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

User:   hao@node039.cluster
Date:   Sat Oct 30 18:34:10 2021
Arch:   x86_64
Pid:    60006
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: 147.34 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      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OO   O          
        O Mo     O  Mo             
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.530812   27.507716    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.414728   27.873749    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.105316   24.745337    ( 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  18:37:25  +0.96   +inf  -771.344102    3      1      
iter:   2  18:39:45  +0.14  -0.93  -729.860756    4      1      
iter:   3  18:42:04  +0.63  -0.99  -1068.290912    37     1      
iter:   4  18:44:21  +0.06  -0.77  -644.497005    3      1      
iter:   5  18:46:37  +0.01  -1.29  -662.206962    35     1      
iter:   6  18:48:57  -0.80  -1.28  -640.273655    38     1      
iter:   7  18:51:17  -1.10  -1.38  -637.414090    4      1      
iter:   8  18:53:36  -1.08  -1.42  -636.702220    35     1      
iter:   9  18:55:54  -0.99  -1.48  -636.255120    3      1      
iter:  10  18:58:12  -1.01  -1.61  -635.878178    4      1      
iter:  11  19:00:30  -1.39  -1.76  -636.755682    35     1      
iter:  12  19:02:49  -1.66  -1.74  -637.669685    34     1      
iter:  13  19:05:08  -1.61  -1.75  -636.483651    3      1      
iter:  14  19:07:27  -1.63  -1.83  -635.593598    4      1      
iter:  15  19:09:46  -2.20  -2.09  -635.605190    3      1      
iter:  16  19:12:05  -2.87  -2.08  -635.512935    3      1      
iter:  17  19:14:25  -2.57  -2.13  -635.198591    4      1      
iter:  18  19:16:43  -2.71  -2.39  -635.163803    3      1      
iter:  19  19:19:02  -3.32  -2.62  -635.230567    4      1      
iter:  20  19:21:21  -3.46  -2.43  -635.142816    3      1      
iter:  21  19:23:36  -3.69  -2.65  -635.145082    3      1      
iter:  22  19:25:55  -3.84  -2.68  -635.127398    3      1      
iter:  23  19:28:13  -3.70  -2.81  -635.123162    3      1      
iter:  24  19:30:31  -3.55  -2.95  -635.132706    3      1      
iter:  25  19:32:49  -3.99  -2.96  -635.132605    3      1      
iter:  26  19:35:08  -4.20  -2.91  -635.120471    3      1      
iter:  27  19:37:28  -4.52  -3.32  -635.120901    3      1      
iter:  28  19:39:47  -4.71  -3.42  -635.120284    3      1      
iter:  29  19:42:05  -5.00  -3.59  -635.120269    3      1      
iter:  30  19:44:23  -5.25  -3.55  -635.121297    3      1      
iter:  31  19:46:42  -5.61  -3.76  -635.120455    2      1      
iter:  32  19:49:01  -5.70  -3.83  -635.120828    2      1      
iter:  33  19:51:18  -5.75  -3.97  -635.120789    2      1      
iter:  34  19:53:32  -5.79  -4.11  -635.120432    2      1      
iter:  35  19:55:50  -6.12  -4.19  -635.120669    2      1      
iter:  36  19:58:07  -6.33  -4.31  -635.120667    2      1      
iter:  37  20:00:26  -6.55  -4.46  -635.120442    2      1      
iter:  38  20:02:45  -6.90  -4.43  -635.120581    2      1      
iter:  39  20:05:04  -7.20  -4.60  -635.120603    2      1      
iter:  40  20:07:23  -7.32  -4.68  -635.120628    2      1      
iter:  41  20:09:41  -7.60  -4.81  -635.120593    2      1      

Converged after 41 iterations.

Dipole moment: (-59.240598, -42.721931, -0.480692) |e|*Ang

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

Kinetic:       +238.075675
Potential:     -443.660112
External:        +0.000000
XC:            -441.893343
Entropy (-ST):   -1.246312
Local:          +12.980344
--------------------------
Free energy:   -635.743749
Extrapolated:  -635.120593

Fermi level: -5.31960

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.19058    0.04796
  0   319     -5.13752    0.03096
  0   320     -5.12771    0.02844
  0   321     -5.11446    0.02531

  1   318     -5.43639    0.33901
  1   319     -5.41596    0.32170
  1   320     -5.39632    0.30352
  1   321     -5.33643    0.24087


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00697    0.77401
  1 Mo    0.00000   -0.02390   -3.07567
  2 Mo    0.00000   -0.00340    2.34758
  3 O     2.47442    0.00102   -0.40923
  4 O    -2.47442    0.00102   -0.40923
  5 O     0.00000   -0.01745    2.32024
  6 O     0.00000    0.00142   -3.03905
  7 Mo    0.00000   -0.18158   -0.17183
  8 Mo   -0.00000    0.05567   -0.16227
  9 O     2.62512    0.01817   -0.23472
 10 O    -2.62512    0.01817   -0.23472
 11 O     0.00000   -0.03310    2.20605
 12 O    -0.00000    0.01466    0.01105
 13 Mo    0.00000   -0.15633   -0.02995
 14 Mo    0.00000   -0.00064   -0.01923
 15 O    -0.01513    0.01622    0.03742
 16 O     0.01513    0.01622    0.03742
 17 O     0.00000   -0.10189    0.62634
 18 O     0.00000   -0.01573   -0.04487
 19 Mo   -0.00000    0.02659    0.08451
 20 Mo   -0.00000    0.11175   -1.47131
 21 O    -0.11351    0.15819    0.21722
 22 O     0.11351    0.15819    0.21722
 23 O    -0.00000    0.02148   -0.11769
 24 O     0.00000   -0.00314    0.76571
 25 Mo    0.00000   -0.00170   -3.11088
 26 Mo    0.00000   -0.00190    2.35751
 27 O     2.47841   -0.00054   -0.41033
 28 O    -2.47841   -0.00054   -0.41033
 29 O    -0.00000    0.00632    2.30177
 30 O     0.00000   -0.01770   -3.01789
 31 Mo   -0.00000    0.25945   -0.09158
 32 Mo    0.00000   -0.01466    0.02003
 33 O     2.61612   -0.03215   -0.25378
 34 O    -2.61612   -0.03215   -0.25378
 35 O    -0.00000    0.03252    2.22248
 36 O     0.00000   -0.04228    0.04054
 37 Mo   -0.00000    0.15015   -0.08613
 38 Mo    0.00000    0.00610   -0.02679
 39 O    -0.00558   -0.00845    0.03606
 40 O     0.00558   -0.00845    0.03606
 41 O     0.00000   -0.04597    0.10569
 42 O     0.00000   -0.01747   -0.00866
 43 Mo    0.00000   -0.01058    0.11994
 44 Mo    0.00000   -0.08300    3.47838
 45 O    -0.22332   -0.12891    0.11580
 46 O     0.22332   -0.12891    0.11580
 47 O     0.00000   -0.00614   -0.05914
 48 O     0.00000   -0.00199    0.75890
 49 Mo   -0.00000    0.01710   -3.09427
 50 Mo   -0.00000    0.00423    2.33949
 51 O     2.47311    0.00019   -0.41187
 52 O    -2.47311    0.00019   -0.41187
 53 O    -0.00000    0.01818    2.31438
 54 O    -0.00000    0.00649   -3.01392
 55 Mo    0.00000   -0.02969    0.13140
 56 Mo    0.00000   -0.01550   -0.04507
 57 O     2.60455    0.02493   -0.26463
 58 O    -2.60455    0.02493   -0.26463
 59 O     0.00000   -0.07510    2.43254
 60 O     0.00000   -0.00679    0.02451
 61 Mo   -0.00000    0.03631   -0.04435
 62 Mo    0.00000    0.00165   -0.02356
 63 O     0.00342    0.00009    0.00628
 64 O    -0.00342    0.00009    0.00628
 65 O    -0.00000    0.05557   -0.07559
 66 O     0.00000   -0.00626    0.03183
 67 Mo    0.00000   -0.02889    0.09573
 68 Mo   -0.00000    0.08131    0.15961
 69 O    -0.08310   -0.07947    0.04594
 70 O     0.08310   -0.07947    0.04594
 71 O     0.00000   -0.01874   -0.05983
 72 N     0.00000  -33.34955  -13.57176
 73 N    -0.00000   33.30658   13.72265
 74 O    -0.00000    0.05729   -3.81834

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.521076   27.498067    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.424493   27.877293    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.105550   24.746180    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:30:12  -2.37   +inf  -636.897370    31     1      
iter:   2  20:32:32  -1.81  -2.14  -653.372238    34     1      
iter:   3  20:34:51  -2.26  -1.48  -636.466324    35     1      
iter:   4  20:37:10  -2.63  -2.21  -635.939586    4      1      
iter:   5  20:39:28  -3.23  -2.75  -635.903720    3      1      
iter:   6  20:41:46  -3.38  -3.10  -635.885656    3      1      
iter:   7  20:44:04  -3.60  -3.29  -635.873837    3      1      
iter:   8  20:46:22  -3.70  -3.30  -635.876770    3      1      
iter:   9  20:48:41  -4.01  -3.18  -635.860184    4      1      
iter:  10  20:51:01  -3.80  -3.21  -635.856773    4      1      
iter:  11  20:53:20  -4.04  -3.35  -635.853012    3      1      
iter:  12  20:55:37  -4.67  -3.61  -635.852318    3      1      
iter:  13  20:57:53  -4.85  -3.68  -635.852097    3      1      
iter:  14  21:00:11  -5.11  -3.87  -635.851134    3      1      
iter:  15  21:02:30  -5.13  -3.55  -635.851484    3      1      
iter:  16  21:04:49  -5.18  -3.92  -635.850979    3      1      
iter:  17  21:07:07  -5.44  -4.03  -635.850842    3      1      
iter:  18  21:09:26  -5.52  -3.96  -635.850792    3      1      
iter:  19  21:11:45  -5.49  -4.26  -635.850635    3      1      
iter:  20  21:13:59  -5.66  -4.30  -635.851191    3      1      
iter:  21  21:16:17  -6.03  -4.15  -635.850660    2      1      
iter:  22  21:18:36  -6.31  -4.46  -635.850661    2      1      
iter:  23  21:20:55  -6.46  -4.47  -635.850731    2      1      
iter:  24  21:23:13  -6.76  -4.52  -635.850653    2      1      
iter:  25  21:25:31  -6.94  -4.63  -635.850688    2      1      
iter:  26  21:27:51  -7.10  -4.70  -635.850582    2      1      
iter:  27  21:30:11  -7.22  -4.56  -635.850731    2      1      
iter:  28  21:32:29  -7.34  -4.71  -635.850710    2      1      
iter:  29  21:34:49  -7.25  -4.87  -635.850633    2      1      
iter:  30  21:37:04  -7.31  -4.73  -635.850699    2      1      
iter:  31  21:39:23  -7.42  -4.99  -635.850671    2      1      

Converged after 31 iterations.

Dipole moment: (-59.240636, -42.722138, -0.478992) |e|*Ang

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

Kinetic:       +230.940558
Potential:     -438.354328
External:        +0.000000
XC:            -440.807189
Entropy (-ST):   -1.246267
Local:          +12.993422
--------------------------
Free energy:   -636.473804
Extrapolated:  -635.850671

Fermi level: -5.31828

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.18908    0.04789
  0   319     -5.13617    0.03096
  0   320     -5.12645    0.02846
  0   321     -5.11328    0.02534

  1   318     -5.43509    0.33903
  1   319     -5.41450    0.32158
  1   320     -5.39516    0.30367
  1   321     -5.33498    0.24073


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00694    0.77895
  1 Mo    0.00000   -0.02388   -3.07657
  2 Mo    0.00000   -0.00340    2.34905
  3 O     2.47126    0.00101   -0.40997
  4 O    -2.47126    0.00101   -0.40997
  5 O     0.00000   -0.01740    2.31793
  6 O     0.00000    0.00143   -3.03616
  7 Mo    0.00000   -0.18152   -0.17255
  8 Mo   -0.00000    0.05568   -0.16322
  9 O     2.62290    0.01817   -0.23558
 10 O    -2.62290    0.01817   -0.23558
 11 O     0.00000   -0.03315    2.20321
 12 O    -0.00000    0.01394    0.01057
 13 Mo    0.00000   -0.15634   -0.03045
 14 Mo    0.00000   -0.00052   -0.01930
 15 O    -0.01580    0.01624    0.03728
 16 O     0.01580    0.01624    0.03728
 17 O     0.00000   -0.10156    0.62476
 18 O     0.00000   -0.01576   -0.04439
 19 Mo   -0.00000    0.02722    0.08250
 20 Mo   -0.00000    0.11181   -1.47478
 21 O    -0.11411    0.15766    0.21691
 22 O     0.11411    0.15766    0.21691
 23 O    -0.00000    0.02069   -0.12013
 24 O     0.00000   -0.00314    0.77064
 25 Mo    0.00000   -0.00170   -3.11173
 26 Mo    0.00000   -0.00195    2.35902
 27 O     2.47524   -0.00055   -0.41107
 28 O    -2.47524   -0.00055   -0.41107
 29 O    -0.00000    0.00629    2.29953
 30 O     0.00000   -0.01763   -3.01504
 31 Mo   -0.00000    0.25946   -0.09235
 32 Mo    0.00000   -0.01465    0.01909
 33 O     2.61384   -0.03215   -0.25455
 34 O    -2.61384   -0.03215   -0.25455
 35 O    -0.00000    0.03252    2.21894
 36 O     0.00000   -0.04209    0.04021
 37 Mo   -0.00000    0.15066   -0.08592
 38 Mo    0.00000    0.00646   -0.02677
 39 O    -0.00642   -0.00867    0.03612
 40 O     0.00642   -0.00867    0.03612
 41 O     0.00000   -0.04614    0.10476
 42 O     0.00000   -0.01795   -0.00982
 43 Mo    0.00000   -0.01078    0.11783
 44 Mo    0.00000   -0.08227    3.49382
 45 O    -0.22466   -0.12812    0.11643
 46 O     0.22466   -0.12812    0.11643
 47 O     0.00000   -0.00615   -0.06270
 48 O     0.00000   -0.00197    0.76385
 49 Mo   -0.00000    0.01708   -3.09513
 50 Mo   -0.00000    0.00427    2.34098
 51 O     2.46995    0.00020   -0.41262
 52 O    -2.46995    0.00020   -0.41262
 53 O    -0.00000    0.01816    2.31204
 54 O    -0.00000    0.00641   -3.01103
 55 Mo    0.00000   -0.02974    0.13070
 56 Mo    0.00000   -0.01553   -0.04598
 57 O     2.60233    0.02494   -0.26544
 58 O    -2.60233    0.02494   -0.26544
 59 O     0.00000   -0.07505    2.42929
 60 O     0.00000   -0.00631    0.02386
 61 Mo   -0.00000    0.03584   -0.04425
 62 Mo    0.00000    0.00135   -0.02327
 63 O     0.00249    0.00023    0.00637
 64 O    -0.00249    0.00023    0.00637
 65 O    -0.00000    0.05553   -0.07566
 66 O     0.00000   -0.00605    0.03140
 67 Mo    0.00000   -0.02946    0.09269
 68 Mo   -0.00000    0.08092    0.15695
 69 O    -0.08492   -0.07974    0.04585
 70 O     0.08492   -0.07974    0.04585
 71 O     0.00000   -0.01897   -0.06239
 72 N     0.00000  -25.77018  -10.59491
 73 N    -0.00000   25.69652   10.73616
 74 O    -0.00000    0.05751   -3.84692

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.486969   27.478958    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.458399   27.892999    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.105797   24.739641    ( 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  21:55:50  -1.38   +inf  -645.822033    36     1      
iter:   2  21:58:10  -0.86  -1.65  -778.642960    38     1      
iter:   3  22:00:29  -1.55  -0.98  -645.622181    37     1      
iter:   4  22:02:45  -1.59  -1.70  -639.572954    34     1      
iter:   5  22:05:03  -2.07  -1.98  -638.243906    3      1      
iter:   6  22:07:23  -2.42  -2.19  -637.780321    4      1      
iter:   7  22:09:42  -2.33  -2.52  -637.612695    4      1      
iter:   8  22:12:01  -2.65  -2.58  -637.494606    4      1      
iter:   9  22:14:20  -2.66  -2.68  -637.382055    4      1      
iter:  10  22:16:34  -2.77  -2.92  -637.294773    4      1      
iter:  11  22:18:52  -2.65  -2.96  -637.294110    4      1      
iter:  12  22:21:10  -3.11  -2.57  -637.224257    3      1      
iter:  13  22:23:28  -3.28  -3.05  -637.208688    3      1      
iter:  14  22:25:45  -3.75  -3.11  -637.208586    3      1      
iter:  15  22:28:04  -3.73  -2.96  -637.195251    3      1      
iter:  16  22:30:22  -3.83  -3.30  -637.194168    3      1      
iter:  17  22:32:41  -3.97  -3.46  -637.192646    3      1      
iter:  18  22:35:00  -4.05  -3.40  -637.185713    3      1      
iter:  19  22:37:18  -4.18  -3.25  -637.185920    3      1      
iter:  20  22:39:36  -4.42  -3.76  -637.184953    3      1      
iter:  21  22:41:54  -4.68  -3.89  -637.184458    3      1      
iter:  22  22:44:12  -4.85  -3.72  -637.185394    2      1      
iter:  23  22:46:26  -5.11  -3.83  -637.184913    3      1      
iter:  24  22:48:45  -5.12  -4.04  -637.185469    3      1      
iter:  25  22:51:03  -5.36  -3.99  -637.184907    2      1      
iter:  26  22:53:20  -5.54  -4.21  -637.184769    2      1      
iter:  27  22:55:40  -5.82  -4.19  -637.184912    2      1      
iter:  28  22:57:59  -5.98  -4.32  -637.184720    3      1      
iter:  29  23:00:18  -5.99  -4.22  -637.184863    3      1      
iter:  30  23:02:31  -6.13  -4.41  -637.184795    2      1      
iter:  31  23:04:50  -6.35  -4.40  -637.184940    2      1      
iter:  32  23:07:06  -6.22  -4.37  -637.184957    3      1      
iter:  33  23:09:19  -6.42  -4.50  -637.184742    2      1      
iter:  34  23:11:31  -6.73  -4.81  -637.184835    2      1      
iter:  35  23:13:44  -6.75  -4.83  -637.184770    2      1      
iter:  36  23:15:56  -6.91  -5.20  -637.184805    2      1      
iter:  37  23:18:04  -6.96  -5.30  -637.184804    2      1      
iter:  38  23:20:17  -7.27  -5.13  -637.184810    2      1      
iter:  39  23:22:29  -7.31  -5.41  -637.184828    2      1      
iter:  40  23:24:42  -7.45  -5.25  -637.184782    2      1      

Converged after 40 iterations.

Dipole moment: (-59.240593, -42.721353, -0.477860) |e|*Ang

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

Kinetic:       +212.955195
Potential:     -424.703855
External:        +0.000000
XC:            -437.794722
Entropy (-ST):   -1.246160
Local:          +12.981680
--------------------------
Free energy:   -637.807862
Extrapolated:  -637.184782

Fermi level: -5.31697

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.18783    0.04791
  0   319     -5.13479    0.03094
  0   320     -5.12531    0.02850
  0   321     -5.11161    0.02527

  1   318     -5.43378    0.33902
  1   319     -5.41320    0.32159
  1   320     -5.39383    0.30365
  1   321     -5.33370    0.24077


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00695    0.77821
  1 Mo    0.00000   -0.02391   -3.07660
  2 Mo    0.00000   -0.00340    2.34887
  3 O     2.47142    0.00101   -0.41016
  4 O    -2.47142    0.00101   -0.41016
  5 O     0.00000   -0.01742    2.31807
  6 O     0.00000    0.00142   -3.03622
  7 Mo    0.00000   -0.18157   -0.17234
  8 Mo   -0.00000    0.05563   -0.16266
  9 O     2.62298    0.01818   -0.23541
 10 O    -2.62298    0.01818   -0.23541
 11 O     0.00000   -0.03314    2.20350
 12 O    -0.00000    0.01382    0.01048
 13 Mo    0.00000   -0.15634   -0.03048
 14 Mo    0.00000   -0.00072   -0.02000
 15 O    -0.01576    0.01628    0.03721
 16 O     0.01576    0.01628    0.03721
 17 O     0.00000   -0.10135    0.62393
 18 O     0.00000   -0.01587   -0.04448
 19 Mo   -0.00000    0.02746    0.08157
 20 Mo   -0.00000    0.11048   -1.47726
 21 O    -0.11380    0.15771    0.21925
 22 O     0.11380    0.15771    0.21925
 23 O    -0.00000    0.02117   -0.11595
 24 O     0.00000   -0.00314    0.76986
 25 Mo    0.00000   -0.00164   -3.11177
 26 Mo    0.00000   -0.00194    2.35883
 27 O     2.47538   -0.00054   -0.41127
 28 O    -2.47538   -0.00054   -0.41127
 29 O    -0.00000    0.00629    2.29967
 30 O     0.00000   -0.01764   -3.01509
 31 Mo   -0.00000    0.25948   -0.09217
 32 Mo    0.00000   -0.01463    0.01968
 33 O     2.61392   -0.03217   -0.25439
 34 O    -2.61392   -0.03217   -0.25439
 35 O    -0.00000    0.03254    2.21926
 36 O     0.00000   -0.04208    0.04005
 37 Mo   -0.00000    0.15204   -0.08555
 38 Mo    0.00000    0.00639   -0.02772
 39 O    -0.00657   -0.00875    0.03584
 40 O     0.00657   -0.00875    0.03584
 41 O     0.00000   -0.04625    0.09695
 42 O     0.00000   -0.01806   -0.00946
 43 Mo    0.00000   -0.01157    0.11840
 44 Mo    0.00000   -0.07901    3.33461
 45 O    -0.22147   -0.13242    0.11656
 46 O     0.22147   -0.13242    0.11656
 47 O     0.00000   -0.00753   -0.05878
 48 O     0.00000   -0.00197    0.76310
 49 Mo   -0.00000    0.01704   -3.09517
 50 Mo   -0.00000    0.00425    2.34081
 51 O     2.47008    0.00020   -0.41281
 52 O    -2.47008    0.00020   -0.41281
 53 O    -0.00000    0.01817    2.31220
 54 O    -0.00000    0.00642   -3.01111
 55 Mo    0.00000   -0.02969    0.13090
 56 Mo    0.00000   -0.01546   -0.04544
 57 O     2.60242    0.02494   -0.26528
 58 O    -2.60242    0.02494   -0.26528
 59 O     0.00000   -0.07507    2.42959
 60 O     0.00000   -0.00615    0.02379
 61 Mo   -0.00000    0.03457   -0.04415
 62 Mo    0.00000    0.00152   -0.02409
 63 O     0.00235    0.00028    0.00605
 64 O    -0.00235    0.00028    0.00605
 65 O    -0.00000    0.05533   -0.07626
 66 O     0.00000   -0.00594    0.03146
 67 Mo    0.00000   -0.02761    0.09160
 68 Mo   -0.00000    0.08156    0.15602
 69 O    -0.08153   -0.07560    0.04604
 70 O     0.08153   -0.07560    0.04604
 71 O     0.00000   -0.01924   -0.05897
 72 N     0.00000   -7.60886   -3.04721
 73 N    -0.00000    7.57191    3.19551
 74 O    -0.00000    0.05442   -3.69337

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.471354   27.475115    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.473723   27.902434    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.105800   24.726168    ( 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  23:47:54  -2.17   +inf  -638.349804    38     1      
iter:   2  23:50:12  -1.90  -2.17  -650.313604    35     1      
iter:   3  23:52:31  -2.35  -1.53  -638.038717    34     1      
iter:   4  23:54:50  -2.82  -2.20  -637.529891    4      1      
iter:   5  23:57:09  -3.36  -2.77  -637.496816    3      1      
iter:   6  23:59:27  -3.43  -3.04  -637.468396    4      1      
iter:   7  00:01:42  -3.47  -3.18  -637.443857    4      1      
iter:   8  00:04:02  -3.44  -3.14  -637.468984    3      1      
iter:   9  00:06:20  -3.64  -2.84  -637.415288    4      1      
iter:  10  00:08:39  -3.59  -3.14  -637.412905    3      1      
iter:  11  00:10:57  -4.00  -3.24  -637.407975    3      1      
iter:  12  00:13:15  -4.63  -3.45  -637.407382    2      1      
iter:  13  00:15:33  -4.64  -3.61  -637.407036    3      1      
iter:  14  00:17:50  -4.95  -3.77  -637.406058    3      1      
iter:  15  00:20:09  -4.87  -3.32  -637.406127    3      1      
iter:  16  00:22:23  -4.90  -3.78  -637.405059    3      1      
iter:  17  00:24:41  -5.12  -3.91  -637.404592    3      1      
iter:  18  00:27:00  -5.35  -3.96  -637.404063    3      1      
iter:  19  00:29:19  -5.23  -4.08  -637.403792    3      1      
iter:  20  00:31:38  -5.51  -4.07  -637.405455    2      1      
iter:  21  00:33:57  -5.75  -3.79  -637.403841    3      1      
iter:  22  00:36:16  -6.08  -4.31  -637.403891    2      1      
iter:  23  00:38:34  -6.10  -4.37  -637.404038    2      1      
iter:  24  00:40:52  -6.40  -4.36  -637.404034    3      1      
iter:  25  00:43:11  -6.58  -4.53  -637.404022    2      1      
iter:  26  00:45:29  -6.46  -4.56  -637.403900    3      1      
iter:  27  00:47:43  -6.63  -4.97  -637.403945    2      1      
iter:  28  00:49:53  -6.94  -5.10  -637.403908    2      1      
iter:  29  00:52:06  -7.15  -5.19  -637.403929    2      1      
iter:  30  00:54:17  -7.33  -5.26  -637.403946    2      1      
iter:  31  00:56:30  -7.47  -5.14  -637.403915    2      1      

Converged after 31 iterations.

Dipole moment: (-59.240484, -42.720775, -0.462162) |e|*Ang

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

Kinetic:       +207.622469
Potential:     -420.566942
External:        +0.000000
XC:            -436.800126
Entropy (-ST):   -1.245922
Local:          +12.963645
--------------------------
Free energy:   -638.026875
Extrapolated:  -637.403915

Fermi level: -5.30202

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.17290    0.04792
  0   319     -5.11974    0.03091
  0   320     -5.11076    0.02860
  0   321     -5.09595    0.02510

  1   318     -5.41884    0.33903
  1   319     -5.39826    0.32160
  1   320     -5.37889    0.30366
  1   321     -5.31876    0.24078


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00695    0.77787
  1 Mo    0.00000   -0.02394   -3.07613
  2 Mo    0.00000   -0.00341    2.34880
  3 O     2.47157    0.00102   -0.41027
  4 O    -2.47157    0.00102   -0.41027
  5 O     0.00000   -0.01743    2.31788
  6 O     0.00000    0.00141   -3.03605
  7 Mo    0.00000   -0.18156   -0.17227
  8 Mo   -0.00000    0.05553   -0.16219
  9 O     2.62289    0.01820   -0.23539
 10 O    -2.62289    0.01820   -0.23539
 11 O     0.00000   -0.03311    2.20355
 12 O    -0.00000    0.01320    0.01000
 13 Mo    0.00000   -0.15618   -0.03052
 14 Mo    0.00000   -0.00099   -0.02022
 15 O    -0.01562    0.01644    0.03731
 16 O     0.01562    0.01644    0.03731
 17 O     0.00000   -0.10083    0.62304
 18 O     0.00000   -0.01610   -0.04436
 19 Mo   -0.00000    0.02738    0.07645
 20 Mo   -0.00000    0.10818   -1.48381
 21 O    -0.11274    0.15759    0.22070
 22 O     0.11274    0.15759    0.22070
 23 O    -0.00000    0.02215   -0.11171
 24 O     0.00000   -0.00314    0.76945
 25 Mo    0.00000   -0.00157   -3.11130
 26 Mo    0.00000   -0.00195    2.35876
 27 O     2.47553   -0.00054   -0.41138
 28 O    -2.47553   -0.00054   -0.41138
 29 O    -0.00000    0.00629    2.29945
 30 O     0.00000   -0.01764   -3.01487
 31 Mo   -0.00000    0.25942   -0.09207
 32 Mo    0.00000   -0.01458    0.02020
 33 O     2.61386   -0.03223   -0.25438
 34 O    -2.61386   -0.03223   -0.25438
 35 O    -0.00000    0.03261    2.21932
 36 O     0.00000   -0.04201    0.03944
 37 Mo   -0.00000    0.15528   -0.08405
 38 Mo    0.00000    0.00644   -0.02741
 39 O    -0.00689   -0.00888    0.03558
 40 O     0.00689   -0.00888    0.03558
 41 O     0.00000   -0.04626    0.08129
 42 O     0.00000   -0.01784   -0.00850
 43 Mo    0.00000   -0.01311    0.11533
 44 Mo    0.00000   -0.07442    2.97569
 45 O    -0.21468   -0.14153    0.11309
 46 O     0.21468   -0.14153    0.11309
 47 O     0.00000   -0.01077   -0.05362
 48 O     0.00000   -0.00196    0.76274
 49 Mo   -0.00000    0.01697   -3.09468
 50 Mo   -0.00000    0.00425    2.34075
 51 O     2.47024    0.00021   -0.41293
 52 O    -2.47024    0.00021   -0.41293
 53 O    -0.00000    0.01819    2.31204
 54 O    -0.00000    0.00641   -3.01092
 55 Mo    0.00000   -0.02962    0.13100
 56 Mo    0.00000   -0.01533   -0.04498
 57 O     2.60236    0.02494   -0.26528
 58 O    -2.60236    0.02494   -0.26528
 59 O     0.00000   -0.07514    2.42951
 60 O     0.00000   -0.00554    0.02335
 61 Mo   -0.00000    0.03131   -0.04312
 62 Mo    0.00000    0.00158   -0.02396
 63 O     0.00227    0.00033    0.00576
 64 O    -0.00227    0.00033    0.00576
 65 O    -0.00000    0.05470   -0.07689
 66 O     0.00000   -0.00624    0.03212
 67 Mo    0.00000   -0.02213    0.08288
 68 Mo   -0.00000    0.08276    0.15137
 69 O    -0.07420   -0.06748    0.04330
 70 O     0.07420   -0.06748    0.04330
 71 O     0.00000   -0.01934   -0.05538
 72 N     0.00000   -2.15762   -0.71267
 73 N    -0.00000    2.10774    0.88822
 74 O    -0.00000    0.04881   -3.25740

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.475505   27.489753    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.469066   27.904955    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.105508   24.703245    ( 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  01:26:45  -2.39   +inf  -638.227968    37     1      
iter:   2  01:29:04  -1.91  -2.20  -650.255591    36     1      
iter:   3  01:31:24  -2.39  -1.56  -637.499928    3      1      
iter:   4  01:33:43  -3.14  -2.78  -637.491068    3      1      
iter:   5  01:36:01  -3.31  -2.83  -637.456914    4      1      
iter:   6  01:38:21  -3.51  -2.90  -637.446325    3      1      
iter:   7  01:40:39  -3.79  -3.17  -637.438129    3      1      
iter:   8  01:42:53  -4.06  -3.43  -637.437563    3      1      
iter:   9  01:45:12  -4.08  -3.39  -637.431942    3      1      
iter:  10  01:47:31  -4.47  -3.59  -637.432321    3      1      
iter:  11  01:49:50  -4.67  -3.67  -637.431233    3      1      
iter:  12  01:52:09  -4.89  -3.76  -637.430208    3      1      
iter:  13  01:54:28  -5.05  -3.84  -637.430581    3      1      
iter:  14  01:56:46  -5.38  -4.02  -637.430518    3      1      
iter:  15  01:59:05  -5.62  -4.05  -637.431016    3      1      
iter:  16  02:01:18  -5.72  -3.96  -637.430091    3      1      
iter:  17  02:03:36  -5.96  -3.96  -637.430624    3      1      
iter:  18  02:05:55  -6.10  -4.18  -637.430506    2      1      
iter:  19  02:08:13  -6.35  -4.38  -637.430312    3      1      
iter:  20  02:10:31  -6.51  -4.60  -637.430317    3      1      
iter:  21  02:12:45  -6.65  -4.67  -637.430295    3      1      
iter:  22  02:15:03  -6.81  -4.78  -637.430509    2      1      
iter:  23  02:17:21  -7.19  -4.53  -637.430315    2      1      
iter:  24  02:19:40  -7.36  -4.90  -637.430363    2      1      
iter:  25  02:21:59  -7.29  -4.84  -637.430363    2      1      
iter:  26  02:24:13  -7.59  -4.97  -637.430345    2      1      

Converged after 26 iterations.

Dipole moment: (-59.240286, -42.720300, -0.433258) |e|*Ang

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

Kinetic:       +211.913731
Potential:     -424.048494
External:        +0.000000
XC:            -437.617832
Entropy (-ST):   -1.245436
Local:          +12.944967
--------------------------
Free energy:   -638.053063
Extrapolated:  -637.430345

Fermi level: -5.27408

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.14479    0.04786
  0   319     -5.09164    0.03087
  0   320     -5.08352    0.02877
  0   321     -5.06678    0.02483

  1   318     -5.39100    0.33911
  1   319     -5.37029    0.32157
  1   320     -5.35114    0.30384
  1   321     -5.29068    0.24062


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00698    0.77633
  1 Mo    0.00000   -0.02398   -3.07620
  2 Mo    0.00000   -0.00341    2.34802
  3 O     2.47139    0.00103   -0.41051
  4 O    -2.47139    0.00103   -0.41051
  5 O     0.00000   -0.01743    2.31745
  6 O     0.00000    0.00140   -3.03586
  7 Mo    0.00000   -0.18163   -0.17275
  8 Mo   -0.00000    0.05538   -0.16180
  9 O     2.62278    0.01821   -0.23555
 10 O    -2.62278    0.01821   -0.23555
 11 O     0.00000   -0.03303    2.20326
 12 O    -0.00000    0.01214    0.00877
 13 Mo    0.00000   -0.15610   -0.03052
 14 Mo    0.00000   -0.00147   -0.02115
 15 O    -0.01520    0.01666    0.03735
 16 O     0.01520    0.01666    0.03735
 17 O     0.00000   -0.10034    0.62246
 18 O     0.00000   -0.01644   -0.04344
 19 Mo   -0.00000    0.02764    0.06910
 20 Mo   -0.00000    0.10575   -1.49678
 21 O    -0.11097    0.15752    0.22222
 22 O     0.11097    0.15752    0.22222
 23 O    -0.00000    0.02423   -0.10017
 24 O     0.00000   -0.00313    0.76778
 25 Mo    0.00000   -0.00144   -3.11139
 26 Mo    0.00000   -0.00197    2.35797
 27 O     2.47532   -0.00053   -0.41161
 28 O    -2.47532   -0.00053   -0.41161
 29 O    -0.00000    0.00628    2.29897
 30 O     0.00000   -0.01761   -3.01462
 31 Mo   -0.00000    0.25941   -0.09257
 32 Mo    0.00000   -0.01450    0.02071
 33 O     2.61378   -0.03229   -0.25458
 34 O    -2.61378   -0.03229   -0.25458
 35 O    -0.00000    0.03270    2.21907
 36 O     0.00000   -0.04188    0.03815
 37 Mo   -0.00000    0.16082   -0.08157
 38 Mo    0.00000    0.00654   -0.02763
 39 O    -0.00726   -0.00907    0.03496
 40 O     0.00726   -0.00907    0.03496
 41 O     0.00000   -0.04614    0.05425
 42 O     0.00000   -0.01758   -0.00673
 43 Mo    0.00000   -0.01611    0.11144
 44 Mo    0.00000   -0.06716    2.29276
 45 O    -0.20265   -0.15702    0.10735
 46 O     0.20265   -0.15702    0.10735
 47 O     0.00000   -0.01775   -0.03878
 48 O     0.00000   -0.00195    0.76118
 49 Mo   -0.00000    0.01684   -3.09474
 50 Mo   -0.00000    0.00423    2.34000
 51 O     2.47002    0.00021   -0.41317
 52 O    -2.47002    0.00021   -0.41317
 53 O    -0.00000    0.01819    2.31167
 54 O    -0.00000    0.00637   -3.01072
 55 Mo    0.00000   -0.02951    0.13054
 56 Mo    0.00000   -0.01513   -0.04458
 57 O     2.60229    0.02492   -0.26548
 58 O    -2.60229    0.02492   -0.26548
 59 O     0.00000   -0.07523    2.42910
 60 O     0.00000   -0.00446    0.02217
 61 Mo   -0.00000    0.02584   -0.04136
 62 Mo    0.00000    0.00168   -0.02421
 63 O     0.00213    0.00043    0.00521
 64 O    -0.00213    0.00043    0.00521
 65 O    -0.00000    0.05387   -0.07694
 66 O     0.00000   -0.00677    0.03337
 67 Mo    0.00000   -0.01226    0.06774
 68 Mo   -0.00000    0.08423    0.14155
 69 O    -0.06151   -0.05392    0.03957
 70 O     0.06151   -0.05392    0.03957
 71 O     0.00000   -0.01916   -0.04417
 72 N     0.00000   -4.07778   -1.55389
 73 N    -0.00000    4.03098    1.69823
 74 O    -0.00000    0.05329   -2.53379

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.476089   27.497351    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.468090   27.907880    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.105460   24.686999    ( 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  02:48:08  -2.85   +inf  -637.712739    4      1      
iter:   2  02:50:27  -2.36  -2.43  -642.386932    4      1      
iter:   3  02:52:47  -2.80  -1.76  -637.469308    3      1      
iter:   4  02:55:07  -3.51  -3.22  -637.459223    3      1      
iter:   5  02:57:27  -3.70  -3.32  -637.466896    2      1      
iter:   6  02:59:43  -3.87  -3.13  -637.454370    3      1      
iter:   7  02:02:02  -4.35  -3.54  -637.454247    2      1      
iter:   8  02:04:21  -4.59  -3.64  -637.453229    3      1      
iter:   9  02:06:40  -4.76  -3.94  -637.453709    3      1      
iter:  10  02:08:59  -4.87  -3.80  -637.452132    3      1      
iter:  11  02:11:13  -5.25  -3.78  -637.452354    3      1      
iter:  12  02:13:32  -5.39  -4.16  -637.452361    3      1      
iter:  13  02:15:51  -5.57  -4.27  -637.452325    2      1      
iter:  14  02:18:10  -5.98  -4.27  -637.452379    2      1      
iter:  15  02:20:28  -6.33  -4.42  -637.452455    2      1      
iter:  16  02:22:41  -6.41  -4.55  -637.452118    2      1      
iter:  17  02:25:00  -6.68  -4.31  -637.452526    2      1      
iter:  18  02:27:18  -6.87  -4.57  -637.452439    2      1      
iter:  19  02:29:36  -6.97  -4.86  -637.452398    2      1      
iter:  20  02:31:55  -7.35  -5.03  -637.452385    2      1      
iter:  21  02:34:11  -7.59  -5.05  -637.452426    2      1      

Converged after 21 iterations.

