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

User:   hao@node249.cluster
Date:   Thu May 27 16:58:24 2021
Arch:   x86_64
Pid:    3620
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for Mo as LCAO basis

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

  Using partial waves for N as LCAO basis

Reference energy: -2746472.961551

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 2

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 166.69 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                
            O    N                 
                   O               
          O         Mo             
           Mo   O  Mo  O           
        O   O                      
         Mo   O     OO             
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.789898   26.780205    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.434010   27.683062    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.108644   24.646976    ( 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  17:02:38  +0.94   +inf  -772.032943    3      1      
iter:   2  17:05:43  +0.14  -0.93  -730.850650    4      1      
iter:   3  17:08:45  +0.64  -0.99  -1059.665748    37     1      
iter:   4  17:11:47  +0.06  -0.77  -646.906362    3      1      
iter:   5  17:14:50  -0.01  -1.29  -661.240332    33     1      
iter:   6  17:17:59  -0.82  -1.29  -642.099047    37     1      
iter:   7  17:21:04  -1.14  -1.39  -639.326995    4      1      
iter:   8  17:24:10  -1.17  -1.43  -638.987500    4      1      
iter:   9  17:27:17  -1.09  -1.47  -638.800341    4      1      
iter:  10  17:30:22  -1.01  -1.57  -641.040820    32     1      
iter:  11  17:33:24  -1.33  -1.60  -637.945545    4      1      
iter:  12  17:36:30  -1.65  -1.83  -637.926769    3      1      
iter:  13  17:39:34  -1.61  -1.92  -639.275285    3      1      
iter:  14  17:42:37  -1.74  -1.85  -637.992207    3      1      
iter:  15  17:45:38  -2.05  -2.12  -637.883485    3      1      
iter:  16  17:48:45  -2.40  -2.13  -637.616729    4      1      
iter:  17  17:51:56  -2.65  -2.26  -637.831735    3      1      
iter:  18  17:55:04  -2.81  -2.21  -637.505680    4      1      
iter:  19  17:58:12  -3.13  -2.53  -637.503780    2      1      
iter:  20  18:01:19  -3.25  -2.57  -637.478025    3      1      
iter:  21  18:04:28  -3.72  -2.79  -637.483737    3      1      
iter:  22  18:07:38  -3.77  -2.74  -637.473202    3      1      
iter:  23  18:10:47  -3.70  -2.94  -637.471828    3      1      
iter:  24  18:13:57  -3.97  -3.11  -637.473251    3      1      
iter:  25  18:17:07  -4.18  -3.07  -637.471707    3      1      
iter:  26  18:20:16  -4.46  -3.31  -637.471618    3      1      
iter:  27  18:23:24  -4.81  -3.27  -637.470433    3      1      
iter:  28  18:26:36  -4.81  -3.35  -637.471684    2      1      
iter:  29  18:29:45  -4.91  -3.43  -637.471946    2      1      
iter:  30  18:32:54  -4.99  -3.50  -637.473158    2      1      
iter:  31  18:36:04  -5.03  -3.51  -637.470498    3      1      
iter:  32  18:39:13  -5.51  -3.60  -637.471064    3      1      
iter:  33  18:42:22  -5.61  -3.99  -637.470872    3      1      
iter:  34  18:45:32  -5.72  -3.93  -637.470663    3      1      
iter:  35  18:48:41  -5.83  -4.15  -637.471052    2      1      
iter:  36  18:51:51  -6.03  -4.34  -637.471022    2      1      
iter:  37  18:55:00  -6.26  -4.39  -637.471102    2      1      
iter:  38  18:58:07  -6.65  -4.41  -637.470893    2      1      
iter:  39  19:01:16  -6.76  -4.39  -637.470980    2      1      
iter:  40  19:04:23  -7.01  -4.53  -637.470942    2      1      
iter:  41  19:07:30  -7.25  -4.53  -637.470876    2      1      
iter:  42  19:10:36  -7.13  -4.60  -637.470966    2      1      
iter:  43  19:13:50  -7.26  -4.94  -637.470976    2      1      
iter:  44  19:16:59  -7.48  -5.09  -637.471016    2      1      

Converged after 44 iterations.

Dipole moment: (-59.239717, -42.745298, -0.310756) |e|*Ang

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

Kinetic:       +211.724071
Potential:     -423.965404
External:        +0.000000
XC:            -437.488348
Entropy (-ST):   -1.244702
Local:          +12.881016
--------------------------
Free energy:   -638.093367
Extrapolated:  -637.471016

Fermi level: -5.15648

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.02731    0.04790
  0   319     -4.97404    0.03087
  0   320     -4.96704    0.02905
  0   321     -4.94609    0.02416

  1   318     -5.27340    0.33911
  1   319     -5.25282    0.32169
  1   320     -5.23354    0.30384
  1   321     -5.17325    0.24080



Forces in eV/Ang:
  0 O    -0.00000    0.00706    0.78233
  1 Mo    0.00000   -0.02392   -3.07079
  2 Mo    0.00000   -0.00340    2.34888
  3 O     2.47190    0.00105   -0.42485
  4 O    -2.47190    0.00105   -0.42485
  5 O     0.00000   -0.01743    2.34202
  6 O    -0.00000    0.00140   -3.01895
  7 Mo    0.00000   -0.18148   -0.17352
  8 Mo   -0.00000    0.05503   -0.15965
  9 O     2.62193    0.01832   -0.24677
 10 O    -2.62193    0.01832   -0.24677
 11 O     0.00000   -0.03293    2.20266
 12 O     0.00000    0.00660    0.02382
 13 Mo    0.00000   -0.15366   -0.03237
 14 Mo    0.00000   -0.00239   -0.02257
 15 O    -0.00304    0.01189    0.01459
 16 O     0.00304    0.01189    0.01459
 17 O     0.00000   -0.09427    0.59661
 18 O    -0.00000    0.00218   -0.03004
 19 Mo   -0.00000    0.02393    0.04909
 20 Mo   -0.00000    0.08888   -1.50234
 21 O    -0.12039    0.15247    0.24178
 22 O     0.12039    0.15247    0.24178
 23 O    -0.00000    0.02567   -0.06563
 24 O     0.00000   -0.00309    0.77363
 25 Mo    0.00000   -0.00147   -3.10613
 26 Mo    0.00000   -0.00200    2.35886
 27 O     2.47578   -0.00051   -0.42598
 28 O    -2.47578   -0.00051   -0.42598
 29 O    -0.00000    0.00632    2.32346
 30 O     0.00000   -0.01753   -2.99764
 31 Mo   -0.00000    0.25905   -0.09322
 32 Mo    0.00000   -0.01410    0.02387
 33 O     2.61293   -0.03258   -0.26585
 34 O    -2.61293   -0.03258   -0.26585
 35 O    -0.00000    0.03284    2.21772
 36 O     0.00000   -0.02960    0.04637
 37 Mo   -0.00000    0.17065   -0.07561
 38 Mo    0.00000    0.00650   -0.02655
 39 O     0.00057   -0.00875    0.01211
 40 O    -0.00057   -0.00875    0.01211
 41 O     0.00000   -0.04203    0.00441
 42 O     0.00000   -0.01355    0.01871
 43 Mo    0.00000   -0.01915    0.08962
 44 Mo    0.00000   -0.02835    0.12714
 45 O    -0.17459   -0.19764    0.10304
 46 O     0.17459   -0.19764    0.10304
 47 O     0.00000   -0.00654   -0.01337
 48 O     0.00000   -0.00197    0.76717
 49 Mo   -0.00000    0.01667   -3.08952
 50 Mo   -0.00000    0.00418    2.34093
 51 O     2.47044    0.00021   -0.42756
 52 O    -2.47044    0.00021   -0.42756
 53 O    -0.00000    0.01818    2.33648
 54 O    -0.00000    0.00623   -2.99391
 55 Mo    0.00000   -0.02925    0.12965
 56 Mo    0.00000   -0.01490   -0.04216
 57 O     2.60159    0.02497   -0.27686
 58 O    -2.60159    0.02497   -0.27686
 59 O     0.00000   -0.07528    2.42761
 60 O    -0.00000    0.01644    0.03953
 61 Mo   -0.00000    0.01202   -0.03357
 62 Mo    0.00000    0.00190   -0.02347
 63 O    -0.00168    0.00240    0.00260
 64 O     0.00168    0.00240    0.00260
 65 O    -0.00000    0.05052   -0.07936
 66 O    -0.00000    0.01753    0.02390
 67 Mo   -0.00000    0.01521    0.02209
 68 Mo   -0.00000    0.08834    0.12077
 69 O    -0.02545   -0.01619    0.03138
 70 O     0.02545   -0.01619    0.03138
 71 O     0.00000   -0.01849   -0.02329
 72 N    -0.00000    0.31088    0.43439
 73 N     0.00000   -0.38417   -0.43029
 74 O     0.00000   -0.00130   -0.04473

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.794448   26.786563    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.428698   27.676991    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.108620   24.646336    ( 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  19:54:23  -2.80   +inf  -637.775582    36     1      
iter:   2  19:57:40  -2.32  -2.41  -642.162587    4      1      
iter:   3  20:00:56  -2.78  -1.77  -637.500945    3      1      
iter:   4  20:04:11  -3.48  -2.85  -637.497668    3      1      
iter:   5  20:07:21  -3.88  -3.02  -637.480119    3      1      
iter:   6  20:10:38  -3.92  -3.32  -637.474657    3      1      
iter:   7  20:13:51  -3.92  -3.43  -637.470879    3      1      
iter:   8  20:17:03  -4.07  -3.46  -637.466997    3      1      
iter:   9  20:20:21  -4.02  -3.52  -637.463555    3      1      
iter:  10  20:23:38  -4.64  -3.42  -637.464486    3      1      
iter:  11  20:26:53  -5.12  -3.70  -637.462962    3      1      
iter:  12  20:30:09  -5.28  -3.90  -637.462964    3      1      
iter:  13  20:33:26  -5.48  -3.99  -637.462656    3      1      
iter:  14  20:36:41  -5.47  -4.10  -637.462568    3      1      
iter:  15  20:39:55  -5.62  -4.16  -637.463018    3      1      
iter:  16  20:42:48  -6.02  -4.01  -637.462260    2      1      
iter:  17  20:45:37  -6.15  -4.17  -637.462604    3      1      
iter:  18  20:48:27  -6.30  -4.32  -637.462585    3      1      
iter:  19  20:51:15  -6.29  -4.23  -637.462395    3      1      
iter:  20  20:53:51  -6.34  -4.50  -637.462291    3      1      
iter:  21  20:56:24  -6.45  -4.61  -637.462217    3      1      
iter:  22  20:58:59  -6.88  -4.57  -637.462538    2      1      
iter:  23  21:01:31  -6.93  -4.50  -637.462273    2      1      
iter:  24  21:04:06  -7.40  -4.86  -637.462305    2      1      
iter:  25  21:06:36  -7.61  -4.89  -637.462371    2      1      

Converged after 25 iterations.

