09:28  -5.61  -4.30  -635.216057    3      1      
iter:  15  15:11:45  -5.78  -4.18  -635.216462    3      1      
iter:  16  15:14:02  -5.97  -4.36  -635.216706    2      1      
iter:  17  15:16:19  -6.39  -4.18  -635.216331    3      1      
iter:  18  15:18:32  -6.52  -4.50  -635.216497    2      1      
iter:  19  15:20:49  -6.59  -4.75  -635.216452    2      1      
iter:  20  15:23:05  -7.03  -4.89  -635.216501    2      1      
iter:  21  15:25:18  -7.45  -4.84  -635.216408    2      1      

Converged after 21 iterations.

Dipole moment: (-59.241096, -42.771053, -0.306816) |e|*Ang

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

Kinetic:       +203.284524
Potential:     -415.738010
External:        +0.000000
XC:            -434.971802
Entropy (-ST):   -1.248157
Local:          +12.832960
--------------------------
Free energy:   -635.840486
Extrapolated:  -635.216408

Fermi level: -5.15221

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.02325    0.04798
  0   319     -4.97535    0.03238
  0   320     -4.96667    0.03005
  0   321     -4.95915    0.02815

  1   318     -5.26726    0.33760
  1   319     -5.24852    0.32166
  1   320     -5.22428    0.29901
  1   321     -5.16865    0.24045



Forces in eV/Ang:
  0 O    -0.00000    0.00665    0.77123
  1 Mo    0.00000   -0.01910   -3.07246
  2 Mo    0.00000   -0.00338    2.35017
  3 O     2.47297    0.00141   -0.40996
  4 O    -2.47297    0.00141   -0.40996
  5 O     0.00000   -0.01646    2.32065
  6 O     0.00000    0.00100   -3.03506
  7 Mo    0.00000   -0.17983   -0.17448
  8 Mo   -0.00000    0.05458   -0.17711
  9 O     2.62416    0.01947   -0.23342
 10 O    -2.62416    0.01947   -0.23342
 11 O     0.00000   -0.03104    2.19820
 12 O    -0.00000    0.03964    0.02578
 13 Mo    0.00000   -0.17368   -0.03626
 14 Mo    0.00000   -0.00423   -0.01160
 15 O    -0.01572    0.01447    0.03639
 16 O     0.01572    0.01447    0.03639
 17 O     0.00000   -0.00975    0.61383
 18 O     0.00000   -0.00648   -0.04827
 19 Mo   -0.00000    0.02027    0.05740
 20 Mo    0.00000   -0.20274   -1.39232
 21 O    -0.10736    0.14580    0.21647
 22 O     0.10736    0.14580    0.21647
 23 O     0.00000   -0.01446   -0.02591
 24 O     0.00000   -0.00225    0.76577
 25 Mo    0.00000   -0.00704   -3.10685
 26 Mo    0.00000   -0.00237    2.36028
 27 O     2.47726   -0.00063   -0.41153
 28 O    -2.47726   -0.00063   -0.41153
 29 O    -0.00000    0.00685    2.30390
 30 O     0.00000   -0.01770   -3.01365
 31 Mo   -0.00000    0.25832   -0.08959
 32 Mo    0.00000   -0.00845    0.01312
 33 O     2.61470   -0.03212   -0.25298
 34 O    -2.61470   -0.03212   -0.25298
 35 O    -0.00000    0.03147    2.21910
 36 O     0.00000   -0.04094    0.04961
 37 Mo   -0.00000    0.03186   -0.10668
 38 Mo   -0.00000    0.01057   -0.00813
 39 O    -0.01226   -0.00569    0.04064
 40 O     0.01226   -0.00569    0.04064
 41 O    -0.00000    0.05506    0.24718
 42 O     0.00000   -0.02273   -0.02704
 43 Mo   -0.00000    0.02594    0.02756
 44 Mo   -0.00000    0.82569   -0.95600
 45 O    -0.25217   -0.15468    0.34070
 46 O     0.25217   -0.15468    0.34070
 47 O     0.00000   -0.11548    0.05220
 48 O     0.00000   -0.00264    0.75973
 49 Mo   -0.00000    0.01793   -3.09379
 50 Mo   -0.00000    0.00428    2.34202
 51 O     2.47147    0.00015   -0.41271
 52 O    -2.47147    0.00015   -0.41271
 53 O    -0.00000    0.01644    2.31272
 54 O    -0.00000    0.00615   -3.00928
 55 Mo    0.00000   -0.03001    0.12784
 56 Mo    0.00000   -0.02161   -0.05469
 57 O     2.60609    0.02590   -0.26430
 58 O    -2.60609    0.02590   -0.26430
 59 O     0.00000   -0.07478    2.43427
 60 O     0.00000   -0.00637    0.02794
 61 Mo   -0.00000    0.05613    0.04842
 62 Mo    0.00000    0.00297   -0.01156
 63 O     0.00129    0.00223    0.00311
 64 O    -0.00129    0.00223    0.00311
 65 O    -0.00000    0.16077   -0.15593
 66 O    -0.00000    0.02065    0.02091
 67 Mo   -0.00000    0.14138   -0.01737
 68 Mo    0.00000   -0.26760    0.12180
 69 O     0.63805    0.39606   -0.66434
 70 O    -0.63805    0.39606   -0.66434
 71 O     0.00000   -0.05524   -0.04168
 72 N     0.00000   -2.67253   13.68344
 73 N    -0.00000    1.60133  -11.44166
 74 O     0.00000   -0.30009   -0.77232