Dipole moment: (-59.240143, -42.719870, -0.412602) |e|*Ang

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

Kinetic:       +214.004278
Potential:     -425.756966
External:        +0.000000
XC:            -438.004536
Entropy (-ST):   -1.245214
Local:          +12.927405
--------------------------
Free energy:   -638.075033
Extrapolated:  -637.452426

Fermi level: -5.25414

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.12485    0.04786
  0   319     -5.07164    0.03085
  0   320     -5.06401    0.02888
  0   321     -5.04590    0.02463

  1   318     -5.37105    0.33910
  1   319     -5.35036    0.32158
  1   320     -5.33119    0.30383
  1   321     -5.27080    0.24069


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00700    0.77644
  1 Mo    0.00000   -0.02401   -3.07448
  2 Mo    0.00000   -0.00339    2.34856
  3 O     2.47180    0.00103   -0.41061
  4 O    -2.47180    0.00103   -0.41061
  5 O     0.00000   -0.01746    2.31684
  6 O    -0.00000    0.00139   -3.03591
  7 Mo    0.00000   -0.18156   -0.17325
  8 Mo   -0.00000    0.05524   -0.16135
  9 O     2.62262    0.01822   -0.23567
 10 O    -2.62262    0.01822   -0.23567
 11 O     0.00000   -0.03299    2.20287
 12 O    -0.00000    0.01135    0.00788
 13 Mo    0.00000   -0.15588   -0.03115
 14 Mo    0.00000   -0.00170   -0.02152
 15 O    -0.01486    0.01690    0.03717
 16 O     0.01486    0.01690    0.03717
 17 O     0.00000   -0.09950    0.62047
 18 O     0.00000   -0.01648   -0.04355
 19 Mo   -0.00000    0.02773    0.06401
 20 Mo   -0.00000    0.10307   -1.50180
 21 O    -0.10927    0.15724    0.22453
 22 O     0.10927    0.15724    0.22453
 23 O    -0.00000    0.02594   -0.09478
 24 O     0.00000   -0.00313    0.76783
 25 Mo    0.00000   -0.00135   -3.10969
 26 Mo    0.00000   -0.00196    2.35850
 27 O     2.47571   -0.00051   -0.41174
 28 O    -2.47571   -0.00051   -0.41174
 29 O    -0.00000    0.00627    2.29835
 30 O     0.00000   -0.01759   -3.01464
 31 Mo   -0.00000    0.25929   -0.09304
 32 Mo    0.00000   -0.01444    0.02119
 33 O     2.61369   -0.03233   -0.25471
 34 O    -2.61369   -0.03233   -0.25471
 35 O    -0.00000    0.03276    2.21846
 36 O     0.00000   -0.04177    0.03724
 37 Mo   -0.00000    0.16531   -0.07991
 38 Mo    0.00000    0.00639   -0.02736
 39 O    -0.00746   -0.00924    0.03443
 40 O     0.00746   -0.00924    0.03443
 41 O     0.00000   -0.04605    0.03137
 42 O     0.00000   -0.01773   -0.00570
 43 Mo    0.00000   -0.01803    0.10842
 44 Mo    0.00000   -0.06106    1.75354
 45 O    -0.19305   -0.16911    0.10555
 46 O     0.19305   -0.16911    0.10555
 47 O     0.00000   -0.02224   -0.03007
 48 O     0.00000   -0.00194    0.76125
 49 Mo   -0.00000    0.01674   -3.09302
 50 Mo   -0.00000    0.00420    2.34055
 51 O     2.47038    0.00020   -0.41330
 52 O    -2.47038    0.00020   -0.41330
 53 O    -0.00000    0.01822    2.31112
 54 O    -0.00000    0.00633   -3.01078
 55 Mo    0.00000   -0.02944    0.12998
 56 Mo    0.00000   -0.01496   -0.04419
 57 O     2.60220    0.02491   -0.26563
 58 O    -2.60220    0.02491   -0.26563
 59 O     0.00000   -0.07529    2.42848
 60 O     0.00000   -0.00368    0.02125
 61 Mo   -0.00000    0.02120   -0.04028
 62 Mo    0.00000    0.00186   -0.02431
 63 O     0.00214    0.00044    0.00443
 64 O    -0.00214    0.00044    0.00443
 65 O    -0.00000    0.05290   -0.07837
 66 O     0.00000   -0.00672    0.03387
 67 Mo    0.00000   -0.00534    0.05735
 68 Mo   -0.00000    0.08601    0.13815
 69 O    -0.05140   -0.04310    0.03901
 70 O     0.05140   -0.04310    0.03901
 71 O     0.00000   -0.01955   -0.03855
 72 N     0.00000   -4.58269   -1.72606
 73 N    -0.00000    4.54120    1.92639
 74 O    -0.00000    0.02805   -1.91061

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.467474   27.495458    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.476291   27.914710    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.105653   24.673435    ( 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  03:14:54  -2.66   +inf  -637.656454    34     1      
iter:   2  03:17:04  -2.96  -2.67  -638.097300    4      1      
iter:   3  03:19:22  -3.28  -2.22  -637.702819    4      1      
iter:   4  03:21:41  -3.77  -2.55  -637.569945    3      1      
iter:   5  03:24:02  -4.10  -3.30  -637.562539    3      1      
iter:   6  03:26:22  -3.84  -3.43  -637.550783    4      1      
iter:   7  03:28:44  -3.76  -3.46  -637.544427    3      1      
iter:   8  03:31:04  -4.04  -3.43  -637.546658    3      1      
iter:   9  03:33:26  -4.45  -3.31  -637.541288    3      1      
iter:  10  03:35:44  -4.70  -3.37  -637.539867    3      1      
iter:  11  03:38:03  -5.23  -3.78  -637.540416    3      1      
iter:  12  03:40:23  -5.27  -3.85  -637.539708    3      1      
iter:  13  03:42:43  -5.42  -3.99  -637.539708    3      1      
iter:  14  03:45:04  -5.40  -3.98  -637.538747    3      1      
iter:  15  03:47:24  -5.21  -4.06  -637.539680    3      1      
iter:  16  03:49:39  -5.77  -3.89  -637.538625    2      1      
iter:  17  03:51:58  -6.01  -4.14  -637.538830    3      1      
iter:  18  03:54:18  -6.39  -4.53  -637.538904    2      1      
iter:  19  03:56:36  -6.49  -4.53  -637.538794    2      1      
iter:  20  03:58:56  -6.67  -4.64  -637.538809    2      1      
iter:  21  04:01:02  -6.70  -4.75  -637.538720    2      1      
iter:  22  04:03:23  -7.17  -4.61  -637.538926    2      1      
iter:  23  04:05:39  -7.29  -4.55  -637.538816    2      1      
iter:  24  04:07:57  -7.23  -4.84  -637.538815    2      1      
iter:  25  04:10:15  -7.47  -4.83  -637.538822    2      1      

Converged after 25 iterations.

Dipole moment: (-59.240047, -42.719692, -0.389069) |e|*Ang

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

Kinetic:       +211.922385
Potential:     -424.162245
External:        +0.000000
XC:            -437.583446
Entropy (-ST):   -1.245041
Local:          +12.907005
--------------------------
Free energy:   -638.161342
Extrapolated:  -637.538822

Fermi level: -5.23224

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.10312    0.04792
  0   319     -5.04973    0.03085
  0   320     -5.04224    0.02891
  0   321     -5.02315    0.02444

  1   318     -5.34919    0.33913
  1   319     -5.32862    0.32172
  1   320     -5.30920    0.30375
  1   321     -5.24900    0.24080


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00701    0.77562
  1 Mo    0.00000   -0.02405   -3.07391
  2 Mo    0.00000   -0.00341    2.34893
  3 O     2.47189    0.00104   -0.41007
  4 O    -2.47189    0.00104   -0.41007
  5 O     0.00000   -0.01750    2.31706
  6 O    -0.00000    0.00139   -3.03602
  7 Mo    0.00000   -0.18161   -0.17251
  8 Mo   -0.00000    0.05514   -0.16047
  9 O     2.62295    0.01824   -0.23552
 10 O    -2.62295    0.01824   -0.23552
 11 O     0.00000   -0.03299    2.20374
 12 O    -0.00000    0.01075    0.00788
 13 Mo    0.00000   -0.15589   -0.03021
 14 Mo    0.00000   -0.00196   -0.02158
 15 O    -0.01479    0.01695    0.03760
 16 O     0.01479    0.01695    0.03760
 17 O     0.00000   -0.09882    0.62071
 18 O     0.00000   -0.01687   -0.04267
 19 Mo   -0.00000    0.02846    0.05894
 20 Mo   -0.00000    0.10028   -1.50969
 21 O    -0.10890    0.15726    0.22460
 22 O     0.10890    0.15726    0.22460
 23 O    -0.00000    0.02604   -0.09133
 24 O     0.00000   -0.00313    0.76692
 25 Mo    0.00000   -0.00127   -3.10913
 26 Mo    0.00000   -0.00197    2.35890
 27 O     2.47580   -0.00051   -0.41118
 28 O    -2.47580   -0.00051   -0.41118
 29 O    -0.00000    0.00627    2.29850
 30 O     0.00000   -0.01761   -3.01465
 31 Mo   -0.00000    0.25927   -0.09226
 32 Mo    0.00000   -0.01439    0.02207
 33 O     2.61403   -0.03239   -0.25460
 34 O    -2.61403   -0.03239   -0.25460
 35 O    -0.00000    0.03283    2.21951
 36 O     0.00000   -0.04171    0.03693
 37 Mo   -0.00000    0.16841   -0.07775
 38 Mo    0.00000    0.00672   -0.02663
 39 O    -0.00788   -0.00940    0.03436
 40 O     0.00788   -0.00940    0.03436
 41 O     0.00000   -0.04607    0.01383
 42 O     0.00000   -0.01703   -0.00498
 43 Mo    0.00000   -0.02103    0.10443
 44 Mo    0.00000   -0.05480    1.24225
 45 O    -0.18545   -0.17993    0.10009
 46 O     0.18545   -0.17993    0.10009
 47 O     0.00000   -0.02580   -0.02580
 48 O     0.00000   -0.00193    0.76041
 49 Mo   -0.00000    0.01668   -3.09244
 50 Mo   -0.00000    0.00420    2.34094
 51 O     2.47048    0.00021   -0.41275
 52 O    -2.47048    0.00021   -0.41275
 53 O    -0.00000    0.01824    2.31137
 54 O    -0.00000    0.00634   -3.01086
 55 Mo    0.00000   -0.02936    0.13080
 56 Mo    0.00000   -0.01482   -0.04329
 57 O     2.60253    0.02492   -0.26552
 58 O    -2.60253    0.02492   -0.26552
 59 O     0.00000   -0.07532    2.42940
 60 O     0.00000   -0.00305    0.02128
 61 Mo   -0.00000    0.01813   -0.03848
 62 Mo    0.00000    0.00163   -0.02409
 63 O     0.00183    0.00062    0.00436
 64 O    -0.00183    0.00062    0.00436
 65 O    -0.00000    0.05219   -0.07775
 66 O     0.00000   -0.00748    0.03493
 67 Mo    0.00000    0.00129    0.04712
 68 Mo   -0.00000    0.08755    0.13084
 69 O    -0.04285   -0.03292    0.03396
 70 O     0.04285   -0.03292    0.03396
 71 O     0.00000   -0.01917   -0.03541
 72 N     0.00000   -1.74509   -0.58099
 73 N    -0.00000    1.67493    0.73924
 74 O    -0.00000    0.01017   -1.42738

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.471750   27.502882    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.471404   27.915152    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.105523   24.662755    ( 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  04:24:54  -2.82   +inf  -637.829697    33     1      
iter:   2  04:27:13  -2.35  -2.41  -642.223446    4      1      
iter:   3  04:29:31  -2.82  -1.77  -637.553769    3      1      
iter:   4  04:31:52  -3.49  -2.89  -637.555039    3      1      
iter:   5  04:34:00  -3.77  -2.99  -637.534221    3      1      
iter:   6  04:36:21  -3.85  -3.25  -637.530509    3      1      
iter:   7  04:38:42  -4.09  -3.41  -637.528505    3      1      
iter:   8  04:41:01  -4.38  -3.50  -637.526953    3      1      
iter:   9  04:43:19  -4.21  -3.51  -637.523733    3      1      
iter:  10  04:45:39  -4.78  -3.38  -637.524252    3      1      
iter:  11  04:47:58  -5.11  -3.78  -637.522857    3      1      
iter:  12  04:50:18  -5.28  -3.89  -637.522654    3      1      
iter:  13  04:52:37  -5.48  -4.01  -637.522638    3      1      
iter:  14  04:54:54  -5.67  -4.15  -637.522668    3      1      
iter:  15  04:57:15  -5.87  -4.18  -637.523036    3      1      
iter:  16  04:59:34  -6.21  -4.07  -637.522285    2      1      
iter:  17  05:01:55  -6.18  -4.17  -637.522644    3      1      
iter:  18  05:04:13  -6.48  -4.45  -637.522737    3      1      
iter:  19  05:06:31  -6.52  -4.31  -637.522507    3      1      
iter:  20  05:08:51  -6.73  -4.72  -637.522454    2      1      
iter:  21  05:10:58  -6.97  -4.80  -637.522465    2      1      
iter:  22  05:13:17  -7.17  -4.95  -637.522484    2      1      
iter:  23  05:15:36  -7.41  -5.08  -637.522475    2      1      

Converged after 23 iterations.

Dipole moment: (-59.239974, -42.719493, -0.380626) |e|*Ang

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

Kinetic:       +215.000679
Potential:     -426.632524
External:        +0.000000
XC:            -438.165101
Entropy (-ST):   -1.244934
Local:          +12.896938
--------------------------
Free energy:   -638.144943
Extrapolated:  -637.522475

Fermi level: -5.22323

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.09411    0.04792
  0   319     -5.04069    0.03084
  0   320     -5.03351    0.02898
  0   321     -5.01351    0.02430

  1   318     -5.34013    0.33910
  1   319     -5.31958    0.32170
  1   320     -5.30019    0.30374
  1   321     -5.24004    0.24086


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.77452
  1 Mo    0.00000   -0.02407   -3.07370
  2 Mo    0.00000   -0.00338    2.34835
  3 O     2.47248    0.00103   -0.41077
  4 O    -2.47248    0.00103   -0.41077
  5 O     0.00000   -0.01747    2.31700
  6 O    -0.00000    0.00139   -3.03509
  7 Mo    0.00000   -0.18154   -0.17290
  8 Mo   -0.00000    0.05506   -0.16023
  9 O     2.62260    0.01824   -0.23555
 10 O    -2.62260    0.01824   -0.23555
 11 O     0.00000   -0.03297    2.20299
 12 O    -0.00000    0.01008    0.00717
 13 Mo    0.00000   -0.15571   -0.03047
 14 Mo    0.00000   -0.00215   -0.02163
 15 O    -0.01463    0.01713    0.03759
 16 O     0.01463    0.01713    0.03759
 17 O     0.00000   -0.09838    0.61918
 18 O     0.00000   -0.01694   -0.04281
 19 Mo   -0.00000    0.02768    0.05660
 20 Mo   -0.00000    0.10011   -1.51324
 21 O    -0.10787    0.15697    0.22721
 22 O     0.10787    0.15697    0.22721
 23 O    -0.00000    0.02712   -0.08434
 24 O     0.00000   -0.00311    0.76576
 25 Mo    0.00000   -0.00118   -3.10894
 26 Mo    0.00000   -0.00197    2.35824
 27 O     2.47636   -0.00047   -0.41189
 28 O    -2.47636   -0.00047   -0.41189
 29 O    -0.00000    0.00627    2.29838
 30 O     0.00000   -0.01759   -3.01374
 31 Mo   -0.00000    0.25921   -0.09264
 32 Mo    0.00000   -0.01436    0.02232
 33 O     2.61370   -0.03241   -0.25465
 34 O    -2.61370   -0.03241   -0.25465
 35 O    -0.00000    0.03285    2.21871
 36 O     0.00000   -0.04162    0.03640
 37 Mo   -0.00000    0.17155   -0.07609
 38 Mo    0.00000    0.00661   -0.02589
 39 O    -0.00813   -0.00958    0.03402
 40 O     0.00813   -0.00958    0.03402
 41 O     0.00000   -0.04594   -0.00045
 42 O     0.00000   -0.01727   -0.00461
 43 Mo    0.00000   -0.02130    0.10327
 44 Mo    0.00000   -0.04990    0.81886
 45 O    -0.17865   -0.18733    0.09987
 46 O     0.17865   -0.18733    0.09987
 47 O     0.00000   -0.02920   -0.01608
 48 O     0.00000   -0.00195    0.75930
 49 Mo   -0.00000    0.01659   -3.09225
 50 Mo   -0.00000    0.00416    2.34032
 51 O     2.47102    0.00018   -0.41346
 52 O    -2.47102    0.00018   -0.41346
 53 O    -0.00000    0.01822    2.31132
 54 O    -0.00000    0.00630   -3.00994
 55 Mo    0.00000   -0.02935    0.13034
 56 Mo    0.00000   -0.01472   -0.04311
 57 O     2.60222    0.02490   -0.26557
 58 O    -2.60222    0.02490   -0.26557
 59 O     0.00000   -0.07534    2.42855
 60 O     0.00000   -0.00240    0.02055
 61 Mo   -0.00000    0.01488   -0.03718
 62 Mo    0.00000    0.00183   -0.02361
 63 O     0.00165    0.00069    0.00402
 64 O    -0.00165    0.00069    0.00402
 65 O    -0.00000    0.05167   -0.07900
 66 O     0.00000   -0.00728    0.03476
 67 Mo   -0.00000    0.00570    0.04097
 68 Mo   -0.00000    0.08715    0.12912
 69 O    -0.03627   -0.02647    0.03515
 70 O     0.03627   -0.02647    0.03515
 71 O     0.00000   -0.01912   -0.02852
 72 N     0.00000   -3.38395   -1.18304
 73 N    -0.00000    3.32265    1.43617
 74 O     0.00000   -0.00087   -0.91797

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.464969   27.501600    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.477441   27.920940    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.105545   24.654615    ( 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  05:34:21  -2.91   +inf  -637.681456    37     1      
iter:   2  05:36:39  -2.85  -2.65  -638.744612    3      1      
iter:   3  05:38:58  -3.26  -2.05  -637.650645    4      1      
iter:   4  05:41:16  -3.67  -2.67  -637.582453    3      1      
iter:   5  05:43:31  -4.22  -3.39  -637.578389    3      1      
iter:   6  05:45:42  -4.11  -3.52  -637.572440    3      1      
iter:   7  05:47:59  -4.00  -3.57  -637.567651    3      1      
iter:   8  05:50:18  -4.17  -3.54  -637.578807    3      1      
iter:   9  05:52:38  -4.51  -3.13  -637.565708    3      1      
iter:  10  05:54:56  -4.74  -3.55  -637.564515    3      1      
iter:  11  05:57:17  -5.34  -3.81  -637.564733    3      1      
iter:  12  05:59:36  -5.52  -3.90  -637.564624    3      1      
iter:  13  06:01:54  -5.52  -4.11  -637.564531    3      1      
iter:  14  06:04:14  -5.51  -4.14  -637.564457    3      1      
iter:  15  06:06:32  -5.49  -4.17  -637.563829    3      1      
iter:  16  06:08:52  -5.97  -4.20  -637.564365    3      1      
iter:  17  06:11:10  -6.41  -4.28  -637.564130    2      1      
iter:  18  06:13:28  -6.52  -4.45  -637.564010    2      1      
iter:  19  06:15:46  -6.79  -4.55  -637.563978    2      1      
iter:  20  06:18:07  -6.76  -4.71  -637.563971    2      1      
iter:  21  06:20:23  -7.05  -4.71  -637.564118    2      1      
iter:  22  06:22:41  -7.21  -4.71  -637.563965    2      1      
iter:  23  06:24:49  -7.64  -4.79  -637.564054    2      1      

Converged after 23 iterations.

Dipole moment: (-59.239910, -42.719401, -0.363686) |e|*Ang

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

Kinetic:       +213.320431
Potential:     -425.330075
External:        +0.000000
XC:            -437.812476
Entropy (-ST):   -1.244785
Local:          +12.880458
--------------------------
Free energy:   -638.186447
Extrapolated:  -637.564054

Fermi level: -5.20798

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.07879    0.04790
  0   319     -5.02540    0.03083
  0   320     -5.01847    0.02904
  0   321     -4.99777    0.02420

  1   318     -5.32493    0.33914
  1   319     -5.30430    0.32167
  1   320     -5.28505    0.30385
  1   321     -5.22470    0.24076


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.77483
  1 Mo    0.00000   -0.02408   -3.07305
  2 Mo    0.00000   -0.00340    2.34835
  3 O     2.47201    0.00105   -0.41041
  4 O    -2.47201    0.00105   -0.41041
  5 O     0.00000   -0.01750    2.31674
  6 O    -0.00000    0.00138   -3.03544
  7 Mo    0.00000   -0.18160   -0.17280
  8 Mo   -0.00000    0.05498   -0.16013
  9 O     2.62269    0.01825   -0.23560
 10 O    -2.62269    0.01825   -0.23560
 11 O     0.00000   -0.03295    2.20332
 12 O    -0.00000    0.00979    0.00698
 13 Mo    0.00000   -0.15568   -0.03028
 14 Mo    0.00000   -0.00231   -0.02168
 15 O    -0.01444    0.01721    0.03747
 16 O     0.01444    0.01721    0.03747
 17 O     0.00000   -0.09797    0.61910
 18 O     0.00000   -0.01720   -0.04210
 19 Mo   -0.00000    0.02808    0.05077
 20 Mo   -0.00000    0.09754   -1.51994
 21 O    -0.10740    0.15714    0.22615
 22 O     0.10740    0.15714    0.22615
 23 O    -0.00000    0.02714   -0.08465
 24 O     0.00000   -0.00312    0.76602
 25 Mo    0.00000   -0.00115   -3.10829
 26 Mo    0.00000   -0.00198    2.35830
 27 O     2.47590   -0.00050   -0.41154
 28 O    -2.47590   -0.00050   -0.41154
 29 O    -0.00000    0.00626    2.29814
 30 O     0.00000   -0.01760   -3.01400
 31 Mo   -0.00000    0.25923   -0.09254
 32 Mo    0.00000   -0.01432    0.02242
 33 O     2.61381   -0.03244   -0.25471
 34 O    -2.61381   -0.03244   -0.25471
 35 O    -0.00000    0.03291    2.21899
 36 O     0.00000   -0.04160    0.03603
 37 Mo   -0.00000    0.17341   -0.07517
 38 Mo    0.00000    0.00679   -0.02563
 39 O    -0.00819   -0.00965    0.03377
 40 O     0.00819   -0.00965    0.03377
 41 O     0.00000   -0.04604   -0.01263
 42 O     0.00000   -0.01678   -0.00365
 43 Mo    0.00000   -0.02313    0.09822
 44 Mo    0.00000   -0.04580    0.47232
 45 O    -0.17359   -0.19459    0.09592
 46 O     0.17359   -0.19459    0.09592
 47 O     0.00000   -0.03144   -0.01624
 48 O     0.00000   -0.00192    0.75960
 49 Mo   -0.00000    0.01656   -3.09157
 50 Mo   -0.00000    0.00418    2.34037
 51 O     2.47058    0.00020   -0.41310
 52 O    -2.47058    0.00020   -0.41310
 53 O    -0.00000    0.01825    2.31111
 54 O    -0.00000    0.00630   -3.01025
 55 Mo    0.00000   -0.02931    0.13051
 56 Mo    0.00000   -0.01463   -0.04295
 57 O     2.60231    0.02491   -0.26565
 58 O    -2.60231    0.02491   -0.26565
 59 O     0.00000   -0.07539    2.42876
 60 O     0.00000   -0.00207    0.02034
 61 Mo   -0.00000    0.01303   -0.03656
 62 Mo    0.00000    0.00168   -0.02345
 63 O     0.00178    0.00073    0.00375
 64 O    -0.00178    0.00073    0.00375
 65 O    -0.00000    0.05120   -0.07903
 66 O     0.00000   -0.00780    0.03588
 67 Mo   -0.00000    0.00982    0.03155
 68 Mo   -0.00000    0.08887    0.12360
 69 O    -0.03038   -0.01980    0.03124
 70 O     0.03038   -0.01980    0.03124
 71 O     0.00000   -0.01865   -0.02912
 72 N     0.00000   -1.26857   -0.29707
 73 N    -0.00000    1.18110    0.53864
 74 O     0.00000   -0.00636   -0.52555

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.464920   27.505030    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.476313   27.923654    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.105478   24.648459    ( 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  06:46:16  -3.62   +inf  -637.602436    4      1      
iter:   2  06:48:33  -3.16  -2.83  -638.381248    3      1      
iter:   3  06:50:51  -3.55  -2.17  -637.567059    3      1      
iter:   4  06:53:10  -4.17  -3.45  -637.568463    3      1      
iter:   5  06:55:29  -4.47  -3.65  -637.565977    3      1      
iter:   6  06:57:49  -4.63  -3.65  -637.565994    2      1      
iter:   7  07:00:08  -5.08  -3.93  -637.565941    2      1      
iter:   8  07:02:25  -5.34  -4.04  -637.565544    3      1      
iter:   9  07:04:44  -5.68  -4.36  -637.566376    3      1      
iter:  10  07:06:52  -5.76  -3.93  -637.565443    2      1      
iter:  11  07:09:12  -5.91  -4.47  -637.565425    3      1      
iter:  12  07:11:32  -6.07  -4.64  -637.565485    3      1      
iter:  13  07:13:54  -6.42  -4.74  -637.565457    2      1      
iter:  14  07:16:13  -6.75  -4.86  -637.565490    2      1      
iter:  15  07:18:33  -7.19  -4.87  -637.565614    2      1      
iter:  16  07:20:54  -7.34  -4.57  -637.565466    2      1      
iter:  17  07:23:11  -7.57  -5.01  -637.565486    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239836, -42.718969, -0.364377) |e|*Ang

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

Kinetic:       +214.245689
Potential:     -426.081065
External:        +0.000000
XC:            -437.978343
Entropy (-ST):   -1.244727
Local:          +12.870597
--------------------------
Free energy:   -638.187849
Extrapolated:  -637.565486

Fermi level: -5.20783

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.07868    0.04791
  0   319     -5.02526    0.03083
  0   320     -5.01838    0.02905
  0   321     -4.99725    0.02412

  1   318     -5.32478    0.33914
  1   319     -5.30416    0.32168
  1   320     -5.28488    0.30383
  1   321     -5.22458    0.24080


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.77411
  1 Mo    0.00000   -0.02409   -3.07319
  2 Mo    0.00000   -0.00342    2.34837
  3 O     2.47214    0.00107   -0.41081
  4 O    -2.47214    0.00107   -0.41081
  5 O     0.00000   -0.01751    2.31668
  6 O    -0.00000    0.00136   -3.03511
  7 Mo    0.00000   -0.18159   -0.17270
  8 Mo   -0.00000    0.05493   -0.16002
  9 O     2.62266    0.01828   -0.23543
 10 O    -2.62266    0.01828   -0.23543
 11 O     0.00000   -0.03295    2.20324
 12 O    -0.00000    0.00949    0.00673
 13 Mo    0.00000   -0.15560   -0.03021
 14 Mo    0.00000   -0.00246   -0.02217
 15 O    -0.01438    0.01726    0.03738
 16 O     0.01438    0.01726    0.03738
 17 O     0.00000   -0.09785    0.61817
 18 O     0.00000   -0.01737   -0.04248
 19 Mo   -0.00000    0.02843    0.05077
 20 Mo   -0.00000    0.09662   -1.52474
 21 O    -0.10697    0.15710    0.22895
 22 O     0.10697    0.15710    0.22895
 23 O    -0.00000    0.02751   -0.08205
 24 O     0.00000   -0.00313    0.76525
 25 Mo    0.00000   -0.00113   -3.10843
 26 Mo    0.00000   -0.00201    2.35833
 27 O     2.47605   -0.00053   -0.41193
 28 O    -2.47605   -0.00053   -0.41193
 29 O    -0.00000    0.00625    2.29810
 30 O     0.00000   -0.01764   -3.01365
 31 Mo   -0.00000    0.25919   -0.09248
 32 Mo    0.00000   -0.01432    0.02267
 33 O     2.61378   -0.03249   -0.25455
 34 O    -2.61378   -0.03249   -0.25455
 35 O    -0.00000    0.03289    2.21894
 36 O     0.00000   -0.04158    0.03579
 37 Mo   -0.00000    0.17536   -0.07395
 38 Mo    0.00000    0.00673   -0.02580
 39 O    -0.00843   -0.00970    0.03352
 40 O     0.00843   -0.00970    0.03352
 41 O     0.00000   -0.04594   -0.02226
 42 O     0.00000   -0.01680   -0.00362
 43 Mo    0.00000   -0.02446    0.09859
 44 Mo    0.00000   -0.04258    0.20378
 45 O    -0.16936   -0.19946    0.09662
 46 O     0.16936   -0.19946    0.09662
 47 O     0.00000   -0.03331   -0.01325
 48 O     0.00000   -0.00190    0.75885
 49 Mo   -0.00000    0.01653   -3.09172
 50 Mo   -0.00000    0.00421    2.34040
 51 O     2.47073    0.00022   -0.41351
 52 O    -2.47073    0.00022   -0.41351
 53 O    -0.00000    0.01827    2.31105
 54 O    -0.00000    0.00637   -3.00994
 55 Mo    0.00000   -0.02926    0.13060
 56 Mo    0.00000   -0.01455   -0.04284
 57 O     2.60229    0.02491   -0.26548
 58 O    -2.60229    0.02491   -0.26548
 59 O     0.00000   -0.07537    2.42883
 60 O     0.00000   -0.00175    0.02015
 61 Mo   -0.00000    0.01106   -0.03556
 62 Mo    0.00000    0.00181   -0.02354
 63 O     0.00154    0.00076    0.00338
 64 O    -0.00154    0.00076    0.00338
 65 O    -0.00000    0.05099   -0.07978
 66 O     0.00000   -0.00777    0.03580
 67 Mo   -0.00000    0.01271    0.02814
 68 Mo   -0.00000    0.08918    0.12074
 69 O    -0.02622   -0.01523    0.03255
 70 O     0.02622   -0.01523    0.03255
 71 O     0.00000   -0.01871   -0.02658
 72 N     0.00000   -1.44352   -0.37060
 73 N    -0.00000    1.34964    0.59958
 74 O     0.00000   -0.00895   -0.23768

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.461501   27.506042    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.478016   27.927968    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.105499   24.643265    ( 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  07:51:54  -3.56   +inf  -637.579301    4      1      
iter:   2  07:54:15  -4.12  -3.20  -637.587510    3      1      
iter:   3  07:56:36  -4.50  -3.14  -637.585273    3      1      
iter:   4  07:58:53  -5.01  -3.20  -637.575449    3      1      
iter:   5  08:01:14  -5.03  -3.76  -637.574567    3      1      
iter:   6  08:03:34  -4.74  -3.91  -637.573991    3      1      
iter:   7  08:05:56  -4.87  -3.96  -637.572897    3      1      
iter:   8  08:08:15  -5.28  -3.86  -637.572960    3      1      
iter:   9  08:10:37  -5.30  -4.10  -637.573182    3      1      
iter:  10  08:12:56  -5.95  -4.07  -637.572702    3      1      
iter:  11  08:15:13  -6.25  -4.12  -637.573009    3      1      
iter:  12  08:17:27  -6.33  -4.38  -637.572838    3      1      
iter:  13  08:19:48  -6.59  -4.52  -637.572943    3      1      
iter:  14  08:22:08  -6.50  -4.51  -637.572822    3      1      
iter:  15  08:24:30  -6.54  -4.74  -637.572755    3      1      
iter:  16  08:26:47  -6.95  -4.64  -637.573160    2      1      
iter:  17  08:29:08  -6.89  -4.25  -637.572784    3      1      
iter:  18  08:31:28  -7.49  -5.06  -637.572817    2      1      

Converged after 18 iterations.