Dipole moment: (-59.239651, -42.744127, -0.311837) |e|*Ang

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

Kinetic:       +214.461734
Potential:     -426.161095
External:        +0.000000
XC:            -438.030574
Entropy (-ST):   -1.244606
Local:          +12.889867
--------------------------
Free energy:   -638.084674
Extrapolated:  -637.462371

Fermi level: -5.15743

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.02806    0.04783
  0   319     -4.97495    0.03086
  0   320     -4.96812    0.02909
  0   321     -4.94704    0.02416

  1   318     -5.27438    0.33914
  1   319     -5.25366    0.32160
  1   320     -5.23462    0.30397
  1   321     -5.17406    0.24066



Forces in eV/Ang:
  0 O    -0.00000    0.00706    0.78083
  1 Mo    0.00000   -0.02391   -3.07169
  2 Mo    0.00000   -0.00340    2.34800
  3 O     2.47245    0.00106   -0.42469
  4 O    -2.47245    0.00106   -0.42469
  5 O     0.00000   -0.01742    2.34252
  6 O    -0.00000    0.00139   -3.01973
  7 Mo    0.00000   -0.18163   -0.17348
  8 Mo   -0.00000    0.05495   -0.15948
  9 O     2.62249    0.01829   -0.24639
 10 O    -2.62249    0.01829   -0.24639
 11 O     0.00000   -0.03289    2.20304
 12 O     0.00000    0.00658    0.02322
 13 Mo    0.00000   -0.15339   -0.03212
 14 Mo    0.00000   -0.00238   -0.02299
 15 O    -0.00247    0.01204    0.01460
 16 O     0.00247    0.01204    0.01460
 17 O     0.00000   -0.09485    0.59619
 18 O    -0.00000    0.00211   -0.03015
 19 Mo   -0.00000    0.02534    0.04955
 20 Mo   -0.00000    0.08851   -1.50363
 21 O    -0.12002    0.15329    0.24234
 22 O     0.12002    0.15329    0.24234
 23 O    -0.00000    0.02565   -0.06271
 24 O     0.00000   -0.00308    0.77215
 25 Mo    0.00000   -0.00145   -3.10699
 26 Mo    0.00000   -0.00199    2.35796
 27 O     2.47633   -0.00050   -0.42582
 28 O    -2.47633   -0.00050   -0.42582
 29 O    -0.00000    0.00632    2.32398
 30 O     0.00000   -0.01755   -2.99830
 31 Mo   -0.00000    0.25921   -0.09322
 32 Mo    0.00000   -0.01409    0.02395
 33 O     2.61351   -0.03253   -0.26553
 34 O    -2.61351   -0.03253   -0.26553
 35 O    -0.00000    0.03293    2.21824
 36 O     0.00000   -0.02961    0.04603
 37 Mo   -0.00000    0.17087   -0.07569
 38 Mo    0.00000    0.00672   -0.02698
 39 O     0.00114   -0.00859    0.01202
 40 O    -0.00114   -0.00859    0.01202
 41 O     0.00000   -0.04194    0.00345
 42 O     0.00000   -0.01325    0.01792
 43 Mo    0.00000   -0.02097    0.09009
 44 Mo    0.00000   -0.02800    0.09953
 45 O    -0.17322   -0.19852    0.10380
 46 O     0.17322   -0.19852    0.10380
 47 O     0.00000   -0.00838   -0.00922
 48 O     0.00000   -0.00197    0.76569
 49 Mo   -0.00000    0.01663   -3.09039
 50 Mo   -0.00000    0.00417    2.34006
 51 O     2.47099    0.00020   -0.42741
 52 O    -2.47099    0.00020   -0.42741
 53 O    -0.00000    0.01817    2.33697
 54 O    -0.00000    0.00626   -2.99458
 55 Mo    0.00000   -0.02926    0.12975
 56 Mo    0.00000   -0.01484   -0.04191
 57 O     2.60215    0.02495   -0.27652
 58 O    -2.60215    0.02495   -0.27652
 59 O     0.00000   -0.07538    2.42799
 60 O    -0.00000    0.01649    0.03871
 61 Mo   -0.00000    0.01156   -0.03357
 62 Mo    0.00000    0.00161   -0.02338
 63 O    -0.00138    0.00214    0.00261
 64 O     0.00138    0.00214    0.00261
 65 O    -0.00000    0.05108   -0.08007
 66 O    -0.00000    0.01733    0.02282
 67 Mo   -0.00000    0.01591    0.02153
 68 Mo   -0.00000    0.08883    0.12124
 69 O    -0.02467   -0.01609    0.03172
 70 O     0.02467   -0.01609    0.03172
 71 O     0.00000   -0.01695   -0.01973
 72 N     0.00000   -1.00692   -1.41612
 73 N    -0.00000    0.95224    1.37347
 74 O     0.00000   -0.00149   -0.00697

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.791229   26.782024    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.432437   27.682067    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.108595   24.646222    ( 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  21:13:57  -3.09   +inf  -637.582932    36     1      
iter:   2  21:17:17  -2.88  -2.65  -638.423349    4      1      
iter:   3  21:20:38  -3.26  -2.10  -637.576043    4      1      
iter:   4  21:23:58  -3.66  -2.63  -637.484942    3      1      
iter:   5  21:27:21  -4.17  -3.41  -637.481320    3      1      
iter:   6  21:30:43  -4.15  -3.51  -637.477902    3      1      
iter:   7  21:34:07  -4.23  -3.70  -637.475501    3      1      
iter:   8  21:37:32  -4.29  -3.61  -637.485826    3      1      
iter:   9  21:40:58  -4.47  -3.15  -637.473932    3      1      
iter:  10  21:44:24  -4.75  -3.61  -637.472437    3      1      
iter:  11  21:47:50  -5.31  -3.86  -637.472635    3      1      
iter:  12  21:51:16  -5.70  -3.99  -637.472518    3      1      
iter:  13  21:54:32  -5.69  -4.18  -637.472299    3      1      
iter:  14  21:57:41  -5.65  -4.27  -637.472829    3      1      
iter:  15  22:00:51  -6.16  -4.04  -637.472080    2      1      
iter:  16  22:04:00  -6.19  -4.27  -637.472269    3      1      
iter:  17  22:07:07  -6.23  -4.50  -637.472260    3      1      
iter:  18  22:10:05  -6.50  -4.42  -637.472221    3      1      
iter:  19  22:12:41  -6.77  -4.72  -637.472200    2      1      
iter:  20  22:15:30  -7.07  -4.77  -637.472145    2      1      
iter:  21  22:18:17  -7.13  -4.81  -637.472388    2      1      
iter:  22  22:21:05  -7.33  -4.50  -637.472154    2      1      
iter:  23  22:23:47  -7.63  -4.97  -637.472165    2      1      

Converged after 23 iterations.

Dipole moment: (-59.239665, -42.746468, -0.307368) |e|*Ang

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

Kinetic:       +212.477867
Potential:     -424.583503
External:        +0.000000
XC:            -437.631028
Entropy (-ST):   -1.244761
Local:          +12.886880
--------------------------
Free energy:   -638.094545
Extrapolated:  -637.472165

Fermi level: -5.15355

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.02458    0.04798
  0   319     -4.97113    0.03087
  0   320     -4.96397    0.02902
  0   321     -4.94301    0.02413

  1   318     -5.27044    0.33909
  1   319     -5.25007    0.32185
  1   320     -5.23043    0.30367
  1   321     -5.17050    0.24101