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.926819   26.428285    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.762047   27.668661    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.795430   24.510315    ( 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  15:30:20  -2.68   +inf  -635.307204    4      1      
iter:   2  15:32:38  -2.57  -2.54  -637.779663    37     1      
iter:   3  15:34:53  -3.00  -1.88  -635.205908    4      1      
iter:   4  15:37:10  -3.35  -2.65  -635.136854    3      1      
iter:   5  15:39:26  -3.88  -3.34  -635.132185    3      1      
iter:   6  15:41:44  -3.88  -3.49  -635.129856    3      1      
iter:   7  15:43:59  -4.33  -3.75  -635.128780    3      1      
iter:   8  15:46:16  -4.52  -3.66  -635.131143    2      1      
iter:   9  15:48:31  -4.90  -3.63  -635.128007    3      1      
iter:  10  15:50:49  -5.01  -3.67  -635.128605    3      1      
iter:  11  15:53:05  -5.12  -3.71  -635.128411    3      1      
iter:  12  15:55:22  -5.32  -4.10  -635.128209    3      1      
iter:  13  15:57:37  -5.36  -4.19  -635.128184    3      1      
iter:  14  15:59:52  -5.74  -4.35  -635.127692    3      1      
iter:  15  16:02:09  -5.88  -4.05  -635.128412    2      1      
iter:  16  16:04:26  -6.18  -4.33  -635.128248    2      1      
iter:  17  16:06:42  -6.54  -4.41  -635.128099    2      1      
iter:  18  16:08:56  -6.53  -4.42  -635.128303    2      1      
iter:  19  16:11:09  -6.73  -4.76  -635.128257    2      1      
iter:  20  16:13:22  -7.07  -4.90  -635.128299    2      1      
iter:  21  16:15:34  -7.47  -4.86  -635.128205    2      1      

Converged after 21 iterations.

Dipole moment: (-59.241255, -42.774557, -0.316682) |e|*Ang

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

Kinetic:       +201.620085
Potential:     -414.349166
External:        +0.000000
XC:            -434.621558
Entropy (-ST):   -1.248444
Local:          +12.846655
--------------------------
Free energy:   -635.752427
Extrapolated:  -635.128205

Fermi level: -5.16168

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03274    0.04799
  0   319     -4.98543    0.03255
  0   320     -4.97604    0.03003
  0   321     -4.96952    0.02837

  1   318     -5.27667    0.33755
  1   319     -5.25799    0.32166
  1   320     -5.23353    0.29878
  1   321     -5.17812    0.24045