Dipole moment: (-59.239779, -42.718914, -0.353489) |e|*Ang

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

Kinetic:       +213.851804
Potential:     -425.789062
External:        +0.000000
XC:            -437.876341
Entropy (-ST):   -1.244685
Local:          +12.863124
--------------------------
Free energy:   -638.195160
Extrapolated:  -637.572817

Fermi level: -5.19749

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06835    0.04791
  0   319     -5.01492    0.03084
  0   320     -5.00818    0.02909
  0   321     -4.98658    0.02405

  1   318     -5.31444    0.33913
  1   319     -5.29386    0.32172
  1   320     -5.27449    0.30379
  1   321     -5.21428    0.24084


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.77479
  1 Mo    0.00000   -0.02411   -3.07128
  2 Mo    0.00000   -0.00341    2.35068
  3 O     2.47228    0.00105   -0.40965
  4 O    -2.47228    0.00105   -0.40965
  5 O     0.00000   -0.01751    2.31674
  6 O    -0.00000    0.00138   -3.03537
  7 Mo    0.00000   -0.18155   -0.17300
  8 Mo   -0.00000    0.05489   -0.15987
  9 O     2.62267    0.01826   -0.23547
 10 O    -2.62267    0.01826   -0.23547
 11 O     0.00000   -0.03295    2.20348
 12 O    -0.00000    0.00918    0.00678
 13 Mo    0.00000   -0.15560   -0.02961
 14 Mo    0.00000   -0.00254   -0.02150
 15 O    -0.01428    0.01732    0.03801
 16 O     0.01428    0.01732    0.03801
 17 O     0.00000   -0.09767    0.61956
 18 O     0.00000   -0.01749   -0.04117
 19 Mo   -0.00000    0.02867    0.04552
 20 Mo   -0.00000    0.09642   -1.52923
 21 O    -0.10624    0.15699    0.22565
 22 O     0.10624    0.15699    0.22565
 23 O    -0.00000    0.02786   -0.08148
 24 O     0.00000   -0.00312    0.76592
 25 Mo    0.00000   -0.00109   -3.10652
 26 Mo    0.00000   -0.00199    2.36063
 27 O     2.47617   -0.00050   -0.41077
 28 O    -2.47617   -0.00050   -0.41077
 29 O    -0.00000    0.00625    2.29811
 30 O     0.00000   -0.01758   -3.01389
 31 Mo   -0.00000    0.25915   -0.09270
 32 Mo    0.00000   -0.01429    0.02270
 33 O     2.61380   -0.03247   -0.25461
 34 O    -2.61380   -0.03247   -0.25461
 35 O    -0.00000    0.03294    2.21916
 36 O     0.00000   -0.04154    0.03578
 37 Mo   -0.00000    0.17676   -0.07284
 38 Mo    0.00000    0.00682   -0.02480
 39 O    -0.00851   -0.00979    0.03390
 40 O     0.00851   -0.00979    0.03390
 41 O     0.00000   -0.04597   -0.02898
 42 O     0.00000   -0.01669   -0.00303
 43 Mo    0.00000   -0.02537    0.09444
 44 Mo    0.00000   -0.03996   -0.04117
 45 O    -0.16609   -0.20351    0.09276
 46 O     0.16609   -0.20351    0.09276
 47 O     0.00000   -0.03498   -0.01143
 48 O     0.00000   -0.00191    0.75953
 49 Mo   -0.00000    0.01650   -3.08980
 50 Mo   -0.00000    0.00418    2.34269
 51 O     2.47083    0.00021   -0.41235
 52 O    -2.47083    0.00021   -0.41235
 53 O    -0.00000    0.01825    2.31114
 54 O    -0.00000    0.00628   -3.01017
 55 Mo    0.00000   -0.02926    0.13028
 56 Mo    0.00000   -0.01451   -0.04274
 57 O     2.60230    0.02491   -0.26555
 58 O    -2.60230    0.02491   -0.26555
 59 O     0.00000   -0.07540    2.42886
 60 O     0.00000   -0.00146    0.02015
 61 Mo   -0.00000    0.00967   -0.03458
 62 Mo    0.00000    0.00175   -0.02285
 63 O     0.00155    0.00083    0.00382
 64 O    -0.00155    0.00083    0.00382
 65 O    -0.00000    0.05079   -0.07821
 66 O     0.00000   -0.00796    0.03651
 67 Mo   -0.00000    0.01531    0.02219
 68 Mo   -0.00000    0.08932    0.11569
 69 O    -0.02251   -0.01179    0.02903
 70 O     0.02251   -0.01179    0.02903
 71 O     0.00000   -0.01826   -0.02602
 72 N     0.00000   -0.61897   -0.01267
 73 N    -0.00000    0.53429    0.26988
 74 O     0.00000   -0.01151    0.05775

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.459499   27.507702    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.478159   27.931698    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.105535   24.641255    ( 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  08:52:10  -4.08   +inf  -637.577302    3      1      
iter:   2  08:54:31  -4.38  -3.44  -637.591288    3      1      
iter:   3  08:56:41  -4.57  -2.93  -637.581133    3      1      
iter:   4  08:59:01  -5.06  -3.35  -637.575215    3      1      
iter:   5  09:01:21  -5.47  -4.09  -637.574656    3      1      
iter:   6  09:03:40  -5.40  -4.26  -637.574600    3      1      
iter:   7  09:05:58  -5.43  -4.30  -637.574151    3      1      
iter:   8  09:08:17  -5.76  -4.17  -637.574526    3      1      
iter:   9  09:10:37  -6.22  -4.39  -637.574216    3      1      
iter:  10  09:12:55  -6.49  -4.29  -637.574320    2      1      
iter:  11  09:15:16  -6.78  -4.70  -637.574397    2      1      
iter:  12  09:17:33  -7.02  -4.72  -637.574329    2      1      
iter:  13  09:19:50  -7.30  -4.85  -637.574383    2      1      
iter:  14  09:22:08  -7.13  -4.84  -637.574308    3      1      
iter:  15  09:24:27  -7.01  -4.96  -637.574529    2      1      
iter:  16  09:26:42  -7.36  -4.48  -637.574303    2      1      
iter:  17  09:29:00  -7.80  -5.02  -637.574326    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239779, -42.718847, -0.352445) |e|*Ang

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

Kinetic:       +213.593110
Potential:     -425.583304
External:        +0.000000
XC:            -437.821702
Entropy (-ST):   -1.244688
Local:          +12.859914
--------------------------
Free energy:   -638.196671
Extrapolated:  -637.574326

Fermi level: -5.19642

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06734    0.04794
  0   319     -5.01385    0.03083
  0   320     -5.00712    0.02909
  0   321     -4.98540    0.02402

  1   318     -5.31334    0.33912
  1   319     -5.29279    0.32172
  1   320     -5.27340    0.30377
  1   321     -5.21325    0.24088


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.77428
  1 Mo    0.00000   -0.02411   -3.07170
  2 Mo    0.00000   -0.00341    2.34992
  3 O     2.47242    0.00105   -0.41001
  4 O    -2.47242    0.00105   -0.41001
  5 O     0.00000   -0.01751    2.31686
  6 O    -0.00000    0.00137   -3.03503
  7 Mo    0.00000   -0.18155   -0.17286
  8 Mo   -0.00000    0.05487   -0.15967
  9 O     2.62261    0.01827   -0.23555
 10 O    -2.62261    0.01827   -0.23555
 11 O     0.00000   -0.03294    2.20331
 12 O    -0.00000    0.00912    0.00648
 13 Mo    0.00000   -0.15559   -0.02998
 14 Mo    0.00000   -0.00255   -0.02183
 15 O    -0.01431    0.01733    0.03775
 16 O     0.01431    0.01733    0.03775
 17 O     0.00000   -0.09748    0.61859
 18 O     0.00000   -0.01745   -0.04180
 19 Mo   -0.00000    0.02864    0.04616
 20 Mo   -0.00000    0.09626   -1.52887
 21 O    -0.10631    0.15700    0.22701
 22 O     0.10631    0.15700    0.22701
 23 O    -0.00000    0.02787   -0.08000
 24 O     0.00000   -0.00312    0.76539
 25 Mo    0.00000   -0.00107   -3.10695
 26 Mo    0.00000   -0.00199    2.35986
 27 O     2.47631   -0.00050   -0.41114
 28 O    -2.47631   -0.00050   -0.41114
 29 O    -0.00000    0.00625    2.29822
 30 O     0.00000   -0.01760   -3.01352
 31 Mo   -0.00000    0.25914   -0.09256
 32 Mo    0.00000   -0.01428    0.02289
 33 O     2.61375   -0.03249   -0.25468
 34 O    -2.61375   -0.03249   -0.25468
 35 O    -0.00000    0.03295    2.21893
 36 O     0.00000   -0.04154    0.03552
 37 Mo   -0.00000    0.17724   -0.07277
 38 Mo    0.00000    0.00681   -0.02496
 39 O    -0.00859   -0.00982    0.03361
 40 O     0.00859   -0.00982    0.03361
 41 O     0.00000   -0.04593   -0.03178
 42 O     0.00000   -0.01667   -0.00323
 43 Mo    0.00000   -0.02552    0.09500
 44 Mo    0.00000   -0.03875   -0.13177
 45 O    -0.16472   -0.20510    0.09296
 46 O     0.16472   -0.20510    0.09296
 47 O     0.00000   -0.03556   -0.00967
 48 O     0.00000   -0.00191    0.75902
 49 Mo   -0.00000    0.01648   -3.09023
 50 Mo   -0.00000    0.00417    2.34193
 51 O     2.47097    0.00020   -0.41271
 52 O    -2.47097    0.00020   -0.41271
 53 O    -0.00000    0.01825    2.31126
 54 O    -0.00000    0.00629   -3.00982
 55 Mo    0.00000   -0.02925    0.13043
 56 Mo    0.00000   -0.01449   -0.04255
 57 O     2.60226    0.02491   -0.26562
 58 O    -2.60226    0.02491   -0.26562
 59 O     0.00000   -0.07542    2.42868
 60 O     0.00000   -0.00138    0.01984
 61 Mo   -0.00000    0.00916   -0.03461
 62 Mo    0.00000    0.00175   -0.02312
 63 O     0.00147    0.00085    0.00351
 64 O    -0.00147    0.00085    0.00351
 65 O    -0.00000    0.05060   -0.07910
 66 O     0.00000   -0.00797    0.03622
 67 Mo   -0.00000    0.01602    0.02181
 68 Mo   -0.00000    0.08931    0.11643
 69 O    -0.02119   -0.01022    0.02945
 70 O     0.02119   -0.01022    0.02945
 71 O     0.00000   -0.01821   -0.02461
 72 N     0.00000   -0.24564    0.12709
 73 N    -0.00000    0.18946    0.10407
 74 O     0.00000   -0.01164    0.16800

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.457513   27.508937    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.478396   27.935112    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.105621   24.640805    ( 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  09:51:06  -4.14   +inf  -637.583896    4      1      
iter:   2  09:53:26  -3.93  -3.21  -637.671630    3      1      
iter:   3  09:55:46  -4.25  -2.58  -637.580423    3      1      
iter:   4  09:58:07  -4.63  -3.34  -637.575609    3      1      
iter:   5  10:00:28  -5.21  -4.06  -637.575020    3      1      
iter:   6  10:02:47  -5.29  -4.15  -637.575010    3      1      
iter:   7  10:05:09  -5.46  -4.32  -637.574667    3      1      
iter:   8  10:07:17  -5.56  -4.19  -637.574873    3      1      
iter:   9  10:09:36  -6.07  -4.45  -637.574618    3      1      
iter:  10  10:11:54  -6.25  -4.39  -637.574672    2      1      
iter:  11  10:14:14  -6.82  -4.64  -637.574722    2      1      
iter:  12  10:16:32  -6.73  -4.70  -637.574621    3      1      
iter:  13  10:18:51  -6.91  -4.79  -637.574714    2      1      
iter:  14  10:21:11  -7.26  -4.89  -637.574656    2      1      
iter:  15  10:23:28  -7.25  -4.94  -637.574731    2      1      
iter:  16  10:25:49  -7.72  -5.08  -637.574680    2      1      

Converged after 16 iterations.

Dipole moment: (-59.239776, -42.718858, -0.351022) |e|*Ang

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

Kinetic:       +213.161396
Potential:     -425.238362
External:        +0.000000
XC:            -437.734163
Entropy (-ST):   -1.244699
Local:          +12.858798
--------------------------
Free energy:   -638.197029
Extrapolated:  -637.574680

Fermi level: -5.19497

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06597    0.04797
  0   319     -5.01243    0.03084
  0   320     -5.00557    0.02906
  0   321     -4.98389    0.02401

  1   318     -5.31189    0.33911
  1   319     -5.29142    0.32178
  1   320     -5.27189    0.30371
  1   321     -5.21188    0.24096


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.77416
  1 Mo    0.00000   -0.02411   -3.07142
  2 Mo    0.00000   -0.00341    2.35035
  3 O     2.47260    0.00106   -0.40983
  4 O    -2.47260    0.00106   -0.40983
  5 O     0.00000   -0.01752    2.31685
  6 O    -0.00000    0.00138   -3.03516
  7 Mo    0.00000   -0.18154   -0.17269
  8 Mo   -0.00000    0.05486   -0.15938
  9 O     2.62272    0.01826   -0.23548
 10 O    -2.62272    0.01826   -0.23548
 11 O     0.00000   -0.03295    2.20340
 12 O    -0.00000    0.00909    0.00646
 13 Mo    0.00000   -0.15555   -0.02978
 14 Mo    0.00000   -0.00255   -0.02175
 15 O    -0.01435    0.01732    0.03784
 16 O     0.01435    0.01732    0.03784
 17 O     0.00000   -0.09740    0.61894
 18 O     0.00000   -0.01737   -0.04187
 19 Mo   -0.00000    0.02836    0.04610
 20 Mo   -0.00000    0.09642   -1.52895
 21 O    -0.10661    0.15704    0.22686
 22 O     0.10661    0.15704    0.22686
 23 O    -0.00000    0.02791   -0.07928
 24 O     0.00000   -0.00312    0.76528
 25 Mo    0.00000   -0.00107   -3.10667
 26 Mo    0.00000   -0.00199    2.36029
 27 O     2.47649   -0.00050   -0.41096
 28 O    -2.47649   -0.00050   -0.41096
 29 O    -0.00000    0.00625    2.29822
 30 O     0.00000   -0.01760   -3.01366
 31 Mo   -0.00000    0.25911   -0.09238
 32 Mo    0.00000   -0.01428    0.02314
 33 O     2.61387   -0.03248   -0.25460
 34 O    -2.61387   -0.03248   -0.25460
 35 O    -0.00000    0.03293    2.21893
 36 O     0.00000   -0.04155    0.03547
 37 Mo   -0.00000    0.17739   -0.07243
 38 Mo    0.00000    0.00681   -0.02451
 39 O    -0.00859   -0.00986    0.03366
 40 O     0.00859   -0.00986    0.03366
 41 O     0.00000   -0.04597   -0.03216
 42 O     0.00000   -0.01663   -0.00320
 43 Mo    0.00000   -0.02508    0.09497
 44 Mo    0.00000   -0.03835   -0.15153
 45 O    -0.16458   -0.20545    0.09261
 46 O     0.16458   -0.20545    0.09261
 47 O     0.00000   -0.03547   -0.00918
 48 O     0.00000   -0.00191    0.75890
 49 Mo   -0.00000    0.01648   -3.08994
 50 Mo   -0.00000    0.00417    2.34235
 51 O     2.47115    0.00020   -0.41253
 52 O    -2.47115    0.00020   -0.41253
 53 O    -0.00000    0.01826    2.31127
 54 O    -0.00000    0.00630   -3.00995
 55 Mo    0.00000   -0.02923    0.13057
 56 Mo    0.00000   -0.01448   -0.04230
 57 O     2.60236    0.02491   -0.26556
 58 O    -2.60236    0.02491   -0.26556
 59 O     0.00000   -0.07540    2.42871
 60 O     0.00000   -0.00134    0.01981
 61 Mo   -0.00000    0.00897   -0.03427
 62 Mo    0.00000    0.00175   -0.02293
 63 O     0.00146    0.00091    0.00357
 64 O    -0.00146    0.00091    0.00357
 65 O    -0.00000    0.05054   -0.07874
 66 O     0.00000   -0.00803    0.03618
 67 Mo   -0.00000    0.01585    0.02194
 68 Mo   -0.00000    0.08901    0.11601
 69 O    -0.02087   -0.00981    0.02897
 70 O     0.02087   -0.00981    0.02897
 71 O     0.00000   -0.01826   -0.02418
 72 N    -0.00000    0.13851    0.26982
 73 N     0.00000   -0.17163   -0.06260
 74 O     0.00000   -0.01202    0.19409

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.456080   27.510158    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.478241   27.937699    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.105692   24.642085    ( 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  10:49:56  -4.25   +inf  -637.598796    3      1      
iter:   2  10:52:13  -3.46  -2.98  -637.942933    3      1      
iter:   3  10:54:32  -3.85  -2.30  -637.581233    3      1      
iter:   4  10:56:50  -4.25  -3.28  -637.575277    3      1      
iter:   5  10:59:08  -4.84  -4.08  -637.574648    3      1      
iter:   6  11:01:28  -5.05  -4.16  -637.574719    3      1      
iter:   7  11:03:47  -5.44  -4.42  -637.574624    3      1      
iter:   8  11:06:06  -5.68  -4.34  -637.574827    3      1      
iter:   9  11:08:25  -5.92  -4.59  -637.574538    3      1      
iter:  10  11:10:42  -6.16  -4.43  -637.574657    3      1      
iter:  11  11:13:01  -6.43  -4.83  -637.574655    2      1      
iter:  12  11:15:09  -6.80  -4.86  -637.574622    2      1      
iter:  13  11:17:28  -7.00  -4.76  -637.574625    2      1      
iter:  14  11:19:47  -7.26  -4.97  -637.574695    2      1      
iter:  15  11:22:05  -7.53  -4.98  -637.574610    2      1      

Converged after 15 iterations.

Dipole moment: (-59.239822, -42.718865, -0.352178) |e|*Ang

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

Kinetic:       +212.679241
Potential:     -424.844645
External:        +0.000000
XC:            -437.648077
Entropy (-ST):   -1.244772
Local:          +12.861257
--------------------------
Free energy:   -638.196996
Extrapolated:  -637.574610

Fermi level: -5.19617

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06728    0.04801
  0   319     -5.01362    0.03084
  0   320     -5.00683    0.02908
  0   321     -4.98515    0.02402

  1   318     -5.31303    0.33907
  1   319     -5.29262    0.32179
  1   320     -5.27302    0.30364
  1   321     -5.21316    0.24105


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.77359
  1 Mo    0.00000   -0.02410   -3.07172
  2 Mo    0.00000   -0.00341    2.34955
  3 O     2.47285    0.00105   -0.41003
  4 O    -2.47285    0.00105   -0.41003
  5 O     0.00000   -0.01752    2.31734
  6 O    -0.00000    0.00136   -3.03474
  7 Mo    0.00000   -0.18155   -0.17245
  8 Mo   -0.00000    0.05487   -0.15901
  9 O     2.62259    0.01826   -0.23536
 10 O    -2.62259    0.01826   -0.23536
 11 O     0.00000   -0.03296    2.20319
 12 O    -0.00000    0.00923    0.00645
 13 Mo    0.00000   -0.15557   -0.03022
 14 Mo    0.00000   -0.00252   -0.02186
 15 O    -0.01450    0.01734    0.03772
 16 O     0.01450    0.01734    0.03772
 17 O     0.00000   -0.09734    0.61832
 18 O     0.00000   -0.01741   -0.04206
 19 Mo   -0.00000    0.02840    0.04777
 20 Mo   -0.00000    0.09631   -1.52478
 21 O    -0.10629    0.15689    0.22778
 22 O     0.10629    0.15689    0.22778
 23 O    -0.00000    0.02778   -0.07851
 24 O     0.00000   -0.00312    0.76471
 25 Mo    0.00000   -0.00107   -3.10698
 26 Mo    0.00000   -0.00198    2.35948
 27 O     2.47674   -0.00050   -0.41116
 28 O    -2.47674   -0.00050   -0.41116
 29 O    -0.00000    0.00625    2.29865
 30 O     0.00000   -0.01762   -3.01322
 31 Mo   -0.00000    0.25913   -0.09210
 32 Mo    0.00000   -0.01427    0.02343
 33 O     2.61373   -0.03249   -0.25445
 34 O    -2.61373   -0.03249   -0.25445
 35 O    -0.00000    0.03294    2.21873
 36 O     0.00000   -0.04156    0.03544
 37 Mo   -0.00000    0.17690   -0.07311
 38 Mo    0.00000    0.00680   -0.02487
 39 O    -0.00870   -0.00987    0.03352
 40 O     0.00870   -0.00987    0.03352
 41 O     0.00000   -0.04591   -0.03014
 42 O     0.00000   -0.01656   -0.00341
 43 Mo    0.00000   -0.02524    0.09655
 44 Mo    0.00000   -0.03887   -0.08877
 45 O    -0.16518   -0.20438    0.09356
 46 O     0.16518   -0.20438    0.09356
 47 O     0.00000   -0.03475   -0.00817
 48 O     0.00000   -0.00191    0.75833
 49 Mo   -0.00000    0.01648   -3.09026
 50 Mo   -0.00000    0.00417    2.34155
 51 O     2.47140    0.00020   -0.41273
 52 O    -2.47140    0.00020   -0.41273
 53 O    -0.00000    0.01826    2.31173
 54 O    -0.00000    0.00632   -3.00952
 55 Mo    0.00000   -0.02925    0.13084
 56 Mo    0.00000   -0.01450   -0.04197
 57 O     2.60224    0.02492   -0.26541
 58 O    -2.60224    0.02492   -0.26541
 59 O     0.00000   -0.07541    2.42843
 60 O     0.00000   -0.00145    0.01973
 61 Mo   -0.00000    0.00944   -0.03492
 62 Mo    0.00000    0.00177   -0.02326
 63 O     0.00143    0.00089    0.00342
 64 O    -0.00143    0.00089    0.00342
 65 O    -0.00000    0.05054   -0.07942
 66 O     0.00000   -0.00803    0.03618
 67 Mo   -0.00000    0.01561    0.02489
 68 Mo   -0.00000    0.08909    0.11976
 69 O    -0.02154   -0.01068    0.02980
 70 O     0.02154   -0.01068    0.02980
 71 O     0.00000   -0.01869   -0.02340
 72 N    -0.00000    0.36256    0.34335
 73 N     0.00000   -0.37943   -0.16118
 74 O     0.00000   -0.01225    0.12707

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.455059   27.511371    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.477601   27.939672    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.105753   24.644269    ( 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  11:48:42  -4.28   +inf  -637.604470    3      1      
iter:   2  11:51:02  -3.35  -2.94  -638.071103    3      1      
iter:   3  11:53:21  -3.69  -2.24  -637.578217    3      1      
iter:   4  11:55:41  -4.22  -3.44  -637.575254    3      1      
iter:   5  11:58:00  -4.83  -4.10  -637.574585    3      1      
iter:   6  12:00:18  -5.01  -4.17  -637.574672    3      1      
iter:   7  12:02:39  -5.41  -4.51  -637.574635    2      1      
iter:   8  12:04:59  -5.71  -4.46  -637.574676    2      1      
iter:   9  12:07:20  -5.99  -4.62  -637.574690    2      1      
iter:  10  12:09:39  -6.17  -4.72  -637.574676    2      1      
iter:  11  12:12:01  -6.47  -4.85  -637.574832    2      1      
iter:  12  12:14:20  -6.95  -4.65  -637.574582    2      1      
iter:  13  12:16:29  -6.95  -4.66  -637.574677    2      1      
iter:  14  12:18:49  -7.16  -5.11  -637.574666    2      1      
iter:  15  12:21:11  -7.45  -5.06  -637.574684    2      1      

Converged after 15 iterations.

Dipole moment: (-59.239837, -42.718844, -0.356561) |e|*Ang

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

Kinetic:       +212.322382
Potential:     -424.555307
External:        +0.000000
XC:            -437.584706
Entropy (-ST):   -1.244732
Local:          +12.865314
--------------------------
Free energy:   -638.197049
Extrapolated:  -637.574684

Fermi level: -5.20039

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.07136    0.04796
  0   319     -5.01782    0.03083
  0   320     -5.01104    0.02908
  0   321     -4.98953    0.02406

  1   318     -5.31730    0.33911
  1   319     -5.29679    0.32174
  1   320     -5.27734    0.30374
  1   321     -5.21726    0.24092


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.77389
  1 Mo    0.00000   -0.02409   -3.07224
  2 Mo    0.00000   -0.00341    2.34901
  3 O     2.47248    0.00105   -0.41034
  4 O    -2.47248    0.00105   -0.41034
  5 O     0.00000   -0.01750    2.31709
  6 O    -0.00000    0.00137   -3.03524
  7 Mo    0.00000   -0.18156   -0.17281
  8 Mo   -0.00000    0.05489   -0.15939
  9 O     2.62261    0.01826   -0.23551
 10 O    -2.62261    0.01826   -0.23551
 11 O     0.00000   -0.03296    2.20306
 12 O    -0.00000    0.00935    0.00648
 13 Mo    0.00000   -0.15559   -0.03029
 14 Mo    0.00000   -0.00249   -0.02185
 15 O    -0.01447    0.01734    0.03764
 16 O     0.01447    0.01734    0.03764
 17 O     0.00000   -0.09741    0.61827
 18 O     0.00000   -0.01733   -0.04216
 19 Mo   -0.00000    0.02849    0.04858
 20 Mo   -0.00000    0.09695   -1.52378
 21 O    -0.10645    0.15694    0.22784
 22 O     0.10645    0.15694    0.22784
 23 O    -0.00000    0.02763   -0.07998
 24 O     0.00000   -0.00313    0.76502
 25 Mo    0.00000   -0.00109   -3.10750
 26 Mo    0.00000   -0.00199    2.35895
 27 O     2.47637   -0.00050   -0.41147
 28 O    -2.47637   -0.00050   -0.41147
 29 O    -0.00000    0.00625    2.29840
 30 O     0.00000   -0.01760   -3.01375
 31 Mo   -0.00000    0.25915   -0.09249
 32 Mo    0.00000   -0.01428    0.02305
 33 O     2.61375   -0.03248   -0.25460
 34 O    -2.61375   -0.03248   -0.25460
 35 O    -0.00000    0.03293    2.21866
 36 O     0.00000   -0.04158    0.03550
 37 Mo   -0.00000    0.17626   -0.07347
 38 Mo    0.00000    0.00682   -0.02509
 39 O    -0.00856   -0.00983    0.03360
 40 O     0.00856   -0.00983    0.03360
 41 O     0.00000   -0.04587   -0.02684
 42 O     0.00000   -0.01655   -0.00339
 43 Mo    0.00000   -0.02492    0.09737
 44 Mo    0.00000   -0.04000    0.01756
 45 O    -0.16652   -0.20266    0.09445
 46 O     0.16652   -0.20266    0.09445
 47 O     0.00000   -0.03414   -0.00995
 48 O     0.00000   -0.00191    0.75863
 49 Mo   -0.00000    0.01649   -3.09078
 50 Mo   -0.00000    0.00418    2.34102
 51 O     2.47104    0.00021   -0.41304
 52 O    -2.47104    0.00021   -0.41304
 53 O    -0.00000    0.01826    2.31149
 54 O    -0.00000    0.00629   -3.01003
 55 Mo    0.00000   -0.02926    0.13051
 56 Mo    0.00000   -0.01452   -0.04232
 57 O     2.60226    0.02492   -0.26556
 58 O    -2.60226    0.02492   -0.26556
 59 O     0.00000   -0.07540    2.42837
 60 O     0.00000   -0.00158    0.01977
 61 Mo   -0.00000    0.01009   -0.03522
 62 Mo    0.00000    0.00172   -0.02337
 63 O     0.00156    0.00084    0.00350
 64 O    -0.00156    0.00084    0.00350
 65 O    -0.00000    0.05063   -0.07958
 66 O     0.00000   -0.00803    0.03613
 67 Mo   -0.00000    0.01444    0.02647
 68 Mo   -0.00000    0.08872    0.12073
 69 O    -0.02297   -0.01224    0.03054
 70 O     0.02297   -0.01224    0.03054
 71 O     0.00000   -0.01867   -0.02485
 72 N    -0.00000    0.45269    0.35958
 73 N     0.00000   -0.46144   -0.20629
 74 O     0.00000   -0.01228    0.00196

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.454705   27.512672    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.476291   27.940600    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.105762   24.646516    ( 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  12:49:30  -4.47   +inf  -637.580471    3      1      
iter:   2  12:51:49  -4.24  -3.40  -637.622750    3      1      
iter:   3  12:54:09  -4.51  -2.72  -637.575405    3      1      
iter:   4  12:56:27  -5.00  -4.10  -637.575366    3      1      
iter:   5  12:58:47  -5.47  -4.08  -637.575152    2      1      
iter:   6  13:01:08  -5.73  -4.47  -637.575298    2      1      
iter:   7  13:03:27  -6.14  -4.67  -637.575150    3      1      
iter:   8  13:05:47  -6.22  -4.68  -637.575309    3      1      
iter:   9  13:08:07  -6.55  -4.64  -637.575198    2      1      
iter:  10  13:10:28  -6.87  -4.87  -637.575164    2      1      
iter:  11  13:12:48  -7.19  -4.77  -637.575250    2      1      
iter:  12  13:15:09  -7.41  -4.80  -637.575191    2      1      

Converged after 12 iterations.

Dipole moment: (-59.239819, -42.718711, -0.363363) |e|*Ang

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

Kinetic:       +212.292767
Potential:     -424.535304
External:        +0.000000
XC:            -437.580797
Entropy (-ST):   -1.244747
Local:          +12.870516
--------------------------
Free energy:   -638.197565
Extrapolated:  -637.575191

Fermi level: -5.20644

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.07737    0.04794
  0   319     -5.02389    0.03084
  0   320     -5.01695    0.02904
  0   321     -4.99575    0.02409

  1   318     -5.32337    0.33912
  1   319     -5.30283    0.32173
  1   320     -5.28342    0.30376
  1   321     -5.22330    0.24090


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.77478
  1 Mo    0.00000   -0.02409   -3.07225
  2 Mo    0.00000   -0.00340    2.34990
  3 O     2.47238    0.00106   -0.41040
  4 O    -2.47238    0.00106   -0.41040
  5 O     0.00000   -0.01748    2.31691
  6 O    -0.00000    0.00139   -3.03534
  7 Mo    0.00000   -0.18154   -0.17283
  8 Mo   -0.00000    0.05491   -0.15975
  9 O     2.62260    0.01827   -0.23549
 10 O    -2.62260    0.01827   -0.23549
 11 O     0.00000   -0.03296    2.20316
 12 O    -0.00000    0.00940    0.00654
 13 Mo    0.00000   -0.15566   -0.03023
 14 Mo    0.00000   -0.00249   -0.02193
 15 O    -0.01440    0.01727    0.03758
 16 O     0.01440    0.01727    0.03758
 17 O     0.00000   -0.09755    0.61868
 18 O     0.00000   -0.01724   -0.04190
 19 Mo   -0.00000    0.02875    0.04827
 20 Mo   -0.00000    0.09822   -1.52549
 21 O    -0.10698    0.15708    0.22719
 22 O     0.10698    0.15708    0.22719
 23 O    -0.00000    0.02755   -0.08327
 24 O     0.00000   -0.00313    0.76593
 25 Mo    0.00000   -0.00110   -3.10751
 26 Mo    0.00000   -0.00200    2.35986
 27 O     2.47627   -0.00050   -0.41152
 28 O    -2.47627   -0.00050   -0.41152
 29 O    -0.00000    0.00624    2.29821
 30 O     0.00000   -0.01760   -3.01383
 31 Mo   -0.00000    0.25917   -0.09257
 32 Mo    0.00000   -0.01431    0.02270
 33 O     2.61374   -0.03247   -0.25459
 34 O    -2.61374   -0.03247   -0.25459
 35 O    -0.00000    0.03293    2.21879
 36 O     0.00000   -0.04158    0.03554
 37 Mo   -0.00000    0.17575   -0.07356
 38 Mo    0.00000    0.00685   -0.02529
 39 O    -0.00841   -0.00977    0.03368
 40 O     0.00841   -0.00977    0.03368
 41 O     0.00000   -0.04584   -0.02312
 42 O     0.00000   -0.01678   -0.00330
 43 Mo    0.00000   -0.02452    0.09726
 44 Mo    0.00000   -0.04122    0.11567
 45 O    -0.16837   -0.20057    0.09532
 46 O     0.16837   -0.20057    0.09532
 47 O     0.00000   -0.03382   -0.01385
 48 O     0.00000   -0.00191    0.75953
 49 Mo   -0.00000    0.01651   -3.09080
 50 Mo   -0.00000    0.00418    2.34191
 51 O     2.47095    0.00020   -0.41310
 52 O    -2.47095    0.00020   -0.41310
 53 O    -0.00000    0.01825    2.31129
 54 O    -0.00000    0.00627   -3.01011
 55 Mo    0.00000   -0.02930    0.13047
 56 Mo    0.00000   -0.01453   -0.04263
 57 O     2.60225    0.02491   -0.26555
 58 O    -2.60225    0.02491   -0.26555
 59 O     0.00000   -0.07540    2.42859
 60 O     0.00000   -0.00164    0.01986
 61 Mo   -0.00000    0.01066   -0.03525
 62 Mo    0.00000    0.00173   -0.02353
 63 O     0.00156    0.00084    0.00359
 64 O    -0.00156    0.00084    0.00359
 65 O    -0.00000    0.05073   -0.07924
 66 O     0.00000   -0.00788    0.03601
 67 Mo   -0.00000    0.01307    0.02639
 68 Mo   -0.00000    0.08792    0.11894
 69 O    -0.02496   -0.01423    0.03121
 70 O     0.02496   -0.01423    0.03121
 71 O     0.00000   -0.01853   -0.02811
 72 N    -0.00000    0.33184    0.28756
 73 N     0.00000   -0.33849   -0.15748
 74 O     0.00000   -0.01167   -0.11927

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.454467   27.513950    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.474837   27.941203    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.105794   24.647581    ( 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  13:54:33  -4.70   +inf  -637.577498    3      1      
iter:   2  13:56:54  -5.13  -3.71  -637.574900    3      1      
iter:   3  13:59:11  -5.28  -3.36  -637.577370    2      1      
iter:   4  14:01:30  -5.86  -3.67  -637.575586    3      1      
iter:   5  14:03:49  -6.13  -4.25  -637.575753    3      1      
iter:   6  14:06:07  -5.99  -4.53  -637.575574    3      1      
iter:   7  14:08:27  -6.01  -4.57  -637.575758    3      1      
iter:   8  14:10:46  -6.44  -4.53  -637.575609    3      1      
iter:   9  14:13:04  -6.82  -4.77  -637.575585    2      1      
iter:  10  14:15:23  -7.30  -4.80  -637.575688    2      1      
iter:  11  14:17:32  -7.48  -4.65  -637.575583    2      1      

Converged after 11 iterations.

Dipole moment: (-59.239814, -42.718645, -0.367534) |e|*Ang

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

Kinetic:       +212.415704
Potential:     -424.633295
External:        +0.000000
XC:            -437.607541
Entropy (-ST):   -1.244771
Local:          +12.871935
--------------------------
Free energy:   -638.197968
Extrapolated:  -637.575583

Fermi level: -5.21045

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.08141    0.04795
  0   319     -5.02789    0.03084
  0   320     -5.02102    0.02906
  0   321     -4.99980    0.02410

  1   318     -5.32736    0.33910
  1   319     -5.30685    0.32174
  1   320     -5.28739    0.30374
  1   321     -5.22732    0.24093


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.77466
  1 Mo    0.00000   -0.02410   -3.07238
  2 Mo    0.00000   -0.00341    2.35027
  3 O     2.47251    0.00105   -0.41022
  4 O    -2.47251    0.00105   -0.41022
  5 O     0.00000   -0.01750    2.31694
  6 O    -0.00000    0.00138   -3.03512
  7 Mo    0.00000   -0.18155   -0.17247
  8 Mo   -0.00000    0.05493   -0.15951
  9 O     2.62269    0.01826   -0.23527
 10 O    -2.62269    0.01826   -0.23527
 11 O     0.00000   -0.03296    2.20350
 12 O    -0.00000    0.00946    0.00689
 13 Mo    0.00000   -0.15566   -0.03010
 14 Mo    0.00000   -0.00244   -0.02189
 15 O    -0.01441    0.01722    0.03765
 16 O     0.01441    0.01722    0.03765
 17 O     0.00000   -0.09766    0.61907
 18 O     0.00000   -0.01717   -0.04205
 19 Mo   -0.00000    0.02905    0.04933
 20 Mo   -0.00000    0.09757   -1.52627
 21 O    -0.10730    0.15699    0.22723
 22 O     0.10730    0.15699    0.22723
 23 O    -0.00000    0.02744   -0.08424
 24 O     0.00000   -0.00312    0.76581
 25 Mo    0.00000   -0.00111   -3.10765
 26 Mo    0.00000   -0.00198    2.36021
 27 O     2.47641   -0.00050   -0.41134
 28 O    -2.47641   -0.00050   -0.41134
 29 O    -0.00000    0.00626    2.29829
 30 O     0.00000   -0.01761   -3.01365
 31 Mo   -0.00000    0.25915   -0.09220
 32 Mo    0.00000   -0.01431    0.02306
 33 O     2.61383   -0.03248   -0.25438
 34 O    -2.61383   -0.03248   -0.25438
 35 O    -0.00000    0.03292    2.21914
 36 O     0.00000   -0.04157    0.03593
 37 Mo   -0.00000    0.17552   -0.07372
 38 Mo    0.00000    0.00679   -0.02523
 39 O    -0.00839   -0.00974    0.03375
 40 O     0.00839   -0.00974    0.03375
 41 O     0.00000   -0.04588   -0.02151
 42 O     0.00000   -0.01681   -0.00345
 43 Mo    0.00000   -0.02483    0.09783
 44 Mo    0.00000   -0.04163    0.16179
 45 O    -0.16888   -0.19979    0.09495
 46 O     0.16888   -0.19979    0.09495
 47 O     0.00000   -0.03345   -0.01498
 48 O     0.00000   -0.00192    0.75941
 49 Mo   -0.00000    0.01652   -3.09093
 50 Mo   -0.00000    0.00418    2.34227
 51 O     2.47107    0.00021   -0.41292
 52 O    -2.47107    0.00021   -0.41292
 53 O    -0.00000    0.01825    2.31132
 54 O    -0.00000    0.00630   -3.00993
 55 Mo    0.00000   -0.02927    0.13080
 56 Mo    0.00000   -0.01455   -0.04240
 57 O     2.60233    0.02492   -0.26532
 58 O    -2.60233    0.02492   -0.26532
 59 O     0.00000   -0.07539    2.42899
 60 O     0.00000   -0.00172    0.02025
 61 Mo   -0.00000    0.01086   -0.03529
 62 Mo    0.00000    0.00174   -0.02341
 63 O     0.00153    0.00085    0.00367
 64 O    -0.00153    0.00085    0.00367
 65 O    -0.00000    0.05087   -0.07880
 66 O     0.00000   -0.00797    0.03586
 67 Mo   -0.00000    0.01280    0.02748
 68 Mo   -0.00000    0.08836    0.11829
 69 O    -0.02553   -0.01482    0.03069
 70 O     0.02553   -0.01482    0.03069
 71 O     0.00000   -0.01864   -0.02883
 72 N    -0.00000    0.16504    0.20545
 73 N     0.00000   -0.17627   -0.08182
 74 O     0.00000   -0.01120   -0.17665

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.453977   27.515417    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.473385   27.942076    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.105907   24.647510    ( 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  14:53:18  -4.79   +inf  -637.577986    3      1      
iter:   2  14:55:36  -5.10  -3.68  -637.575007    3      1      
iter:   3  14:57:55  -5.40  -3.50  -637.577661    3      1      
iter:   4  15:00:13  -5.96  -3.71  -637.575862    2      1      
iter:   5  15:02:30  -6.34  -4.37  -637.576093    3      1      
iter:   6  15:04:49  -6.15  -4.47  -637.575922    3      1      
iter:   7  15:07:08  -6.28  -4.71  -637.576043    3      1      
iter:   8  15:09:27  -6.54  -4.61  -637.575912    3      1      
iter:   9  15:11:46  -6.73  -4.89  -637.575915    2      1      
iter:  10  15:14:04  -7.30  -5.07  -637.575943    2      1      
iter:  11  15:16:24  -7.66  -4.92  -637.575880    2      1      

Converged after 11 iterations.