Forces in eV/Ang:
  0 O    -0.00000    0.00707    0.78099
  1 Mo    0.00000   -0.02393   -3.07087
  2 Mo    0.00000   -0.00339    2.34854
  3 O     2.47308    0.00107   -0.42415
  4 O    -2.47308    0.00107   -0.42415
  5 O     0.00000   -0.01747    2.34307
  6 O    -0.00000    0.00140   -3.01970
  7 Mo    0.00000   -0.18157   -0.17241
  8 Mo   -0.00000    0.05498   -0.15871
  9 O     2.62294    0.01829   -0.24590
 10 O    -2.62294    0.01829   -0.24590
 11 O     0.00000   -0.03294    2.20370
 12 O     0.00000    0.00662    0.02389
 13 Mo    0.00000   -0.15340   -0.03148
 14 Mo    0.00000   -0.00234   -0.02213
 15 O    -0.00261    0.01194    0.01492
 16 O     0.00261    0.01194    0.01492
 17 O     0.00000   -0.09462    0.59706
 18 O    -0.00000    0.00218   -0.02930
 19 Mo   -0.00000    0.02623    0.04873
 20 Mo   -0.00000    0.08705   -1.49917
 21 O    -0.12073    0.15296    0.24078
 22 O     0.12073    0.15296    0.24078
 23 O    -0.00000    0.02529   -0.06676
 24 O     0.00000   -0.00309    0.77231
 25 Mo    0.00000   -0.00145   -3.10619
 26 Mo    0.00000   -0.00198    2.35853
 27 O     2.47695   -0.00050   -0.42528
 28 O    -2.47695   -0.00050   -0.42528
 29 O    -0.00000    0.00632    2.32449
 30 O     0.00000   -0.01760   -2.99826
 31 Mo   -0.00000    0.25915   -0.09209
 32 Mo    0.00000   -0.01409    0.02470
 33 O     2.61398   -0.03254   -0.26506
 34 O    -2.61398   -0.03254   -0.26506
 35 O    -0.00000    0.03292    2.21903
 36 O     0.00000   -0.02960    0.04650
 37 Mo   -0.00000    0.17115   -0.07519
 38 Mo    0.00000    0.00682   -0.02580
 39 O     0.00102   -0.00860    0.01220
 40 O    -0.00102   -0.00860    0.01220
 41 O     0.00000   -0.04204    0.00285
 42 O     0.00000   -0.01298    0.01779
 43 Mo    0.00000   -0.02181    0.08893
 44 Mo    0.00000   -0.02821    0.09033
 45 O    -0.17329   -0.19905    0.10167
 46 O     0.17329   -0.19905    0.10167
 47 O     0.00000   -0.00698   -0.01277
 48 O     0.00000   -0.00196    0.76583
 49 Mo   -0.00000    0.01665   -3.08957
 50 Mo   -0.00000    0.00416    2.34060
 51 O     2.47161    0.00019   -0.42686
 52 O    -2.47161    0.00019   -0.42686
 53 O    -0.00000    0.01821    2.33755
 54 O    -0.00000    0.00629   -2.99455
 55 Mo    0.00000   -0.02927    0.13084
 56 Mo    0.00000   -0.01486   -0.04121
 57 O     2.60259    0.02496   -0.27603
 58 O    -2.60259    0.02496   -0.27603
 59 O     0.00000   -0.07536    2.42888
 60 O    -0.00000    0.01644    0.03940
 61 Mo   -0.00000    0.01131   -0.03314
 62 Mo    0.00000    0.00151   -0.02284
 63 O    -0.00162    0.00226    0.00266
 64 O     0.00162    0.00226    0.00266
 65 O    -0.00000    0.05085   -0.07898
 66 O    -0.00000    0.01705    0.02327
 67 Mo   -0.00000    0.01591    0.02121
 68 Mo   -0.00000    0.09001    0.12133
 69 O    -0.02465   -0.01540    0.03053
 70 O     0.02465   -0.01540    0.03053
 71 O     0.00000   -0.01779   -0.02301
 72 N     0.00000   -0.00765   -0.00608
 73 N     0.00000   -0.06674    0.01392
 74 O     0.00000   -0.00285   -0.00169

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.791399   26.782322    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.432184   27.682705    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.108534   24.646167    ( 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  22:30:31  -5.04   +inf  -637.484690    3      1      
iter:   2  22:33:45  -3.76  -3.14  -637.643683    3      1      
iter:   3  22:37:00  -4.05  -2.46  -637.474048    3      1      
iter:   4  22:40:15  -4.55  -3.63  -637.472411    3      1      
iter:   5  22:43:29  -5.13  -4.54  -637.472305    2      1      
iter:   6  22:46:44  -5.54  -4.82  -637.472241    2      1      
iter:   7  22:50:02  -5.85  -5.12  -637.472218    2      1      
iter:   8  22:53:18  -6.22  -5.40  -637.472203    2      1      
iter:   9  22:56:33  -6.51  -5.45  -637.472248    2      1      
iter:  10  22:59:49  -6.86  -5.21  -637.472212    2      1      
iter:  11  23:02:52  -7.10  -5.52  -637.472216    2      1      
iter:  12  23:05:28  -7.42  -5.55  -637.472210    2      1      

Converged after 12 iterations.

Dipole moment: (-59.239643, -42.744985, -0.310279) |e|*Ang

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

Kinetic:       +212.493815
Potential:     -424.595125
External:        +0.000000
XC:            -437.635384
Entropy (-ST):   -1.244716
Local:          +12.886842
--------------------------
Free energy:   -638.094568
Extrapolated:  -637.472210

Fermi level: -5.15589

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.02679    0.04793
  0   319     -4.97346    0.03087
  0   320     -4.96637    0.02903
  0   321     -4.94539    0.02414

  1   318     -5.27280    0.33910
  1   319     -5.25232    0.32177
  1   320     -5.23285    0.30375
  1   321     -5.17274    0.24091



Forces in eV/Ang:
  0 O    -0.00000    0.00705    0.78105
  1 Mo    0.00000   -0.02392   -3.07059
  2 Mo    0.00000   -0.00341    2.34906
  3 O     2.47273    0.00106   -0.42423
  4 O    -2.47273    0.00106   -0.42423
  5 O     0.00000   -0.01747    2.34278
  6 O    -0.00000    0.00140   -3.01986
  7 Mo    0.00000   -0.18152   -0.17312
  8 Mo   -0.00000    0.05496   -0.15930
  9 O     2.62271    0.01829   -0.24632
 10 O    -2.62271    0.01829   -0.24632
 11 O     0.00000   -0.03293    2.20319
 12 O     0.00000    0.00658    0.02344
 13 Mo    0.00000   -0.15344   -0.03203
 14 Mo    0.00000   -0.00233   -0.02269
 15 O    -0.00255    0.01199    0.01473
 16 O     0.00255    0.01199    0.01473
 17 O     0.00000   -0.09469    0.59669
 18 O    -0.00000    0.00213   -0.02949
 19 Mo   -0.00000    0.02612    0.04862
 20 Mo   -0.00000    0.08765   -1.50256
 21 O    -0.12050    0.15311    0.24111
 22 O     0.12050    0.15311    0.24111
 23 O    -0.00000    0.02536   -0.06586
 24 O     0.00000   -0.00309    0.77237
 25 Mo    0.00000   -0.00147   -3.10591
 26 Mo    0.00000   -0.00198    2.35906
 27 O     2.47662   -0.00051   -0.42536
 28 O    -2.47662   -0.00051   -0.42536
 29 O    -0.00000    0.00632    2.32421
 30 O     0.00000   -0.01756   -2.99841
 31 Mo   -0.00000    0.25909   -0.09280
 32 Mo    0.00000   -0.01409    0.02397
 33 O     2.61374   -0.03253   -0.26547
 34 O    -2.61374   -0.03253   -0.26547
 35 O    -0.00000    0.03296    2.21839
 36 O     0.00000   -0.02961    0.04611
 37 Mo   -0.00000    0.17124   -0.07554
 38 Mo    0.00000    0.00685   -0.02625
 39 O     0.00105   -0.00860    0.01204
 40 O    -0.00105   -0.00860    0.01204
 41 O     0.00000   -0.04202    0.00271
 42 O     0.00000   -0.01306    0.01783
 43 Mo    0.00000   -0.02158    0.08919
 44 Mo    0.00000   -0.02787    0.09092
 45 O    -0.17309   -0.19890    0.10233
 46 O     0.17309   -0.19890    0.10233
 47 O     0.00000   -0.00766   -0.01181
 48 O     0.00000   -0.00196    0.76590
 49 Mo   -0.00000    0.01666   -3.08930
 50 Mo   -0.00000    0.00417    2.34111
 51 O     2.47128    0.00021   -0.42694
 52 O    -2.47128    0.00021   -0.42694
 53 O    -0.00000    0.01821    2.33723
 54 O    -0.00000    0.00625   -2.99470
 55 Mo    0.00000   -0.02927    0.13012
 56 Mo    0.00000   -0.01485   -0.04185
 57 O     2.60236    0.02496   -0.27645
 58 O    -2.60236    0.02496   -0.27645
 59 O     0.00000   -0.07539    2.42822
 60 O    -0.00000    0.01649    0.03890
 61 Mo   -0.00000    0.01126   -0.03349
 62 Mo    0.00000    0.00147   -0.02327
 63 O    -0.00163    0.00222    0.00253
 64 O     0.00163    0.00222    0.00253
 65 O    -0.00000    0.05086   -0.07943
 66 O    -0.00000    0.01714    0.02297
 67 Mo   -0.00000    0.01574    0.02097
 68 Mo   -0.00000    0.08953    0.12008
 69 O    -0.02460   -0.01560    0.03092
 70 O     0.02460   -0.01560    0.03092
 71 O     0.00000   -0.01735   -0.02198
 72 N     0.00000   -0.00358   -0.00542
 73 N     0.00000   -0.07385    0.01756
 74 O     0.00000   -0.00199   -0.00078

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.792179   26.783590    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.431033   27.685578    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.108284   24.645948    ( 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  23:20:17  -4.53   +inf  -637.473961    3      1      
iter:   2  23:23:34  -4.67  -3.67  -637.481242    3      1      
iter:   3  23:26:50  -4.95  -3.02  -637.472917    3      1      
iter:   4  23:30:09  -5.41  -4.01  -637.472433    3      1      
iter:   5  23:33:32  -5.88  -4.79  -637.472356    2      1      
iter:   6  23:36:59  -5.88  -4.99  -637.472345    2      1      
iter:   7  23:40:25  -6.60  -4.97  -637.472345    2      1      
iter:   8  23:43:54  -6.73  -5.04  -637.472517    2      1      
iter:   9  23:47:22  -7.31  -4.67  -637.472256    2      1      
iter:  10  23:50:46  -7.15  -4.61  -637.472363    2      1      
iter:  11  23:53:50  -7.20  -4.95  -637.472386    2      1      
iter:  12  23:56:48  -7.80  -5.30  -637.472379    2      1      

Converged after 12 iterations.