Forces in eV/Ang:
  0 O    -0.00000    0.00665    0.77146
  1 Mo    0.00000   -0.01896   -3.07285
  2 Mo    0.00000   -0.00338    2.35012
  3 O     2.47296    0.00142   -0.40993
  4 O    -2.47296    0.00142   -0.40993
  5 O     0.00000   -0.01640    2.32079
  6 O     0.00000    0.00099   -3.03519
  7 Mo    0.00000   -0.17980   -0.17442
  8 Mo   -0.00000    0.05467   -0.17798
  9 O     2.62417    0.01948   -0.23337
 10 O    -2.62417    0.01948   -0.23337
 11 O     0.00000   -0.03102    2.19798
 12 O    -0.00000    0.04087    0.02688
 13 Mo    0.00000   -0.17323   -0.03706
 14 Mo    0.00000   -0.00412   -0.01104
 15 O    -0.01580    0.01428    0.03630
 16 O     0.01580    0.01428    0.03630
 17 O     0.00000   -0.00926    0.61320
 18 O     0.00000   -0.00601   -0.04899
 19 Mo   -0.00000    0.02043    0.06078
 20 Mo    0.00000   -0.21302   -1.38776
 21 O    -0.10743    0.14555    0.21533
 22 O     0.10743    0.14555    0.21533
 23 O     0.00000   -0.01548   -0.02805
 24 O     0.00000   -0.00223    0.76616
 25 Mo    0.00000   -0.00731   -3.10725
 26 Mo    0.00000   -0.00238    2.36022
 27 O     2.47725   -0.00063   -0.41151
 28 O    -2.47725   -0.00063   -0.41151
 29 O    -0.00000    0.00687    2.30421
 30 O     0.00000   -0.01772   -3.01383
 31 Mo   -0.00000    0.25834   -0.08943
 32 Mo    0.00000   -0.00827    0.01241
 33 O     2.61473   -0.03208   -0.25295
 34 O    -2.61473   -0.03208   -0.25295
 35 O    -0.00000    0.03136    2.21916
 36 O     0.00000   -0.04082    0.05063
 37 Mo   -0.00000    0.02497   -0.10848
 38 Mo   -0.00000    0.01070   -0.00801
 39 O    -0.01211   -0.00543    0.04096
 40 O     0.01211   -0.00543    0.04096
 41 O    -0.00000    0.05305    0.26511
 42 O     0.00000   -0.02365   -0.02844
 43 Mo   -0.00000    0.02856    0.02738
 44 Mo   -0.00000    0.99681   -0.62072
 45 O    -0.25894   -0.14860    0.34468
 46 O     0.25894   -0.14860    0.34468
 47 O     0.00000   -0.11435    0.04852
 48 O     0.00000   -0.00268    0.76006
 49 Mo   -0.00000    0.01808   -3.09431
 50 Mo   -0.00000    0.00430    2.34195
 51 O     2.47146    0.00014   -0.41268
 52 O    -2.47146    0.00014   -0.41268
 53 O    -0.00000    0.01636    2.31285
 54 O    -0.00000    0.00618   -3.00942
 55 Mo    0.00000   -0.03008    0.12785
 56 Mo    0.00000   -0.02197   -0.05549
 57 O     2.60624    0.02591   -0.26425
 58 O    -2.60624    0.02591   -0.26425
 59 O     0.00000   -0.07469    2.43445
 60 O     0.00000   -0.00761    0.02865
 61 Mo   -0.00000    0.06169    0.05006
 62 Mo    0.00000    0.00290   -0.01127
 63 O     0.00118    0.00211    0.00334
 64 O    -0.00118    0.00211    0.00334
 65 O    -0.00000    0.16482   -0.15850
 66 O    -0.00000    0.02185    0.02004
 67 Mo   -0.00000    0.14069   -0.01089
 68 Mo    0.00000   -0.27794    0.13460
 69 O     0.65453    0.39734   -0.68706
 70 O    -0.65453    0.39734   -0.68706
 71 O     0.00000   -0.05717   -0.04632
 72 N     0.00000   -2.83715   13.95333
 73 N    -0.00000    1.73726  -11.68742
 74 O     0.00000   -0.49727   -0.96748