Dipole moment: (-59.239819, -42.718664, -0.366237) |e|*Ang

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

Kinetic:       +212.586214
Potential:     -424.766617
External:        +0.000000
XC:            -437.643466
Entropy (-ST):   -1.244791
Local:          +12.870384
--------------------------
Free energy:   -638.198276
Extrapolated:  -637.575880

Fermi level: -5.20920

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.08017    0.04795
  0   319     -5.02665    0.03084
  0   320     -5.01974    0.02905
  0   321     -4.99854    0.02410

  1   318     -5.32609    0.33909
  1   319     -5.30559    0.32173
  1   320     -5.28613    0.30372
  1   321     -5.22610    0.24096


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.77454
  1 Mo    0.00000   -0.02410   -3.07210
  2 Mo    0.00000   -0.00341    2.35002
  3 O     2.47263    0.00105   -0.41028
  4 O    -2.47263    0.00105   -0.41028
  5 O     0.00000   -0.01751    2.31696
  6 O    -0.00000    0.00137   -3.03493
  7 Mo    0.00000   -0.18153   -0.17261
  8 Mo   -0.00000    0.05494   -0.15963
  9 O     2.62270    0.01827   -0.23539
 10 O    -2.62270    0.01827   -0.23539
 11 O     0.00000   -0.03297    2.20323
 12 O    -0.00000    0.00946    0.00677
 13 Mo    0.00000   -0.15563   -0.03000
 14 Mo    0.00000   -0.00244   -0.02171
 15 O    -0.01434    0.01722    0.03762
 16 O     0.01434    0.01722    0.03762
 17 O     0.00000   -0.09765    0.61888
 18 O     0.00000   -0.01722   -0.04203
 19 Mo   -0.00000    0.02882    0.04896
 20 Mo   -0.00000    0.09705   -1.52638
 21 O    -0.10732    0.15702    0.22758
 22 O     0.10732    0.15702    0.22758
 23 O    -0.00000    0.02745   -0.08390
 24 O     0.00000   -0.00312    0.76568
 25 Mo    0.00000   -0.00111   -3.10735
 26 Mo    0.00000   -0.00199    2.35994
 27 O     2.47652   -0.00050   -0.41140
 28 O    -2.47652   -0.00050   -0.41140
 29 O    -0.00000    0.00626    2.29832
 30 O     0.00000   -0.01762   -3.01350
 31 Mo   -0.00000    0.25915   -0.09232
 32 Mo    0.00000   -0.01431    0.02295
 33 O     2.61382   -0.03248   -0.25450
 34 O    -2.61382   -0.03248   -0.25450
 35 O    -0.00000    0.03291    2.21896
 36 O     0.00000   -0.04157    0.03585
 37 Mo   -0.00000    0.17551   -0.07364
 38 Mo    0.00000    0.00680   -0.02509
 39 O    -0.00836   -0.00973    0.03367
 40 O     0.00836   -0.00973    0.03367
 41 O     0.00000   -0.04588   -0.02232
 42 O     0.00000   -0.01688   -0.00364
 43 Mo    0.00000   -0.02477    0.09712
 44 Mo    0.00000   -0.04148    0.16354
 45 O    -0.16878   -0.20010    0.09490
 46 O     0.16878   -0.20010    0.09490
 47 O     0.00000   -0.03354   -0.01466
 48 O     0.00000   -0.00192    0.75928
 49 Mo   -0.00000    0.01652   -3.09065
 50 Mo   -0.00000    0.00418    2.34201
 51 O     2.47119    0.00020   -0.41298
 52 O    -2.47119    0.00020   -0.41298
 53 O    -0.00000    0.01825    2.31134
 54 O    -0.00000    0.00633   -3.00977
 55 Mo    0.00000   -0.02928    0.13071
 56 Mo    0.00000   -0.01455   -0.04250
 57 O     2.60233    0.02491   -0.26544
 58 O    -2.60233    0.02491   -0.26544
 59 O     0.00000   -0.07538    2.42876
 60 O     0.00000   -0.00171    0.02014
 61 Mo   -0.00000    0.01081   -0.03520
 62 Mo    0.00000    0.00173   -0.02318
 63 O     0.00154    0.00084    0.00357
 64 O    -0.00154    0.00084    0.00357
 65 O    -0.00000    0.05089   -0.07898
 66 O     0.00000   -0.00779    0.03570
 67 Mo   -0.00000    0.01296    0.02696
 68 Mo   -0.00000    0.08854    0.11832
 69 O    -0.02540   -0.01446    0.03046
 70 O     0.02540   -0.01446    0.03046
 71 O     0.00000   -0.01843   -0.02840
 72 N    -0.00000    0.02176    0.12541
 73 N     0.00000   -0.03364   -0.01548
 74 O     0.00000   -0.01103   -0.17846

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.453595   27.517221    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.471751   27.943036    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.106161   24.646409    ( 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  15:50:05  -4.48   +inf  -637.580510    3      1      
iter:   2  15:52:24  -4.60  -3.44  -637.585812    3      1      
iter:   3  15:54:43  -4.72  -3.18  -637.576923    3      1      
iter:   4  15:56:50  -5.27  -3.25  -637.576636    2      1      
iter:   5  15:59:09  -5.57  -4.22  -637.576634    3      1      
iter:   6  16:01:26  -5.62  -4.15  -637.576254    3      1      
iter:   7  16:03:46  -6.10  -4.46  -637.576389    3      1      
iter:   8  16:06:03  -6.20  -4.38  -637.576175    3      1      
iter:   9  16:08:21  -6.18  -4.76  -637.576168    2      1      
iter:  10  16:10:40  -6.96  -4.82  -637.576212    2      1      
iter:  11  16:12:59  -6.97  -4.66  -637.576127    2      1      
iter:  12  16:15:18  -7.09  -5.00  -637.576189    2      1      
iter:  13  16:17:37  -7.55  -4.88  -637.576127    2      1      

Converged after 13 iterations.

Dipole moment: (-59.239790, -42.718685, -0.364157) |e|*Ang

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

Kinetic:       +212.960476
Potential:     -425.068636
External:        +0.000000
XC:            -437.713545
Entropy (-ST):   -1.244755
Local:          +12.867955
--------------------------
Free energy:   -638.198505
Extrapolated:  -637.576127

Fermi level: -5.20713

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.07799    0.04792
  0   319     -5.02455    0.03083
  0   320     -5.01783    0.02909
  0   321     -4.99645    0.02410

  1   318     -5.32402    0.33909
  1   319     -5.30343    0.32166
  1   320     -5.28413    0.30379
  1   321     -5.22394    0.24086


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.77466
  1 Mo    0.00000   -0.02409   -3.07176
  2 Mo    0.00000   -0.00341    2.35007
  3 O     2.47242    0.00105   -0.41034
  4 O    -2.47242    0.00105   -0.41034
  5 O     0.00000   -0.01749    2.31698
  6 O    -0.00000    0.00137   -3.03490
  7 Mo    0.00000   -0.18156   -0.17305
  8 Mo   -0.00000    0.05492   -0.15999
  9 O     2.62254    0.01826   -0.23548
 10 O    -2.62254    0.01826   -0.23548
 11 O     0.00000   -0.03295    2.20303
 12 O    -0.00000    0.00941    0.00661
 13 Mo    0.00000   -0.15562   -0.03009
 14 Mo    0.00000   -0.00249   -0.02165
 15 O    -0.01439    0.01728    0.03754
 16 O     0.01439    0.01728    0.03754
 17 O     0.00000   -0.09763    0.61855
 18 O     0.00000   -0.01730   -0.04190
 19 Mo   -0.00000    0.02872    0.04747
 20 Mo   -0.00000    0.09643   -1.52875
 21 O    -0.10687    0.15704    0.22779
 22 O     0.10687    0.15704    0.22779
 23 O    -0.00000    0.02734   -0.08368
 24 O     0.00000   -0.00312    0.76580
 25 Mo    0.00000   -0.00110   -3.10700
 26 Mo    0.00000   -0.00199    2.35999
 27 O     2.47631   -0.00050   -0.41146
 28 O    -2.47631   -0.00050   -0.41146
 29 O    -0.00000    0.00625    2.29833
 30 O     0.00000   -0.01759   -3.01344
 31 Mo   -0.00000    0.25917   -0.09277
 32 Mo    0.00000   -0.01430    0.02257
 33 O     2.61366   -0.03247   -0.25458
 34 O    -2.61366   -0.03247   -0.25458
 35 O    -0.00000    0.03293    2.21870
 36 O     0.00000   -0.04156    0.03567
 37 Mo   -0.00000    0.17566   -0.07366
 38 Mo    0.00000    0.00674   -0.02517
 39 O    -0.00847   -0.00976    0.03358
 40 O     0.00847   -0.00976    0.03358
 41 O     0.00000   -0.04581   -0.02395
 42 O     0.00000   -0.01695   -0.00335
 43 Mo    0.00000   -0.02516    0.09536
 44 Mo    0.00000   -0.04059    0.11344
 45 O    -0.16795   -0.20087    0.09471
 46 O     0.16795   -0.20087    0.09471
 47 O     0.00000   -0.03402   -0.01494
 48 O     0.00000   -0.00191    0.75941
 49 Mo   -0.00000    0.01650   -3.09030
 50 Mo   -0.00000    0.00418    2.34207
 51 O     2.47098    0.00021   -0.41304
 52 O    -2.47098    0.00021   -0.41304
 53 O    -0.00000    0.01824    2.31135
 54 O    -0.00000    0.00630   -3.00972
 55 Mo    0.00000   -0.02928    0.13024
 56 Mo    0.00000   -0.01455   -0.04286
 57 O     2.60217    0.02491   -0.26553
 58 O    -2.60217    0.02491   -0.26553
 59 O     0.00000   -0.07540    2.42846
 60 O     0.00000   -0.00165    0.01993
 61 Mo   -0.00000    0.01058   -0.03525
 62 Mo    0.00000    0.00182   -0.02312
 63 O     0.00151    0.00082    0.00348
 64 O    -0.00151    0.00082    0.00348
 65 O    -0.00000    0.05095   -0.07932
 66 O     0.00000   -0.00773    0.03597
 67 Mo   -0.00000    0.01396    0.02404
 68 Mo   -0.00000    0.08866    0.11680
 69 O    -0.02430   -0.01365    0.03001
 70 O     0.02430   -0.01365    0.03001
 71 O     0.00000   -0.01820   -0.02848
 72 N     0.00000   -0.17045    0.01741
 73 N    -0.00000    0.15933    0.06673
 74 O     0.00000   -0.01215   -0.12285

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.452679   27.519431    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.470411   27.944532    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.106555   24.645072    ( 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  16:44:26  -4.43   +inf  -637.581378    3      1      
iter:   2  16:46:45  -4.01  -3.26  -637.683428    3      1      
iter:   3  16:49:05  -4.34  -2.63  -637.575664    3      1      
iter:   4  16:51:20  -4.81  -3.48  -637.576565    3      1      
iter:   5  16:53:39  -5.38  -4.28  -637.576481    3      1      
iter:   6  16:55:58  -5.53  -4.29  -637.576369    2      1      
iter:   7  16:58:14  -6.01  -4.54  -637.576389    2      1      
iter:   8  17:00:24  -6.25  -4.67  -637.576285    3      1      
iter:   9  17:02:45  -6.51  -4.86  -637.576481    2      1      
iter:  10  17:05:03  -6.86  -4.58  -637.576315    2      1      
iter:  11  17:07:19  -6.96  -4.92  -637.576241    2      1      
iter:  12  17:09:37  -7.33  -4.79  -637.576304    2      1      
iter:  13  17:11:56  -7.49  -5.06  -637.576303    2      1      

Converged after 13 iterations.

Dipole moment: (-59.239800, -42.718736, -0.359961) |e|*Ang

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

Kinetic:       +213.200809
Potential:     -425.261384
External:        +0.000000
XC:            -437.758928
Entropy (-ST):   -1.244701
Local:          +12.865550
--------------------------
Free energy:   -638.198654
Extrapolated:  -637.576303

Fermi level: -5.20339

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.07419    0.04789
  0   319     -5.02080    0.03083
  0   320     -5.01418    0.02911
  0   321     -4.99264    0.02408

  1   318     -5.32033    0.33912
  1   319     -5.29969    0.32166
  1   320     -5.28044    0.30384
  1   321     -5.22013    0.24078


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.77443
  1 Mo    0.00000   -0.02410   -3.07209
  2 Mo    0.00000   -0.00341    2.34941
  3 O     2.47222    0.00105   -0.41039
  4 O    -2.47222    0.00105   -0.41039
  5 O     0.00000   -0.01750    2.31668
  6 O    -0.00000    0.00137   -3.03522
  7 Mo    0.00000   -0.18157   -0.17315
  8 Mo   -0.00000    0.05491   -0.16011
  9 O     2.62263    0.01826   -0.23561
 10 O    -2.62263    0.01826   -0.23561
 11 O     0.00000   -0.03294    2.20313
 12 O    -0.00000    0.00931    0.00664
 13 Mo    0.00000   -0.15562   -0.02999
 14 Mo    0.00000   -0.00248   -0.02172
 15 O    -0.01434    0.01729    0.03746
 16 O     0.01434    0.01729    0.03746
 17 O     0.00000   -0.09751    0.61852
 18 O     0.00000   -0.01732   -0.04200
 19 Mo   -0.00000    0.02883    0.04758
 20 Mo   -0.00000    0.09579   -1.52822
 21 O    -0.10675    0.15697    0.22792
 22 O     0.10675    0.15697    0.22792
 23 O    -0.00000    0.02748   -0.08235
 24 O     0.00000   -0.00311    0.76557
 25 Mo    0.00000   -0.00109   -3.10732
 26 Mo    0.00000   -0.00199    2.35933
 27 O     2.47611   -0.00049   -0.41152
 28 O    -2.47611   -0.00049   -0.41152
 29 O    -0.00000    0.00627    2.29809
 30 O     0.00000   -0.01759   -3.01378
 31 Mo   -0.00000    0.25917   -0.09289
 32 Mo    0.00000   -0.01429    0.02254
 33 O     2.61375   -0.03247   -0.25473
 34 O    -2.61375   -0.03247   -0.25473
 35 O    -0.00000    0.03293    2.21881
 36 O     0.00000   -0.04154    0.03578
 37 Mo   -0.00000    0.17598   -0.07349
 38 Mo    0.00000    0.00673   -0.02514
 39 O    -0.00847   -0.00975    0.03349
 40 O     0.00847   -0.00975    0.03349
 41 O     0.00000   -0.04569   -0.02592
 42 O     0.00000   -0.01686   -0.00349
 43 Mo    0.00000   -0.02543    0.09557
 44 Mo    0.00000   -0.03957    0.05099
 45 O    -0.16715   -0.20187    0.09456
 46 O     0.16715   -0.20187    0.09456
 47 O     0.00000   -0.03455   -0.01291
 48 O     0.00000   -0.00192    0.75918
 49 Mo   -0.00000    0.01650   -3.09061
 50 Mo   -0.00000    0.00418    2.34142
 51 O     2.47077    0.00020   -0.41310
 52 O    -2.47077    0.00020   -0.41310
 53 O    -0.00000    0.01824    2.31106
 54 O    -0.00000    0.00631   -3.01006
 55 Mo    0.00000   -0.02927    0.13015
 56 Mo    0.00000   -0.01454   -0.04295
 57 O     2.60225    0.02491   -0.26566
 58 O    -2.60225    0.02491   -0.26566
 59 O     0.00000   -0.07539    2.42862
 60 O     0.00000   -0.00155    0.02000
 61 Mo   -0.00000    0.01018   -0.03501
 62 Mo    0.00000    0.00180   -0.02308
 63 O     0.00149    0.00081    0.00338
 64 O    -0.00149    0.00081    0.00338
 65 O    -0.00000    0.05097   -0.07918
 66 O     0.00000   -0.00779    0.03590
 67 Mo   -0.00000    0.01466    0.02388
 68 Mo   -0.00000    0.08875    0.11715
 69 O    -0.02321   -0.01246    0.02942
 70 O     0.02321   -0.01246    0.02942
 71 O     0.00000   -0.01823   -0.02685
 72 N     0.00000   -0.26503   -0.03270
 73 N    -0.00000    0.24399    0.11295
 74 O     0.00000   -0.01344   -0.04604

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.451154   27.522229    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.468978   27.946780    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.107203   24.643909    ( 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  17:43:10  -4.36   +inf  -637.579127    3      1      
iter:   2  17:45:29  -3.97  -3.26  -637.710581    3      1      
iter:   3  17:47:49  -4.27  -2.58  -637.576615    3      1      
iter:   4  17:50:07  -4.90  -3.96  -637.576764    3      1      
iter:   5  17:52:26  -5.35  -4.36  -637.576511    3      1      
iter:   6  17:54:46  -5.61  -4.38  -637.576633    2      1      
iter:   7  17:57:04  -6.00  -4.60  -637.576549    2      1      
iter:   8  17:59:24  -6.42  -4.83  -637.576766    2      1      
iter:   9  18:01:41  -6.51  -4.50  -637.576518    2      1      
iter:  10  18:03:58  -6.90  -4.83  -637.576578    2      1      
iter:  11  18:06:17  -7.09  -5.04  -637.576562    2      1      
iter:  12  18:08:27  -7.46  -5.08  -637.576561    2      1      

Converged after 12 iterations.

Dipole moment: (-59.239805, -42.718760, -0.357277) |e|*Ang

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

Kinetic:       +213.329533
Potential:     -425.364310
External:        +0.000000
XC:            -437.782845
Entropy (-ST):   -1.244714
Local:          +12.863418
--------------------------
Free energy:   -638.198918
Extrapolated:  -637.576561

Fermi level: -5.20095

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.07183    0.04792
  0   319     -5.01837    0.03083
  0   320     -5.01171    0.02910
  0   321     -4.99015    0.02407

  1   318     -5.31787    0.33911
  1   319     -5.29727    0.32167
  1   320     -5.27796    0.30379
  1   321     -5.21774    0.24084


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.77406
  1 Mo    0.00000   -0.02409   -3.07208
  2 Mo    0.00000   -0.00341    2.34943
  3 O     2.47242    0.00105   -0.41028
  4 O    -2.47242    0.00105   -0.41028
  5 O     0.00000   -0.01750    2.31698
  6 O    -0.00000    0.00136   -3.03480
  7 Mo    0.00000   -0.18153   -0.17279
  8 Mo   -0.00000    0.05490   -0.15972
  9 O     2.62264    0.01828   -0.23549
 10 O    -2.62264    0.01828   -0.23549
 11 O     0.00000   -0.03293    2.20326
 12 O    -0.00000    0.00924    0.00667
 13 Mo    0.00000   -0.15562   -0.03029
 14 Mo    0.00000   -0.00249   -0.02212
 15 O    -0.01433    0.01726    0.03739
 16 O     0.01433    0.01726    0.03739
 17 O     0.00000   -0.09729    0.61825
 18 O     0.00000   -0.01739   -0.04228
 19 Mo   -0.00000    0.02868    0.04836
 20 Mo   -0.00000    0.09559   -1.52679
 21 O    -0.10663    0.15698    0.22824
 22 O     0.10663    0.15698    0.22824
 23 O    -0.00000    0.02756   -0.08085
 24 O     0.00000   -0.00312    0.76519
 25 Mo    0.00000   -0.00109   -3.10730
 26 Mo    0.00000   -0.00200    2.35935
 27 O     2.47631   -0.00050   -0.41141
 28 O    -2.47631   -0.00050   -0.41141
 29 O    -0.00000    0.00626    2.29840
 30 O     0.00000   -0.01763   -3.01335
 31 Mo   -0.00000    0.25914   -0.09252
 32 Mo    0.00000   -0.01429    0.02297
 33 O     2.61375   -0.03249   -0.25461
 34 O    -2.61375   -0.03249   -0.25461
 35 O    -0.00000    0.03293    2.21904
 36 O     0.00000   -0.04155    0.03585
 37 Mo   -0.00000    0.17621   -0.07364
 38 Mo    0.00000    0.00680   -0.02534
 39 O    -0.00855   -0.00972    0.03338
 40 O     0.00855   -0.00972    0.03338
 41 O     0.00000   -0.04551   -0.02795
 42 O     0.00000   -0.01683   -0.00373
 43 Mo    0.00000   -0.02535    0.09668
 44 Mo    0.00000   -0.03877   -0.00019
 45 O    -0.16666   -0.20286    0.09499
 46 O     0.16666   -0.20286    0.09499
 47 O     0.00000   -0.03506   -0.01089
 48 O     0.00000   -0.00191    0.75881
 49 Mo   -0.00000    0.01648   -3.09059
 50 Mo   -0.00000    0.00419    2.34144
 51 O     2.47098    0.00021   -0.41299
 52 O    -2.47098    0.00021   -0.41299
 53 O    -0.00000    0.01825    2.31137
 54 O    -0.00000    0.00635   -3.00965
 55 Mo    0.00000   -0.02927    0.13053
 56 Mo    0.00000   -0.01453   -0.04255
 57 O     2.60227    0.02491   -0.26554
 58 O    -2.60227    0.02491   -0.26554
 59 O     0.00000   -0.07540    2.42887
 60 O     0.00000   -0.00142    0.02004
 61 Mo   -0.00000    0.00982   -0.03504
 62 Mo    0.00000    0.00173   -0.02332
 63 O     0.00136    0.00083    0.00326
 64 O    -0.00136    0.00083    0.00326
 65 O    -0.00000    0.05095   -0.07955
 66 O     0.00000   -0.00778    0.03566
 67 Mo   -0.00000    0.01501    0.02496
 68 Mo   -0.00000    0.08830    0.11830
 69 O    -0.02214   -0.01122    0.02900
 70 O     0.02214   -0.01122    0.02900
 71 O     0.00000   -0.01821   -0.02539
 72 N     0.00000   -0.29588   -0.02588
 73 N    -0.00000    0.25224    0.13739
 74 O     0.00000   -0.01348    0.02029

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.449425   27.525251    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.467262   27.949387    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.107987   24.643104    ( 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  18:33:19  -4.32   +inf  -637.578257    3      1      
iter:   2  18:35:39  -4.28  -3.41  -637.638276    3      1      
iter:   3  18:37:49  -4.55  -2.76  -637.576595    3      1      
iter:   4  18:40:07  -5.07  -3.80  -637.577029    3      1      
iter:   5  18:42:24  -5.65  -4.54  -637.576978    3      1      
iter:   6  18:44:43  -5.83  -4.50  -637.576915    2      1      
iter:   7  18:47:03  -6.21  -4.82  -637.576917    2      1      
iter:   8  18:49:20  -6.50  -4.98  -637.576870    2      1      
iter:   9  18:51:39  -6.92  -4.92  -637.577119    2      1      
iter:  10  18:53:58  -7.15  -4.56  -637.576920    2      1      
iter:  11  18:56:13  -7.35  -5.10  -637.576881    2      1      
iter:  12  18:58:31  -7.79  -5.01  -637.576918    2      1      

Converged after 12 iterations.

Dipole moment: (-59.239798, -42.718787, -0.356123) |e|*Ang

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

Kinetic:       +213.446899
Potential:     -425.461688
External:        +0.000000
XC:            -437.802590
Entropy (-ST):   -1.244684
Local:          +12.862803
--------------------------
Free energy:   -638.199260
Extrapolated:  -637.576918

Fermi level: -5.19987

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.07071    0.04791
  0   319     -5.01727    0.03083
  0   320     -5.01064    0.02911
  0   321     -4.98903    0.02406

  1   318     -5.31680    0.33912
  1   319     -5.29619    0.32167
  1   320     -5.27690    0.30382
  1   321     -5.21663    0.24080


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.77411
  1 Mo    0.00000   -0.02408   -3.07223
  2 Mo    0.00000   -0.00341    2.34915
  3 O     2.47228    0.00106   -0.41041
  4 O    -2.47228    0.00106   -0.41041
  5 O     0.00000   -0.01751    2.31676
  6 O    -0.00000    0.00136   -3.03507
  7 Mo    0.00000   -0.18155   -0.17285
  8 Mo   -0.00000    0.05489   -0.15974
  9 O     2.62265    0.01828   -0.23548
 10 O    -2.62265    0.01828   -0.23548
 11 O     0.00000   -0.03293    2.20322
 12 O    -0.00000    0.00923    0.00659
 13 Mo    0.00000   -0.15566   -0.03016
 14 Mo    0.00000   -0.00251   -0.02201
 15 O    -0.01429    0.01729    0.03747
 16 O     0.01429    0.01729    0.03747
 17 O     0.00000   -0.09709    0.61828
 18 O     0.00000   -0.01738   -0.04225
 19 Mo   -0.00000    0.02861    0.04791
 20 Mo   -0.00000    0.09546   -1.52677
 21 O    -0.10663    0.15696    0.22821
 22 O     0.10663    0.15696    0.22821
 23 O    -0.00000    0.02758   -0.08059
 24 O     0.00000   -0.00312    0.76523
 25 Mo    0.00000   -0.00109   -3.10746
 26 Mo    0.00000   -0.00201    2.35909
 27 O     2.47617   -0.00051   -0.41154
 28 O    -2.47617   -0.00051   -0.41154
 29 O    -0.00000    0.00625    2.29819
 30 O     0.00000   -0.01759   -3.01361
 31 Mo   -0.00000    0.25914   -0.09257
 32 Mo    0.00000   -0.01428    0.02294
 33 O     2.61376   -0.03249   -0.25460
 34 O    -2.61376   -0.03249   -0.25460
 35 O    -0.00000    0.03292    2.21890
 36 O     0.00000   -0.04155    0.03575
 37 Mo   -0.00000    0.17634   -0.07346
 38 Mo    0.00000    0.00679   -0.02523
 39 O    -0.00854   -0.00975    0.03346
 40 O     0.00854   -0.00975    0.03346
 41 O     0.00000   -0.04527   -0.02896
 42 O     0.00000   -0.01683   -0.00367
 43 Mo    0.00000   -0.02536    0.09632
 44 Mo    0.00000   -0.03745   -0.03926
 45 O    -0.16652   -0.20326    0.09542
 46 O     0.16652   -0.20326    0.09542
 47 O     0.00000   -0.03532   -0.01070
 48 O     0.00000   -0.00191    0.75886
 49 Mo   -0.00000    0.01648   -3.09075
 50 Mo   -0.00000    0.00420    2.34117
 51 O     2.47085    0.00021   -0.41311
 52 O    -2.47085    0.00021   -0.41311
 53 O    -0.00000    0.01825    2.31115
 54 O    -0.00000    0.00632   -3.00990
 55 Mo    0.00000   -0.02925    0.13048
 56 Mo    0.00000   -0.01452   -0.04256
 57 O     2.60228    0.02491   -0.26553
 58 O    -2.60228    0.02491   -0.26553
 59 O     0.00000   -0.07540    2.42873
 60 O     0.00000   -0.00137    0.01993
 61 Mo   -0.00000    0.00955   -0.03478
 62 Mo    0.00000    0.00173   -0.02321
 63 O     0.00142    0.00083    0.00331
 64 O    -0.00142    0.00083    0.00331
 65 O    -0.00000    0.05098   -0.07953
 66 O     0.00000   -0.00776    0.03572
 67 Mo   -0.00000    0.01556    0.02435
 68 Mo   -0.00000    0.08771    0.11802
 69 O    -0.02127   -0.01043    0.02852
 70 O     0.02127   -0.01043    0.02852
 71 O     0.00000   -0.01831   -0.02541
 72 N     0.00000   -0.33149   -0.01519
 73 N    -0.00000    0.27027    0.15112
 74 O     0.00000   -0.01574    0.06934

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.447063   27.528537    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.465308   27.952473    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.109089   24.642451    ( 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  19:23:41  -4.22   +inf  -637.577404    3      1      
iter:   2  19:26:03  -4.36  -3.48  -637.629118    3      1      
iter:   3  19:28:21  -4.62  -2.81  -637.577664    3      1      
iter:   4  19:30:42  -5.30  -4.27  -637.577634    2      1      
iter:   5  19:33:01  -5.64  -4.59  -637.577435    2      1      
iter:   6  19:35:22  -5.90  -4.54  -637.577582    2      1      
iter:   7  19:37:41  -6.19  -4.68  -637.577453    2      1      
iter:   8  19:39:58  -6.72  -4.77  -637.577589    2      1      
iter:   9  19:42:18  -6.93  -4.97  -637.577500    2      1      
iter:  10  19:44:37  -7.29  -4.89  -637.577588    2      1      
iter:  11  19:46:54  -7.58  -4.98  -637.577566    2      1      

Converged after 11 iterations.

Dipole moment: (-59.239812, -42.718915, -0.353684) |e|*Ang

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

Kinetic:       +213.450870
Potential:     -425.465650
External:        +0.000000
XC:            -437.802170
Entropy (-ST):   -1.244655
Local:          +12.861712
--------------------------
Free energy:   -638.199894
Extrapolated:  -637.577566

Fermi level: -5.19769

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06855    0.04791
  0   319     -5.01510    0.03083
  0   320     -5.00836    0.02908
  0   321     -4.98682    0.02406

  1   318     -5.31465    0.33914
  1   319     -5.29405    0.32171
  1   320     -5.27473    0.30382
  1   321     -5.21446    0.24081


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.77370
  1 Mo    0.00000   -0.02409   -3.07231
  2 Mo    0.00000   -0.00341    2.34883
  3 O     2.47233    0.00105   -0.41042
  4 O    -2.47233    0.00105   -0.41042
  5 O     0.00000   -0.01751    2.31690
  6 O    -0.00000    0.00136   -3.03500
  7 Mo    0.00000   -0.18155   -0.17279
  8 Mo   -0.00000    0.05486   -0.15965
  9 O     2.62272    0.01828   -0.23534
 10 O    -2.62272    0.01828   -0.23534
 11 O     0.00000   -0.03292    2.20357
 12 O    -0.00000    0.00918    0.00683
 13 Mo    0.00000   -0.15567   -0.02981
 14 Mo    0.00000   -0.00256   -0.02157
 15 O    -0.01430    0.01728    0.03783
 16 O     0.01430    0.01728    0.03783
 17 O     0.00000   -0.09675    0.61837
 18 O     0.00000   -0.01741   -0.04223
 19 Mo   -0.00000    0.02814    0.04817
 20 Mo   -0.00000    0.09556   -1.52507
 21 O    -0.10669    0.15702    0.22859
 22 O     0.10669    0.15702    0.22859
 23 O    -0.00000    0.02767   -0.07937
 24 O     0.00000   -0.00311    0.76483
 25 Mo    0.00000   -0.00108   -3.10753
 26 Mo    0.00000   -0.00200    2.35877
 27 O     2.47622   -0.00049   -0.41155
 28 O    -2.47622   -0.00049   -0.41155
 29 O    -0.00000    0.00626    2.29832
 30 O     0.00000   -0.01760   -3.01355
 31 Mo   -0.00000    0.25916   -0.09251
 32 Mo    0.00000   -0.01426    0.02306
 33 O     2.61383   -0.03249   -0.25447
 34 O    -2.61383   -0.03249   -0.25447
 35 O    -0.00000    0.03295    2.21919
 36 O     0.00000   -0.04153    0.03595
 37 Mo   -0.00000    0.17636   -0.07302
 38 Mo    0.00000    0.00680   -0.02471
 39 O    -0.00857   -0.00976    0.03380
 40 O     0.00857   -0.00976    0.03380
 41 O     0.00000   -0.04494   -0.02973
 42 O     0.00000   -0.01681   -0.00346
 43 Mo    0.00000   -0.02481    0.09673
 44 Mo    0.00000   -0.03628   -0.06992
 45 O    -0.16683   -0.20359    0.09647
 46 O     0.16683   -0.20359    0.09647
 47 O     0.00000   -0.03539   -0.00935
 48 O     0.00000   -0.00192    0.75846
 49 Mo   -0.00000    0.01647   -3.09083
 50 Mo   -0.00000    0.00417    2.34085
 51 O     2.47088    0.00020   -0.41312
 52 O    -2.47088    0.00020   -0.41312
 53 O    -0.00000    0.01825    2.31130
 54 O    -0.00000    0.00631   -3.00985
 55 Mo    0.00000   -0.02926    0.13049
 56 Mo    0.00000   -0.01451   -0.04244
 57 O     2.60235    0.02491   -0.26540
 58 O    -2.60235    0.02491   -0.26540
 59 O     0.00000   -0.07542    2.42906
 60 O     0.00000   -0.00127    0.02022
 61 Mo   -0.00000    0.00930   -0.03416
 62 Mo    0.00000    0.00177   -0.02277
 63 O     0.00145    0.00087    0.00366
 64 O    -0.00145    0.00087    0.00366
 65 O    -0.00000    0.05100   -0.07964
 66 O     0.00000   -0.00770    0.03589
 67 Mo   -0.00000    0.01570    0.02496
 68 Mo   -0.00000    0.08659    0.11917
 69 O    -0.02046   -0.00953    0.02807
 70 O     0.02046   -0.00953    0.02807
 71 O     0.00000   -0.01858   -0.02443
 72 N     0.00000   -0.30759    0.01601
 73 N    -0.00000    0.23890    0.13624
 74 O     0.00000   -0.01712    0.11018

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.444191   27.531953    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.463201   27.955899    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.110460   24.641706    ( 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  20:13:50  -4.13   +inf  -637.577274    3      1      
iter:   2  20:16:11  -4.77  -3.72  -637.591441    3      1      
iter:   3  20:18:27  -5.05  -3.16  -637.578225    3      1      
iter:   4  20:20:39  -5.74  -3.89  -637.578366    3      1      
iter:   5  20:23:00  -5.90  -4.54  -637.578170    2      1      
iter:   6  20:25:20  -5.99  -4.53  -637.578290    3      1      
iter:   7  20:27:38  -6.51  -4.75  -637.578180    2      1      
iter:   8  20:29:58  -6.63  -4.76  -637.578273    2      1      
iter:   9  20:32:18  -6.96  -5.07  -637.578288    2      1      
iter:  10  20:34:38  -7.49  -5.00  -637.578169    2      1      

Converged after 10 iterations.