Dipole moment: (-59.239657, -42.745091, -0.309627) |e|*Ang

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

Kinetic:       +212.479671
Potential:     -424.584635
External:        +0.000000
XC:            -437.631873
Entropy (-ST):   -1.244695
Local:          +12.886805
--------------------------
Free energy:   -638.094727
Extrapolated:  -637.472379

Fermi level: -5.15543

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.02626    0.04790
  0   319     -4.97298    0.03087
  0   320     -4.96597    0.02905
  0   321     -4.94496    0.02414

  1   318     -5.27235    0.33911
  1   319     -5.25177    0.32169
  1   320     -5.23248    0.30383
  1   321     -5.17221    0.24083



Forces in eV/Ang:
  0 O    -0.00000    0.00705    0.78096
  1 Mo    0.00000   -0.02392   -3.07068
  2 Mo    0.00000   -0.00341    2.34875
  3 O     2.47268    0.00106   -0.42423
  4 O    -2.47268    0.00106   -0.42423
  5 O     0.00000   -0.01745    2.34286
  6 O    -0.00000    0.00140   -3.01962
  7 Mo    0.00000   -0.18157   -0.17291
  8 Mo   -0.00000    0.05496   -0.15935
  9 O     2.62261    0.01829   -0.24630
 10 O    -2.62261    0.01829   -0.24630
 11 O     0.00000   -0.03292    2.20316
 12 O     0.00000    0.00657    0.02351
 13 Mo    0.00000   -0.15343   -0.03191
 14 Mo    0.00000   -0.00237   -0.02251
 15 O    -0.00256    0.01199    0.01480
 16 O     0.00256    0.01199    0.01480
 17 O     0.00000   -0.09479    0.59665
 18 O    -0.00000    0.00211   -0.02949
 19 Mo   -0.00000    0.02601    0.04790
 20 Mo   -0.00000    0.08789   -1.50293
 21 O    -0.12020    0.15315    0.24115
 22 O     0.12020    0.15315    0.24115
 23 O    -0.00000    0.02548   -0.06495
 24 O     0.00000   -0.00309    0.77227
 25 Mo    0.00000   -0.00145   -3.10600
 26 Mo    0.00000   -0.00198    2.35874
 27 O     2.47657   -0.00051   -0.42536
 28 O    -2.47657   -0.00051   -0.42536
 29 O    -0.00000    0.00631    2.32426
 30 O     0.00000   -0.01756   -2.99817
 31 Mo   -0.00000    0.25914   -0.09261
 32 Mo    0.00000   -0.01408    0.02399
 33 O     2.61364   -0.03254   -0.26543
 34 O    -2.61364   -0.03254   -0.26543
 35 O    -0.00000    0.03295    2.21840
 36 O     0.00000   -0.02963    0.04615
 37 Mo   -0.00000    0.17123   -0.07533
 38 Mo    0.00000    0.00683   -0.02638
 39 O     0.00105   -0.00859    0.01217
 40 O    -0.00105   -0.00859    0.01217
 41 O     0.00000   -0.04210    0.00281
 42 O     0.00000   -0.01310    0.01813
 43 Mo    0.00000   -0.02149    0.08857
 44 Mo    0.00000   -0.02806    0.07892
 45 O    -0.17293   -0.19914    0.10199
 46 O     0.17293   -0.19914    0.10199
 47 O     0.00000   -0.00778   -0.01148
 48 O     0.00000   -0.00196    0.76580
 49 Mo   -0.00000    0.01665   -3.08938
 50 Mo   -0.00000    0.00417    2.34081
 51 O     2.47122    0.00021   -0.42694
 52 O    -2.47122    0.00021   -0.42694
 53 O    -0.00000    0.01820    2.33731
 54 O    -0.00000    0.00625   -2.99447
 55 Mo    0.00000   -0.02926    0.13034
 56 Mo    0.00000   -0.01485   -0.04185
 57 O     2.60226    0.02496   -0.27642
 58 O    -2.60226    0.02496   -0.27642
 59 O     0.00000   -0.07539    2.42818
 60 O    -0.00000    0.01650    0.03897
 61 Mo   -0.00000    0.01132   -0.03340
 62 Mo    0.00000    0.00150   -0.02323
 63 O    -0.00152    0.00219    0.00265
 64 O     0.00152    0.00219    0.00265
 65 O    -0.00000    0.05089   -0.07950
 66 O    -0.00000    0.01716    0.02320
 67 Mo   -0.00000    0.01570    0.01983
 68 Mo   -0.00000    0.08962    0.12023
 69 O    -0.02462   -0.01561    0.03096
 70 O     0.02462   -0.01561    0.03096
 71 O     0.00000   -0.01718   -0.02149
 72 N    -0.00000    0.02406    0.01719
 73 N     0.00000   -0.08629    0.00097
 74 O     0.00000   -0.00061    0.01436

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.793114   26.784822    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.429835   27.688119    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.108080   24.646045    ( 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  00:13:38  -4.56   +inf  -637.472209    3      1      
iter:   2  00:16:58  -4.43  -3.52  -637.518312    3      1      
iter:   3  00:20:20  -4.70  -2.84  -637.472494    3      1      
iter:   4  00:23:36  -5.32  -4.38  -637.472515    2      1      
iter:   5  00:26:56  -5.71  -4.56  -637.472480    2      1      
iter:   6  00:30:13  -5.91  -4.72  -637.472651    2      1      
iter:   7  00:33:32  -6.42  -4.73  -637.472545    2      1      
iter:   8  00:36:49  -6.79  -5.08  -637.472618    2      1      
iter:   9  00:40:08  -6.92  -4.94  -637.472514    2      1      
iter:  10  00:43:27  -7.45  -4.96  -637.472575    2      1      

Converged after 10 iterations.

Dipole moment: (-59.239643, -42.744536, -0.310750) |e|*Ang

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

Kinetic:       +212.504230
Potential:     -424.605993
External:        +0.000000
XC:            -437.636195
Entropy (-ST):   -1.244685
Local:          +12.887726
--------------------------
Free energy:   -638.094917
Extrapolated:  -637.472575

Fermi level: -5.15647

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.02726    0.04789
  0   319     -4.97402    0.03087
  0   320     -4.96711    0.02908
  0   321     -4.94604    0.02415

  1   318     -5.27337    0.33910
  1   319     -5.25275    0.32164
  1   320     -5.23354    0.30386
  1   321     -5.17323    0.24080



Forces in eV/Ang:
  0 O    -0.00000    0.00705    0.78103
  1 Mo    0.00000   -0.02392   -3.07018
  2 Mo    0.00000   -0.00341    2.34933
  3 O     2.47271    0.00106   -0.42391
  4 O    -2.47271    0.00106   -0.42391
  5 O     0.00000   -0.01743    2.34297
  6 O    -0.00000    0.00138   -3.01939
  7 Mo    0.00000   -0.18156   -0.17270
  8 Mo   -0.00000    0.05496   -0.15899
  9 O     2.62258    0.01830   -0.24609
 10 O    -2.62258    0.01830   -0.24609
 11 O     0.00000   -0.03291    2.20361
 12 O     0.00000    0.00652    0.02391
 13 Mo    0.00000   -0.15340   -0.03212
 14 Mo    0.00000   -0.00235   -0.02294
 15 O    -0.00261    0.01198    0.01474
 16 O     0.00261    0.01198    0.01474
 17 O     0.00000   -0.09502    0.59658
 18 O    -0.00000    0.00212   -0.03005
 19 Mo   -0.00000    0.02629    0.04869
 20 Mo   -0.00000    0.08798   -1.50352
 21 O    -0.12021    0.15316    0.24105
 22 O     0.12021    0.15316    0.24105
 23 O    -0.00000    0.02546   -0.06582
 24 O     0.00000   -0.00308    0.77234
 25 Mo    0.00000   -0.00144   -3.10548
 26 Mo    0.00000   -0.00198    2.35932
 27 O     2.47659   -0.00051   -0.42505
 28 O    -2.47659   -0.00051   -0.42505
 29 O    -0.00000    0.00633    2.32445
 30 O     0.00000   -0.01756   -2.99796
 31 Mo   -0.00000    0.25912   -0.09246
 32 Mo    0.00000   -0.01409    0.02450
 33 O     2.61362   -0.03256   -0.26521
 34 O    -2.61362   -0.03256   -0.26521
 35 O    -0.00000    0.03294    2.21890
 36 O     0.00000   -0.02962    0.04678
 37 Mo   -0.00000    0.17118   -0.07566
 38 Mo    0.00000    0.00676   -0.02668
 39 O     0.00102   -0.00856    0.01212
 40 O    -0.00102   -0.00856    0.01212
 41 O     0.00000   -0.04215    0.00275
 42 O     0.00000   -0.01304    0.01784
 43 Mo    0.00000   -0.02186    0.08959
 44 Mo    0.00000   -0.02822    0.08545
 45 O    -0.17270   -0.19908    0.10200
 46 O     0.17270   -0.19908    0.10200
 47 O     0.00000   -0.00779   -0.01168
 48 O     0.00000   -0.00196    0.76587
 49 Mo   -0.00000    0.01663   -3.08887
 50 Mo   -0.00000    0.00417    2.34140
 51 O     2.47125    0.00021   -0.42663
 52 O    -2.47125    0.00021   -0.42663
 53 O    -0.00000    0.01818    2.33745
 54 O    -0.00000    0.00628   -2.99425
 55 Mo    0.00000   -0.02925    0.13044
 56 Mo    0.00000   -0.01486   -0.04146
 57 O     2.60224    0.02497   -0.27621
 58 O    -2.60224    0.02497   -0.27621
 59 O     0.00000   -0.07538    2.42878
 60 O    -0.00000    0.01650    0.03945
 61 Mo   -0.00000    0.01139   -0.03364
 62 Mo    0.00000    0.00155   -0.02332
 63 O    -0.00157    0.00217    0.00265
 64 O     0.00157    0.00217    0.00265
 65 O    -0.00000    0.05105   -0.07957
 66 O    -0.00000    0.01702    0.02305
 67 Mo   -0.00000    0.01570    0.02078
 68 Mo   -0.00000    0.08979    0.12021
 69 O    -0.02465   -0.01571    0.03136
 70 O     0.02465   -0.01571    0.03136
 71 O     0.00000   -0.01734   -0.02182
 72 N    -0.00000    0.00215    0.00256
 73 N     0.00000   -0.10597    0.02078
 74 O     0.00000   -0.00105    0.00758