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.938915   26.439310    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.760589   27.683696    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.815785   24.510987    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:20:31  -2.65   +inf  -635.207015    4      1      
iter:   2  16:22:47  -2.63  -2.58  -637.309551    3      1      
iter:   3  16:25:04  -3.07  -1.91  -635.115845    4      1      
iter:   4  16:27:20  -3.42  -2.70  -635.062834    3      1      
iter:   5  16:29:36  -3.93  -3.38  -635.058216    3      1      
iter:   6  16:31:53  -3.92  -3.51  -635.056733    3      1      
iter:   7  16:34:08  -4.43  -3.78  -635.055855    3      1      
iter:   8  16:36:22  -4.62  -3.70  -635.057906    2      1      
iter:   9  16:38:36  -4.98  -3.69  -635.055292    3      1      
iter:  10  16:40:53  -5.03  -3.74  -635.055888    3      1      
iter:  11  16:43:09  -5.17  -3.81  -635.055853    2      1      
iter:  12  16:45:25  -5.44  -4.12  -635.055667    3      1      
iter:  13  16:47:41  -5.53  -4.29  -635.055627    3      1      
iter:  14  16:49:58  -5.85  -4.40  -635.055329    3      1      
iter:  15  16:52:14  -6.09  -4.23  -635.056145    2      1      
iter:  16  16:54:28  -6.44  -4.19  -635.055663    2      1      
iter:  17  16:56:45  -6.75  -4.56  -635.055566    2      1      
iter:  18  16:59:02  -6.65  -4.47  -635.055747    2      1      
iter:  19  17:01:16  -6.94  -4.80  -635.055688    2      1      
iter:  20  17:03:29  -7.20  -4.99  -635.055705    2      1      
iter:  21  17:05:42  -7.57  -5.01  -635.055637    2      1      

Converged after 21 iterations.

Dipole moment: (-59.241429, -42.778745, -0.326025) |e|*Ang

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

Kinetic:       +200.045880
Potential:     -413.039063
External:        +0.000000
XC:            -434.297863
Entropy (-ST):   -1.248791
Local:          +12.859805
--------------------------
Free energy:   -635.680032
Extrapolated:  -635.055637

Fermi level: -5.17061

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.04171    0.04800
  0   319     -4.99506    0.03274
  0   320     -4.98486    0.03000
  0   321     -4.97940    0.02861

  1   318     -5.28551    0.33748
  1   319     -5.26692    0.32166
  1   320     -5.24220    0.29853
  1   321     -5.18706    0.24045