Dipole moment: (-59.239813, -42.718986, -0.352058) |e|*Ang

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

Kinetic:       +213.397323
Potential:     -425.422843
External:        +0.000000
XC:            -437.790298
Entropy (-ST):   -1.244889
Local:          +12.860094
--------------------------
Free energy:   -638.200613
Extrapolated:  -637.578169

Fermi level: -5.19576

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06718    0.04812
  0   319     -5.01325    0.03085
  0   320     -5.00621    0.02903
  0   321     -4.98468    0.02401

  1   318     -5.31258    0.33903
  1   319     -5.29248    0.32202
  1   320     -5.27233    0.30337
  1   321     -5.21300    0.24132


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.77300
  1 Mo    0.00000   -0.02409   -3.07198
  2 Mo    0.00000   -0.00340    2.34919
  3 O     2.47356    0.00106   -0.41029
  4 O    -2.47356    0.00106   -0.41029
  5 O     0.00000   -0.01755    2.31768
  6 O    -0.00000    0.00137   -3.03414
  7 Mo    0.00000   -0.18149   -0.17176
  8 Mo   -0.00000    0.05486   -0.15867
  9 O     2.62297    0.01827   -0.23500
 10 O    -2.62297    0.01827   -0.23500
 11 O     0.00000   -0.03298    2.20350
 12 O    -0.00000    0.00924    0.00664
 13 Mo    0.00000   -0.15570   -0.02922
 14 Mo    0.00000   -0.00261   -0.02090
 15 O    -0.01457    0.01724    0.03793
 16 O     0.01457    0.01724    0.03793
 17 O     0.00000   -0.09620    0.61858
 18 O     0.00000   -0.01739   -0.04195
 19 Mo   -0.00000    0.02849    0.04928
 20 Mo   -0.00000    0.09452   -1.52234
 21 O    -0.10714    0.15664    0.22924
 22 O     0.10714    0.15664    0.22924
 23 O    -0.00000    0.02763   -0.07900
 24 O     0.00000   -0.00311    0.76413
 25 Mo    0.00000   -0.00108   -3.10723
 26 Mo    0.00000   -0.00198    2.35913
 27 O     2.47744   -0.00049   -0.41142
 28 O    -2.47744   -0.00049   -0.41142
 29 O    -0.00000    0.00627    2.29900
 30 O     0.00000   -0.01768   -3.01264
 31 Mo   -0.00000    0.25913   -0.09137
 32 Mo    0.00000   -0.01425    0.02396
 33 O     2.61410   -0.03249   -0.25414
 34 O    -2.61410   -0.03249   -0.25414
 35 O    -0.00000    0.03292    2.21907
 36 O     0.00000   -0.04149    0.03549
 37 Mo   -0.00000    0.17669   -0.07239
 38 Mo    0.00000    0.00683   -0.02333
 39 O    -0.00886   -0.00988    0.03367
 40 O     0.00886   -0.00988    0.03367
 41 O     0.00000   -0.04452   -0.03126
 42 O     0.00000   -0.01672   -0.00417
 43 Mo    0.00000   -0.02543    0.09736
 44 Mo    0.00000   -0.03449   -0.10661
 45 O    -0.16703   -0.20373    0.09721
 46 O     0.16703   -0.20373    0.09721
 47 O     0.00000   -0.03461   -0.00837
 48 O     0.00000   -0.00192    0.75775
 49 Mo   -0.00000    0.01647   -3.09052
 50 Mo   -0.00000    0.00416    2.34116
 51 O     2.47210    0.00020   -0.41299
 52 O    -2.47210    0.00020   -0.41299
 53 O    -0.00000    0.01828    2.31209
 54 O    -0.00000    0.00636   -3.00895
 55 Mo    0.00000   -0.02928    0.13153
 56 Mo    0.00000   -0.01450   -0.04157
 57 O     2.60265    0.02492   -0.26507
 58 O    -2.60265    0.02492   -0.26507
 59 O     0.00000   -0.07540    2.42893
 60 O     0.00000   -0.00128    0.01997
 61 Mo   -0.00000    0.00866   -0.03323
 62 Mo    0.00000    0.00187   -0.02202
 63 O     0.00112    0.00106    0.00340
 64 O    -0.00112    0.00106    0.00340
 65 O    -0.00000    0.05082   -0.07935
 66 O     0.00000   -0.00773    0.03565
 67 Mo   -0.00000    0.01671    0.02637
 68 Mo   -0.00000    0.08616    0.11932
 69 O    -0.01915   -0.00838    0.02710
 70 O     0.01915   -0.00838    0.02710
 71 O     0.00000   -0.01955   -0.02403
 72 N     0.00000   -0.22003    0.04910
 73 N    -0.00000    0.16669    0.08325
 74 O     0.00000   -0.01928    0.15451

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.441454   27.535275    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.461031   27.959141    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.111837   24.641065    ( 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  21:10:10  -3.90   +inf  -637.675869    3      1      
iter:   2  21:12:26  -2.78  -2.65  -639.556538    3      1      
iter:   3  21:14:44  -3.15  -1.94  -637.588556    4      1      
iter:   4  21:17:02  -3.66  -3.21  -637.580273    3      1      
iter:   5  21:19:20  -4.30  -3.78  -637.579496    2      1      
iter:   6  21:21:36  -4.65  -4.09  -637.579208    2      1      
iter:   7  21:23:55  -4.96  -4.27  -637.578845    2      1      
iter:   8  21:26:03  -5.24  -4.54  -637.578984    2      1      
iter:   9  21:28:22  -5.60  -4.47  -637.578677    2      1      
iter:  10  21:30:41  -5.89  -4.65  -637.578774    2      1      
iter:  11  21:33:01  -6.07  -4.78  -637.578870    2      1      
iter:  12  21:35:19  -6.48  -4.58  -637.578778    2      1      
iter:  13  21:37:38  -6.68  -4.92  -637.578743    2      1      
iter:  14  21:39:57  -6.94  -4.96  -637.578782    2      1      
iter:  15  21:42:16  -7.18  -5.15  -637.578722    2      1      
iter:  16  21:44:35  -7.39  -5.08  -637.578768    2      1      
iter:  17  21:46:52  -7.77  -5.29  -637.578740    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239808, -42.719097, -0.351852) |e|*Ang

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

Kinetic:       +213.395388
Potential:     -425.424529
External:        +0.000000
XC:            -437.786960
Entropy (-ST):   -1.244730
Local:          +12.859725
--------------------------
Free energy:   -638.201105
Extrapolated:  -637.578740

Fermi level: -5.19581

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06684    0.04798
  0   319     -5.01322    0.03083
  0   320     -5.00650    0.02909
  0   321     -4.98486    0.02404

  1   318     -5.31271    0.33910
  1   319     -5.29228    0.32180
  1   320     -5.27270    0.30368
  1   321     -5.21273    0.24098


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.77350
  1 Mo    0.00000   -0.02406   -3.07235
  2 Mo    0.00000   -0.00339    2.34873
  3 O     2.47263    0.00106   -0.41050
  4 O    -2.47263    0.00106   -0.41050
  5 O     0.00000   -0.01752    2.31726
  6 O    -0.00000    0.00138   -3.03520
  7 Mo    0.00000   -0.18150   -0.17253
  8 Mo   -0.00000    0.05484   -0.15914
  9 O     2.62275    0.01828   -0.23540
 10 O    -2.62275    0.01828   -0.23540
 11 O     0.00000   -0.03295    2.20325
 12 O    -0.00000    0.00937    0.00676
 13 Mo    0.00000   -0.15578   -0.02955
 14 Mo    0.00000   -0.00257   -0.02111
 15 O    -0.01446    0.01735    0.03795
 16 O     0.01446    0.01735    0.03795
 17 O     0.00000   -0.09601    0.61835
 18 O     0.00000   -0.01725   -0.04149
 19 Mo   -0.00000    0.02868    0.04769
 20 Mo   -0.00000    0.09420   -1.52488
 21 O    -0.10683    0.15677    0.22850
 22 O     0.10683    0.15677    0.22850
 23 O    -0.00000    0.02760   -0.07924
 24 O     0.00000   -0.00312    0.76463
 25 Mo    0.00000   -0.00110   -3.10761
 26 Mo    0.00000   -0.00201    2.35866
 27 O     2.47650   -0.00049   -0.41163
 28 O    -2.47650   -0.00049   -0.41163
 29 O    -0.00000    0.00625    2.29849
 30 O     0.00000   -0.01763   -3.01370
 31 Mo   -0.00000    0.25912   -0.09215
 32 Mo    0.00000   -0.01424    0.02329
 33 O     2.61386   -0.03249   -0.25449
 34 O    -2.61386   -0.03249   -0.25449
 35 O    -0.00000    0.03292    2.21888
 36 O     0.00000   -0.04153    0.03553
 37 Mo   -0.00000    0.17663   -0.07282
 38 Mo    0.00000    0.00688   -0.02406
 39 O    -0.00877   -0.00988    0.03380
 40 O     0.00877   -0.00988    0.03380
 41 O     0.00000   -0.04421   -0.03157
 42 O     0.00000   -0.01655   -0.00322
 43 Mo    0.00000   -0.02545    0.09617
 44 Mo    0.00000   -0.03070   -0.13862
 45 O    -0.16700   -0.20379    0.09711
 46 O     0.16700   -0.20379    0.09711
 47 O     0.00000   -0.03572   -0.00913
 48 O     0.00000   -0.00191    0.75826
 49 Mo   -0.00000    0.01647   -3.09092
 50 Mo   -0.00000    0.00418    2.34072
 51 O     2.47118    0.00020   -0.41320
 52 O    -2.47118    0.00020   -0.41320
 53 O    -0.00000    0.01827    2.31166
 54 O    -0.00000    0.00630   -3.00998
 55 Mo    0.00000   -0.02927    0.13076
 56 Mo    0.00000   -0.01449   -0.04197
 57 O     2.60241    0.02491   -0.26545
 58 O    -2.60241    0.02491   -0.26545
 59 O     0.00000   -0.07538    2.42866
 60 O     0.00000   -0.00124    0.01998
 61 Mo   -0.00000    0.00843   -0.03354
 62 Mo    0.00000    0.00174   -0.02268
 63 O     0.00139    0.00095    0.00358
 64 O    -0.00139    0.00095    0.00358
 65 O    -0.00000    0.05107   -0.07979
 66 O     0.00000   -0.00785    0.03618
 67 Mo   -0.00000    0.01694    0.02454
 68 Mo   -0.00000    0.08507    0.11786
 69 O    -0.01817   -0.00752    0.02592
 70 O     0.01817   -0.00752    0.02592
 71 O     0.00000   -0.01903   -0.02460
 72 N     0.00000   -0.14524    0.06669
 73 N    -0.00000    0.12182    0.04674
 74 O     0.00000   -0.02569    0.18971

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.438737   27.538504    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.458926   27.962385    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.113200   24.640388    ( 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  22:06:36  -4.14   +inf  -637.588371    3      1      
iter:   2  22:08:55  -3.90  -3.22  -637.694459    3      1      
iter:   3  22:11:14  -4.23  -2.54  -637.580226    3      1      
iter:   4  22:13:32  -4.76  -3.75  -637.579370    3      1      
iter:   5  22:15:52  -5.31  -4.39  -637.579156    2      1      
iter:   6  22:18:11  -5.59  -4.62  -637.578992    2      1      
iter:   7  22:20:26  -5.89  -4.68  -637.579028    2      1      
iter:   8  22:22:38  -6.22  -4.77  -637.579092    2      1      
iter:   9  22:24:50  -6.68  -5.01  -637.578978    2      1      
iter:  10  22:27:09  -6.80  -4.60  -637.579159    2      1      
iter:  11  22:29:28  -7.06  -4.93  -637.579086    2      1      
iter:  12  22:31:47  -7.47  -5.03  -637.579095    2      1      

Converged after 12 iterations.

Dipole moment: (-59.239797, -42.719171, -0.350041) |e|*Ang

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

Kinetic:       +213.373233
Potential:     -425.407876
External:        +0.000000
XC:            -437.779772
Entropy (-ST):   -1.244666
Local:          +12.857653
--------------------------
Free energy:   -638.201428
Extrapolated:  -637.579095

Fermi level: -5.19408

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06496    0.04792
  0   319     -5.01148    0.03082
  0   320     -5.00484    0.02911
  0   321     -4.98316    0.02405

  1   318     -5.31101    0.33912
  1   319     -5.29046    0.32173
  1   320     -5.27107    0.30377
  1   321     -5.21088    0.24085


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.77376
  1 Mo    0.00000   -0.02406   -3.07231
  2 Mo    0.00000   -0.00340    2.34855
  3 O     2.47231    0.00106   -0.41073
  4 O    -2.47231    0.00106   -0.41073
  5 O     0.00000   -0.01752    2.31692
  6 O    -0.00000    0.00138   -3.03519
  7 Mo    0.00000   -0.18154   -0.17317
  8 Mo   -0.00000    0.05484   -0.15994
  9 O     2.62264    0.01829   -0.23576
 10 O    -2.62264    0.01829   -0.23576
 11 O     0.00000   -0.03293    2.20299
 12 O    -0.00000    0.00932    0.00629
 13 Mo    0.00000   -0.15585   -0.03039
 14 Mo    0.00000   -0.00260   -0.02223
 15 O    -0.01426    0.01734    0.03742
 16 O     0.01426    0.01734    0.03742
 17 O     0.00000   -0.09571    0.61798
 18 O     0.00000   -0.01733   -0.04167
 19 Mo   -0.00000    0.02801    0.04755
 20 Mo   -0.00000    0.09396   -1.52442
 21 O    -0.10669    0.15690    0.22871
 22 O     0.10669    0.15690    0.22871
 23 O    -0.00000    0.02768   -0.07770
 24 O     0.00000   -0.00312    0.76489
 25 Mo    0.00000   -0.00110   -3.10755
 26 Mo    0.00000   -0.00200    2.35847
 27 O     2.47620   -0.00049   -0.41186
 28 O    -2.47620   -0.00049   -0.41186
 29 O    -0.00000    0.00625    2.29814
 30 O     0.00000   -0.01760   -3.01365
 31 Mo   -0.00000    0.25917   -0.09281
 32 Mo    0.00000   -0.01422    0.02253
 33 O     2.61374   -0.03248   -0.25487
 34 O    -2.61374   -0.03248   -0.25487
 35 O    -0.00000    0.03298    2.21854
 36 O     0.00000   -0.04152    0.03500
 37 Mo   -0.00000    0.17652   -0.07371
 38 Mo    0.00000    0.00695   -0.02539
 39 O    -0.00861   -0.00984    0.03336
 40 O     0.00861   -0.00984    0.03336
 41 O     0.00000   -0.04379   -0.03274
 42 O     0.00000   -0.01673   -0.00317
 43 Mo    0.00000   -0.02483    0.09615
 44 Mo    0.00000   -0.03009   -0.16800
 45 O    -0.16699   -0.20424    0.09810
 46 O     0.16699   -0.20424    0.09810
 47 O     0.00000   -0.03639   -0.00766
 48 O     0.00000   -0.00191    0.75854
 49 Mo   -0.00000    0.01647   -3.09086
 50 Mo   -0.00000    0.00417    2.34054
 51 O     2.47087    0.00020   -0.41344
 52 O    -2.47087    0.00020   -0.41344
 53 O    -0.00000    0.01827    2.31132
 54 O    -0.00000    0.00626   -3.00995
 55 Mo    0.00000   -0.02927    0.13019
 56 Mo    0.00000   -0.01451   -0.04274
 57 O     2.60229    0.02491   -0.26583
 58 O    -2.60229    0.02491   -0.26583
 59 O     0.00000   -0.07544    2.42827
 60 O     0.00000   -0.00116    0.01945
 61 Mo   -0.00000    0.00827   -0.03421
 62 Mo    0.00000    0.00165   -0.02381
 63 O     0.00153    0.00092    0.00307
 64 O    -0.00153    0.00092    0.00307
 65 O    -0.00000    0.05119   -0.08028
 66 O     0.00000   -0.00758    0.03606
 67 Mo   -0.00000    0.01721    0.02439
 68 Mo   -0.00000    0.08413    0.11826
 69 O    -0.01700   -0.00646    0.02473
 70 O     0.01700   -0.00646    0.02473
 71 O     0.00000   -0.01878   -0.02337
 72 N     0.00000   -0.05073    0.09453
 73 N    -0.00000    0.06881    0.03671
 74 O     0.00000   -0.02137    0.22757

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.435878   27.541840    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.456779   27.966069    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.114783   24.639727    ( 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  23:04:57  -4.10   +inf  -637.579705    3      1      
iter:   2  23:07:16  -4.84  -3.84  -637.580723    3      1      
iter:   3  23:09:36  -5.19  -3.33  -637.581119    3      1      
iter:   4  23:11:54  -5.70  -3.76  -637.579479    3      1      
iter:   5  23:14:12  -6.05  -4.52  -637.579319    2      1      
iter:   6  23:16:31  -5.93  -4.57  -637.579371    3      1      
iter:   7  23:18:46  -6.37  -4.71  -637.579243    2      1      
iter:   8  23:21:05  -6.52  -4.62  -637.579387    2      1      
iter:   9  23:23:24  -6.88  -4.92  -637.579284    2      1      
iter:  10  23:25:33  -7.26  -4.70  -637.579371    2      1      
iter:  11  23:27:49  -7.61  -4.93  -637.579343    2      1      

Converged after 11 iterations.

Dipole moment: (-59.239793, -42.719283, -0.348560) |e|*Ang

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

Kinetic:       +213.310149
Potential:     -425.358933
External:        +0.000000
XC:            -437.764584
Entropy (-ST):   -1.244686
Local:          +12.856369
--------------------------
Free energy:   -638.201687
Extrapolated:  -637.579343

Fermi level: -5.19280

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06375    0.04795
  0   319     -5.01018    0.03082
  0   320     -5.00370    0.02914
  0   321     -4.98186    0.02404

  1   318     -5.30971    0.33910
  1   319     -5.28921    0.32175
  1   320     -5.26974    0.30373
  1   321     -5.20964    0.24089


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.77342
  1 Mo    0.00000   -0.02406   -3.07234
  2 Mo    0.00000   -0.00340    2.34867
  3 O     2.47251    0.00106   -0.41051
  4 O    -2.47251    0.00106   -0.41051
  5 O     0.00000   -0.01752    2.31703
  6 O    -0.00000    0.00137   -3.03494
  7 Mo    0.00000   -0.18153   -0.17273
  8 Mo   -0.00000    0.05482   -0.15951
  9 O     2.62272    0.01830   -0.23542
 10 O    -2.62272    0.01830   -0.23542
 11 O     0.00000   -0.03290    2.20320
 12 O    -0.00000    0.00927    0.00639
 13 Mo    0.00000   -0.15593   -0.03010
 14 Mo    0.00000   -0.00263   -0.02187
 15 O    -0.01427    0.01732    0.03757
 16 O     0.01427    0.01732    0.03757
 17 O     0.00000   -0.09552    0.61820
 18 O     0.00000   -0.01745   -0.04196
 19 Mo   -0.00000    0.02814    0.04791
 20 Mo   -0.00000    0.09292   -1.52379
 21 O    -0.10660    0.15677    0.22886
 22 O     0.10660    0.15677    0.22886
 23 O    -0.00000    0.02751   -0.07731
 24 O     0.00000   -0.00311    0.76454
 25 Mo    0.00000   -0.00109   -3.10756
 26 Mo    0.00000   -0.00199    2.35861
 27 O     2.47640   -0.00050   -0.41164
 28 O    -2.47640   -0.00050   -0.41164
 29 O    -0.00000    0.00625    2.29836
 30 O     0.00000   -0.01760   -3.01342
 31 Mo   -0.00000    0.25916   -0.09235
 32 Mo    0.00000   -0.01420    0.02315
 33 O     2.61382   -0.03249   -0.25454
 34 O    -2.61382   -0.03249   -0.25454
 35 O    -0.00000    0.03296    2.21880
 36 O     0.00000   -0.04147    0.03538
 37 Mo   -0.00000    0.17648   -0.07362
 38 Mo    0.00000    0.00688   -0.02489
 39 O    -0.00872   -0.00982    0.03342
 40 O     0.00872   -0.00982    0.03342
 41 O     0.00000   -0.04331   -0.03380
 42 O     0.00000   -0.01671   -0.00350
 43 Mo    0.00000   -0.02543    0.09628
 44 Mo    0.00000   -0.02784   -0.20066
 45 O    -0.16703   -0.20443    0.09880
 46 O     0.16703   -0.20443    0.09880
 47 O     0.00000   -0.03641   -0.00709
 48 O     0.00000   -0.00191    0.75820
 49 Mo   -0.00000    0.01645   -3.09089
 50 Mo   -0.00000    0.00417    2.34067
 51 O     2.47106    0.00021   -0.41322
 52 O    -2.47106    0.00021   -0.41322
 53 O    -0.00000    0.01826    2.31140
 54 O    -0.00000    0.00628   -3.00974
 55 Mo    0.00000   -0.02927    0.13060
 56 Mo    0.00000   -0.01451   -0.04227
 57 O     2.60239    0.02491   -0.26548
 58 O    -2.60239    0.02491   -0.26548
 59 O     0.00000   -0.07545    2.42862
 60 O     0.00000   -0.00108    0.01969
 61 Mo   -0.00000    0.00800   -0.03380
 62 Mo    0.00000    0.00175   -0.02318
 63 O     0.00149    0.00095    0.00315
 64 O    -0.00149    0.00095    0.00315
 65 O    -0.00000    0.05149   -0.08026
 66 O     0.00000   -0.00760    0.03606
 67 Mo   -0.00000    0.01830    0.02448
 68 Mo   -0.00000    0.08362    0.11824
 69 O    -0.01543   -0.00528    0.02354
 70 O     0.01543   -0.00528    0.02354
 71 O     0.00000   -0.01921   -0.02327
 72 N    -0.00000    0.06560    0.13873
 73 N     0.00000   -0.04132    0.01903
 74 O     0.00000   -0.02286    0.26472

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.432806   27.545168    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.454548   27.970017    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.116389   24.639121    ( 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  23:57:01  -4.05   +inf  -637.582677    3      1      
iter:   2  23:59:22  -4.39  -3.49  -637.603773    3      1      
iter:   3  00:01:40  -4.68  -2.85  -637.581058    3      1      
iter:   4  00:04:02  -5.13  -3.74  -637.579913    3      1      
iter:   5  00:06:20  -5.69  -4.41  -637.579705    2      1      
iter:   6  00:08:39  -5.78  -4.52  -637.579799    3      1      
iter:   7  00:10:59  -5.88  -4.55  -637.579574    2      1      
iter:   8  00:13:19  -6.31  -4.54  -637.579760    2      1      
iter:   9  00:15:31  -6.89  -4.84  -637.579622    2      1      
iter:  10  00:17:51  -7.08  -4.62  -637.579710    2      1      
iter:  11  00:20:13  -7.36  -4.94  -637.579726    2      1      
iter:  12  00:22:32  -7.39  -5.04  -637.579711    2      1      
iter:  13  00:24:53  -7.67  -5.06  -637.579732    2      1      

Converged after 13 iterations.

Dipole moment: (-59.239780, -42.719425, -0.347132) |e|*Ang

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

Kinetic:       +213.216511
Potential:     -425.286516
External:        +0.000000
XC:            -437.742515
Entropy (-ST):   -1.244609
Local:          +12.855093
--------------------------
Free energy:   -638.202037
Extrapolated:  -637.579732

Fermi level: -5.19156

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06234    0.04789
  0   319     -5.00890    0.03081
  0   320     -5.00253    0.02916
  0   321     -4.98066    0.02405

  1   318     -5.30851    0.33914
  1   319     -5.28789    0.32169
  1   320     -5.26863    0.30386
  1   321     -5.20825    0.24073


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.77361
  1 Mo    0.00000   -0.02405   -3.07254
  2 Mo    0.00000   -0.00341    2.34839
  3 O     2.47211    0.00106   -0.41062
  4 O    -2.47211    0.00106   -0.41062
  5 O     0.00000   -0.01752    2.31674
  6 O    -0.00000    0.00136   -3.03527
  7 Mo    0.00000   -0.18156   -0.17304
  8 Mo   -0.00000    0.05481   -0.15985
  9 O     2.62270    0.01830   -0.23561
 10 O    -2.62270    0.01830   -0.23561
 11 O     0.00000   -0.03290    2.20316
 12 O    -0.00000    0.00934    0.00634
 13 Mo    0.00000   -0.15601   -0.02997
 14 Mo    0.00000   -0.00261   -0.02183
 15 O    -0.01421    0.01734    0.03765
 16 O     0.01421    0.01734    0.03765
 17 O     0.00000   -0.09521    0.61843
 18 O     0.00000   -0.01727   -0.04172
 19 Mo   -0.00000    0.02825    0.04681
 20 Mo   -0.00000    0.09246   -1.52530
 21 O    -0.10665    0.15680    0.22834
 22 O     0.10665    0.15680    0.22834
 23 O    -0.00000    0.02755   -0.07735
 24 O     0.00000   -0.00310    0.76473
 25 Mo    0.00000   -0.00109   -3.10776
 26 Mo    0.00000   -0.00200    2.35832
 27 O     2.47601   -0.00050   -0.41176
 28 O    -2.47601   -0.00050   -0.41176
 29 O    -0.00000    0.00626    2.29804
 30 O     0.00000   -0.01757   -3.01377
 31 Mo   -0.00000    0.25916   -0.09264
 32 Mo    0.00000   -0.01418    0.02281
 33 O     2.61379   -0.03249   -0.25472
 34 O    -2.61379   -0.03249   -0.25472
 35 O    -0.00000    0.03297    2.21881
 36 O     0.00000   -0.04149    0.03529
 37 Mo   -0.00000    0.17642   -0.07361
 38 Mo    0.00000    0.00684   -0.02509
 39 O    -0.00862   -0.00981    0.03359
 40 O     0.00862   -0.00981    0.03359
 41 O     0.00000   -0.04292   -0.03432
 42 O     0.00000   -0.01678   -0.00313
 43 Mo    0.00000   -0.02530    0.09528
 44 Mo    0.00000   -0.02463   -0.22905
 45 O    -0.16710   -0.20442    0.09913
 46 O     0.16710   -0.20442    0.09913
 47 O     0.00000   -0.03709   -0.00734
 48 O     0.00000   -0.00191    0.75841
 49 Mo   -0.00000    0.01644   -3.09109
 50 Mo   -0.00000    0.00417    2.34041
 51 O     2.47066    0.00021   -0.41333
 52 O    -2.47066    0.00021   -0.41333
 53 O    -0.00000    0.01825    2.31110
 54 O    -0.00000    0.00626   -3.01005
 55 Mo    0.00000   -0.02924    0.13030
 56 Mo    0.00000   -0.01452   -0.04259
 57 O     2.60236    0.02492   -0.26567
 58 O    -2.60236    0.02492   -0.26567
 59 O     0.00000   -0.07544    2.42862
 60 O     0.00000   -0.00103    0.01953
 61 Mo   -0.00000    0.00773   -0.03357
 62 Mo    0.00000    0.00174   -0.02341
 63 O     0.00162    0.00093    0.00332
 64 O    -0.00162    0.00093    0.00332
 65 O    -0.00000    0.05168   -0.08007
 66 O     0.00000   -0.00756    0.03616
 67 Mo   -0.00000    0.01851    0.02327
 68 Mo   -0.00000    0.08229    0.11708
 69 O    -0.01445   -0.00437    0.02230
 70 O     0.01445   -0.00437    0.02230
 71 O     0.00000   -0.01906   -0.02346
 72 N    -0.00000    0.17381    0.23109
 73 N     0.00000   -0.19721    0.00091
 74 O     0.00000   -0.02084    0.29296

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.429642   27.548521    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.452203   27.974009    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.117996   24.638521    ( 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  00:48:36  -4.05   +inf  -637.579239    3      1      
iter:   2  00:50:56  -4.28  -3.39  -637.635645    3      1      
iter:   3  00:53:16  -4.55  -2.80  -637.580663    3      1      
iter:   4  00:55:26  -5.27  -3.65  -637.580380    3      1      
iter:   5  00:57:43  -5.64  -4.42  -637.580111    2      1      
iter:   6  01:00:02  -5.79  -4.44  -637.580285    3      1      
iter:   7  01:02:21  -5.85  -4.49  -637.580032    2      1      
iter:   8  01:04:41  -6.34  -4.59  -637.580168    2      1      
iter:   9  01:07:00  -6.88  -4.96  -637.580258    2      1      
iter:  10  01:09:20  -7.15  -4.73  -637.580070    2      1      
iter:  11  01:11:39  -7.33  -4.60  -637.580193    2      1      
iter:  12  01:13:55  -7.36  -5.11  -637.580162    2      1      
iter:  13  01:16:15  -7.80  -5.12  -637.580210    2      1      

Converged after 13 iterations.

Dipole moment: (-59.239775, -42.719536, -0.346589) |e|*Ang

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

Kinetic:       +213.126069
Potential:     -425.217118
External:        +0.000000
XC:            -437.720677
Entropy (-ST):   -1.244606
Local:          +12.853819
--------------------------
Free energy:   -638.202513
Extrapolated:  -637.580210

Fermi level: -5.19102

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06184    0.04790
  0   319     -5.00835    0.03081
  0   320     -5.00197    0.02915
  0   321     -4.98009    0.02404

  1   318     -5.30797    0.33914
  1   319     -5.28740    0.32173
  1   320     -5.26805    0.30382
  1   321     -5.20775    0.24077


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.77359
  1 Mo    0.00000   -0.02404   -3.07252
  2 Mo    0.00000   -0.00341    2.34875
  3 O     2.47219    0.00107   -0.41054
  4 O    -2.47219    0.00107   -0.41054
  5 O     0.00000   -0.01752    2.31658
  6 O    -0.00000    0.00136   -3.03548
  7 Mo    0.00000   -0.18154   -0.17349
  8 Mo   -0.00000    0.05480   -0.16010
  9 O     2.62280    0.01829   -0.23572
 10 O    -2.62280    0.01829   -0.23572
 11 O     0.00000   -0.03289    2.20326
 12 O    -0.00000    0.00929    0.00636
 13 Mo    0.00000   -0.15601   -0.02972
 14 Mo    0.00000   -0.00262   -0.02143
 15 O    -0.01421    0.01733    0.03780
 16 O     0.01421    0.01733    0.03780
 17 O     0.00000   -0.09485    0.61860
 18 O     0.00000   -0.01724   -0.04173
 19 Mo   -0.00000    0.02830    0.04659
 20 Mo   -0.00000    0.09198   -1.52528
 21 O    -0.10685    0.15673    0.22825
 22 O     0.10685    0.15673    0.22825
 23 O    -0.00000    0.02757   -0.07758
 24 O     0.00000   -0.00310    0.76471
 25 Mo    0.00000   -0.00110   -3.10773
 26 Mo    0.00000   -0.00200    2.35868
 27 O     2.47609   -0.00050   -0.41168
 28 O    -2.47609   -0.00050   -0.41168
 29 O    -0.00000    0.00627    2.29795
 30 O     0.00000   -0.01758   -3.01399
 31 Mo   -0.00000    0.25915   -0.09311
 32 Mo    0.00000   -0.01417    0.02265
 33 O     2.61388   -0.03248   -0.25486
 34 O    -2.61388   -0.03248   -0.25486
 35 O    -0.00000    0.03297    2.21892
 36 O     0.00000   -0.04148    0.03535
 37 Mo   -0.00000    0.17642   -0.07335
 38 Mo    0.00000    0.00680   -0.02448
 39 O    -0.00864   -0.00982    0.03373
 40 O     0.00864   -0.00982    0.03373
 41 O     0.00000   -0.04250   -0.03515
 42 O     0.00000   -0.01679   -0.00333
 43 Mo    0.00000   -0.02538    0.09495
 44 Mo    0.00000   -0.02200   -0.25807
 45 O    -0.16738   -0.20442    0.09968
 46 O     0.16738   -0.20442    0.09968
 47 O     0.00000   -0.03727   -0.00747
 48 O     0.00000   -0.00192    0.75839
 49 Mo   -0.00000    0.01644   -3.09107
 50 Mo   -0.00000    0.00417    2.34077
 51 O     2.47075    0.00020   -0.41325
 52 O    -2.47075    0.00020   -0.41325
 53 O    -0.00000    0.01825    2.31095
 54 O    -0.00000    0.00627   -3.01028
 55 Mo    0.00000   -0.02924    0.12980
 56 Mo    0.00000   -0.01452   -0.04283
 57 O     2.60245    0.02492   -0.26580
 58 O    -2.60245    0.02492   -0.26580
 59 O     0.00000   -0.07544    2.42877
 60 O     0.00000   -0.00090    0.01952
 61 Mo   -0.00000    0.00736   -0.03303
 62 Mo    0.00000    0.00180   -0.02287
 63 O     0.00155    0.00097    0.00343
 64 O    -0.00155    0.00097    0.00343
 65 O    -0.00000    0.05182   -0.07996
 66 O     0.00000   -0.00755    0.03597
 67 Mo   -0.00000    0.01895    0.02308
 68 Mo   -0.00000    0.08111    0.11645
 69 O    -0.01335   -0.00333    0.02110
 70 O     0.01335   -0.00333    0.02110
 71 O     0.00000   -0.01925   -0.02375
 72 N    -0.00000    0.29013    0.31383
 73 N     0.00000   -0.36243   -0.05896
 74 O     0.00000   -0.02005    0.32126

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.425803   27.552078    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.449649   27.977985    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.119886   24.637965    ( 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  01:42:47  -3.96   +inf  -637.580363    3      1      
iter:   2  01:45:07  -4.55  -3.43  -637.587029    3      1      
iter:   3  01:47:28  -4.98  -3.29  -637.580048    3      1      
iter:   4  01:49:47  -5.57  -3.82  -637.580934    2      1      
iter:   5  01:52:07  -6.01  -4.18  -637.580426    2      1      
iter:   6  01:54:26  -5.80  -4.37  -637.580530    3      1      
iter:   7  01:56:42  -5.83  -4.53  -637.580291    2      1      
iter:   8  01:58:55  -6.30  -4.46  -637.580426    2      1      
iter:   9  02:01:15  -6.62  -4.77  -637.580441    2      1      
iter:  10  02:03:36  -7.28  -4.89  -637.580358    2      1      
iter:  11  02:05:55  -7.38  -4.68  -637.580475    2      1      
iter:  12  02:08:14  -7.28  -4.93  -637.580434    2      1      
iter:  13  02:10:34  -7.59  -5.11  -637.580458    2      1      

Converged after 13 iterations.

Dipole moment: (-59.239775, -42.719679, -0.345237) |e|*Ang

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

Kinetic:       +212.962477
Potential:     -425.087366
External:        +0.000000
XC:            -437.685885
Entropy (-ST):   -1.244612
Local:          +12.852622
--------------------------
Free energy:   -638.202764
Extrapolated:  -637.580458

Fermi level: -5.18978

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06059    0.04790
  0   319     -5.00710    0.03081
  0   320     -5.00082    0.02918
  0   321     -4.97888    0.02405

  1   318     -5.30672    0.33913
  1   319     -5.28614    0.32171
  1   320     -5.26682    0.30383
  1   321     -5.20648    0.24074


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.77356
  1 Mo    0.00000   -0.02403   -3.07253
  2 Mo    0.00000   -0.00341    2.34850
  3 O     2.47214    0.00106   -0.41049
  4 O    -2.47214    0.00106   -0.41049
  5 O     0.00000   -0.01752    2.31667
  6 O    -0.00000    0.00136   -3.03538
  7 Mo    0.00000   -0.18154   -0.17294
  8 Mo   -0.00000    0.05479   -0.15977
  9 O     2.62277    0.01830   -0.23559
 10 O    -2.62277    0.01830   -0.23559
 11 O     0.00000   -0.03289    2.20323
 12 O    -0.00000    0.00934    0.00636
 13 Mo    0.00000   -0.15612   -0.02990
 14 Mo    0.00000   -0.00265   -0.02192
 15 O    -0.01421    0.01732    0.03759
 16 O     0.01421    0.01732    0.03759
 17 O     0.00000   -0.09450    0.61878
 18 O     0.00000   -0.01720   -0.04162
 19 Mo   -0.00000    0.02836    0.04640
 20 Mo   -0.00000    0.09125   -1.52518
 21 O    -0.10683    0.15672    0.22797
 22 O     0.10683    0.15672    0.22797
 23 O    -0.00000    0.02752   -0.07694
 24 O     0.00000   -0.00310    0.76469
 25 Mo    0.00000   -0.00109   -3.10773
 26 Mo    0.00000   -0.00200    2.35843
 27 O     2.47603   -0.00050   -0.41163
 28 O    -2.47603   -0.00050   -0.41163
 29 O    -0.00000    0.00627    2.29800
 30 O     0.00000   -0.01758   -3.01387
 31 Mo   -0.00000    0.25915   -0.09254
 32 Mo    0.00000   -0.01415    0.02297
 33 O     2.61386   -0.03249   -0.25472
 34 O    -2.61386   -0.03249   -0.25472
 35 O    -0.00000    0.03295    2.21895
 36 O     0.00000   -0.04148    0.03532
 37 Mo   -0.00000    0.17636   -0.07368
 38 Mo    0.00000    0.00684   -0.02500
 39 O    -0.00866   -0.00980    0.03354
 40 O     0.00866   -0.00980    0.03354
 41 O     0.00000   -0.04197   -0.03575
 42 O     0.00000   -0.01678   -0.00318
 43 Mo    0.00000   -0.02546    0.09476
 44 Mo    0.00000   -0.01958   -0.28557
 45 O    -0.16772   -0.20436    0.10025
 46 O     0.16772   -0.20436    0.10025
 47 O     0.00000   -0.03768   -0.00688
 48 O     0.00000   -0.00191    0.75837
 49 Mo   -0.00000    0.01642   -3.09108
 50 Mo   -0.00000    0.00417    2.34052
 51 O     2.47069    0.00021   -0.41320
 52 O    -2.47069    0.00021   -0.41320
 53 O    -0.00000    0.01825    2.31103
 54 O    -0.00000    0.00627   -3.01017
 55 Mo    0.00000   -0.02923    0.13038
 56 Mo    0.00000   -0.01453   -0.04247
 57 O     2.60243    0.02493   -0.26566
 58 O    -2.60243    0.02493   -0.26566
 59 O     0.00000   -0.07544    2.42884
 60 O     0.00000   -0.00084    0.01949
 61 Mo   -0.00000    0.00705   -0.03306
 62 Mo    0.00000    0.00178   -0.02338
 63 O     0.00156    0.00098    0.00320
 64 O    -0.00156    0.00098    0.00320
 65 O    -0.00000    0.05207   -0.07997
 66 O     0.00000   -0.00752    0.03611
 67 Mo   -0.00000    0.01945    0.02299
 68 Mo   -0.00000    0.08002    0.11603
 69 O    -0.01199   -0.00224    0.01939
 70 O     0.01199   -0.00224    0.01939
 71 O     0.00000   -0.01931   -0.02342
 72 N    -0.00000    0.47815    0.39199
 73 N     0.00000   -0.55250   -0.17891
 74 O     0.00000   -0.01922    0.34888

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.421924   27.555101    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.447454   27.981232    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.121857   24.637716    ( 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  02:35:16  -4.02   +inf  -637.579854    3      1      
iter:   2  02:37:38  -4.52  -3.39  -637.589375    3      1      
iter:   3  02:39:56  -4.95  -3.22  -637.579881    3      1      
iter:   4  02:42:17  -5.45  -3.48  -637.580441    3      1      
iter:   5  02:44:36  -5.91  -4.20  -637.579948    3      1      
iter:   6  02:46:57  -5.77  -4.30  -637.580049    3      1      
iter:   7  02:49:16  -5.86  -4.50  -637.579798    3      1      
iter:   8  02:51:35  -6.13  -4.40  -637.579959    3      1      
iter:   9  02:53:42  -6.40  -4.78  -637.579947    2      1      
iter:  10  02:56:03  -7.02  -4.82  -637.579867    2      1      
iter:  11  02:58:19  -7.24  -4.64  -637.579964    2      1      
iter:  12  03:00:38  -7.25  -4.95  -637.579928    2      1      
iter:  13  03:02:57  -7.50  -5.11  -637.579951    2      1      

Converged after 13 iterations.