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.796916   26.790249    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.424280   27.700194    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.107201   24.646420    ( 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  01:04:45  -3.28   +inf  -637.473339    2      1      
iter:   2  01:07:59  -3.75  -3.30  -637.572907    3      1      
iter:   3  01:11:18  -4.06  -2.65  -637.472880    3      1      
iter:   4  01:14:38  -4.54  -4.06  -637.472891    3      1      
iter:   5  01:17:59  -4.65  -4.13  -637.472296    2      1      
iter:   6  01:21:20  -4.73  -4.02  -637.472826    3      1      
iter:   7  01:24:40  -5.57  -4.46  -637.472698    2      1      
iter:   8  01:27:58  -5.86  -4.65  -637.473092    3      1      
iter:   9  01:31:20  -5.91  -4.24  -637.472323    2      1      
iter:  10  01:34:42  -6.07  -4.10  -637.472740    2      1      
iter:  11  01:38:02  -6.42  -4.43  -637.472709    2      1      
iter:  12  01:41:24  -6.93  -4.97  -637.472716    2      1      
iter:  13  01:44:44  -6.71  -4.90  -637.472672    2      1      
iter:  14  01:48:05  -7.11  -4.94  -637.472795    2      1      
iter:  15  01:51:25  -7.26  -4.87  -637.472659    2      1      
iter:  16  01:54:45  -7.34  -5.06  -637.472716    2      1      
iter:  17  01:57:55  -7.73  -5.25  -637.472698    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239652, -42.744589, -0.310883) |e|*Ang

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

Kinetic:       +212.439756
Potential:     -424.556519
External:        +0.000000
XC:            -437.623551
Entropy (-ST):   -1.244737
Local:          +12.889983
--------------------------
Free energy:   -638.095066
Extrapolated:  -637.472698

Fermi level: -5.15650

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.02740    0.04793
  0   319     -4.97408    0.03087
  0   320     -4.96698    0.02903
  0   321     -4.94603    0.02414

  1   318     -5.27339    0.33908
  1   319     -5.25286    0.32171
  1   320     -5.23349    0.30377
  1   321     -5.17336    0.24091



Forces in eV/Ang:
  0 O    -0.00000    0.00705    0.78109
  1 Mo    0.00000   -0.02393   -3.07029
  2 Mo    0.00000   -0.00341    2.34921
  3 O     2.47292    0.00106   -0.42405
  4 O    -2.47292    0.00106   -0.42405
  5 O     0.00000   -0.01744    2.34279
  6 O    -0.00000    0.00139   -3.01939
  7 Mo    0.00000   -0.18156   -0.17277
  8 Mo   -0.00000    0.05498   -0.15928
  9 O     2.62262    0.01829   -0.24628
 10 O    -2.62262    0.01829   -0.24628
 11 O     0.00000   -0.03293    2.20322
 12 O     0.00000    0.00652    0.02356
 13 Mo    0.00000   -0.15335   -0.03202
 14 Mo    0.00000   -0.00235   -0.02282
 15 O    -0.00262    0.01199    0.01455
 16 O     0.00262    0.01199    0.01455
 17 O     0.00000   -0.09521    0.59676
 18 O    -0.00000    0.00208   -0.02988
 19 Mo   -0.00000    0.02616    0.04819
 20 Mo   -0.00000    0.08870   -1.50316
 21 O    -0.12018    0.15315    0.24101
 22 O     0.12018    0.15315    0.24101
 23 O    -0.00000    0.02527   -0.06578
 24 O     0.00000   -0.00309    0.77241
 25 Mo    0.00000   -0.00144   -3.10559
 26 Mo    0.00000   -0.00199    2.35920
 27 O     2.47680   -0.00051   -0.42519
 28 O    -2.47680   -0.00051   -0.42519
 29 O    -0.00000    0.00633    2.32430
 30 O     0.00000   -0.01758   -2.99795
 31 Mo   -0.00000    0.25913   -0.09251
 32 Mo    0.00000   -0.01410    0.02419
 33 O     2.61365   -0.03254   -0.26543
 34 O    -2.61365   -0.03254   -0.26543
 35 O    -0.00000    0.03293    2.21848
 36 O     0.00000   -0.02962    0.04644
 37 Mo   -0.00000    0.17126   -0.07540
 38 Mo    0.00000    0.00677   -0.02651
 39 O     0.00101   -0.00859    0.01192
 40 O    -0.00101   -0.00859    0.01192
 41 O     0.00000   -0.04240    0.00332
 42 O     0.00000   -0.01305    0.01780
 43 Mo    0.00000   -0.02160    0.08903
 44 Mo    0.00000   -0.02993    0.10353
 45 O    -0.17283   -0.19907    0.10129
 46 O     0.17283   -0.19907    0.10129
 47 O     0.00000   -0.00731   -0.01225
 48 O     0.00000   -0.00196    0.76593
 49 Mo   -0.00000    0.01664   -3.08896
 50 Mo   -0.00000    0.00417    2.34127
 51 O     2.47147    0.00020   -0.42677
 52 O    -2.47147    0.00020   -0.42677
 53 O    -0.00000    0.01819    2.33727
 54 O    -0.00000    0.00629   -2.99425
 55 Mo    0.00000   -0.02926    0.13043
 56 Mo    0.00000   -0.01486   -0.04176
 57 O     2.60226    0.02496   -0.27642
 58 O    -2.60226    0.02496   -0.27642
 59 O     0.00000   -0.07537    2.42836
 60 O    -0.00000    0.01646    0.03910
 61 Mo   -0.00000    0.01149   -0.03358
 62 Mo    0.00000    0.00156   -0.02324
 63 O    -0.00160    0.00219    0.00243
 64 O     0.00160    0.00219    0.00243
 65 O    -0.00000    0.05093   -0.07932
 66 O    -0.00000    0.01707    0.02301
 67 Mo   -0.00000    0.01512    0.02032
 68 Mo   -0.00000    0.09017    0.12034
 69 O    -0.02536   -0.01628    0.03159
 70 O     0.02536   -0.01628    0.03159
 71 O     0.00000   -0.01705   -0.02175
 72 N    -0.00000    0.01015    0.02010
 73 N     0.00000   -0.09221   -0.11880
 74 O    -0.00000    0.00482   -0.01302

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.797212   26.790935    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.423799   27.700465    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.107222   24.646264    ( 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  02:15:27  -5.18   +inf  -637.474120    3      1      
iter:   2  02:18:51  -4.71  -3.61  -637.492109    3      1      
iter:   3  02:22:11  -4.96  -3.03  -637.471651    3      1      
iter:   4  02:25:26  -5.43  -3.63  -637.472746    3      1      
iter:   5  02:28:40  -6.05  -4.59  -637.472832    3      1      
iter:   6  02:31:57  -6.18  -4.61  -637.472733    3      1      
iter:   7  02:35:18  -6.49  -4.78  -637.472816    2      1      
iter:   8  02:38:40  -6.60  -4.74  -637.472706    3      1      
iter:   9  02:42:01  -6.93  -5.13  -637.472709    2      1      
iter:  10  02:45:18  -7.55  -5.19  -637.472746    2      1      

Converged after 10 iterations.

Dipole moment: (-59.239616, -42.743254, -0.313483) |e|*Ang

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

Kinetic:       +212.624846
Potential:     -424.708453
External:        +0.000000
XC:            -437.656968
Entropy (-ST):   -1.244635
Local:          +12.890146
--------------------------
Free energy:   -638.095063
Extrapolated:  -637.472746

Fermi level: -5.15894

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.02962    0.04785
  0   319     -4.97648    0.03086
  0   320     -4.96959    0.02908
  0   321     -4.94852    0.02415

  1   318     -5.27590    0.33914
  1   319     -5.25519    0.32160
  1   320     -5.23611    0.30395
  1   321     -5.17560    0.24069



Forces in eV/Ang:
  0 O    -0.00000    0.00705    0.78163
  1 Mo    0.00000   -0.02393   -3.07046
  2 Mo    0.00000   -0.00341    2.34962
  3 O     2.47233    0.00106   -0.42405
  4 O    -2.47233    0.00106   -0.42405
  5 O     0.00000   -0.01743    2.34241
  6 O    -0.00000    0.00139   -3.02021
  7 Mo    0.00000   -0.18157   -0.17342
  8 Mo   -0.00000    0.05497   -0.15961
  9 O     2.62262    0.01830   -0.24643
 10 O    -2.62262    0.01830   -0.24643
 11 O     0.00000   -0.03292    2.20356
 12 O     0.00000    0.00656    0.02385
 13 Mo    0.00000   -0.15342   -0.03213
 14 Mo    0.00000   -0.00234   -0.02292
 15 O    -0.00242    0.01197    0.01472
 16 O     0.00242    0.01197    0.01472
 17 O     0.00000   -0.09534    0.59719
 18 O    -0.00000    0.00208   -0.02953
 19 Mo   -0.00000    0.02649    0.04687
 20 Mo   -0.00000    0.08867   -1.50740
 21 O    -0.12009    0.15325    0.24005
 22 O     0.12009    0.15325    0.24005
 23 O    -0.00000    0.02523   -0.06816
 24 O     0.00000   -0.00309    0.77294
 25 Mo    0.00000   -0.00145   -3.10577
 26 Mo    0.00000   -0.00199    2.35961
 27 O     2.47622   -0.00051   -0.42518
 28 O    -2.47622   -0.00051   -0.42518
 29 O    -0.00000    0.00632    2.32387
 30 O     0.00000   -0.01755   -2.99878
 31 Mo   -0.00000    0.25913   -0.09319
 32 Mo    0.00000   -0.01410    0.02381
 33 O     2.61365   -0.03255   -0.26556
 34 O    -2.61365   -0.03255   -0.26556
 35 O    -0.00000    0.03293    2.21897
 36 O     0.00000   -0.02964    0.04666
 37 Mo   -0.00000    0.17127   -0.07560
 38 Mo    0.00000    0.00681   -0.02695
 39 O     0.00120   -0.00851    0.01215
 40 O    -0.00120   -0.00851    0.01215
 41 O     0.00000   -0.04239    0.00350
 42 O     0.00000   -0.01309    0.01817
 43 Mo    0.00000   -0.02205    0.08790
 44 Mo    0.00000   -0.02998    0.09547
 45 O    -0.17262   -0.19918    0.10043
 46 O     0.17262   -0.19918    0.10043
 47 O     0.00000   -0.00758   -0.01399
 48 O     0.00000   -0.00196    0.76647
 49 Mo   -0.00000    0.01665   -3.08915
 50 Mo   -0.00000    0.00418    2.34169
 51 O     2.47087    0.00021   -0.42677
 52 O    -2.47087    0.00021   -0.42677
 53 O    -0.00000    0.01819    2.33686
 54 O    -0.00000    0.00626   -2.99507
 55 Mo    0.00000   -0.02925    0.12977
 56 Mo    0.00000   -0.01486   -0.04207
 57 O     2.60226    0.02496   -0.27655
 58 O    -2.60226    0.02496   -0.27655
 59 O     0.00000   -0.07537    2.42874
 60 O    -0.00000    0.01646    0.03935
 61 Mo   -0.00000    0.01153   -0.03381
 62 Mo    0.00000    0.00148   -0.02354
 63 O    -0.00143    0.00212    0.00270
 64 O     0.00143    0.00212    0.00270
 65 O    -0.00000    0.05108   -0.07911
 66 O    -0.00000    0.01706    0.02334
 67 Mo   -0.00000    0.01526    0.01839
 68 Mo   -0.00000    0.09009    0.11728
 69 O    -0.02515   -0.01627    0.03087
 70 O     0.02515   -0.01627    0.03087
 71 O     0.00000   -0.01698   -0.02367
 72 N     0.00000   -0.04961   -0.06226
 73 N     0.00000   -0.03925   -0.03044
 74 O    -0.00000    0.00573   -0.00925