Forces in eV/Ang:
  0 O    -0.00000    0.00663    0.77157
  1 Mo    0.00000   -0.01880   -3.07329
  2 Mo    0.00000   -0.00339    2.34997
  3 O     2.47297    0.00142   -0.40997
  4 O    -2.47297    0.00142   -0.40997
  5 O     0.00000   -0.01634    2.32103
  6 O     0.00000    0.00098   -3.03520
  7 Mo    0.00000   -0.17977   -0.17420
  8 Mo   -0.00000    0.05477   -0.17879
  9 O     2.62422    0.01950   -0.23323
 10 O    -2.62422    0.01950   -0.23323
 11 O     0.00000   -0.03100    2.19783
 12 O    -0.00000    0.04226    0.02822
 13 Mo    0.00000   -0.17264   -0.03803
 14 Mo    0.00000   -0.00401   -0.01043
 15 O    -0.01591    0.01407    0.03621
 16 O     0.01591    0.01407    0.03621
 17 O     0.00000   -0.00868    0.61229
 18 O     0.00000   -0.00549   -0.04986
 19 Mo   -0.00000    0.02066    0.06465
 20 Mo    0.00000   -0.22499   -1.38245
 21 O    -0.10746    0.14524    0.21464
 22 O     0.10746    0.14524    0.21464
 23 O     0.00000   -0.01658   -0.02965
 24 O     0.00000   -0.00221    0.76645
 25 Mo    0.00000   -0.00763   -3.10770
 26 Mo    0.00000   -0.00239    2.36008
 27 O     2.47727   -0.00064   -0.41156
 28 O    -2.47727   -0.00064   -0.41156
 29 O    -0.00000    0.00690    2.30465
 30 O     0.00000   -0.01772   -3.01388
 31 Mo   -0.00000    0.25835   -0.08909
 32 Mo    0.00000   -0.00806    0.01179
 33 O     2.61478   -0.03204   -0.25283
 34 O    -2.61478   -0.03204   -0.25283
 35 O    -0.00000    0.03125    2.21933
 36 O     0.00000   -0.04067    0.05182
 37 Mo   -0.00000    0.01734   -0.11037
 38 Mo   -0.00000    0.01082   -0.00786
 39 O    -0.01199   -0.00515    0.04130
 40 O     0.01199   -0.00515    0.04130
 41 O    -0.00000    0.05083    0.28431
 42 O     0.00000   -0.02480   -0.02991
 43 Mo   -0.00000    0.03158    0.02717
 44 Mo   -0.00000    1.17599   -0.29475
 45 O    -0.26629   -0.14230    0.34948
 46 O     0.26629   -0.14230    0.34948
 47 O     0.00000   -0.11351    0.04539
 48 O     0.00000   -0.00271    0.76029
 49 Mo   -0.00000    0.01826   -3.09488
 50 Mo   -0.00000    0.00432    2.34179
 51 O     2.47147    0.00014   -0.41272
 52 O    -2.47147    0.00014   -0.41272
 53 O    -0.00000    0.01628    2.31306
 54 O    -0.00000    0.00621   -3.00944
 55 Mo    0.00000   -0.03015    0.12799
 56 Mo    0.00000   -0.02237   -0.05620
 57 O     2.60647    0.02593   -0.26413
 58 O    -2.60647    0.02593   -0.26413
 59 O     0.00000   -0.07460    2.43472
 60 O     0.00000   -0.00903    0.02948
 61 Mo   -0.00000    0.06784    0.05213
 62 Mo    0.00000    0.00284   -0.01094
 63 O     0.00104    0.00199    0.00360
 64 O    -0.00104    0.00199    0.00360
 65 O    -0.00000    0.16934   -0.16197
 66 O    -0.00000    0.02336    0.01889
 67 Mo   -0.00000    0.14018   -0.00402
 68 Mo    0.00000   -0.28996    0.15016
 69 O     0.67479    0.39949   -0.71369
 70 O    -0.67479    0.39949   -0.71369
 71 O     0.00000   -0.05925   -0.05056
 72 N     0.00000   -2.82959   14.14721
 73 N    -0.00000    1.88344  -12.02369
 74 O     0.00000   -0.70498   -1.21292

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.951578   26.452007    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.760338   27.698691    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.837785   24.510239    ( 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  17:10:48  -2.64   +inf  -635.117757    4      1      
iter:   2  17:13:04  -2.72  -2.63  -636.790087    3      1      
iter:   3  17:15:21  -3.16  -1.96  -635.040289    4      1      
iter:   4  17:17:37  -3.53  -2.79  -635.005171    3      1      
iter:   5  17:19:48  -3.98  -3.45  -635.000751    3      1      
iter:   6  17:22:04  -3.99  -3.55  -635.000253    3      1      
iter:   7  17:24:20  -4.58  -3.84  -634.999567    3      1      
iter:   8  17:26:36  -4.77  -3.76  -635.001133    2      1      
iter:   9  17:28:53  -5.09  -3.80  -634.999228    3      1      
iter:  10  17:31:09  -5.12  -3.81  -634.999755    3      1      
iter:  11  17:33:26  -5.25  -4.05  -635.000015    2      1      
iter:  12  17:35:41  -5.61  -4.05  -634.999790    3      1      
iter:  13  17:37:57  -5.77  -4.27  -634.999652    3      1      
iter:  14  17:40:13  -6.09  -4.47  -634.999834    2      1      
iter:  15  17:42:30  -6.47  -4.52  -634.999488    2      1      
iter:  16  17:44:46  -6.70  -4.43  -634.999874    2      1      
iter:  17  17:46:57  -6.95  -4.56  -634.999661    2      1      
iter:  18  17:49:13  -6.83  -4.64  -634.999755    2      1      
iter:  19  17:51:30  -7.18  -4.85  -634.999684    2      1      
iter:  20  17:53:45  -7.35  -5.12  -634.999684    2      1      
iter:  21  17:56:01  -7.79  -5.23  -634.999655    2      1      

Converged after 21 iterations.