Dipole moment: (-59.239771, -42.719825, -0.344131) |e|*Ang

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

Kinetic:       +212.717413
Potential:     -424.891641
External:        +0.000000
XC:            -437.635565
Entropy (-ST):   -1.244644
Local:          +12.852163
--------------------------
Free energy:   -638.202273
Extrapolated:  -637.579951

Fermi level: -5.18870

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05959    0.04793
  0   319     -5.00601    0.03080
  0   320     -4.99977    0.02918
  0   321     -4.97782    0.02405

  1   318     -5.30562    0.33911
  1   319     -5.28509    0.32174
  1   320     -5.26568    0.30377
  1   321     -5.20546    0.24080


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.77342
  1 Mo    0.00000   -0.02401   -3.07239
  2 Mo    0.00000   -0.00341    2.34891
  3 O     2.47228    0.00106   -0.41030
  4 O    -2.47228    0.00106   -0.41030
  5 O     0.00000   -0.01753    2.31680
  6 O    -0.00000    0.00135   -3.03543
  7 Mo    0.00000   -0.18152   -0.17319
  8 Mo   -0.00000    0.05477   -0.15971
  9 O     2.62277    0.01831   -0.23557
 10 O    -2.62277    0.01831   -0.23557
 11 O     0.00000   -0.03289    2.20313
 12 O    -0.00000    0.00940    0.00634
 13 Mo    0.00000   -0.15620   -0.02981
 14 Mo    0.00000   -0.00266   -0.02176
 15 O    -0.01425    0.01730    0.03762
 16 O     0.01425    0.01730    0.03762
 17 O     0.00000   -0.09411    0.61896
 18 O     0.00000   -0.01718   -0.04170
 19 Mo   -0.00000    0.02841    0.04643
 20 Mo   -0.00000    0.09060   -1.52460
 21 O    -0.10684    0.15666    0.22774
 22 O     0.10684    0.15666    0.22774
 23 O    -0.00000    0.02746   -0.07650
 24 O     0.00000   -0.00310    0.76455
 25 Mo    0.00000   -0.00110   -3.10760
 26 Mo    0.00000   -0.00199    2.35884
 27 O     2.47618   -0.00050   -0.41144
 28 O    -2.47618   -0.00050   -0.41144
 29 O    -0.00000    0.00627    2.29812
 30 O     0.00000   -0.01759   -3.01390
 31 Mo   -0.00000    0.25914   -0.09277
 32 Mo    0.00000   -0.01414    0.02302
 33 O     2.61385   -0.03249   -0.25470
 34 O    -2.61385   -0.03249   -0.25470
 35 O    -0.00000    0.03295    2.21883
 36 O     0.00000   -0.04148    0.03528
 37 Mo   -0.00000    0.17620   -0.07373
 38 Mo    0.00000    0.00682   -0.02476
 39 O    -0.00874   -0.00981    0.03354
 40 O     0.00874   -0.00981    0.03354
 41 O     0.00000   -0.04142   -0.03591
 42 O     0.00000   -0.01676   -0.00336
 43 Mo    0.00000   -0.02553    0.09471
 44 Mo    0.00000   -0.01708   -0.29831
 45 O    -0.16829   -0.20402    0.10088
 46 O     0.16829   -0.20402    0.10088
 47 O     0.00000   -0.03791   -0.00654
 48 O     0.00000   -0.00192    0.75824
 49 Mo   -0.00000    0.01642   -3.09095
 50 Mo   -0.00000    0.00417    2.34092
 51 O     2.47083    0.00021   -0.41300
 52 O    -2.47083    0.00021   -0.41300
 53 O    -0.00000    0.01825    2.31116
 54 O    -0.00000    0.00627   -3.01020
 55 Mo    0.00000   -0.02923    0.13012
 56 Mo    0.00000   -0.01452   -0.04241
 57 O     2.60243    0.02493   -0.26565
 58 O    -2.60243    0.02493   -0.26565
 59 O     0.00000   -0.07544    2.42874
 60 O     0.00000   -0.00079    0.01945
 61 Mo   -0.00000    0.00680   -0.03273
 62 Mo    0.00000    0.00183   -0.02321
 63 O     0.00153    0.00102    0.00317
 64 O    -0.00153    0.00102    0.00317
 65 O    -0.00000    0.05228   -0.07994
 66 O     0.00000   -0.00748    0.03596
 67 Mo   -0.00000    0.01987    0.02344
 68 Mo   -0.00000    0.07874    0.11578
 69 O    -0.01083   -0.00136    0.01762
 70 O     0.01083   -0.00136    0.01762
 71 O     0.00000   -0.01947   -0.02334
 72 N    -0.00000    0.70345    0.45581
 73 N     0.00000   -0.75656   -0.30080
 74 O     0.00000   -0.01769    0.36017

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.418311   27.557524    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.445470   27.984132    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.123873   24.637591    ( 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  03:33:26  -4.09   +inf  -637.581038    3      1      
iter:   2  03:35:46  -4.41  -3.44  -637.593561    3      1      
iter:   3  03:38:03  -4.66  -2.97  -637.586138    3      1      
iter:   4  03:40:21  -5.14  -3.32  -637.579025    3      1      
iter:   5  03:42:33  -5.60  -4.30  -637.578751    3      1      
iter:   6  03:44:48  -5.73  -4.32  -637.578860    3      1      
iter:   7  03:47:07  -5.84  -4.49  -637.578620    3      1      
iter:   8  03:49:26  -6.02  -4.38  -637.578851    3      1      
iter:   9  03:51:46  -6.55  -4.57  -637.578643    2      1      
iter:  10  03:54:05  -6.65  -4.45  -637.578729    2      1      
iter:  11  03:56:25  -6.99  -4.86  -637.578710    2      1      
iter:  12  03:58:40  -7.16  -4.95  -637.578705    2      1      
iter:  13  04:00:57  -7.49  -5.04  -637.578807    2      1      

Converged after 13 iterations.

Dipole moment: (-59.239769, -42.720005, -0.343753) |e|*Ang

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

Kinetic:       +212.461329
Potential:     -424.687618
External:        +0.000000
XC:            -437.582126
Entropy (-ST):   -1.244540
Local:          +12.851879
--------------------------
Free energy:   -638.201077
Extrapolated:  -637.578807

Fermi level: -5.18855

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05923    0.04785
  0   319     -5.00584    0.03080
  0   320     -4.99967    0.02920
  0   321     -4.97774    0.02407

  1   318     -5.30554    0.33917
  1   319     -5.28488    0.32168
  1   320     -5.26568    0.30392
  1   321     -5.20514    0.24062


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.77370
  1 Mo    0.00000   -0.02400   -3.07282
  2 Mo    0.00000   -0.00341    2.34830
  3 O     2.47180    0.00107   -0.41052
  4 O    -2.47180    0.00107   -0.41052
  5 O     0.00000   -0.01752    2.31649
  6 O    -0.00000    0.00135   -3.03586
  7 Mo    0.00000   -0.18155   -0.17333
  8 Mo   -0.00000    0.05477   -0.16017
  9 O     2.62283    0.01831   -0.23582
 10 O    -2.62283    0.01831   -0.23582
 11 O     0.00000   -0.03287    2.20322
 12 O    -0.00000    0.00943    0.00628
 13 Mo    0.00000   -0.15629   -0.02983
 14 Mo    0.00000   -0.00265   -0.02183
 15 O    -0.01413    0.01732    0.03764
 16 O     0.01413    0.01732    0.03764
 17 O     0.00000   -0.09368    0.61911
 18 O     0.00000   -0.01713   -0.04167
 19 Mo   -0.00000    0.02815    0.04632
 20 Mo   -0.00000    0.09022   -1.52440
 21 O    -0.10701    0.15670    0.22761
 22 O     0.10701    0.15670    0.22761
 23 O    -0.00000    0.02741   -0.07626
 24 O     0.00000   -0.00310    0.76482
 25 Mo    0.00000   -0.00111   -3.10802
 26 Mo    0.00000   -0.00200    2.35822
 27 O     2.47570   -0.00049   -0.41166
 28 O    -2.47570   -0.00049   -0.41166
 29 O    -0.00000    0.00627    2.29782
 30 O     0.00000   -0.01756   -3.01436
 31 Mo   -0.00000    0.25917   -0.09292
 32 Mo    0.00000   -0.01412    0.02261
 33 O     2.61390   -0.03248   -0.25496
 34 O    -2.61390   -0.03248   -0.25496
 35 O    -0.00000    0.03296    2.21894
 36 O     0.00000   -0.04148    0.03519
 37 Mo   -0.00000    0.17595   -0.07392
 38 Mo    0.00000    0.00686   -0.02500
 39 O    -0.00860   -0.00979    0.03366
 40 O     0.00860   -0.00979    0.03366
 41 O     0.00000   -0.04091   -0.03569
 42 O     0.00000   -0.01673   -0.00315
 43 Mo    0.00000   -0.02513    0.09460
 44 Mo    0.00000   -0.01437   -0.30445
 45 O    -0.16913   -0.20358    0.10179
 46 O     0.16913   -0.20358    0.10179
 47 O     0.00000   -0.03819   -0.00662
 48 O     0.00000   -0.00192    0.75853
 49 Mo   -0.00000    0.01642   -3.09137
 50 Mo   -0.00000    0.00417    2.34032
 51 O     2.47035    0.00020   -0.41322
 52 O    -2.47035    0.00020   -0.41322
 53 O    -0.00000    0.01824    2.31083
 54 O    -0.00000    0.00625   -3.01064
 55 Mo    0.00000   -0.02923    0.13000
 56 Mo    0.00000   -0.01454   -0.04281
 57 O     2.60248    0.02493   -0.26590
 58 O    -2.60248    0.02493   -0.26590
 59 O     0.00000   -0.07544    2.42884
 60 O     0.00000   -0.00070    0.01932
 61 Mo   -0.00000    0.00664   -0.03260
 62 Mo    0.00000    0.00174   -0.02340
 63 O     0.00166    0.00099    0.00329
 64 O    -0.00166    0.00099    0.00329
 65 O    -0.00000    0.05249   -0.07994
 66 O     0.00000   -0.00744    0.03604
 67 Mo   -0.00000    0.02001    0.02355
 68 Mo   -0.00000    0.07721    0.11562
 69 O    -0.00986   -0.00054    0.01613
 70 O     0.00986   -0.00054    0.01613
 71 O     0.00000   -0.01953   -0.02351
 72 N    -0.00000    0.91972    0.50848
 73 N     0.00000   -0.96104   -0.41037
 74 O     0.00000   -0.01613    0.36431

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.414599   27.559691    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.443495   27.987007    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.126029   24.637484    ( 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  04:27:25  -4.04   +inf  -637.578286    3      1      
iter:   2  04:29:46  -3.98  -3.15  -637.667582    3      1      
iter:   3  04:32:04  -4.16  -2.67  -637.582595    2      1      
iter:   4  04:34:25  -4.82  -3.15  -637.577378    3      1      
iter:   5  04:36:46  -5.30  -4.14  -637.576788    3      1      
iter:   6  04:39:06  -5.55  -4.26  -637.576943    3      1      
iter:   7  04:41:17  -5.61  -4.37  -637.576608    3      1      
iter:   8  04:43:36  -5.94  -4.37  -637.576790    3      1      
iter:   9  04:45:58  -6.37  -4.79  -637.576834    2      1      
iter:  10  04:48:18  -6.83  -4.76  -637.576639    2      1      
iter:  11  04:50:36  -6.76  -4.45  -637.576763    2      1      
iter:  12  04:52:58  -7.15  -4.89  -637.576805    2      1      
iter:  13  04:55:16  -7.20  -5.04  -637.576756    2      1      
iter:  14  04:57:38  -7.62  -5.00  -637.576802    2      1      

Converged after 14 iterations.

Dipole moment: (-59.239764, -42.720186, -0.344616) |e|*Ang

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

Kinetic:       +212.185091
Potential:     -424.467475
External:        +0.000000
XC:            -437.523689
Entropy (-ST):   -1.244648
Local:          +12.851596
--------------------------
Free energy:   -638.199126
Extrapolated:  -637.576802

Fermi level: -5.18906

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05996    0.04793
  0   319     -5.00638    0.03080
  0   320     -5.00007    0.02917
  0   321     -4.97828    0.02408

  1   318     -5.30597    0.33910
  1   319     -5.28546    0.32174
  1   320     -5.26603    0.30375
  1   321     -5.20586    0.24083


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.77369
  1 Mo    0.00000   -0.02398   -3.07207
  2 Mo    0.00000   -0.00340    2.34956
  3 O     2.47234    0.00108   -0.41011
  4 O    -2.47234    0.00108   -0.41011
  5 O     0.00000   -0.01753    2.31665
  6 O    -0.00000    0.00136   -3.03545
  7 Mo    0.00000   -0.18151   -0.17321
  8 Mo   -0.00000    0.05475   -0.15983
  9 O     2.62280    0.01830   -0.23566
 10 O    -2.62280    0.01830   -0.23566
 11 O     0.00000   -0.03288    2.20321
 12 O    -0.00000    0.00947    0.00633
 13 Mo    0.00000   -0.15629   -0.02975
 14 Mo    0.00000   -0.00268   -0.02194
 15 O    -0.01428    0.01729    0.03773
 16 O     0.01428    0.01729    0.03773
 17 O     0.00000   -0.09326    0.61943
 18 O     0.00000   -0.01713   -0.04188
 19 Mo   -0.00000    0.02793    0.04611
 20 Mo   -0.00000    0.08982   -1.52470
 21 O    -0.10727    0.15671    0.22718
 22 O     0.10727    0.15671    0.22718
 23 O    -0.00000    0.02730   -0.07672
 24 O     0.00000   -0.00310    0.76482
 25 Mo    0.00000   -0.00112   -3.10725
 26 Mo    0.00000   -0.00201    2.35951
 27 O     2.47623   -0.00050   -0.41126
 28 O    -2.47623   -0.00050   -0.41126
 29 O    -0.00000    0.00627    2.29800
 30 O     0.00000   -0.01760   -3.01391
 31 Mo   -0.00000    0.25913   -0.09279
 32 Mo    0.00000   -0.01410    0.02295
 33 O     2.61386   -0.03248   -0.25478
 34 O    -2.61386   -0.03248   -0.25478
 35 O    -0.00000    0.03294    2.21881
 36 O     0.00000   -0.04149    0.03519
 37 Mo   -0.00000    0.17577   -0.07389
 38 Mo    0.00000    0.00678   -0.02471
 39 O    -0.00878   -0.00982    0.03371
 40 O     0.00878   -0.00982    0.03371
 41 O     0.00000   -0.04035   -0.03590
 42 O     0.00000   -0.01673   -0.00330
 43 Mo    0.00000   -0.02479    0.09436
 44 Mo    0.00000   -0.01096   -0.30928
 45 O    -0.16993   -0.20313    0.10245
 46 O     0.16993   -0.20313    0.10245
 47 O     0.00000   -0.03822   -0.00717
 48 O     0.00000   -0.00192    0.75852
 49 Mo   -0.00000    0.01640   -3.09061
 50 Mo   -0.00000    0.00417    2.34160
 51 O     2.47090    0.00020   -0.41282
 52 O    -2.47090    0.00020   -0.41282
 53 O    -0.00000    0.01824    2.31102
 54 O    -0.00000    0.00627   -3.01020
 55 Mo    0.00000   -0.02923    0.13004
 56 Mo    0.00000   -0.01455   -0.04250
 57 O     2.60245    0.02493   -0.26573
 58 O    -2.60245    0.02493   -0.26573
 59 O     0.00000   -0.07543    2.42877
 60 O     0.00000   -0.00063    0.01931
 61 Mo   -0.00000    0.00630   -0.03213
 62 Mo    0.00000    0.00188   -0.02328
 63 O     0.00153    0.00107    0.00327
 64 O    -0.00153    0.00107    0.00327
 65 O    -0.00000    0.05271   -0.07987
 66 O     0.00000   -0.00736    0.03596
 67 Mo   -0.00000    0.02007    0.02399
 68 Mo   -0.00000    0.07546    0.11457
 69 O    -0.00876    0.00044    0.01433
 70 O     0.00876    0.00044    0.01433
 71 O     0.00000   -0.01975   -0.02427
 72 N    -0.00000    1.13853    0.57312
 73 N     0.00000   -1.18522   -0.51492
 74 O     0.00000   -0.01353    0.36779

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.410661   27.561569    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.441586   27.990016    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.128313   24.637476    ( 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  05:22:11  -4.01   +inf  -637.580025    3      1      
iter:   2  05:24:31  -4.05  -3.28  -637.629014    3      1      
iter:   3  05:26:48  -4.35  -2.70  -637.580905    3      1      
iter:   4  05:28:57  -4.76  -3.31  -637.574351    3      1      
iter:   5  05:31:14  -5.28  -4.13  -637.573895    3      1      
iter:   6  05:33:33  -5.40  -4.19  -637.573977    3      1      
iter:   7  05:35:52  -5.62  -4.38  -637.573713    3      1      
iter:   8  05:38:09  -5.68  -4.27  -637.574189    3      1      
iter:   9  05:40:30  -6.20  -4.16  -637.573708    3      1      
iter:  10  05:42:46  -6.29  -4.41  -637.573762    2      1      
iter:  11  05:44:55  -6.83  -4.71  -637.573769    2      1      
iter:  12  05:47:06  -6.89  -4.77  -637.573721    3      1      
iter:  13  05:49:24  -7.17  -4.82  -637.573802    2      1      
iter:  14  05:51:42  -7.41  -4.93  -637.573739    2      1      

Converged after 14 iterations.

Dipole moment: (-59.239760, -42.720422, -0.343590) |e|*Ang

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

Kinetic:       +211.811437
Potential:     -424.166674
External:        +0.000000
XC:            -437.447350
Entropy (-ST):   -1.244768
Local:          +12.851233
--------------------------
Free energy:   -638.196123
Extrapolated:  -637.573739

Fermi level: -5.18787

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05902    0.04802
  0   319     -5.00521    0.03081
  0   320     -4.99879    0.02915
  0   321     -4.97709    0.02408

  1   318     -5.30469    0.33903
  1   319     -5.28436    0.32183
  1   320     -5.26461    0.30354
  1   321     -5.20485    0.24105


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00701    0.77350
  1 Mo    0.00000   -0.02398   -3.07137
  2 Mo    0.00000   -0.00341    2.35015
  3 O     2.47287    0.00107   -0.40979
  4 O    -2.47287    0.00107   -0.40979
  5 O     0.00000   -0.01755    2.31726
  6 O    -0.00000    0.00133   -3.03479
  7 Mo    0.00000   -0.18147   -0.17246
  8 Mo   -0.00000    0.05474   -0.15913
  9 O     2.62279    0.01831   -0.23539
 10 O    -2.62279    0.01831   -0.23539
 11 O     0.00000   -0.03290    2.20319
 12 O    -0.00000    0.00956    0.00642
 13 Mo    0.00000   -0.15632   -0.02978
 14 Mo    0.00000   -0.00266   -0.02192
 15 O    -0.01445    0.01727    0.03767
 16 O     0.01445    0.01727    0.03767
 17 O     0.00000   -0.09272    0.61949
 18 O     0.00000   -0.01713   -0.04229
 19 Mo   -0.00000    0.02764    0.04621
 20 Mo   -0.00000    0.08923   -1.52339
 21 O    -0.10739    0.15659    0.22713
 22 O     0.10739    0.15659    0.22713
 23 O    -0.00000    0.02728   -0.07630
 24 O     0.00000   -0.00307    0.76464
 25 Mo    0.00000   -0.00111   -3.10654
 26 Mo    0.00000   -0.00200    2.36005
 27 O     2.47676   -0.00049   -0.41094
 28 O    -2.47676   -0.00049   -0.41094
 29 O    -0.00000    0.00629    2.29854
 30 O     0.00000   -0.01765   -3.01329
 31 Mo   -0.00000    0.25909   -0.09195
 32 Mo    0.00000   -0.01410    0.02357
 33 O     2.61385   -0.03250   -0.25450
 34 O    -2.61385   -0.03250   -0.25450
 35 O    -0.00000    0.03289    2.21881
 36 O     0.00000   -0.04152    0.03518
 37 Mo   -0.00000    0.17551   -0.07405
 38 Mo    0.00000    0.00688   -0.02429
 39 O    -0.00902   -0.00983    0.03356
 40 O     0.00902   -0.00983    0.03356
 41 O     0.00000   -0.03975   -0.03601
 42 O     0.00000   -0.01663   -0.00374
 43 Mo    0.00000   -0.02452    0.09432
 44 Mo    0.00000   -0.00823   -0.30923
 45 O    -0.17089   -0.20249    0.10362
 46 O     0.17089   -0.20249    0.10362
 47 O     0.00000   -0.03792   -0.00691
 48 O     0.00000   -0.00192    0.75835
 49 Mo   -0.00000    0.01640   -3.08994
 50 Mo   -0.00000    0.00417    2.34213
 51 O     2.47142    0.00021   -0.41250
 52 O    -2.47142    0.00021   -0.41250
 53 O    -0.00000    0.01825    2.31158
 54 O    -0.00000    0.00634   -3.00958
 55 Mo    0.00000   -0.02924    0.13083
 56 Mo    0.00000   -0.01453   -0.04185
 57 O     2.60245    0.02495   -0.26547
 58 O    -2.60245    0.02495   -0.26547
 59 O     0.00000   -0.07539    2.42878
 60 O     0.00000   -0.00057    0.01935
 61 Mo   -0.00000    0.00603   -0.03184
 62 Mo    0.00000    0.00181   -0.02303
 63 O     0.00119    0.00112    0.00305
 64 O    -0.00119    0.00112    0.00305
 65 O    -0.00000    0.05291   -0.07997
 66 O     0.00000   -0.00738    0.03576
 67 Mo   -0.00000    0.02041    0.02475
 68 Mo   -0.00000    0.07374    0.11484
 69 O    -0.00754    0.00129    0.01255
 70 O     0.00754    0.00129    0.01255
 71 O     0.00000   -0.02033   -0.02430
 72 N    -0.00000    1.38676    0.67901
 73 N     0.00000   -1.45514   -0.61391
 74 O     0.00000   -0.00278    0.37028

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.406703   27.563366    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.439547   27.993145    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.130671   24.637573    ( 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  06:16:44  -3.95   +inf  -637.604847    3      1      
iter:   2  06:19:04  -3.27  -2.90  -638.150536    3      1      
iter:   3  06:21:23  -3.62  -2.21  -637.576520    3      1      
iter:   4  06:23:41  -4.10  -3.31  -637.571222    3      1      
iter:   5  06:26:01  -4.70  -4.03  -637.570612    3      1      
iter:   6  06:28:21  -4.96  -4.17  -637.570488    3      1      
iter:   7  06:30:39  -5.23  -4.35  -637.570283    3      1      
iter:   8  06:32:58  -5.48  -4.30  -637.570415    3      1      
iter:   9  06:35:18  -5.68  -4.59  -637.570151    3      1      
iter:  10  06:37:36  -6.01  -4.34  -637.570264    2      1      
iter:  11  06:39:55  -6.55  -4.69  -637.570341    2      1      
iter:  12  06:42:12  -6.78  -4.65  -637.570245    2      1      
iter:  13  06:44:30  -6.95  -4.81  -637.570258    2      1      
iter:  14  06:46:47  -7.14  -4.92  -637.570230    2      1      
iter:  15  06:49:03  -7.22  -4.82  -637.570345    2      1      
iter:  16  06:51:22  -7.52  -4.93  -637.570251    2      1      

Converged after 16 iterations.

Dipole moment: (-59.239750, -42.720615, -0.343914) |e|*Ang

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

Kinetic:       +211.446761
Potential:     -423.873810
External:        +0.000000
XC:            -437.371832
Entropy (-ST):   -1.244730
Local:          +12.850994
--------------------------
Free energy:   -638.192616
Extrapolated:  -637.570251

Fermi level: -5.18820

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05930    0.04801
  0   319     -5.00552    0.03080
  0   320     -4.99914    0.02915
  0   321     -4.97746    0.02409

  1   318     -5.30504    0.33905
  1   319     -5.28471    0.32184
  1   320     -5.26497    0.30357
  1   321     -5.20517    0.24104


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00702    0.77338
  1 Mo    0.00000   -0.02395   -3.07180
  2 Mo    0.00000   -0.00341    2.34957
  3 O     2.47275    0.00107   -0.41005
  4 O    -2.47275    0.00107   -0.41005
  5 O     0.00000   -0.01755    2.31719
  6 O    -0.00000    0.00135   -3.03497
  7 Mo    0.00000   -0.18147   -0.17235
  8 Mo   -0.00000    0.05470   -0.15889
  9 O     2.62284    0.01832   -0.23517
 10 O    -2.62284    0.01832   -0.23517
 11 O     0.00000   -0.03287    2.20337
 12 O    -0.00000    0.00964    0.00660
 13 Mo    0.00000   -0.15646   -0.02951
 14 Mo    0.00000   -0.00270   -0.02155
 15 O    -0.01444    0.01726    0.03789
 16 O     0.01444    0.01726    0.03789
 17 O     0.00000   -0.09222    0.61948
 18 O     0.00000   -0.01710   -0.04218
 19 Mo   -0.00000    0.02762    0.04698
 20 Mo   -0.00000    0.08865   -1.52262
 21 O    -0.10746    0.15657    0.22754
 22 O     0.10746    0.15657    0.22754
 23 O    -0.00000    0.02704   -0.07653
 24 O     0.00000   -0.00309    0.76454
 25 Mo    0.00000   -0.00112   -3.10699
 26 Mo    0.00000   -0.00199    2.35951
 27 O     2.47665   -0.00050   -0.41119
 28 O    -2.47665   -0.00050   -0.41119
 29 O    -0.00000    0.00627    2.29845
 30 O     0.00000   -0.01763   -3.01343
 31 Mo   -0.00000    0.25910   -0.09183
 32 Mo    0.00000   -0.01406    0.02374
 33 O     2.61392   -0.03250   -0.25427
 34 O    -2.61392   -0.03250   -0.25427
 35 O    -0.00000    0.03288    2.21894
 36 O     0.00000   -0.04149    0.03536
 37 Mo   -0.00000    0.17527   -0.07400
 38 Mo    0.00000    0.00687   -0.02390
 39 O    -0.00898   -0.00983    0.03381
 40 O     0.00898   -0.00983    0.03381
 41 O     0.00000   -0.03909   -0.03578
 42 O     0.00000   -0.01672   -0.00375
 43 Mo    0.00000   -0.02438    0.09497
 44 Mo    0.00000   -0.00480   -0.30247
 45 O    -0.17172   -0.20194    0.10539
 46 O     0.17172   -0.20194    0.10539
 47 O     0.00000   -0.03827   -0.00696
 48 O     0.00000   -0.00191    0.75824
 49 Mo   -0.00000    0.01639   -3.09038
 50 Mo   -0.00000    0.00416    2.34158
 51 O     2.47130    0.00021   -0.41275
 52 O    -2.47130    0.00021   -0.41275
 53 O    -0.00000    0.01825    2.31153
 54 O    -0.00000    0.00629   -3.00974
 55 Mo    0.00000   -0.02924    0.13090
 56 Mo    0.00000   -0.01453   -0.04155
 57 O     2.60251    0.02495   -0.26525
 58 O    -2.60251    0.02495   -0.26525
 59 O     0.00000   -0.07540    2.42896
 60 O     0.00000   -0.00054    0.01955
 61 Mo   -0.00000    0.00585   -0.03135
 62 Mo    0.00000    0.00186   -0.02270
 63 O     0.00132    0.00115    0.00328
 64 O    -0.00132    0.00115    0.00328
 65 O    -0.00000    0.05312   -0.08025
 66 O     0.00000   -0.00719    0.03572
 67 Mo   -0.00000    0.02065    0.02589
 68 Mo   -0.00000    0.07200    0.11494
 69 O    -0.00643    0.00225    0.01148
 70 O     0.00643    0.00225    0.01148
 71 O     0.00000   -0.02034   -0.02461
 72 N    -0.00000    1.65190    0.78874
 73 N     0.00000   -1.71868   -0.69945
 74 O    -0.00000    0.00639    0.36490

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.403354   27.564746    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.437876   27.995886    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.132818   24.637637    ( 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  07:11:21  -4.04   +inf  -637.598119    3      1      
iter:   2  07:13:40  -3.32  -2.91  -638.081566    3      1      
iter:   3  07:15:59  -3.67  -2.23  -637.573688    3      1      
iter:   4  07:18:19  -4.11  -3.27  -637.567347    3      1      
iter:   5  07:20:38  -4.71  -4.06  -637.566780    3      1      
iter:   6  07:22:56  -5.00  -4.24  -637.566713    3      1      
iter:   7  07:25:14  -5.30  -4.41  -637.566543    3      1      
iter:   8  07:27:33  -5.54  -4.35  -637.566759    3      1      
iter:   9  07:29:51  -5.79  -4.51  -637.566387    3      1      
iter:  10  07:32:09  -6.07  -4.31  -637.566513    2      1      
iter:  11  07:34:26  -6.59  -4.72  -637.566582    2      1      
iter:  12  07:36:44  -6.77  -4.69  -637.566524    2      1      
iter:  13  07:39:03  -6.99  -4.87  -637.566509    2      1      
iter:  14  07:41:21  -7.04  -4.94  -637.566579    3      1      
iter:  15  07:43:37  -7.31  -5.00  -637.566477    2      1      
iter:  16  07:45:56  -7.49  -4.88  -637.566550    2      1      

Converged after 16 iterations.

Dipole moment: (-59.239761, -42.720745, -0.345384) |e|*Ang

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

Kinetic:       +211.116427
Potential:     -423.608231
External:        +0.000000
XC:            -437.303242
Entropy (-ST):   -1.244658
Local:          +12.850824
--------------------------
Free energy:   -638.188879
Extrapolated:  -637.566550

Fermi level: -5.18979

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06068    0.04793
  0   319     -5.00706    0.03079
  0   320     -5.00090    0.02919
  0   321     -4.97918    0.02411

  1   318     -5.30666    0.33908
  1   319     -5.28615    0.32171
  1   320     -5.26673    0.30373
  1   321     -5.20658    0.24084


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00701    0.77359
  1 Mo    0.00000   -0.02393   -3.07186
  2 Mo    0.00000   -0.00341    2.34938
  3 O     2.47236    0.00107   -0.41013
  4 O    -2.47236    0.00107   -0.41013
  5 O     0.00000   -0.01753    2.31678
  6 O    -0.00000    0.00134   -3.03534
  7 Mo    0.00000   -0.18151   -0.17276
  8 Mo   -0.00000    0.05469   -0.15939
  9 O     2.62272    0.01833   -0.23550
 10 O    -2.62272    0.01833   -0.23550
 11 O     0.00000   -0.03284    2.20311
 12 O    -0.00000    0.00970    0.00636
 13 Mo    0.00000   -0.15655   -0.02985
 14 Mo    0.00000   -0.00272   -0.02181
 15 O    -0.01435    0.01728    0.03765
 16 O     0.01435    0.01728    0.03765
 17 O     0.00000   -0.09191    0.61941
 18 O     0.00000   -0.01708   -0.04235
 19 Mo   -0.00000    0.02736    0.04644
 20 Mo   -0.00000    0.08827   -1.52276
 21 O    -0.10730    0.15663    0.22723
 22 O     0.10730    0.15663    0.22723
 23 O    -0.00000    0.02700   -0.07634
 24 O     0.00000   -0.00309    0.76475
 25 Mo    0.00000   -0.00113   -3.10704
 26 Mo    0.00000   -0.00200    2.35932
 27 O     2.47628   -0.00051   -0.41127
 28 O    -2.47628   -0.00051   -0.41127
 29 O    -0.00000    0.00627    2.29808
 30 O     0.00000   -0.01760   -3.01381
 31 Mo   -0.00000    0.25913   -0.09225
 32 Mo    0.00000   -0.01403    0.02328
 33 O     2.61379   -0.03250   -0.25460
 34 O    -2.61379   -0.03250   -0.25460
 35 O    -0.00000    0.03289    2.21868
 36 O     0.00000   -0.04150    0.03520
 37 Mo   -0.00000    0.17483   -0.07456
 38 Mo    0.00000    0.00690   -0.02453
 39 O    -0.00892   -0.00980    0.03370
 40 O     0.00892   -0.00980    0.03370
 41 O     0.00000   -0.03852   -0.03541
 42 O     0.00000   -0.01668   -0.00352
 43 Mo    0.00000   -0.02417    0.09445
 44 Mo    0.00000   -0.00169   -0.29857
 45 O    -0.17257   -0.20129    0.10614
 46 O     0.17257   -0.20129    0.10614
 47 O     0.00000   -0.03859   -0.00729
 48 O     0.00000   -0.00192    0.75847
 49 Mo   -0.00000    0.01638   -3.09044
 50 Mo   -0.00000    0.00417    2.34140
 51 O     2.47092    0.00022   -0.41283
 52 O    -2.47092    0.00022   -0.41283
 53 O    -0.00000    0.01824    2.31110
 54 O    -0.00000    0.00628   -3.01012
 55 Mo    0.00000   -0.02923    0.13050
 56 Mo    0.00000   -0.01456   -0.04199
 57 O     2.60239    0.02495   -0.26557
 58 O    -2.60239    0.02495   -0.26557
 59 O     0.00000   -0.07542    2.42870
 60 O     0.00000   -0.00048    0.01926
 61 Mo   -0.00000    0.00581   -0.03154
 62 Mo    0.00000    0.00182   -0.02314
 63 O     0.00148    0.00110    0.00317
 64 O    -0.00148    0.00110    0.00317
 65 O    -0.00000    0.05349   -0.08063
 66 O     0.00000   -0.00716    0.03585
 67 Mo   -0.00000    0.02088    0.02560
 68 Mo   -0.00000    0.07056    0.11468
 69 O    -0.00523    0.00302    0.00961
 70 O     0.00523    0.00302    0.00961
 71 O     0.00000   -0.02038   -0.02491
 72 N    -0.00000    1.91196    0.89006
 73 N     0.00000   -1.96389   -0.78368
 74 O    -0.00000    0.00450    0.36083

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.400066   27.566125    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.436354   27.998510    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.134894   24.637667    ( 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  08:05:43  -4.14   +inf  -637.564967    3      1      
iter:   2  08:08:01  -4.36  -3.44  -637.582221    3      1      
iter:   3  08:10:20  -4.65  -2.90  -637.567188    3      1      
iter:   4  08:12:38  -5.09  -3.43  -637.562579    3      1      
iter:   5  08:14:55  -5.52  -4.18  -637.562210    3      1      
iter:   6  08:17:13  -5.51  -4.21  -637.562343    3      1      
iter:   7  08:19:32  -5.78  -4.41  -637.562071    3      1      
iter:   8  08:21:49  -5.88  -4.29  -637.562201    3      1      
iter:   9  08:24:05  -6.21  -4.71  -637.562122    3      1      
iter:  10  08:26:22  -6.46  -4.69  -637.562190    2      1      
iter:  11  08:28:39  -6.78  -4.72  -637.562081    2      1      
iter:  12  08:30:55  -7.12  -4.64  -637.562222    2      1      
iter:  13  08:33:12  -7.37  -4.90  -637.562111    2      1      
iter:  14  08:35:27  -7.71  -4.92  -637.562184    2      1      

Converged after 14 iterations.