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.797102   26.790792    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.424342   27.700172    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.107317   24.646143    ( 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  03:19:11  -4.92   +inf  -637.480319    2      1      
iter:   2  03:22:19  -3.54  -3.04  -637.835516    3      1      
iter:   3  03:25:32  -3.84  -2.36  -637.473483    3      1      
iter:   4  03:28:42  -4.62  -3.99  -637.472945    3      1      
iter:   5  03:31:53  -5.02  -4.42  -637.472804    2      1      
iter:   6  03:35:09  -5.39  -4.61  -637.472774    2      1      
iter:   7  03:38:25  -5.66  -4.88  -637.472664    2      1      
iter:   8  03:41:42  -6.01  -5.12  -637.472682    2      1      
iter:   9  03:44:58  -6.31  -5.21  -637.472679    2      1      
iter:  10  03:48:07  -6.63  -5.27  -637.472708    2      1      
iter:  11  03:50:58  -6.91  -5.35  -637.472704    2      1      
iter:  12  03:53:38  -7.19  -5.45  -637.472693    2      1      
iter:  13  03:56:16  -7.51  -5.46  -637.472724    2      1      

Converged after 13 iterations.

Dipole moment: (-59.239665, -42.744896, -0.309789) |e|*Ang

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

Kinetic:       +212.549766
Potential:     -424.644029
External:        +0.000000
XC:            -437.645590
Entropy (-ST):   -1.244672
Local:          +12.889465
--------------------------
Free energy:   -638.095060
Extrapolated:  -637.472724

Fermi level: -5.15567

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.02644    0.04788
  0   319     -4.97322    0.03087
  0   320     -4.96623    0.02905
  0   321     -4.94520    0.02414

  1   318     -5.27260    0.33912
  1   319     -5.25198    0.32167
  1   320     -5.23274    0.30386
  1   321     -5.17242    0.24079



Forces in eV/Ang:
  0 O    -0.00000    0.00706    0.78091
  1 Mo    0.00000   -0.02392   -3.07051
  2 Mo    0.00000   -0.00341    2.34894
  3 O     2.47266    0.00106   -0.42404
  4 O    -2.47266    0.00106   -0.42404
  5 O     0.00000   -0.01743    2.34264
  6 O    -0.00000    0.00139   -3.01954
  7 Mo    0.00000   -0.18156   -0.17314
  8 Mo   -0.00000    0.05497   -0.15951
  9 O     2.62265    0.01829   -0.24636
 10 O    -2.62265    0.01829   -0.24636
 11 O     0.00000   -0.03291    2.20346
 12 O     0.00000    0.00643    0.02373
 13 Mo    0.00000   -0.15342   -0.03192
 14 Mo    0.00000   -0.00234   -0.02264
 15 O    -0.00256    0.01197    0.01473
 16 O     0.00256    0.01197    0.01473
 17 O     0.00000   -0.09521    0.59649
 18 O    -0.00000    0.00209   -0.02972
 19 Mo   -0.00000    0.02616    0.04844
 20 Mo   -0.00000    0.08850   -1.50275
 21 O    -0.12011    0.15321    0.24127
 22 O     0.12011    0.15321    0.24127
 23 O    -0.00000    0.02541   -0.06493
 24 O     0.00000   -0.00308    0.77223
 25 Mo    0.00000   -0.00145   -3.10580
 26 Mo    0.00000   -0.00199    2.35892
 27 O     2.47654   -0.00051   -0.42518
 28 O    -2.47654   -0.00051   -0.42518
 29 O    -0.00000    0.00633    2.32425
 30 O     0.00000   -0.01754   -2.99811
 31 Mo   -0.00000    0.25912   -0.09292
 32 Mo    0.00000   -0.01410    0.02404
 33 O     2.61368   -0.03256   -0.26551
 34 O    -2.61368   -0.03256   -0.26551
 35 O    -0.00000    0.03295    2.21878
 36 O     0.00000   -0.02961    0.04658
 37 Mo   -0.00000    0.17131   -0.07541
 38 Mo    0.00000    0.00678   -0.02646
 39 O     0.00106   -0.00856    0.01207
 40 O    -0.00106   -0.00856    0.01207
 41 O     0.00000   -0.04235    0.00304
 42 O     0.00000   -0.01301    0.01766
 43 Mo    0.00000   -0.02171    0.08933
 44 Mo    0.00000   -0.03044    0.09038
 45 O    -0.17256   -0.19933    0.10179
 46 O     0.17256   -0.19933    0.10179
 47 O     0.00000   -0.00778   -0.01124
 48 O     0.00000   -0.00197    0.76574
 49 Mo   -0.00000    0.01663   -3.08918
 50 Mo   -0.00000    0.00417    2.34100
 51 O     2.47120    0.00021   -0.42675
 52 O    -2.47120    0.00021   -0.42675
 53 O    -0.00000    0.01818    2.33713
 54 O    -0.00000    0.00627   -2.99442
 55 Mo    0.00000   -0.02924    0.13007
 56 Mo    0.00000   -0.01485   -0.04197
 57 O     2.60230    0.02497   -0.27650
 58 O    -2.60230    0.02497   -0.27650
 59 O     0.00000   -0.07538    2.42863
 60 O    -0.00000    0.01654    0.03930
 61 Mo   -0.00000    0.01149   -0.03362
 62 Mo    0.00000    0.00154   -0.02309
 63 O    -0.00168    0.00218    0.00265
 64 O     0.00168    0.00218    0.00265
 65 O    -0.00000    0.05096   -0.07953
 66 O    -0.00000    0.01704    0.02290
 67 Mo   -0.00000    0.01538    0.02027
 68 Mo   -0.00000    0.09028    0.12072
 69 O    -0.02511   -0.01601    0.03179
 70 O     0.02511   -0.01601    0.03179
 71 O     0.00000   -0.01692   -0.02081
 72 N     0.00000   -0.03716   -0.03655
 73 N     0.00000   -0.05345   -0.04704
 74 O    -0.00000    0.00418    0.00282

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.797349   26.791610    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.425177   27.700465    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.107521   24.646051    ( 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  04:05:14  -5.15   +inf  -637.473244    3      1      
iter:   2  04:08:24  -4.10  -3.33  -637.579220    3      1      
iter:   3  04:11:36  -4.36  -2.64  -637.472733    3      1      
iter:   4  04:14:51  -5.11  -4.51  -637.472594    1      1      
iter:   5  04:18:06  -5.57  -4.83  -637.472644    2      1      
iter:   6  04:21:18  -5.86  -4.93  -637.472548    2      1      
iter:   7  04:24:32  -6.25  -5.18  -637.472588    2      1      
iter:   8  04:27:47  -6.61  -5.20  -637.472592    2      1      
iter:   9  04:31:01  -6.89  -5.31  -637.472611    2      1      
iter:  10  04:34:20  -7.20  -5.42  -637.472639    2      1      
iter:  11  04:37:33  -7.34  -5.20  -637.472541    2      1      
iter:  12  04:40:39  -7.75  -5.03  -637.472598    2      1      

Converged after 12 iterations.

Dipole moment: (-59.239647, -42.744437, -0.310841) |e|*Ang

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

Kinetic:       +212.588362
Potential:     -424.676540
External:        +0.000000
XC:            -437.651746
Entropy (-ST):   -1.244722
Local:          +12.889687
--------------------------
Free energy:   -638.094959
Extrapolated:  -637.472598

Fermi level: -5.15653

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.02743    0.04793
  0   319     -4.97410    0.03087
  0   320     -4.96703    0.02904
  0   321     -4.94603    0.02413

  1   318     -5.27344    0.33910
  1   319     -5.25292    0.32174
  1   320     -5.23351    0.30377
  1   321     -5.17337    0.24089