Dipole moment: (-59.241615, -42.783398, -0.333963) |e|*Ang

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

Kinetic:       +198.664034
Potential:     -411.890491
External:        +0.000000
XC:            -434.020615
Entropy (-ST):   -1.249162
Local:          +12.871998
--------------------------
Free energy:   -635.624236
Extrapolated:  -634.999655

Fermi level: -5.17818

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.04934    0.04803
  0   319     -5.00345    0.03297
  0   320     -4.99233    0.02997
  0   321     -4.98792    0.02885

  1   318     -5.29298    0.33740
  1   319     -5.27451    0.32168
  1   320     -5.24949    0.29826
  1   321     -5.19463    0.24045



Forces in eV/Ang:
  0 O    -0.00000    0.00661    0.77167
  1 Mo    0.00000   -0.01863   -3.07367
  2 Mo    0.00000   -0.00340    2.34973
  3 O     2.47286    0.00142   -0.41005
  4 O    -2.47286    0.00142   -0.41005
  5 O     0.00000   -0.01628    2.32119
  6 O     0.00000    0.00096   -3.03531
  7 Mo    0.00000   -0.17973   -0.17416
  8 Mo   -0.00000    0.05486   -0.17969
  9 O     2.62430    0.01952   -0.23314
 10 O    -2.62430    0.01952   -0.23314
 11 O     0.00000   -0.03097    2.19770
 12 O    -0.00000    0.04376    0.02979
 13 Mo    0.00000   -0.17188   -0.03917
 14 Mo    0.00000   -0.00388   -0.00980
 15 O    -0.01593    0.01388    0.03618
 16 O     0.01593    0.01388    0.03618
 17 O     0.00000   -0.00814    0.61114
 18 O     0.00000   -0.00496   -0.05085
 19 Mo   -0.00000    0.02064    0.06862
 20 Mo    0.00000   -0.23837   -1.37606
 21 O    -0.10741    0.14488    0.21417
 22 O     0.10741    0.14488    0.21417
 23 O     0.00000   -0.01760   -0.03034
 24 O     0.00000   -0.00218    0.76673
 25 Mo    0.00000   -0.00797   -3.10808
 26 Mo    0.00000   -0.00239    2.35987
 27 O     2.47720   -0.00066   -0.41164
 28 O    -2.47720   -0.00066   -0.41164
 29 O    -0.00000    0.00693    2.30504
 30 O     0.00000   -0.01774   -3.01402
 31 Mo   -0.00000    0.25834   -0.08890
 32 Mo    0.00000   -0.00782    0.01110
 33 O     2.61488   -0.03200   -0.25277
 34 O    -2.61488   -0.03200   -0.25277
 35 O    -0.00000    0.03112    2.21949
 36 O     0.00000   -0.04051    0.05315
 37 Mo   -0.00000    0.00930   -0.11237
 38 Mo   -0.00000    0.01097   -0.00760
 39 O    -0.01181   -0.00489    0.04168
 40 O     0.01181   -0.00489    0.04168
 41 O    -0.00000    0.04854    0.30356
 42 O     0.00000   -0.02596   -0.03142
 43 Mo   -0.00000    0.03500    0.02704
 44 Mo   -0.00000    1.34777   -0.00840
 45 O    -0.27336   -0.13661    0.35496
 46 O     0.27336   -0.13661    0.35496
 47 O     0.00000   -0.11276    0.04350
 48 O     0.00000   -0.00274    0.76051
 49 Mo   -0.00000    0.01845   -3.09541
 50 Mo   -0.00000    0.00435    2.34154
 51 O     2.47139    0.00016   -0.41279
 52 O    -2.47139    0.00016   -0.41279
 53 O    -0.00000    0.01621    2.31320
 54 O    -0.00000    0.00625   -3.00956
 55 Mo    0.00000   -0.03022    0.12793
 56 Mo    0.00000   -0.02278   -0.05699
 57 O     2.60676    0.02594   -0.26407
 58 O    -2.60676    0.02594   -0.26407
 59 O     0.00000   -0.07449    2.43494
 60 O     0.00000   -0.01058    0.03044
 61 Mo   -0.00000    0.07431    0.05453
 62 Mo    0.00000    0.00275   -0.01046
 63 O     0.00098    0.00186    0.00392
 64 O    -0.00098    0.00186    0.00392
 65 O    -0.00000    0.17414   -0.16625
 66 O    -0.00000    0.02498    0.01770
 67 Mo   -0.00000    0.14021    0.00277
 68 Mo    0.00000   -0.30271    0.16814
 69 O     0.69927    0.40301   -0.74386
 70 O    -0.69927    0.40301   -0.74386
 71 O     0.00000   -0.06187   -0.05414
 72 N     0.00000   -2.96751   14.08963
 73 N    -0.00000    2.02034  -12.03543
 74 O     0.00000   -0.91538   -1.41928