Dipole moment: (-59.239772, -42.720959, -0.343210) |e|*Ang

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

Kinetic:       +210.773506
Potential:     -423.330038
External:        +0.000000
XC:            -437.233837
Entropy (-ST):   -1.244657
Local:          +12.850514
--------------------------
Free energy:   -638.184513
Extrapolated:  -637.562184

Fermi level: -5.18784

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05870    0.04791
  0   319     -5.00510    0.03079
  0   320     -4.99898    0.02920
  0   321     -4.97729    0.02413

  1   318     -5.30474    0.33909
  1   319     -5.28422    0.32172
  1   320     -5.26480    0.30375
  1   321     -5.20458    0.24077


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00702    0.77359
  1 Mo    0.00000   -0.02393   -3.07228
  2 Mo    0.00000   -0.00341    2.34912
  3 O     2.47222    0.00107   -0.41020
  4 O    -2.47222    0.00107   -0.41020
  5 O     0.00000   -0.01753    2.31674
  6 O    -0.00000    0.00135   -3.03553
  7 Mo    0.00000   -0.18149   -0.17312
  8 Mo   -0.00000    0.05472   -0.15985
  9 O     2.62281    0.01833   -0.23570
 10 O    -2.62281    0.01833   -0.23570
 11 O     0.00000   -0.03286    2.20318
 12 O    -0.00000    0.00974    0.00641
 13 Mo    0.00000   -0.15665   -0.02979
 14 Mo    0.00000   -0.00269   -0.02186
 15 O    -0.01427    0.01725    0.03766
 16 O     0.01427    0.01725    0.03766
 17 O     0.00000   -0.09154    0.61972
 18 O     0.00000   -0.01699   -0.04193
 19 Mo   -0.00000    0.02772    0.04661
 20 Mo   -0.00000    0.08721   -1.52149
 21 O    -0.10759    0.15653    0.22719
 22 O     0.10759    0.15653    0.22719
 23 O    -0.00000    0.02702   -0.07577
 24 O     0.00000   -0.00308    0.76475
 25 Mo    0.00000   -0.00114   -3.10743
 26 Mo    0.00000   -0.00201    2.35904
 27 O     2.47612   -0.00050   -0.41135
 28 O    -2.47612   -0.00050   -0.41135
 29 O    -0.00000    0.00628    2.29804
 30 O     0.00000   -0.01759   -3.01402
 31 Mo   -0.00000    0.25914   -0.09262
 32 Mo    0.00000   -0.01403    0.02296
 33 O     2.61384   -0.03248   -0.25483
 34 O    -2.61384   -0.03248   -0.25483
 35 O    -0.00000    0.03293    2.21886
 36 O     0.00000   -0.04148    0.03522
 37 Mo   -0.00000    0.17457   -0.07482
 38 Mo    0.00000    0.00693   -0.02468
 39 O    -0.00884   -0.00977    0.03373
 40 O     0.00884   -0.00977    0.03373
 41 O     0.00000   -0.03793   -0.03503
 42 O     0.00000   -0.01681   -0.00350
 43 Mo    0.00000   -0.02436    0.09445
 44 Mo    0.00000    0.00023   -0.29762
 45 O    -0.17338   -0.20078    0.10703
 46 O     0.17338   -0.20078    0.10703
 47 O     0.00000   -0.03907   -0.00680
 48 O     0.00000   -0.00193    0.75848
 49 Mo   -0.00000    0.01638   -3.09085
 50 Mo   -0.00000    0.00416    2.34113
 51 O     2.47077    0.00020   -0.41291
 52 O    -2.47077    0.00020   -0.41291
 53 O    -0.00000    0.01824    2.31105
 54 O    -0.00000    0.00626   -3.01031
 55 Mo    0.00000   -0.02924    0.13019
 56 Mo    0.00000   -0.01459   -0.04241
 57 O     2.60246    0.02494   -0.26578
 58 O    -2.60246    0.02494   -0.26578
 59 O     0.00000   -0.07544    2.42890
 60 O     0.00000   -0.00042    0.01926
 61 Mo   -0.00000    0.00566   -0.03145
 62 Mo    0.00000    0.00176   -0.02329
 63 O     0.00146    0.00112    0.00315
 64 O    -0.00146    0.00112    0.00315
 65 O    -0.00000    0.05373   -0.08030
 66 O     0.00000   -0.00703    0.03576
 67 Mo   -0.00000    0.02114    0.02588
 68 Mo   -0.00000    0.06961    0.11498
 69 O    -0.00450    0.00368    0.00794
 70 O     0.00450    0.00368    0.00794
 71 O     0.00000   -0.02031   -0.02448
 72 N    -0.00000    2.17140    1.00336
 73 N     0.00000   -2.19211   -0.85485
 74 O    -0.00000    0.00937    0.36130

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.397586   27.566447    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.435302   28.000364    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.136842   24.638056    ( 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  08:57:40  -4.29   +inf  -637.560525    3      1      
iter:   2  08:59:58  -4.36  -3.37  -637.574158    3      1      
iter:   3  09:02:15  -4.54  -2.96  -637.568712    3      1      
iter:   4  09:04:33  -5.03  -3.21  -637.558026    3      1      
iter:   5  09:06:50  -5.47  -4.21  -637.557696    3      1      
iter:   6  09:09:08  -5.57  -4.23  -637.557824    3      1      
iter:   7  09:11:27  -5.86  -4.44  -637.557656    3      1      
iter:   8  09:13:45  -5.91  -4.35  -637.557824    3      1      
iter:   9  09:16:01  -6.42  -4.55  -637.557641    2      1      
iter:  10  09:18:20  -6.57  -4.49  -637.557710    2      1      
iter:  11  09:20:39  -6.81  -4.83  -637.557636    2      1      
iter:  12  09:22:58  -7.23  -4.72  -637.557875    2      1      
iter:  13  09:25:16  -7.30  -4.59  -637.557674    2      1      
iter:  14  09:27:34  -7.63  -4.92  -637.557693    2      1      

Converged after 14 iterations.

Dipole moment: (-59.239779, -42.721183, -0.343311) |e|*Ang

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

Kinetic:       +210.428138
Potential:     -423.050248
External:        +0.000000
XC:            -437.164413
Entropy (-ST):   -1.244747
Local:          +12.851203
--------------------------
Free energy:   -638.180067
Extrapolated:  -637.557693

Fermi level: -5.18782

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05886    0.04798
  0   319     -5.00509    0.03079
  0   320     -4.99890    0.02919
  0   321     -4.97730    0.02413

  1   318     -5.30465    0.33904
  1   319     -5.28427    0.32179
  1   320     -5.26463    0.30361
  1   321     -5.20471    0.24095


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00702    0.77337
  1 Mo    0.00000   -0.02391   -3.07207
  2 Mo    0.00000   -0.00340    2.34930
  3 O     2.47267    0.00107   -0.41007
  4 O    -2.47267    0.00107   -0.41007
  5 O     0.00000   -0.01754    2.31722
  6 O    -0.00000    0.00135   -3.03482
  7 Mo    0.00000   -0.18148   -0.17254
  8 Mo   -0.00000    0.05471   -0.15939
  9 O     2.62280    0.01833   -0.23540
 10 O    -2.62280    0.01833   -0.23540
 11 O     0.00000   -0.03287    2.20315
 12 O    -0.00000    0.00979    0.00642
 13 Mo    0.00000   -0.15670   -0.02985
 14 Mo    0.00000   -0.00271   -0.02195
 15 O    -0.01442    0.01722    0.03748
 16 O     0.01442    0.01722    0.03748
 17 O     0.00000   -0.09110    0.61958
 18 O     0.00000   -0.01698   -0.04226
 19 Mo   -0.00000    0.02771    0.04735
 20 Mo   -0.00000    0.08672   -1.51986
 21 O    -0.10772    0.15647    0.22747
 22 O     0.10772    0.15647    0.22747
 23 O    -0.00000    0.02695   -0.07577
 24 O     0.00000   -0.00308    0.76454
 25 Mo    0.00000   -0.00114   -3.10721
 26 Mo    0.00000   -0.00200    2.35922
 27 O     2.47657   -0.00049   -0.41122
 28 O    -2.47657   -0.00049   -0.41122
 29 O    -0.00000    0.00628    2.29852
 30 O     0.00000   -0.01763   -3.01329
 31 Mo   -0.00000    0.25914   -0.09202
 32 Mo    0.00000   -0.01402    0.02343
 33 O     2.61382   -0.03248   -0.25452
 34 O    -2.61382   -0.03248   -0.25452
 35 O    -0.00000    0.03292    2.21877
 36 O     0.00000   -0.04146    0.03522
 37 Mo   -0.00000    0.17428   -0.07501
 38 Mo    0.00000    0.00691   -0.02456
 39 O    -0.00898   -0.00978    0.03354
 40 O     0.00898   -0.00978    0.03354
 41 O     0.00000   -0.03740   -0.03452
 42 O     0.00000   -0.01677   -0.00394
 43 Mo    0.00000   -0.02421    0.09507
 44 Mo    0.00000    0.00275   -0.27854
 45 O    -0.17436   -0.19998    0.10841
 46 O     0.17436   -0.19998    0.10841
 47 O     0.00000   -0.03891   -0.00661
 48 O     0.00000   -0.00193    0.75826
 49 Mo   -0.00000    0.01637   -3.09065
 50 Mo   -0.00000    0.00416    2.34130
 51 O     2.47122    0.00020   -0.41277
 52 O    -2.47122    0.00020   -0.41277
 53 O    -0.00000    0.01824    2.31154
 54 O    -0.00000    0.00629   -3.00959
 55 Mo    0.00000   -0.02926    0.13075
 56 Mo    0.00000   -0.01460   -0.04195
 57 O     2.60246    0.02495   -0.26548
 58 O    -2.60246    0.02495   -0.26548
 59 O     0.00000   -0.07543    2.42890
 60 O     0.00000   -0.00038    0.01927
 61 Mo   -0.00000    0.00555   -0.03124
 62 Mo    0.00000    0.00185   -0.02327
 63 O     0.00132    0.00118    0.00290
 64 O    -0.00132    0.00118    0.00290
 65 O    -0.00000    0.05388   -0.08055
 66 O     0.00000   -0.00698    0.03540
 67 Mo   -0.00000    0.02118    0.02732
 68 Mo   -0.00000    0.06819    0.11553
 69 O    -0.00381    0.00416    0.00685
 70 O     0.00381    0.00416    0.00685
 71 O     0.00000   -0.02066   -0.02456
 72 N    -0.00000    2.39942    1.10486
 73 N     0.00000   -2.40086   -0.93549
 74 O    -0.00000    0.00841    0.34227

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.395699   27.566156    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.434202   28.001708    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.138718   24.638485    ( 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  09:45:52  -4.41   +inf  -637.568769    3      1      
iter:   2  09:48:09  -3.68  -3.10  -637.757788    3      1      
iter:   3  09:50:27  -4.01  -2.43  -637.557800    3      1      
iter:   4  09:52:46  -4.46  -3.45  -637.554661    3      1      
iter:   5  09:55:04  -5.04  -4.23  -637.554263    2      1      
iter:   6  09:57:22  -5.33  -4.38  -637.554293    3      1      
iter:   7  09:59:40  -5.67  -4.57  -637.554214    3      1      
iter:   8  10:01:59  -5.90  -4.49  -637.554358    3      1      
iter:   9  10:04:16  -6.10  -4.76  -637.554165    3      1      
iter:  10  10:06:32  -6.41  -4.57  -637.554241    2      1      
iter:  11  10:08:51  -6.91  -4.92  -637.554270    2      1      
iter:  12  10:11:08  -7.11  -4.86  -637.554213    2      1      
iter:  13  10:13:26  -7.28  -4.99  -637.554233    2      1      
iter:  14  10:15:44  -7.51  -5.08  -637.554235    2      1      

Converged after 14 iterations.

Dipole moment: (-59.239779, -42.721350, -0.345801) |e|*Ang

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

Kinetic:       +210.174446
Potential:     -422.845103
External:        +0.000000
XC:            -437.112851
Entropy (-ST):   -1.244736
Local:          +12.851641
--------------------------
Free energy:   -638.176603
Extrapolated:  -637.554235

Fermi level: -5.19012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06113    0.04797
  0   319     -5.00738    0.03079
  0   320     -5.00120    0.02919
  0   321     -4.97967    0.02415

  1   318     -5.30695    0.33904
  1   319     -5.28655    0.32177
  1   320     -5.26694    0.30362
  1   321     -5.20702    0.24095


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00701    0.77340
  1 Mo    0.00000   -0.02390   -3.07202
  2 Mo    0.00000   -0.00340    2.34924
  3 O     2.47262    0.00108   -0.41019
  4 O    -2.47262    0.00108   -0.41019
  5 O     0.00000   -0.01754    2.31713
  6 O    -0.00000    0.00134   -3.03509
  7 Mo    0.00000   -0.18147   -0.17283
  8 Mo   -0.00000    0.05469   -0.15950
  9 O     2.62275    0.01833   -0.23546
 10 O    -2.62275    0.01833   -0.23546
 11 O     0.00000   -0.03287    2.20313
 12 O    -0.00000    0.00993    0.00648
 13 Mo    0.00000   -0.15676   -0.02991
 14 Mo    0.00000   -0.00271   -0.02175
 15 O    -0.01443    0.01724    0.03760
 16 O     0.01443    0.01724    0.03760
 17 O     0.00000   -0.09070    0.61945
 18 O     0.00000   -0.01695   -0.04233
 19 Mo   -0.00000    0.02741    0.04779
 20 Mo   -0.00000    0.08654   -1.51877
 21 O    -0.10777    0.15646    0.22770
 22 O     0.10777    0.15646    0.22770
 23 O    -0.00000    0.02681   -0.07607
 24 O     0.00000   -0.00307    0.76458
 25 Mo    0.00000   -0.00115   -3.10717
 26 Mo    0.00000   -0.00201    2.35916
 27 O     2.47652   -0.00049   -0.41134
 28 O    -2.47652   -0.00049   -0.41134
 29 O    -0.00000    0.00628    2.29838
 30 O     0.00000   -0.01762   -3.01356
 31 Mo   -0.00000    0.25913   -0.09229
 32 Mo    0.00000   -0.01399    0.02322
 33 O     2.61377   -0.03248   -0.25456
 34 O    -2.61377   -0.03248   -0.25456
 35 O    -0.00000    0.03290    2.21869
 36 O     0.00000   -0.04149    0.03517
 37 Mo   -0.00000    0.17387   -0.07530
 38 Mo    0.00000    0.00692   -0.02443
 39 O    -0.00898   -0.00978    0.03369
 40 O     0.00898   -0.00978    0.03369
 41 O     0.00000   -0.03692   -0.03385
 42 O     0.00000   -0.01668   -0.00385
 43 Mo    0.00000   -0.02385    0.09544
 44 Mo    0.00000    0.00562   -0.25442
 45 O    -0.17532   -0.19918    0.10979
 46 O     0.17532   -0.19918    0.10979
 47 O     0.00000   -0.03869   -0.00715
 48 O     0.00000   -0.00192    0.75831
 49 Mo   -0.00000    0.01637   -3.09061
 50 Mo   -0.00000    0.00416    2.34125
 51 O     2.47117    0.00020   -0.41290
 52 O    -2.47117    0.00020   -0.41290
 53 O    -0.00000    0.01823    2.31144
 54 O    -0.00000    0.00628   -3.00984
 55 Mo    0.00000   -0.02925    0.13044
 56 Mo    0.00000   -0.01461   -0.04206
 57 O     2.60240    0.02496   -0.26553
 58 O    -2.60240    0.02496   -0.26553
 59 O     0.00000   -0.07542    2.42876
 60 O     0.00000   -0.00041    0.01924
 61 Mo   -0.00000    0.00552   -0.03114
 62 Mo    0.00000    0.00183   -0.02317
 63 O     0.00137    0.00116    0.00304
 64 O    -0.00137    0.00116    0.00304
 65 O    -0.00000    0.05407   -0.08089
 66 O     0.00000   -0.00696    0.03554
 67 Mo   -0.00000    0.02122    0.02834
 68 Mo   -0.00000    0.06665    0.11604
 69 O    -0.00300    0.00467    0.00586
 70 O     0.00300    0.00467    0.00586
 71 O     0.00000   -0.02099   -0.02517
 72 N    -0.00000    2.56503    1.17728
 73 N     0.00000   -2.55074   -1.00618
 74 O     0.00000    0.00133    0.31736

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.394021   27.565579    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.433193   28.002649    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.140466   24.638855    ( 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  10:35:46  -4.50   +inf  -637.561652    3      1      
iter:   2  10:38:03  -3.82  -3.18  -637.692715    3      1      
iter:   3  10:40:22  -4.15  -2.50  -637.553392    3      1      
iter:   4  10:42:41  -4.62  -3.54  -637.551242    3      1      
iter:   5  10:45:02  -5.20  -4.27  -637.550866    3      1      
iter:   6  10:47:20  -5.45  -4.41  -637.550931    3      1      
iter:   7  10:49:39  -5.80  -4.61  -637.550855    2      1      
iter:   8  10:51:58  -6.03  -4.53  -637.550939    3      1      
iter:   9  10:54:16  -6.22  -4.92  -637.550844    3      1      
iter:  10  10:56:34  -6.51  -4.73  -637.550896    2      1      
iter:  11  10:58:50  -6.98  -4.95  -637.550880    2      1      
iter:  12  11:01:07  -7.22  -4.96  -637.550826    2      1      
iter:  13  11:03:24  -7.42  -4.90  -637.550896    2      1      

Converged after 13 iterations.

Dipole moment: (-59.239798, -42.721556, -0.345265) |e|*Ang

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

Kinetic:       +209.930263
Potential:     -422.645379
External:        +0.000000
XC:            -437.065668
Entropy (-ST):   -1.244713
Local:          +12.852245
--------------------------
Free energy:   -638.173252
Extrapolated:  -637.550896

Fermi level: -5.18984

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06076    0.04794
  0   319     -5.00707    0.03078
  0   320     -5.00095    0.02919
  0   321     -4.97947    0.02416

  1   318     -5.30670    0.33907
  1   319     -5.28625    0.32176
  1   320     -5.26671    0.30367
  1   321     -5.20665    0.24086


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00701    0.77323
  1 Mo    0.00000   -0.02389   -3.07275
  2 Mo    0.00000   -0.00340    2.34823
  3 O     2.47236    0.00107   -0.41058
  4 O    -2.47236    0.00107   -0.41058
  5 O     0.00000   -0.01755    2.31697
  6 O    -0.00000    0.00135   -3.03536
  7 Mo    0.00000   -0.18146   -0.17301
  8 Mo   -0.00000    0.05470   -0.15975
  9 O     2.62278    0.01834   -0.23562
 10 O    -2.62278    0.01834   -0.23562
 11 O     0.00000   -0.03285    2.20307
 12 O    -0.00000    0.01000    0.00659
 13 Mo    0.00000   -0.15689   -0.03001
 14 Mo    0.00000   -0.00271   -0.02184
 15 O    -0.01433    0.01721    0.03754
 16 O     0.01433    0.01721    0.03754
 17 O     0.00000   -0.09035    0.61919
 18 O     0.00000   -0.01691   -0.04218
 19 Mo   -0.00000    0.02772    0.04901
 20 Mo   -0.00000    0.08597   -1.51617
 21 O    -0.10793    0.15641    0.22834
 22 O     0.10793    0.15641    0.22834
 23 O    -0.00000    0.02689   -0.07543
 24 O     0.00000   -0.00308    0.76440
 25 Mo    0.00000   -0.00117   -3.10789
 26 Mo    0.00000   -0.00201    2.35814
 27 O     2.47627   -0.00050   -0.41173
 28 O    -2.47627   -0.00050   -0.41173
 29 O    -0.00000    0.00628    2.29820
 30 O     0.00000   -0.01762   -3.01381
 31 Mo   -0.00000    0.25914   -0.09248
 32 Mo    0.00000   -0.01400    0.02302
 33 O     2.61379   -0.03248   -0.25472
 34 O    -2.61379   -0.03248   -0.25472
 35 O    -0.00000    0.03293    2.21873
 36 O     0.00000   -0.04147    0.03522
 37 Mo   -0.00000    0.17354   -0.07568
 38 Mo    0.00000    0.00701   -0.02477
 39 O    -0.00889   -0.00974    0.03368
 40 O     0.00889   -0.00974    0.03368
 41 O     0.00000   -0.03638   -0.03335
 42 O     0.00000   -0.01678   -0.00393
 43 Mo    0.00000   -0.02389    0.09675
 44 Mo    0.00000    0.00714   -0.23500
 45 O    -0.17618   -0.19859    0.11154
 46 O     0.17618   -0.19859    0.11154
 47 O     0.00000   -0.03925   -0.00617
 48 O     0.00000   -0.00192    0.75815
 49 Mo   -0.00000    0.01638   -3.09135
 50 Mo   -0.00000    0.00416    2.34021
 51 O     2.47092    0.00021   -0.41329
 52 O    -2.47092    0.00021   -0.41329
 53 O    -0.00000    0.01824    2.31127
 54 O    -0.00000    0.00627   -3.01011
 55 Mo    0.00000   -0.02927    0.13030
 56 Mo    0.00000   -0.01462   -0.04225
 57 O     2.60245    0.02495   -0.26568
 58 O    -2.60245    0.02495   -0.26568
 59 O     0.00000   -0.07546    2.42884
 60 O     0.00000   -0.00039    0.01934
 61 Mo   -0.00000    0.00555   -0.03120
 62 Mo    0.00000    0.00173   -0.02345
 63 O     0.00140    0.00117    0.00297
 64 O    -0.00140    0.00117    0.00297
 65 O    -0.00000    0.05423   -0.08116
 66 O     0.00000   -0.00679    0.03530
 67 Mo   -0.00000    0.02115    0.03001
 68 Mo   -0.00000    0.06575    0.11764
 69 O    -0.00264    0.00513    0.00527
 70 O     0.00264    0.00513    0.00527
 71 O     0.00000   -0.02086   -0.02430
 72 N    -0.00000    2.70064    1.24153
 73 N     0.00000   -2.67335   -1.06405
 74 O     0.00000   -0.00210    0.29841

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.392351   27.564985    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.432179   28.003571    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.142212   24.639224    ( 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  11:23:10  -4.50   +inf  -637.552332    3      1      
iter:   2  11:25:29  -4.16  -3.34  -637.594668    3      1      
iter:   3  11:27:47  -4.45  -2.73  -637.551810    3      1      
iter:   4  11:30:05  -4.84  -3.43  -637.547638    3      1      
iter:   5  11:32:23  -5.41  -4.30  -637.547272    3      1      
iter:   6  11:34:41  -5.63  -4.40  -637.547390    3      1      
iter:   7  11:36:58  -6.06  -4.62  -637.547305    2      1      
iter:   8  11:39:16  -6.11  -4.53  -637.547591    3      1      
iter:   9  11:41:32  -6.42  -4.42  -637.547320    3      1      
iter:  10  11:43:48  -6.68  -4.72  -637.547353    2      1      
iter:  11  11:46:05  -7.07  -4.96  -637.547338    2      1      
iter:  12  11:48:21  -7.35  -4.96  -637.547311    2      1      
iter:  13  11:50:37  -7.55  -4.95  -637.547377    2      1      

Converged after 13 iterations.

Dipole moment: (-59.239798, -42.721762, -0.345682) |e|*Ang

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

Kinetic:       +209.710181
Potential:     -422.467317
External:        +0.000000
XC:            -437.020703
Entropy (-ST):   -1.244695
Local:          +12.852809
--------------------------
Free energy:   -638.169725
Extrapolated:  -637.547377

Fermi level: -5.19029

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06117    0.04793
  0   319     -5.00751    0.03078
  0   320     -5.00141    0.02920
  0   321     -4.97997    0.02418

  1   318     -5.30717    0.33908
  1   319     -5.28671    0.32176
  1   320     -5.26718    0.30369
  1   321     -5.20706    0.24082


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00701    0.77330
  1 Mo    0.00000   -0.02388   -3.07290
  2 Mo    0.00000   -0.00340    2.34803
  3 O     2.47230    0.00108   -0.41063
  4 O    -2.47230    0.00108   -0.41063
  5 O     0.00000   -0.01754    2.31693
  6 O    -0.00000    0.00135   -3.03535
  7 Mo    0.00000   -0.18146   -0.17289
  8 Mo   -0.00000    0.05470   -0.15982
  9 O     2.62286    0.01834   -0.23554
 10 O    -2.62286    0.01834   -0.23554
 11 O     0.00000   -0.03285    2.20318
 12 O    -0.00000    0.01002    0.00653
 13 Mo    0.00000   -0.15695   -0.02988
 14 Mo    0.00000   -0.00271   -0.02169
 15 O    -0.01433    0.01719    0.03761
 16 O     0.01433    0.01719    0.03761
 17 O     0.00000   -0.09003    0.61943
 18 O     0.00000   -0.01688   -0.04217
 19 Mo   -0.00000    0.02759    0.04919
 20 Mo   -0.00000    0.08548   -1.51557
 21 O    -0.10805    0.15638    0.22829
 22 O     0.10805    0.15638    0.22829
 23 O    -0.00000    0.02680   -0.07567
 24 O     0.00000   -0.00308    0.76448
 25 Mo    0.00000   -0.00117   -3.10803
 26 Mo    0.00000   -0.00201    2.35795
 27 O     2.47622   -0.00050   -0.41178
 28 O    -2.47622   -0.00050   -0.41178
 29 O    -0.00000    0.00628    2.29820
 30 O     0.00000   -0.01761   -3.01381
 31 Mo   -0.00000    0.25915   -0.09234
 32 Mo    0.00000   -0.01398    0.02303
 33 O     2.61387   -0.03247   -0.25467
 34 O    -2.61387   -0.03247   -0.25467
 35 O    -0.00000    0.03293    2.21888
 36 O     0.00000   -0.04146    0.03527
 37 Mo   -0.00000    0.17323   -0.07571
 38 Mo    0.00000    0.00698   -0.02457
 39 O    -0.00887   -0.00972    0.03380
 40 O     0.00887   -0.00972    0.03380
 41 O     0.00000   -0.03592   -0.03259
 42 O     0.00000   -0.01681   -0.00399
 43 Mo    0.00000   -0.02370    0.09674
 44 Mo    0.00000    0.00977   -0.21662
 45 O    -0.17707   -0.19787    0.11246
 46 O     0.17707   -0.19787    0.11246
 47 O     0.00000   -0.03921   -0.00660
 48 O     0.00000   -0.00193    0.75823
 49 Mo   -0.00000    0.01637   -3.09149
 50 Mo   -0.00000    0.00416    2.34003
 51 O     2.47086    0.00021   -0.41334
 52 O    -2.47086    0.00021   -0.41334
 53 O    -0.00000    0.01823    2.31122
 54 O    -0.00000    0.00626   -3.01011
 55 Mo    0.00000   -0.02927    0.13043
 56 Mo    0.00000   -0.01464   -0.04229
 57 O     2.60253    0.02496   -0.26562
 58 O    -2.60253    0.02496   -0.26562
 59 O     0.00000   -0.07546    2.42903
 60 O     0.00000   -0.00033    0.01928
 61 Mo   -0.00000    0.00550   -0.03090
 62 Mo    0.00000    0.00177   -0.02323
 63 O     0.00143    0.00118    0.00309
 64 O    -0.00143    0.00118    0.00309
 65 O    -0.00000    0.05444   -0.08108
 66 O     0.00000   -0.00672    0.03525
 67 Mo   -0.00000    0.02121    0.03051
 68 Mo   -0.00000    0.06450    0.11771
 69 O    -0.00201    0.00553    0.00406
 70 O     0.00201    0.00553    0.00406
 71 O     0.00000   -0.02105   -0.02485
 72 N    -0.00000    2.83072    1.30343
 73 N     0.00000   -2.79682   -1.12642
 74 O     0.00000   -0.01176    0.27647

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.390757   27.564014    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.431248   28.003741    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.143415   24.639622    ( 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  12:13:31  -4.58   +inf  -637.548036    3      1      
iter:   2  12:15:52  -4.23  -3.36  -637.577035    3      1      
iter:   3  12:18:10  -4.48  -2.80  -637.550864    3      1      
iter:   4  12:20:27  -4.91  -3.35  -637.544216    3      1      
iter:   5  12:22:47  -5.44  -4.34  -637.543905    3      1      
iter:   6  12:25:04  -5.71  -4.44  -637.544026    3      1      
iter:   7  12:27:22  -6.13  -4.67  -637.543950    2      1      
iter:   8  12:29:41  -6.05  -4.58  -637.544570    2      1      
iter:   9  12:31:57  -6.33  -4.07  -637.543983    3      1      
iter:  10  12:34:16  -6.80  -4.80  -637.543993    2      1      
iter:  11  12:36:35  -7.12  -5.00  -637.543988    2      1      
iter:  12  12:38:52  -7.36  -5.06  -637.543955    2      1      
iter:  13  12:41:10  -7.65  -4.98  -637.544028    2      1      

Converged after 13 iterations.

Dipole moment: (-59.239802, -42.721893, -0.346479) |e|*Ang

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

Kinetic:       +209.509538
Potential:     -422.304839
External:        +0.000000
XC:            -436.979869
Entropy (-ST):   -1.244689
Local:          +12.853487
--------------------------
Free energy:   -638.166372
Extrapolated:  -637.544028

Fermi level: -5.19108

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06194    0.04792
  0   319     -5.00829    0.03078
  0   320     -5.00222    0.02920
  0   321     -4.98082    0.02419

  1   318     -5.30797    0.33909
  1   319     -5.28749    0.32175
  1   320     -5.26799    0.30370
  1   321     -5.20783    0.24080


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00701    0.77333
  1 Mo    0.00000   -0.02387   -3.07300
  2 Mo    0.00000   -0.00341    2.34791
  3 O     2.47225    0.00107   -0.41068
  4 O    -2.47225    0.00107   -0.41068
  5 O     0.00000   -0.01753    2.31682
  6 O    -0.00000    0.00135   -3.03538
  7 Mo    0.00000   -0.18147   -0.17278
  8 Mo   -0.00000    0.05469   -0.15988
  9 O     2.62288    0.01834   -0.23551
 10 O    -2.62288    0.01834   -0.23551
 11 O     0.00000   -0.03284    2.20329
 12 O    -0.00000    0.01005    0.00659
 13 Mo    0.00000   -0.15699   -0.02979
 14 Mo    0.00000   -0.00271   -0.02159
 15 O    -0.01433    0.01718    0.03766
 16 O     0.01433    0.01718    0.03766
 17 O     0.00000   -0.08982    0.61953
 18 O     0.00000   -0.01686   -0.04217
 19 Mo   -0.00000    0.02749    0.04933
 20 Mo   -0.00000    0.08522   -1.51526
 21 O    -0.10814    0.15637    0.22830
 22 O     0.10814    0.15637    0.22830
 23 O    -0.00000    0.02671   -0.07594
 24 O     0.00000   -0.00307    0.76453
 25 Mo    0.00000   -0.00118   -3.10812
 26 Mo    0.00000   -0.00201    2.35783
 27 O     2.47616   -0.00050   -0.41183
 28 O    -2.47616   -0.00050   -0.41183
 29 O    -0.00000    0.00628    2.29811
 30 O     0.00000   -0.01760   -3.01386
 31 Mo   -0.00000    0.25916   -0.09223
 32 Mo    0.00000   -0.01397    0.02303
 33 O     2.61388   -0.03247   -0.25464
 34 O    -2.61388   -0.03247   -0.25464
 35 O    -0.00000    0.03293    2.21895
 36 O     0.00000   -0.04145    0.03535
 37 Mo   -0.00000    0.17296   -0.07577
 38 Mo    0.00000    0.00697   -0.02445
 39 O    -0.00886   -0.00971    0.03390
 40 O     0.00886   -0.00971    0.03390
 41 O     0.00000   -0.03563   -0.03183
 42 O     0.00000   -0.01683   -0.00400
 43 Mo    0.00000   -0.02353    0.09672
 44 Mo    0.00000    0.01244   -0.19687
 45 O    -0.17778   -0.19721    0.11316
 46 O     0.17778   -0.19721    0.11316
 47 O     0.00000   -0.03918   -0.00696
 48 O     0.00000   -0.00193    0.75827
 49 Mo   -0.00000    0.01637   -3.09159
 50 Mo   -0.00000    0.00416    2.33991
 51 O     2.47081    0.00021   -0.41338
 52 O    -2.47081    0.00021   -0.41338
 53 O    -0.00000    0.01823    2.31111
 54 O    -0.00000    0.00626   -3.01016
 55 Mo    0.00000   -0.02927    0.13054
 56 Mo    0.00000   -0.01465   -0.04232
 57 O     2.60254    0.02496   -0.26558
 58 O    -2.60254    0.02496   -0.26558
 59 O     0.00000   -0.07546    2.42910
 60 O     0.00000   -0.00031    0.01932
 61 Mo   -0.00000    0.00551   -0.03073
 62 Mo    0.00000    0.00178   -0.02310
 63 O     0.00145    0.00118    0.00317
 64 O    -0.00145    0.00118    0.00317
 65 O    -0.00000    0.05461   -0.08112
 66 O     0.00000   -0.00665    0.03523
 67 Mo   -0.00000    0.02118    0.03090
 68 Mo   -0.00000    0.06364    0.11776
 69 O    -0.00166    0.00572    0.00342
 70 O     0.00166    0.00572    0.00342
 71 O     0.00000   -0.02115   -0.02520
 72 N    -0.00000    2.94401    1.35478
 73 N     0.00000   -2.90999   -1.18326
 74 O     0.00000   -0.02270    0.25289

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.389072   27.562872    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.430370   28.003710    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.144434   24.640034    ( 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  13:03:48  -4.56   +inf  -637.543310    3      1      
iter:   2  13:06:05  -4.32  -3.37  -637.562093    3      1      
iter:   3  13:08:24  -4.52  -2.90  -637.549927    3      1      
iter:   4  13:10:41  -4.99  -3.24  -637.540294    3      1      
iter:   5  13:12:58  -5.47  -4.32  -637.539984    3      1      
iter:   6  13:15:16  -5.73  -4.39  -637.540119    3      1      
iter:   7  13:17:32  -6.11  -4.63  -637.540032    2      1      
iter:   8  13:19:50  -6.08  -4.55  -637.540535    3      1      
iter:   9  13:22:09  -6.38  -4.14  -637.540060    3      1      
iter:  10  13:24:25  -6.74  -4.73  -637.540076    2      1      
iter:  11  13:26:44  -7.07  -4.98  -637.540065    2      1      
iter:  12  13:29:03  -7.34  -5.03  -637.540036    2      1      
iter:  13  13:31:20  -7.64  -4.97  -637.540118    2      1      

Converged after 13 iterations.

Dipole moment: (-59.239808, -42.722007, -0.346822) |e|*Ang

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

Kinetic:       +209.287608
Potential:     -422.124663
External:        +0.000000
XC:            -436.934929
Entropy (-ST):   -1.244682
Local:          +12.854207
--------------------------
Free energy:   -638.162459
Extrapolated:  -637.540118

Fermi level: -5.19145

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06228    0.04791
  0   319     -5.00866    0.03077
  0   320     -5.00262    0.02921
  0   321     -4.98125    0.02420

  1   318     -5.30834    0.33909
  1   319     -5.28785    0.32174
  1   320     -5.26838    0.30372
  1   321     -5.20818    0.24077


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00701    0.77339
  1 Mo    0.00000   -0.02386   -3.07302
  2 Mo    0.00000   -0.00341    2.34791
  3 O     2.47218    0.00108   -0.41066
  4 O    -2.47218    0.00108   -0.41066
  5 O     0.00000   -0.01753    2.31678
  6 O    -0.00000    0.00135   -3.03546
  7 Mo    0.00000   -0.18147   -0.17288
  8 Mo   -0.00000    0.05469   -0.16000
  9 O     2.62289    0.01835   -0.23556
 10 O    -2.62289    0.01835   -0.23556
 11 O     0.00000   -0.03283    2.20331
 12 O    -0.00000    0.01008    0.00663
 13 Mo    0.00000   -0.15703   -0.02976
 14 Mo    0.00000   -0.00270   -0.02161
 15 O    -0.01432    0.01718    0.03760
 16 O     0.01432    0.01718    0.03760
 17 O     0.00000   -0.08967    0.61965
 18 O     0.00000   -0.01684   -0.04226
 19 Mo   -0.00000    0.02739    0.04934
 20 Mo   -0.00000    0.08495   -1.51502
 21 O    -0.10820    0.15637    0.22811
 22 O     0.10820    0.15637    0.22811
 23 O    -0.00000    0.02663   -0.07594
 24 O     0.00000   -0.00307    0.76459
 25 Mo    0.00000   -0.00118   -3.10813
 26 Mo    0.00000   -0.00201    2.35783
 27 O     2.47610   -0.00050   -0.41181
 28 O    -2.47610   -0.00050   -0.41181
 29 O    -0.00000    0.00628    2.29810
 30 O     0.00000   -0.01760   -3.01394
 31 Mo   -0.00000    0.25916   -0.09233
 32 Mo    0.00000   -0.01396    0.02294
 33 O     2.61389   -0.03247   -0.25469
 34 O    -2.61389   -0.03247   -0.25469
 35 O    -0.00000    0.03292    2.21897
 36 O     0.00000   -0.04146    0.03540
 37 Mo   -0.00000    0.17271   -0.07590
 38 Mo    0.00000    0.00696   -0.02450
 39 O    -0.00885   -0.00970    0.03387
 40 O     0.00885   -0.00970    0.03387
 41 O     0.00000   -0.03538   -0.03110
 42 O     0.00000   -0.01684   -0.00401
 43 Mo    0.00000   -0.02337    0.09661
 44 Mo    0.00000    0.01446   -0.17702
 45 O    -0.17847   -0.19659    0.11353
 46 O     0.17847   -0.19659    0.11353
 47 O     0.00000   -0.03909   -0.00720
 48 O     0.00000   -0.00193    0.75834
 49 Mo   -0.00000    0.01637   -3.09161
 50 Mo   -0.00000    0.00416    2.33990
 51 O     2.47074    0.00021   -0.41336
 52 O    -2.47074    0.00021   -0.41336
 53 O    -0.00000    0.01822    2.31106
 54 O    -0.00000    0.00626   -3.01023
 55 Mo    0.00000   -0.02927    0.13044
 56 Mo    0.00000   -0.01466   -0.04243
 57 O     2.60255    0.02496   -0.26563
 58 O    -2.60255    0.02496   -0.26563
 59 O     0.00000   -0.07545    2.42914
 60 O     0.00000   -0.00028    0.01935
 61 Mo   -0.00000    0.00555   -0.03066
 62 Mo    0.00000    0.00179   -0.02312
 63 O     0.00148    0.00118    0.00315
 64 O    -0.00148    0.00118    0.00315
 65 O    -0.00000    0.05477   -0.08113
 66 O     0.00000   -0.00663    0.03524
 67 Mo   -0.00000    0.02114    0.03120
 68 Mo   -0.00000    0.06294    0.11777
 69 O    -0.00140    0.00578    0.00260
 70 O     0.00140    0.00578    0.00260
 71 O     0.00000   -0.02126   -0.02543
 72 N    -0.00000    3.06160    1.40590
 73 N     0.00000   -3.03544   -1.24357
 74 O     0.00000   -0.03157    0.22937

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.387386   27.561731    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.429493   28.003684    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.145458   24.640447    ( 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  13:51:50  -4.56   +inf  -637.537967    3      1      
iter:   2  13:54:07  -4.45  -3.37  -637.547100    3      1      
iter:   3  13:56:26  -4.59  -3.08  -637.548039    3      1      
iter:   4  13:58:42  -5.12  -3.18  -637.536147    2      1      
iter:   5  14:01:00  -5.61  -4.34  -637.535899    3      1      
iter:   6  14:03:19  -5.81  -4.39  -637.536034    3      1      
iter:   7  14:05:34  -6.16  -4.63  -637.535946    2      1      
iter:   8  14:07:52  -6.25  -4.54  -637.536109    3      1      
iter:   9  14:10:10  -6.65  -4.62  -637.535964    2      1      
iter:  10  14:12:26  -6.82  -4.72  -637.535997    2      1      
iter:  11  14:14:43  -7.02  -5.01  -637.535945    2      1      
iter:  12  14:17:00  -7.44  -4.90  -637.536060    2      1      

Converged after 12 iterations.