Forces in eV/Ang:
  0 O    -0.00000    0.00706    0.78091
  1 Mo    0.00000   -0.02393   -3.07044
  2 Mo    0.00000   -0.00341    2.34930
  3 O     2.47286    0.00106   -0.42400
  4 O    -2.47286    0.00106   -0.42400
  5 O     0.00000   -0.01744    2.34286
  6 O    -0.00000    0.00139   -3.01957
  7 Mo    0.00000   -0.18154   -0.17293
  8 Mo   -0.00000    0.05497   -0.15918
  9 O     2.62273    0.01830   -0.24619
 10 O    -2.62273    0.01830   -0.24619
 11 O     0.00000   -0.03292    2.20353
 12 O     0.00000    0.00647    0.02381
 13 Mo    0.00000   -0.15340   -0.03173
 14 Mo    0.00000   -0.00234   -0.02235
 15 O    -0.00258    0.01194    0.01482
 16 O     0.00258    0.01194    0.01482
 17 O     0.00000   -0.09515    0.59678
 18 O    -0.00000    0.00211   -0.02963
 19 Mo   -0.00000    0.02646    0.04847
 20 Mo   -0.00000    0.08838   -1.50326
 21 O    -0.12026    0.15312    0.24125
 22 O     0.12026    0.15312    0.24125
 23 O    -0.00000    0.02540   -0.06616
 24 O     0.00000   -0.00308    0.77223
 25 Mo    0.00000   -0.00144   -3.10573
 26 Mo    0.00000   -0.00198    2.35927
 27 O     2.47675   -0.00051   -0.42513
 28 O    -2.47675   -0.00051   -0.42513
 29 O    -0.00000    0.00633    2.32439
 30 O     0.00000   -0.01757   -2.99816
 31 Mo   -0.00000    0.25910   -0.09268
 32 Mo    0.00000   -0.01411    0.02432
 33 O     2.61377   -0.03256   -0.26534
 34 O    -2.61377   -0.03256   -0.26534
 35 O    -0.00000    0.03294    2.21889
 36 O     0.00000   -0.02962    0.04665
 37 Mo   -0.00000    0.17134   -0.07517
 38 Mo    0.00000    0.00681   -0.02603
 39 O     0.00102   -0.00855    0.01214
 40 O    -0.00102   -0.00855    0.01214
 41 O     0.00000   -0.04231    0.00282
 42 O     0.00000   -0.01310    0.01775
 43 Mo    0.00000   -0.02198    0.08936
 44 Mo    0.00000   -0.03013    0.08635
 45 O    -0.17258   -0.19937    0.10174
 46 O     0.17258   -0.19937    0.10174
 47 O     0.00000   -0.00757   -0.01211
 48 O     0.00000   -0.00197    0.76575
 49 Mo   -0.00000    0.01664   -3.08912
 50 Mo   -0.00000    0.00417    2.34134
 51 O     2.47140    0.00021   -0.42671
 52 O    -2.47140    0.00021   -0.42671
 53 O    -0.00000    0.01819    2.33734
 54 O    -0.00000    0.00629   -2.99447
 55 Mo    0.00000   -0.02925    0.13028
 56 Mo    0.00000   -0.01484   -0.04166
 57 O     2.60239    0.02497   -0.27632
 58 O    -2.60239    0.02497   -0.27632
 59 O     0.00000   -0.07538    2.42880
 60 O    -0.00000    0.01652    0.03935
 61 Mo   -0.00000    0.01140   -0.03330
 62 Mo    0.00000    0.00151   -0.02276
 63 O    -0.00172    0.00220    0.00265
 64 O     0.00172    0.00220    0.00265
 65 O    -0.00000    0.05097   -0.07924
 66 O    -0.00000    0.01710    0.02298
 67 Mo   -0.00000    0.01548    0.02026
 68 Mo   -0.00000    0.09016    0.12002
 69 O    -0.02497   -0.01582    0.03158
 70 O     0.02497   -0.01582    0.03158
 71 O     0.00000   -0.01715   -0.02187
 72 N     0.00000   -0.04737   -0.04958
 73 N     0.00000   -0.05138   -0.04048
 74 O    -0.00000    0.00415    0.00620

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.799104   26.796370    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.427705   27.705930    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.108216   24.645600    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:59:03  -3.86   +inf  -637.472947    3      1      
iter:   2  05:02:28  -4.51  -3.71  -637.476152    3      1      
iter:   3  05:05:54  -4.89  -3.15  -637.473945    3      1      
iter:   4  05:09:15  -5.33  -3.73  -637.472247    3      1      
iter:   5  05:12:32  -5.40  -4.32  -637.471807    3      1      
iter:   6  05:15:49  -5.31  -4.33  -637.472003    3      1      
iter:   7  05:19:06  -6.21  -4.61  -637.471862    2      1      
iter:   8  05:22:21  -6.34  -4.52  -637.472043    2      1      
iter:   9  05:25:36  -6.18  -4.76  -637.471917    3      1      
iter:  10  05:28:51  -6.66  -4.85  -637.471984    2      1      
iter:  11  05:32:07  -6.86  -4.96  -637.471971    2      1      
iter:  12  05:35:22  -7.62  -5.06  -637.471980    2      1      

Converged after 12 iterations.

Dipole moment: (-59.239682, -42.744683, -0.309890) |e|*Ang

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

Kinetic:       +212.445403
Potential:     -424.561904
External:        +0.000000
XC:            -437.622959
Entropy (-ST):   -1.244687
Local:          +12.889824
--------------------------
Free energy:   -638.094323
Extrapolated:  -637.471980

Fermi level: -5.15598

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.02685    0.04792
  0   319     -4.97353    0.03086
  0   320     -4.96655    0.02906
  0   321     -4.94544    0.02413

  1   318     -5.27292    0.33913
  1   319     -5.25239    0.32175
  1   320     -5.23300    0.30380
  1   321     -5.17277    0.24084



Forces in eV/Ang:
  0 O    -0.00000    0.00705    0.78060
  1 Mo    0.00000   -0.02393   -3.07116
  2 Mo    0.00000   -0.00341    2.34837
  3 O     2.47260    0.00106   -0.42416
  4 O    -2.47260    0.00106   -0.42416
  5 O     0.00000   -0.01746    2.34284
  6 O    -0.00000    0.00138   -3.02002
  7 Mo    0.00000   -0.18156   -0.17292
  8 Mo   -0.00000    0.05497   -0.15925
  9 O     2.62279    0.01829   -0.24624
 10 O    -2.62279    0.01829   -0.24624
 11 O     0.00000   -0.03292    2.20348
 12 O     0.00000    0.00660    0.02372
 13 Mo    0.00000   -0.15347   -0.03170
 14 Mo    0.00000   -0.00234   -0.02232
 15 O    -0.00253    0.01199    0.01493
 16 O     0.00253    0.01199    0.01493
 17 O     0.00000   -0.09497    0.59632
 18 O    -0.00000    0.00215   -0.02953
 19 Mo   -0.00000    0.02635    0.04955
 20 Mo   -0.00000    0.08807   -1.49938
 21 O    -0.12022    0.15305    0.24161
 22 O     0.12022    0.15305    0.24161
 23 O    -0.00000    0.02558   -0.06364
 24 O     0.00000   -0.00309    0.77190
 25 Mo    0.00000   -0.00145   -3.10649
 26 Mo    0.00000   -0.00198    2.35836
 27 O     2.47649   -0.00051   -0.42529
 28 O    -2.47649   -0.00051   -0.42529
 29 O    -0.00000    0.00632    2.32426
 30 O     0.00000   -0.01756   -2.99858
 31 Mo   -0.00000    0.25912   -0.09260
 32 Mo    0.00000   -0.01409    0.02415
 33 O     2.61384   -0.03254   -0.26538
 34 O    -2.61384   -0.03254   -0.26538
 35 O    -0.00000    0.03294    2.21884
 36 O     0.00000   -0.02963    0.04644
 37 Mo   -0.00000    0.17140   -0.07524
 38 Mo    0.00000    0.00682   -0.02617
 39 O     0.00109   -0.00859    0.01224
 40 O    -0.00109   -0.00859    0.01224
 41 O     0.00000   -0.04212    0.00209
 42 O     0.00000   -0.01301    0.01788
 43 Mo    0.00000   -0.02190    0.09052
 44 Mo    0.00000   -0.03030    0.06398
 45 O    -0.17267   -0.19962    0.10238
 46 O     0.17267   -0.19962    0.10238
 47 O     0.00000   -0.00779   -0.00994
 48 O     0.00000   -0.00196    0.76544
 49 Mo   -0.00000    0.01665   -3.08986
 50 Mo   -0.00000    0.00417    2.34043
 51 O     2.47115    0.00021   -0.42687
 52 O    -2.47115    0.00021   -0.42687
 53 O    -0.00000    0.01821    2.33731
 54 O    -0.00000    0.00627   -2.99487
 55 Mo    0.00000   -0.02925    0.13034
 56 Mo    0.00000   -0.01484   -0.04175
 57 O     2.60245    0.02496   -0.27636
 58 O    -2.60245    0.02496   -0.27636
 59 O     0.00000   -0.07538    2.42865
 60 O    -0.00000    0.01645    0.03922
 61 Mo   -0.00000    0.01120   -0.03334
 62 Mo    0.00000    0.00148   -0.02304
 63 O    -0.00152    0.00220    0.00272
 64 O     0.00152    0.00220    0.00272
 65 O    -0.00000    0.05100   -0.07939
 66 O    -0.00000    0.01705    0.02311
 67 Mo   -0.00000    0.01581    0.02155
 68 Mo   -0.00000    0.09029    0.12192
 69 O    -0.02432   -0.01513    0.03100
 70 O     0.02432   -0.01513    0.03100
 71 O     0.00000   -0.01720   -0.01985
 72 N    -0.00000    0.02813    0.06720
 73 N     0.00000   -0.11103   -0.13507
 74 O     0.00000   -0.00462    0.03829

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.800125   26.798144    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.426903   27.707594    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.108164   24.645582    ( 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  06:02:16  -4.65   +inf  -637.472072    3      1      
iter:   2  06:05:31  -4.43  -3.52  -637.519841    3      1      
iter:   3  06:08:47  -4.69  -2.83  -637.471791    3      1      
iter:   4  06:12:07  -5.35  -4.19  -637.471992    2      1      
iter:   5  06:15:27  -5.82  -4.37  -637.472029    3      1      
iter:   6  06:18:46  -5.90  -4.46  -637.472003    3      1      
iter:   7  06:22:05  -6.14  -4.58  -637.472033    3      1      
iter:   8  06:25:25  -6.38  -4.60  -637.471913    3      1      
iter:   9  06:28:44  -6.74  -4.95  -637.472003    2      1      
iter:  10  06:32:01  -7.02  -4.80  -637.471899    2      1      
iter:  11  06:35:02  -7.60  -5.04  -637.471938    2      1      

Converged after 11 iterations.