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.963718   26.465638    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.760302   27.714204    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.861356   24.508822    ( 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  18:06:55  -2.61   +inf  -635.076427    4      1      
iter:   2  18:09:11  -2.66  -2.60  -637.059165    3      1      
iter:   3  18:11:27  -3.12  -1.92  -634.986883    4      1      
iter:   4  18:13:39  -3.51  -2.79  -634.950408    3      1      
iter:   5  18:15:55  -3.97  -3.43  -634.945972    3      1      
iter:   6  18:18:11  -3.98  -3.57  -634.945475    3      1      
iter:   7  18:20:28  -4.57  -3.84  -634.944772    3      1      
iter:   8  18:22:44  -4.76  -3.77  -634.946451    2      1      
iter:   9  18:25:00  -5.11  -3.77  -634.944382    3      1      
iter:  10  18:27:17  -5.14  -3.79  -634.944997    3      1      
iter:  11  18:29:34  -5.27  -3.91  -634.945244    2      1      
iter:  12  18:31:49  -5.60  -4.09  -634.944999    3      1      
iter:  13  18:34:03  -5.67  -4.32  -634.944912    3      1      
iter:  14  18:36:17  -6.08  -4.48  -634.944752    2      1      
iter:  15  18:38:33  -6.35  -4.46  -634.945582    2      1      
iter:  16  18:40:48  -6.59  -4.13  -634.944907    2      1      
iter:  17  18:43:04  -6.87  -4.66  -634.944823    2      1      
iter:  18  18:45:20  -6.81  -4.52  -634.945005    2      1      
iter:  19  18:47:37  -7.10  -4.86  -634.944944    2      1      
iter:  20  18:49:52  -7.34  -5.09  -634.944952    2      1      
iter:  21  18:52:09  -7.68  -5.13  -634.944897    2      1      

Converged after 21 iterations.

Dipole moment: (-59.241811, -42.788382, -0.342835) |e|*Ang

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

Kinetic:       +197.306566
Potential:     -410.762509
External:        +0.000000
XC:            -433.747936
Entropy (-ST):   -1.249548
Local:          +12.883756
--------------------------
Free energy:   -635.569671
Extrapolated:  -634.944897

Fermi level: -5.18673

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05785    0.04801
  0   319     -5.01287    0.03322
  0   320     -5.00075    0.02994
  0   321     -4.99746    0.02910

  1   318     -5.30146    0.33734
  1   319     -5.28301    0.32164
  1   320     -5.25781    0.29804
  1   321     -5.20312    0.24039