Dipole moment: (-59.239821, -42.722102, -0.347188) |e|*Ang

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

Kinetic:       +209.060040
Potential:     -421.939490
External:        +0.000000
XC:            -436.889207
Entropy (-ST):   -1.244635
Local:          +12.854914
--------------------------
Free energy:   -638.158377
Extrapolated:  -637.536060

Fermi level: -5.19196

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06268    0.04786
  0   319     -5.00914    0.03077
  0   320     -5.00320    0.02923
  0   321     -4.98184    0.02422

  1   318     -5.30889    0.33912
  1   319     -5.28830    0.32169
  1   320     -5.26898    0.30381
  1   321     -5.20859    0.24065


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00701    0.77339
  1 Mo    0.00000   -0.02385   -3.07322
  2 Mo    0.00000   -0.00341    2.34746
  3 O     2.47190    0.00107   -0.41077
  4 O    -2.47190    0.00107   -0.41077
  5 O     0.00000   -0.01753    2.31665
  6 O    -0.00000    0.00134   -3.03567
  7 Mo    0.00000   -0.18148   -0.17332
  8 Mo   -0.00000    0.05469   -0.16043
  9 O     2.62287    0.01835   -0.23570
 10 O    -2.62287    0.01835   -0.23570
 11 O     0.00000   -0.03282    2.20319
 12 O    -0.00000    0.01011    0.00663
 13 Mo    0.00000   -0.15706   -0.02976
 14 Mo    0.00000   -0.00270   -0.02162
 15 O    -0.01426    0.01720    0.03753
 16 O     0.01426    0.01720    0.03753
 17 O     0.00000   -0.08951    0.61949
 18 O     0.00000   -0.01683   -0.04239
 19 Mo   -0.00000    0.02718    0.04931
 20 Mo   -0.00000    0.08477   -1.51427
 21 O    -0.10817    0.15638    0.22807
 22 O     0.10817    0.15638    0.22807
 23 O    -0.00000    0.02661   -0.07532
 24 O     0.00000   -0.00307    0.76460
 25 Mo    0.00000   -0.00119   -3.10833
 26 Mo    0.00000   -0.00201    2.35739
 27 O     2.47583   -0.00051   -0.41192
 28 O    -2.47583   -0.00051   -0.41192
 29 O    -0.00000    0.00629    2.29800
 30 O     0.00000   -0.01759   -3.01416
 31 Mo   -0.00000    0.25916   -0.09278
 32 Mo    0.00000   -0.01396    0.02254
 33 O     2.61386   -0.03247   -0.25483
 34 O    -2.61386   -0.03247   -0.25483
 35 O    -0.00000    0.03292    2.21888
 36 O     0.00000   -0.04145    0.03543
 37 Mo   -0.00000    0.17243   -0.07604
 38 Mo    0.00000    0.00697   -0.02467
 39 O    -0.00879   -0.00969    0.03386
 40 O     0.00879   -0.00969    0.03386
 41 O     0.00000   -0.03509   -0.03041
 42 O     0.00000   -0.01683   -0.00404
 43 Mo    0.00000   -0.02313    0.09651
 44 Mo    0.00000    0.01587   -0.15667
 45 O    -0.17911   -0.19602    0.11418
 46 O     0.17911   -0.19602    0.11418
 47 O     0.00000   -0.03913   -0.00703
 48 O     0.00000   -0.00193    0.75835
 49 Mo   -0.00000    0.01638   -3.09180
 50 Mo   -0.00000    0.00417    2.33946
 51 O     2.47047    0.00022   -0.41348
 52 O    -2.47047    0.00022   -0.41348
 53 O    -0.00000    0.01822    2.31092
 54 O    -0.00000    0.00625   -3.01046
 55 Mo    0.00000   -0.02926    0.12999
 56 Mo    0.00000   -0.01468   -0.04283
 57 O     2.60252    0.02496   -0.26578
 58 O    -2.60252    0.02496   -0.26578
 59 O     0.00000   -0.07545    2.42904
 60 O     0.00000   -0.00026    0.01933
 61 Mo   -0.00000    0.00561   -0.03061
 62 Mo    0.00000    0.00177   -0.02320
 63 O     0.00158    0.00115    0.00317
 64 O    -0.00158    0.00115    0.00317
 65 O    -0.00000    0.05493   -0.08138
 66 O     0.00000   -0.00658    0.03522
 67 Mo   -0.00000    0.02112    0.03143
 68 Mo   -0.00000    0.06226    0.11832
 69 O    -0.00113    0.00586    0.00187
 70 O     0.00113    0.00586    0.00187
 71 O     0.00000   -0.02130   -0.02516
 72 N    -0.00000    3.17500    1.45401
 73 N     0.00000   -3.16116   -1.30357
 74 O     0.00000   -0.04011    0.20608

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.386143   27.559720    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.428386   28.002906    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.146209   24.641528    ( 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  14:39:45  -4.50   +inf  -637.533691    3      1      
iter:   2  14:42:04  -4.20  -3.25  -637.591966    3      1      
iter:   3  14:44:22  -4.30  -2.78  -637.537045    2      1      
iter:   4  14:46:43  -4.97  -3.23  -637.534014    3      1      
iter:   5  14:49:00  -5.41  -4.33  -637.533536    3      1      
iter:   6  14:51:17  -5.74  -4.30  -637.533813    3      1      
iter:   7  14:53:35  -6.18  -4.66  -637.533709    2      1      
iter:   8  14:55:53  -6.49  -4.64  -637.533814    3      1      
iter:   9  14:58:10  -6.62  -5.00  -637.533864    2      1      
iter:  10  15:00:27  -7.17  -4.84  -637.533695    2      1      
iter:  11  15:02:46  -7.10  -4.61  -637.533798    2      1      
iter:  12  15:05:02  -7.29  -5.14  -637.533785    2      1      
iter:  13  15:07:20  -7.74  -5.19  -637.533811    2      1      

Converged after 13 iterations.

Dipole moment: (-59.239817, -42.722113, -0.351164) |e|*Ang

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

Kinetic:       +208.861062
Potential:     -421.778510
External:        +0.000000
XC:            -436.850947
Entropy (-ST):   -1.244751
Local:          +12.856960
--------------------------
Free energy:   -638.156187
Extrapolated:  -637.533811

Fermi level: -5.19538

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06631    0.04794
  0   319     -5.01260    0.03078
  0   320     -5.00650    0.02919
  0   321     -4.98531    0.02423

  1   318     -5.31223    0.33905
  1   319     -5.29180    0.32176
  1   320     -5.27223    0.30364
  1   321     -5.21220    0.24087


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00701    0.77356
  1 Mo    0.00000   -0.02384   -3.07266
  2 Mo    0.00000   -0.00340    2.34850
  3 O     2.47245    0.00108   -0.41053
  4 O    -2.47245    0.00108   -0.41053
  5 O     0.00000   -0.01753    2.31701
  6 O    -0.00000    0.00134   -3.03511
  7 Mo    0.00000   -0.18146   -0.17307
  8 Mo   -0.00000    0.05471   -0.16011
  9 O     2.62288    0.01835   -0.23556
 10 O    -2.62288    0.01835   -0.23556
 11 O     0.00000   -0.03284    2.20307
 12 O    -0.00000    0.01020    0.00661
 13 Mo    0.00000   -0.15704   -0.02977
 14 Mo    0.00000   -0.00270   -0.02163
 15 O    -0.01436    0.01717    0.03756
 16 O     0.01436    0.01717    0.03756
 17 O     0.00000   -0.08941    0.61973
 18 O     0.00000   -0.01684   -0.04256
 19 Mo   -0.00000    0.02716    0.04961
 20 Mo   -0.00000    0.08501   -1.51422
 21 O    -0.10844    0.15634    0.22776
 22 O     0.10844    0.15634    0.22776
 23 O    -0.00000    0.02637   -0.07727
 24 O     0.00000   -0.00307    0.76477
 25 Mo    0.00000   -0.00120   -3.10775
 26 Mo    0.00000   -0.00201    2.35843
 27 O     2.47636   -0.00050   -0.41169
 28 O    -2.47636   -0.00050   -0.41169
 29 O    -0.00000    0.00629    2.29833
 30 O     0.00000   -0.01762   -3.01359
 31 Mo   -0.00000    0.25916   -0.09251
 32 Mo    0.00000   -0.01395    0.02284
 33 O     2.61386   -0.03246   -0.25468
 34 O    -2.61386   -0.03246   -0.25468
 35 O    -0.00000    0.03290    2.21873
 36 O     0.00000   -0.04147    0.03535
 37 Mo   -0.00000    0.17205   -0.07620
 38 Mo    0.00000    0.00695   -0.02444
 39 O    -0.00887   -0.00970    0.03385
 40 O     0.00887   -0.00970    0.03385
 41 O     0.00000   -0.03496   -0.02892
 42 O     0.00000   -0.01689   -0.00433
 43 Mo    0.00000   -0.02301    0.09667
 44 Mo   -0.00000    0.01836   -0.10216
 45 O    -0.18011   -0.19495    0.11457
 46 O     0.18011   -0.19495    0.11457
 47 O     0.00000   -0.03856   -0.00876
 48 O     0.00000   -0.00193    0.75851
 49 Mo   -0.00000    0.01637   -3.09123
 50 Mo   -0.00000    0.00416    2.34051
 51 O     2.47101    0.00020   -0.41324
 52 O    -2.47101    0.00020   -0.41324
 53 O    -0.00000    0.01822    2.31128
 54 O    -0.00000    0.00628   -3.00988
 55 Mo    0.00000   -0.02928    0.13022
 56 Mo    0.00000   -0.01470   -0.04255
 57 O     2.60252    0.02496   -0.26564
 58 O    -2.60252    0.02496   -0.26564
 59 O     0.00000   -0.07543    2.42891
 60 O     0.00000   -0.00031    0.01927
 61 Mo   -0.00000    0.00577   -0.03055
 62 Mo    0.00000    0.00183   -0.02310
 63 O     0.00146    0.00119    0.00312
 64 O    -0.00146    0.00119    0.00312
 65 O    -0.00000    0.05505   -0.08128
 66 O     0.00000   -0.00650    0.03509
 67 Mo   -0.00000    0.02074    0.03246
 68 Mo   -0.00000    0.06139    0.11777
 69 O    -0.00146    0.00537    0.00152
 70 O     0.00146    0.00537    0.00152
 71 O     0.00000   -0.02149   -0.02694
 72 N    -0.00000    3.23283    1.47500
 73 N     0.00000   -3.22984   -1.34006
 74 O     0.00000   -0.05029    0.14421

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.384841   27.557738    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.427327   28.002184    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.146985   24.642552    ( 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  15:30:15  -4.52   +inf  -637.537485    3      1      
iter:   2  15:32:32  -4.05  -3.28  -637.600730    3      1      
iter:   3  15:34:51  -4.42  -2.65  -637.534688    3      1      
iter:   4  15:37:08  -4.78  -3.46  -637.531294    3      1      
iter:   5  15:39:26  -5.32  -4.34  -637.530955    3      1      
iter:   6  15:41:44  -5.56  -4.37  -637.531140    3      1      
iter:   7  15:44:02  -6.05  -4.70  -637.531071    2      1      
iter:   8  15:46:20  -6.18  -4.59  -637.531313    2      1      
iter:   9  15:48:36  -6.49  -4.53  -637.531086    2      1      
iter:  10  15:50:54  -6.81  -4.82  -637.531120    2      1      
iter:  11  15:53:11  -7.00  -5.06  -637.531118    2      1      
iter:  12  15:55:27  -7.20  -5.06  -637.531094    2      1      
iter:  13  15:57:44  -7.53  -5.01  -637.531146    2      1      

Converged after 13 iterations.

Dipole moment: (-59.239830, -42.722258, -0.351724) |e|*Ang

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

Kinetic:       +208.630179
Potential:     -421.589837
External:        +0.000000
XC:            -436.808180
Entropy (-ST):   -1.244742
Local:          +12.859063
--------------------------
Free energy:   -638.153517
Extrapolated:  -637.531146

Fermi level: -5.19603

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06693    0.04793
  0   319     -5.01324    0.03078
  0   320     -5.00710    0.02918
  0   321     -4.98603    0.02424

  1   318     -5.31290    0.33907
  1   319     -5.29245    0.32177
  1   320     -5.27289    0.30366
  1   321     -5.21282    0.24083


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00701    0.77346
  1 Mo    0.00000   -0.02384   -3.07310
  2 Mo    0.00000   -0.00340    2.34794
  3 O     2.47227    0.00108   -0.41073
  4 O    -2.47227    0.00108   -0.41073
  5 O     0.00000   -0.01754    2.31699
  6 O    -0.00000    0.00135   -3.03539
  7 Mo    0.00000   -0.18146   -0.17292
  8 Mo   -0.00000    0.05470   -0.16004
  9 O     2.62289    0.01835   -0.23552
 10 O    -2.62289    0.01835   -0.23552
 11 O     0.00000   -0.03284    2.20326
 12 O    -0.00000    0.01030    0.00678
 13 Mo    0.00000   -0.15713   -0.02980
 14 Mo    0.00000   -0.00268   -0.02148
 15 O    -0.01436    0.01714    0.03766
 16 O     0.01436    0.01714    0.03766
 17 O     0.00000   -0.08923    0.61977
 18 O     0.00000   -0.01677   -0.04245
 19 Mo   -0.00000    0.02725    0.05073
 20 Mo   -0.00000    0.08499   -1.51223
 21 O    -0.10857    0.15635    0.22809
 22 O     0.10857    0.15635    0.22809
 23 O    -0.00000    0.02640   -0.07695
 24 O     0.00000   -0.00307    0.76468
 25 Mo    0.00000   -0.00121   -3.10821
 26 Mo    0.00000   -0.00201    2.35786
 27 O     2.47619   -0.00050   -0.41188
 28 O    -2.47619   -0.00050   -0.41188
 29 O    -0.00000    0.00628    2.29824
 30 O     0.00000   -0.01761   -3.01386
 31 Mo   -0.00000    0.25916   -0.09236
 32 Mo    0.00000   -0.01395    0.02284
 33 O     2.61388   -0.03246   -0.25463
 34 O    -2.61388   -0.03246   -0.25463
 35 O    -0.00000    0.03291    2.21892
 36 O     0.00000   -0.04147    0.03545
 37 Mo   -0.00000    0.17168   -0.07648
 38 Mo    0.00000    0.00702   -0.02446
 39 O    -0.00882   -0.00967    0.03401
 40 O     0.00882   -0.00967    0.03401
 41 O     0.00000   -0.03474   -0.02732
 42 O     0.00000   -0.01685   -0.00429
 43 Mo    0.00000   -0.02269    0.09785
 44 Mo   -0.00000    0.01977   -0.05441
 45 O    -0.18110   -0.19396    0.11578
 46 O     0.18110   -0.19396    0.11578
 47 O     0.00000   -0.03846   -0.00841
 48 O     0.00000   -0.00193    0.75842
 49 Mo   -0.00000    0.01638   -3.09170
 50 Mo   -0.00000    0.00417    2.33993
 51 O     2.47084    0.00021   -0.41343
 52 O    -2.47084    0.00021   -0.41343
 53 O    -0.00000    0.01822    2.31126
 54 O    -0.00000    0.00626   -3.01015
 55 Mo    0.00000   -0.02928    0.13039
 56 Mo    0.00000   -0.01470   -0.04245
 57 O     2.60254    0.02496   -0.26558
 58 O    -2.60254    0.02496   -0.26558
 59 O     0.00000   -0.07544    2.42912
 60 O     0.00000   -0.00037    0.01946
 61 Mo   -0.00000    0.00603   -0.03065
 62 Mo    0.00000    0.00175   -0.02313
 63 O     0.00147    0.00119    0.00325
 64 O    -0.00147    0.00119    0.00325
 65 O    -0.00000    0.05511   -0.08130
 66 O     0.00000   -0.00650    0.03503
 67 Mo   -0.00000    0.02010    0.03435
 68 Mo   -0.00000    0.06074    0.11928
 69 O    -0.00197    0.00491    0.00169
 70 O     0.00197    0.00491    0.00169
 71 O     0.00000   -0.02158   -0.02657
 72 N    -0.00000    3.30363    1.50266
 73 N     0.00000   -3.29644   -1.37725
 74 O     0.00000   -0.05585    0.09522

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.383261   27.555545    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.426667   28.001661    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.147939   24.643472    ( 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  16:20:32  -4.32   +inf  -637.535022    3      1      
iter:   2  16:22:52  -3.87  -3.18  -637.622968    3      1      
iter:   3  16:25:09  -4.17  -2.58  -637.534018    3      1      
iter:   4  16:27:28  -4.55  -3.24  -637.525801    3      1      
iter:   5  16:29:57  -5.09  -4.15  -637.525298    3      1      
iter:   6  16:32:34  -5.32  -4.24  -637.525467    3      1      
iter:   7  16:35:09  -5.78  -4.51  -637.525360    2      1      
iter:   8  16:37:43  -5.77  -4.41  -637.526131    2      1      
iter:   9  16:40:18  -6.09  -4.01  -637.525369    3      1      
iter:  10  16:42:51  -6.34  -4.63  -637.525388    2      1      
iter:  11  16:45:25  -6.73  -4.83  -637.525403    2      1      
iter:  12  16:48:01  -6.97  -4.87  -637.525353    2      1      
iter:  13  16:50:36  -7.31  -4.84  -637.525422    2      1      
iter:  14  16:53:11  -7.57  -4.95  -637.525354    2      1      

Converged after 14 iterations.

Dipole moment: (-59.239840, -42.722466, -0.351599) |e|*Ang

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

Kinetic:       +208.302672
Potential:     -421.322750
External:        +0.000000
XC:            -436.743423
Entropy (-ST):   -1.244890
Local:          +12.860592
--------------------------
Free energy:   -638.147799
Extrapolated:  -637.525354

Fermi level: -5.19568

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06684    0.04803
  0   319     -5.01291    0.03078
  0   320     -5.00669    0.02917
  0   321     -4.98572    0.02425

  1   318     -5.31243    0.33898
  1   319     -5.29218    0.32184
  1   320     -5.27233    0.30345
  1   321     -5.21269    0.24108


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00700    0.77331
  1 Mo    0.00000   -0.02383   -3.07214
  2 Mo    0.00000   -0.00340    2.34922
  3 O     2.47296    0.00108   -0.41010
  4 O    -2.47296    0.00108   -0.41010
  5 O     0.00000   -0.01755    2.31751
  6 O    -0.00000    0.00133   -3.03470
  7 Mo    0.00000   -0.18143   -0.17232
  8 Mo   -0.00000    0.05471   -0.15940
  9 O     2.62286    0.01834   -0.23527
 10 O    -2.62286    0.01834   -0.23527
 11 O     0.00000   -0.03286    2.20315
 12 O    -0.00000    0.01042    0.00685
 13 Mo    0.00000   -0.15709   -0.02971
 14 Mo    0.00000   -0.00265   -0.02145
 15 O    -0.01458    0.01711    0.03766
 16 O     0.01458    0.01711    0.03766
 17 O     0.00000   -0.08911    0.62021
 18 O     0.00000   -0.01676   -0.04262
 19 Mo   -0.00000    0.02701    0.05038
 20 Mo   -0.00000    0.08443   -1.51219
 21 O    -0.10869    0.15627    0.22743
 22 O     0.10869    0.15627    0.22743
 23 O    -0.00000    0.02626   -0.07701
 24 O     0.00000   -0.00307    0.76454
 25 Mo    0.00000   -0.00121   -3.10724
 26 Mo    0.00000   -0.00201    2.35912
 27 O     2.47686   -0.00050   -0.41126
 28 O    -2.47686   -0.00050   -0.41126
 29 O    -0.00000    0.00629    2.29877
 30 O     0.00000   -0.01766   -3.01318
 31 Mo   -0.00000    0.25914   -0.09170
 32 Mo    0.00000   -0.01395    0.02343
 33 O     2.61383   -0.03246   -0.25436
 34 O    -2.61383   -0.03246   -0.25436
 35 O    -0.00000    0.03287    2.21878
 36 O     0.00000   -0.04149    0.03550
 37 Mo   -0.00000    0.17133   -0.07660
 38 Mo    0.00000    0.00693   -0.02406
 39 O    -0.00902   -0.00969    0.03392
 40 O     0.00902   -0.00969    0.03392
 41 O     0.00000   -0.03454   -0.02582
 42 O     0.00000   -0.01679   -0.00454
 43 Mo    0.00000   -0.02252    0.09705
 44 Mo   -0.00000    0.02184   -0.01367
 45 O    -0.18208   -0.19291    0.11550
 46 O     0.18208   -0.19291    0.11550
 47 O     0.00000   -0.03775   -0.00906
 48 O     0.00000   -0.00193    0.75828
 49 Mo   -0.00000    0.01638   -3.09074
 50 Mo   -0.00000    0.00416    2.34120
 51 O     2.47151    0.00020   -0.41280
 52 O    -2.47151    0.00020   -0.41280
 53 O    -0.00000    0.01823    2.31178
 54 O    -0.00000    0.00632   -3.00946
 55 Mo    0.00000   -0.02929    0.13096
 56 Mo    0.00000   -0.01472   -0.04189
 57 O     2.60250    0.02497   -0.26533
 58 O    -2.60250    0.02497   -0.26533
 59 O     0.00000   -0.07542    2.42900
 60 O     0.00000   -0.00043    0.01948
 61 Mo   -0.00000    0.00611   -0.03055
 62 Mo    0.00000    0.00187   -0.02285
 63 O     0.00127    0.00125    0.00314
 64 O    -0.00127    0.00125    0.00314
 65 O    -0.00000    0.05533   -0.08096
 66 O     0.00000   -0.00651    0.03501
 67 Mo   -0.00000    0.02005    0.03461
 68 Mo   -0.00000    0.06020    0.11880
 69 O    -0.00194    0.00454    0.00022
 70 O     0.00194    0.00454    0.00022
 71 O     0.00000   -0.02200   -0.02712
 72 N    -0.00000    3.45468    1.57342
 73 N     0.00000   -3.44748   -1.44750
 74 O     0.00000   -0.06419    0.04984

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.381665   27.552961    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.426033   28.001146    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.149091   24.644520    ( 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  17:11:16  -4.17   +inf  -637.563253    3      1      
iter:   2  17:13:52  -3.15  -2.83  -638.309829    3      1      
iter:   3  17:16:29  -3.52  -2.14  -637.526269    3      1      
iter:   4  17:19:04  -3.99  -3.25  -637.519471    3      1      
iter:   5  17:21:39  -4.60  -4.00  -637.518791    3      1      
iter:   6  17:24:13  -4.85  -4.17  -637.518680    3      1      
iter:   7  17:26:49  -5.18  -4.39  -637.518544    3      1      
iter:   8  17:29:24  -5.47  -4.37  -637.518659    3      1      
iter:   9  17:31:58  -5.76  -4.61  -637.518405    3      1      
iter:  10  17:34:31  -5.97  -4.43  -637.518552    3      1      
iter:  11  17:37:07  -6.27  -4.79  -637.518557    2      1      
iter:  12  17:39:43  -6.76  -4.75  -637.518494    2      1      
iter:  13  17:42:17  -6.86  -4.71  -637.518493    2      1      
iter:  14  17:44:52  -7.01  -4.91  -637.518495    2      1      
iter:  15  17:47:28  -7.22  -4.94  -637.518573    2      1      
iter:  16  17:50:02  -7.55  -5.06  -637.518482    2      1      

Converged after 16 iterations.

Dipole moment: (-59.239832, -42.722531, -0.354701) |e|*Ang

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

Kinetic:       +207.959251
Potential:     -421.044161
External:        +0.000000
XC:            -436.672869
Entropy (-ST):   -1.244894
Local:          +12.861744
--------------------------
Free energy:   -638.140929
Extrapolated:  -637.518482

Fermi level: -5.19851

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06965    0.04802
  0   319     -5.01574    0.03078
  0   320     -5.00956    0.02918
  0   321     -4.98867    0.02428

  1   318     -5.31525    0.33897
  1   319     -5.29496    0.32178
  1   320     -5.27520    0.30348
  1   321     -5.21551    0.24106


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00699    0.77364
  1 Mo    0.00000   -0.02381   -3.07180
  2 Mo    0.00000   -0.00340    2.34991
  3 O     2.47287    0.00108   -0.40989
  4 O    -2.47287    0.00108   -0.40989
  5 O     0.00000   -0.01754    2.31751
  6 O    -0.00000    0.00134   -3.03477
  7 Mo    0.00000   -0.18143   -0.17250
  8 Mo   -0.00000    0.05469   -0.15929
  9 O     2.62276    0.01836   -0.23524
 10 O    -2.62276    0.01836   -0.23524
 11 O     0.00000   -0.03284    2.20306
 12 O    -0.00000    0.01053    0.00697
 13 Mo    0.00000   -0.15715   -0.02984
 14 Mo    0.00000   -0.00267   -0.02153
 15 O    -0.01463    0.01711    0.03753
 16 O     0.01463    0.01711    0.03753
 17 O     0.00000   -0.08902    0.62033
 18 O     0.00000   -0.01676   -0.04284
 19 Mo   -0.00000    0.02691    0.04987
 20 Mo   -0.00000    0.08442   -1.51366
 21 O    -0.10865    0.15639    0.22671
 22 O     0.10865    0.15639    0.22671
 23 O    -0.00000    0.02603   -0.07830
 24 O     0.00000   -0.00307    0.76488
 25 Mo    0.00000   -0.00123   -3.10691
 26 Mo    0.00000   -0.00201    2.35984
 27 O     2.47680   -0.00051   -0.41104
 28 O    -2.47680   -0.00051   -0.41104
 29 O    -0.00000    0.00629    2.29873
 30 O     0.00000   -0.01765   -3.01324
 31 Mo   -0.00000    0.25914   -0.09189
 32 Mo    0.00000   -0.01394    0.02343
 33 O     2.61376   -0.03247   -0.25431
 34 O    -2.61376   -0.03247   -0.25431
 35 O    -0.00000    0.03283    2.21864
 36 O     0.00000   -0.04151    0.03563
 37 Mo   -0.00000    0.17083   -0.07700
 38 Mo    0.00000    0.00695   -0.02427
 39 O    -0.00907   -0.00969    0.03387
 40 O     0.00907   -0.00969    0.03387
 41 O     0.00000   -0.03424   -0.02428
 42 O     0.00000   -0.01684   -0.00456
 43 Mo    0.00000   -0.02233    0.09646
 44 Mo   -0.00000    0.02471    0.03741
 45 O    -0.18313   -0.19184    0.11564
 46 O     0.18313   -0.19184    0.11564
 47 O     0.00000   -0.03773   -0.01069
 48 O     0.00000   -0.00192    0.75861
 49 Mo   -0.00000    0.01638   -3.09041
 50 Mo   -0.00000    0.00416    2.34190
 51 O     2.47144    0.00021   -0.41259
 52 O    -2.47144    0.00021   -0.41259
 53 O    -0.00000    0.01823    2.31176
 54 O    -0.00000    0.00630   -3.00954
 55 Mo    0.00000   -0.02929    0.13074
 56 Mo    0.00000   -0.01471   -0.04173
 57 O     2.60243    0.02498   -0.26528
 58 O    -2.60243    0.02498   -0.26528
 59 O     0.00000   -0.07540    2.42887
 60 O     0.00000   -0.00047    0.01960
 61 Mo   -0.00000    0.00637   -0.03070
 62 Mo    0.00000    0.00190   -0.02298
 63 O     0.00132    0.00124    0.00306
 64 O    -0.00132    0.00124    0.00306
 65 O    -0.00000    0.05562   -0.08115
 66 O     0.00000   -0.00645    0.03498
 67 Mo   -0.00000    0.01968    0.03456
 68 Mo   -0.00000    0.05915    0.11756
 69 O    -0.00199    0.00418   -0.00103
 70 O     0.00199    0.00418   -0.00103
 71 O     0.00000   -0.02182   -0.02853
 72 N    -0.00000    3.63252    1.65770
 73 N     0.00000   -3.62552   -1.53303
 74 O     0.00000   -0.07671   -0.00616

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.380274   27.549908    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.425137   28.000558    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.150426   24.645502    ( 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  18:07:23  -4.22   +inf  -637.539728    3      1      
iter:   2  18:10:01  -3.38  -2.96  -637.960048    3      1      
iter:   3  18:12:38  -3.73  -2.26  -637.515530    3      1      
iter:   4  18:15:15  -4.27  -3.46  -637.513002    3      1      
iter:   5  18:17:49  -4.86  -4.06  -637.512346    3      1      
iter:   6  18:20:23  -5.05  -4.21  -637.512364    3      1      
iter:   7  18:22:58  -5.41  -4.46  -637.512289    3      1      
iter:   8  18:25:34  -5.71  -4.41  -637.512309    3      1      
iter:   9  18:28:10  -5.84  -4.64  -637.512319    3      1      
iter:  10  18:30:44  -6.14  -4.75  -637.512287    2      1      
iter:  11  18:33:20  -6.57  -4.80  -637.512339    2      1      
iter:  12  18:35:56  -6.98  -4.82  -637.512083    2      1      
iter:  13  18:38:30  -6.96  -4.44  -637.512285    2      1      
iter:  14  18:41:05  -7.28  -5.00  -637.512270    2      1      
iter:  15  18:43:40  -7.41  -4.96  -637.512291    2      1      

Converged after 15 iterations.

Dipole moment: (-59.239834, -42.722738, -0.355535) |e|*Ang

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

Kinetic:       +207.646747
Potential:     -420.789546
External:        +0.000000
XC:            -436.610492
Entropy (-ST):   -1.244831
Local:          +12.863416
--------------------------
Free energy:   -638.134706
Extrapolated:  -637.512291

Fermi level: -5.19940

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.07037    0.04796
  0   319     -5.01659    0.03077
  0   320     -5.01053    0.02920
  0   321     -4.98966    0.02430

  1   318     -5.31618    0.33900
  1   319     -5.29578    0.32173
  1   320     -5.27619    0.30359
  1   321     -5.21627    0.24092


No gap

Forces in eV/Ang:
  0 O    -0.00000    0.00699    0.77394
  1 Mo    0.00000   -0.02380   -3.07202
  2 Mo    0.00000   -0.00341    2.34955
  3 O     2.47248    0.00108   -0.41003
  4 O    -2.47248    0.00108   -0.41003
  5 O     0.00000   -0.01754    2.31712
  6 O    -0.00000    0.00134   -3.03533
  7 Mo    0.00000   -0.18145   -0.17306
  8 Mo   -0.00000    0.05468   -0.15990
  9 O     2.62273    0.01834   -0.23554
 10 O    -2.62273    0.01834   -0.23554
 11 O     0.00000   -0.03283    2.20289
 12 O    -0.00000    0.01060    0.00681
 13 Mo    0.00000   -0.15721   -0.02994
 14 Mo    0.00000   -0.00265   -0.02161
 15 O    -0.01455    0.01714    0.03745
 16 O     0.01455    0.01714    0.03745
 17 O     0.00000   -0.08881    0.62046
 18 O     0.00000   -0.01674   -0.04286
 19 Mo   -0.00000    0.02660    0.04988
 20 Mo   -0.00000    0.08410   -1.51327
 21 O    -0.10865    0.15642    0.22650
 22 O     0.10865    0.15642    0.22650
 23 O    -0.00000    0.02588   -0.07858
 24 O     0.00000   -0.00307    0.76518
 25 Mo    0.00000   -0.00125   -3.10712
 26 Mo    0.00000   -0.00200    2.35949
 27 O     2.47641   -0.00051   -0.41118
 28 O    -2.47641   -0.00051   -0.41118
 29 O    -0.00000    0.00629    2.29838
 30 O     0.00000   -0.01759   -3.01379
 31 Mo   -0.00000    0.25915   -0.09245
 32 Mo    0.00000   -0.01391    0.02284
 33 O     2.61372   -0.03246   -0.25461
 34 O    -2.61372   -0.03246   -0.25461
 35 O    -0.00000    0.03286    2.21844
 36 O     0.00000   -0.04150    0.03548
 37 Mo   -0.00000    0.17036   -0.07736
 38 Mo    0.00000    0.00693   -0.02449
 39 O    -0.00892   -0.00967    0.03388
 40 O     0.00892   -0.00967    0.03388
 41 O     0.00000   -0.03389   -0.02253
 42 O     0.00000   -0.01683   -0.00437
 43 Mo    0.00000   -0.02191    0.09621
 44 Mo   -0.00000    0.02705    0.08199
 45 O    -0.18424   -0.19068    0.11633
 46 O     0.18424   -0.19068    0.11633
 47 O     0.00000   -0.03741   -0.01154
 48 O     0.00000   -0.00192    0.75892
 49 Mo   -0.00000    0.01639   -3.09062
 50 Mo   -0.00000    0.00416    2.34156
 51 O     2.47105    0.00021   -0.41273
 52 O    -2.47105    0.00021   -0.41273
 53 O    -0.00000    0.01822    2.31138
 54 O    -0.00000    0.00626   -3.01007
 55 Mo    0.00000   -0.02927    0.13017
 56 Mo    0.00000   -0.01474   -0.04231
 57 O     2.60238    0.02499   -0.26558
 58 O    -2.60238    0.02499   -0.26558
 59 O     0.00000   -0.07542    2.42867
 60 O     0.00000   -0.00048    0.01939
 61 Mo   -0.00000    0.00655   -0.03080
 62 Mo    0.00000    0.00189   -0.02311
 63 O     0.00151    0.00119    0.00313
 64 O    -0.00151    0.00119    0.00313
 65 O    -0.00000    0.05582   -0.08126
 66 O     0.00000   -0.00641    0.03515
 67 Mo   -0.00000    0.01948    0.03480
 68 Mo   -0.00000    0.05823    0.11784
 69 O    -0.00182    0.00382   -0.00207
 70 O     0.00182    0.00382   -0.00207
 71 O     0.00000   -0.02202   -0.02925
 72 N    -0.00000    3.78180    1.73199
 73 N     0.00000   -3.75844   -1.60179
 74 O     0.00000   -0.08686   -0.05465

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 O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.378966   27.546251    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.424080   27.999875    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.152021   24.646456    ( 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  19:05:33  -4.20   +inf  -637.515856    3      1      
iter:   2  19:08:09  -3.84  -3.19  -637.635739    3      1      
iter:   3  19:10:46  -4.16  -2.52  -637.508364    3      1      
iter:   4  19:13:21  -4.62  -3.52  -637.506113    3      1      
iter:   5  19:15:56  -5.19  -4.18  -637.505641    3      1      
iter:   6  19:18:32  -5.32  -4.23  -637.505811    3      1      
iter:   7  19:21:08  -5.73  -4.50  -637.505689    3      1      
iter:   8  19:23:45  -5.91  -4.40  -637.505763    3      1      
iter:   9  19:26:20  -6.15  -4.83  -637.505704    3      1      
iter:  10  19:28:55  -6.37  -4.74  -637.505758    2      1      
iter:  11  19:31:30  -6.78  -4.78  -637.505653    2      1      
iter:  12  19:34:06  -7.03  -4.67  -637.505822    2      1      