Forces in eV/Ang:
  0 O    -0.00000    0.00660    0.77190
  1 Mo    0.00000   -0.01844   -3.07406
  2 Mo    0.00000   -0.00339    2.34967
  3 O     2.47284    0.00143   -0.41001
  4 O    -2.47284    0.00143   -0.41001
  5 O     0.00000   -0.01619    2.32137
  6 O     0.00000    0.00095   -3.03536
  7 Mo    0.00000   -0.17970   -0.17407
  8 Mo   -0.00000    0.05496   -0.18089
  9 O     2.62426    0.01955   -0.23300
 10 O    -2.62426    0.01955   -0.23300
 11 O     0.00000   -0.03094    2.19743
 12 O    -0.00000    0.04530    0.03132
 13 Mo    0.00000   -0.17103   -0.04035
 14 Mo    0.00000   -0.00377   -0.00897
 15 O    -0.01601    0.01364    0.03613
 16 O     0.01601    0.01364    0.03613
 17 O     0.00000   -0.00772    0.61028
 18 O     0.00000   -0.00435   -0.05163
 19 Mo   -0.00000    0.02143    0.07157
 20 Mo    0.00000   -0.25228   -1.37184
 21 O    -0.10707    0.14455    0.21277
 22 O     0.10707    0.14455    0.21277
 23 O     0.00000   -0.01887   -0.03227
 24 O     0.00000   -0.00216    0.76717
 25 Mo    0.00000   -0.00833   -3.10849
 26 Mo    0.00000   -0.00240    2.35980
 27 O     2.47718   -0.00066   -0.41162
 28 O    -2.47718   -0.00066   -0.41162
 29 O    -0.00000    0.00696    2.30547
 30 O     0.00000   -0.01774   -3.01412
 31 Mo   -0.00000    0.25837   -0.08868
 32 Mo    0.00000   -0.00755    0.01018
 33 O     2.61485   -0.03195   -0.25267
 34 O    -2.61485   -0.03195   -0.25267
 35 O    -0.00000    0.03101    2.21972
 36 O     0.00000   -0.04031    0.05447
 37 Mo    0.00000    0.00067   -0.11422
 38 Mo   -0.00000    0.01115   -0.00744
 39 O    -0.01172   -0.00455    0.04213
 40 O     0.01172   -0.00455    0.04213
 41 O    -0.00000    0.04593    0.32320
 42 O     0.00000   -0.02743   -0.03283
 43 Mo   -0.00000    0.03770    0.02551
 44 Mo   -0.00000    1.52865    0.27101
 45 O    -0.28109   -0.13056    0.35932
 46 O     0.28109   -0.13056    0.35932
 47 O     0.00000   -0.11266    0.04007
 48 O     0.00000   -0.00279    0.76088
 49 Mo   -0.00000    0.01864   -3.09598
 50 Mo   -0.00000    0.00436    2.34148
 51 O     2.47136    0.00014   -0.41275
 52 O    -2.47136    0.00014   -0.41275
 53 O    -0.00000    0.01609    2.31335
 54 O    -0.00000    0.00627   -3.00962
 55 Mo    0.00000   -0.03033    0.12795
 56 Mo    0.00000   -0.02325   -0.05801
 57 O     2.60694    0.02595   -0.26396
 58 O    -2.60694    0.02595   -0.26396
 59 O     0.00000   -0.07438    2.43529
 60 O     0.00000   -0.01222    0.03124
 61 Mo   -0.00000    0.08141    0.05730
 62 Mo    0.00000    0.00264   -0.00996
 63 O     0.00076    0.00170    0.00423
 64 O    -0.00076    0.00170    0.00423
 65 O    -0.00000    0.17937   -0.17043
 66 O    -0.00000    0.02678    0.01640
 67 Mo   -0.00000    0.14049    0.00765
 68 Mo    0.00000   -0.31659    0.18612
 69 O     0.72716    0.40719   -0.77758
 70 O    -0.72716    0.40719   -0.77758
 71 O     0.00000   -0.06399   -0.05919
 72 N     0.00000   -3.03150   14.19540
 73 N    -0.00000    2.13993  -12.24157
 74 O     0.00000   -1.18517   -1.53785

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.975750   26.480753    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.761531   27.729664    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.886246   24.507150    ( 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  19:05:02  -2.61   +inf  -634.996582    4      1      
iter:   2  19:07:18  -2.81  -2.69  -636.259825    3      1      
iter:   3  19:09:35  -3.26  -2.02  -634.932963    4      1      
iter:   4  19:11:52  -3.62  -2.88  -634.910498    3      1      
iter:   5  19:14:07  -4.01  -3.46  -634.905413    3      1      
iter:   6  19:16:24  -4.01  -3.56  -634.905799    3      1      
iter:   7  19:18:35  -4.69  -3.89  -634.905194    2      1      
iter:   8  19:20:51  -4.93  -3.81  -634.906308    2      1      
iter:   9  19:23:07  -5.13  -3.94  -634.905062    3      1      
iter:  10  19:25:24  -5.19  -3.88  -634.905690    2      1      
iter:  11  19:27:41  -5.47  -4.17  -634.905910    3      1      
iter:  12  19:29:56  -5.76  -4.05  -634.905542    2      1      
iter:  13  19:32:13  -6.04  -4.35  -634.905475    2      1      
iter:  14  19:34:30  -6.27  -4.55  -634.905489    2      1      