Dipole moment: (-59.239603, -42.742733, -0.313579) |e|*Ang

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

Kinetic:       +212.702861
Potential:     -424.775251
External:        +0.000000
XC:            -437.668108
Entropy (-ST):   -1.244667
Local:          +12.890894
--------------------------
Free energy:   -638.094272
Extrapolated:  -637.471938

Fermi level: -5.15893

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.02966    0.04786
  0   319     -4.97647    0.03086
  0   320     -4.96961    0.02908
  0   321     -4.94849    0.02415

  1   318     -5.27585    0.33911
  1   319     -5.25517    0.32160
  1   320     -5.23605    0.30390
  1   321     -5.17563    0.24073



Forces in eV/Ang:
  0 O    -0.00000    0.00705    0.78158
  1 Mo    0.00000   -0.02392   -3.07010
  2 Mo    0.00000   -0.00341    2.34998
  3 O     2.47253    0.00106   -0.42394
  4 O    -2.47253    0.00106   -0.42394
  5 O     0.00000   -0.01743    2.34279
  6 O    -0.00000    0.00138   -3.01949
  7 Mo    0.00000   -0.18155   -0.17303
  8 Mo   -0.00000    0.05496   -0.15936
  9 O     2.62258    0.01831   -0.24624
 10 O    -2.62258    0.01831   -0.24624
 11 O     0.00000   -0.03291    2.20335
 12 O     0.00000    0.00651    0.02376
 13 Mo    0.00000   -0.15347   -0.03210
 14 Mo    0.00000   -0.00235   -0.02290
 15 O    -0.00245    0.01196    0.01468
 16 O     0.00245    0.01196    0.01468
 17 O     0.00000   -0.09520    0.59682
 18 O    -0.00000    0.00208   -0.02955
 19 Mo   -0.00000    0.02664    0.04657
 20 Mo   -0.00000    0.08841   -1.50814
 21 O    -0.11995    0.15320    0.24043
 22 O     0.11995    0.15320    0.24043
 23 O    -0.00000    0.02519   -0.06850
 24 O     0.00000   -0.00308    0.77289
 25 Mo    0.00000   -0.00144   -3.10539
 26 Mo    0.00000   -0.00199    2.35995
 27 O     2.47642   -0.00051   -0.42507
 28 O    -2.47642   -0.00051   -0.42507
 29 O    -0.00000    0.00632    2.32427
 30 O     0.00000   -0.01756   -2.99808
 31 Mo   -0.00000    0.25912   -0.09276
 32 Mo    0.00000   -0.01410    0.02409
 33 O     2.61361   -0.03257   -0.26536
 34 O    -2.61361   -0.03257   -0.26536
 35 O    -0.00000    0.03294    2.21881
 36 O     0.00000   -0.02964    0.04657
 37 Mo   -0.00000    0.17136   -0.07554
 38 Mo    0.00000    0.00683   -0.02679
 39 O     0.00109   -0.00851    0.01207
 40 O    -0.00109   -0.00851    0.01207
 41 O     0.00000   -0.04215    0.00225
 42 O     0.00000   -0.01312    0.01800
 43 Mo    0.00000   -0.02241    0.08777
 44 Mo    0.00000   -0.02803    0.06470
 45 O    -0.17230   -0.19958    0.10110
 46 O     0.17230   -0.19958    0.10110
 47 O     0.00000   -0.00794   -0.01387
 48 O     0.00000   -0.00196    0.76642
 49 Mo   -0.00000    0.01664   -3.08878
 50 Mo   -0.00000    0.00418    2.34203
 51 O     2.47108    0.00022   -0.42666
 52 O    -2.47108    0.00022   -0.42666
 53 O    -0.00000    0.01819    2.33724
 54 O    -0.00000    0.00629   -2.99439
 55 Mo    0.00000   -0.02925    0.13022
 56 Mo    0.00000   -0.01484   -0.04181
 57 O     2.60223    0.02497   -0.27636
 58 O    -2.60223    0.02497   -0.27636
 59 O     0.00000   -0.07538    2.42863
 60 O    -0.00000    0.01655    0.03926
 61 Mo   -0.00000    0.01128   -0.03366
 62 Mo    0.00000    0.00147   -0.02337
 63 O    -0.00158    0.00214    0.00259
 64 O     0.00158    0.00214    0.00259
 65 O    -0.00000    0.05118   -0.07945
 66 O    -0.00000    0.01711    0.02319
 67 Mo   -0.00000    0.01589    0.01795
 68 Mo   -0.00000    0.08951    0.11681
 69 O    -0.02413   -0.01530    0.03056
 70 O     0.02413   -0.01530    0.03056
 71 O     0.00000   -0.01697   -0.02371
 72 N     0.00000   -0.06331   -0.05904
 73 N     0.00000   -0.02394    0.00091
 74 O     0.00000    0.00004    0.02850

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.801345   26.801084    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.426643   27.711728    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.108190   24.645782    ( 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  07:00:48  -4.17   +inf  -637.477192    2      1      
iter:   2  07:04:14  -3.65  -3.10  -637.740093    3      1      
iter:   3  07:07:34  -3.92  -2.43  -637.472095    3      1      
iter:   4  07:11:00  -4.65  -4.19  -637.471720    2      1      
iter:   5  07:14:16  -5.05  -4.39  -637.471845    2      1      
iter:   6  07:17:35  -5.36  -4.53  -637.471637    2      1      
iter:   7  07:20:56  -5.74  -4.73  -637.471786    2      1      
iter:   8  07:24:11  -6.14  -4.70  -637.471792    2      1      
iter:   9  07:27:39  -6.37  -4.93  -637.471735    2      1      
iter:  10  07:31:10  -6.79  -4.82  -637.471936    2      1      
iter:  11  07:34:41  -6.96  -4.69  -637.471796    2      1      
iter:  12  07:37:57  -7.19  -5.15  -637.471793    2      1      
iter:  13  07:41:12  -7.46  -5.16  -637.471780    2      1      

Converged after 13 iterations.

Dipole moment: (-59.239659, -42.744278, -0.310220) |e|*Ang

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

Kinetic:       +212.601785
Potential:     -424.689828
External:        +0.000000
XC:            -437.652972
Entropy (-ST):   -1.244723
Local:          +12.891596
--------------------------
Free energy:   -638.094141
Extrapolated:  -637.471780

Fermi level: -5.15598

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.02680    0.04790
  0   319     -4.97351    0.03086
  0   320     -4.96664    0.02908
  0   321     -4.94555    0.02415

  1   318     -5.27287    0.33909
  1   319     -5.25225    0.32162
  1   320     -5.23302    0.30383
  1   321     -5.17276    0.24082



Forces in eV/Ang:
  0 O    -0.00000    0.00706    0.78106
  1 Mo    0.00000   -0.02391   -3.07037
  2 Mo    0.00000   -0.00341    2.35006
  3 O     2.47268    0.00106   -0.42386
  4 O    -2.47268    0.00106   -0.42386
  5 O     0.00000   -0.01743    2.34284
  6 O    -0.00000    0.00138   -3.01929
  7 Mo    0.00000   -0.18155   -0.17383
  8 Mo   -0.00000    0.05498   -0.15978
  9 O     2.62249    0.01830   -0.24660
 10 O    -2.62249    0.01830   -0.24660
 11 O     0.00000   -0.03291    2.20332
 12 O     0.00000    0.00649    0.02374
 13 Mo    0.00000   -0.15340   -0.03278
 14 Mo    0.00000   -0.00234   -0.02329
 15 O    -0.00262    0.01199    0.01419
 16 O     0.00262    0.01199    0.01419
 17 O     0.00000   -0.09517    0.59612
 18 O    -0.00000    0.00213   -0.02977
 19 Mo   -0.00000    0.02662    0.04803
 20 Mo   -0.00000    0.08840   -1.50315
 21 O    -0.11976    0.15313    0.24111
 22 O     0.11976    0.15313    0.24111
 23 O    -0.00000    0.02547   -0.06497
 24 O     0.00000   -0.00308    0.77236
 25 Mo    0.00000   -0.00144   -3.10564
 26 Mo    0.00000   -0.00199    2.36000
 27 O     2.47657   -0.00051   -0.42500
 28 O    -2.47657   -0.00051   -0.42500
 29 O    -0.00000    0.00632    2.32437
 30 O     0.00000   -0.01755   -2.99785
 31 Mo   -0.00000    0.25914   -0.09357
 32 Mo    0.00000   -0.01411    0.02364
 33 O     2.61351   -0.03254   -0.26573
 34 O    -2.61351   -0.03254   -0.26573
 35 O    -0.00000    0.03295    2.21867
 36 O     0.00000   -0.02966    0.04658
 37 Mo   -0.00000    0.17119   -0.07632
 38 Mo    0.00000    0.00681   -0.02731
 39 O     0.00095   -0.00855    0.01156
 40 O    -0.00095   -0.00855    0.01156
 41 O     0.00000   -0.04215    0.00252
 42 O     0.00000   -0.01311    0.01775
 43 Mo    0.00000   -0.02213    0.08937
 44 Mo    0.00000   -0.02899    0.07462
 45 O    -0.17235   -0.19939    0.10191
 46 O     0.17235   -0.19939    0.10191
 47 O     0.00000   -0.00835   -0.01100
 48 O     0.00000   -0.00197    0.76590
 49 Mo   -0.00000    0.01663   -3.08905
 50 Mo   -0.00000    0.00418    2.34210
 51 O     2.47123    0.00021   -0.42658
 52 O    -2.47123    0.00021   -0.42658
 53 O    -0.00000    0.01818    2.33729
 54 O    -0.00000    0.00628   -2.99418
 55 Mo    0.00000   -0.02927    0.12945
 56 Mo    0.00000   -0.01485   -0.04224
 57 O     2.60213    0.02495   -0.27673
 58 O    -2.60213    0.02495   -0.27673
 59 O     0.00000   -0.07538    2.42853
 60 O    -0.00000    0.01659    0.03911
 61 Mo   -0.00000    0.01140   -0.03445
 62 Mo    0.00000    0.00149   -0.02380
 63 O    -0.00176    0.00214    0.00200
 64 O     0.00176    0.00214    0.00200
 65 O    -0.00000    0.05116   -0.07970
 66 O    -0.00000    0.01713    0.02284
 67 Mo   -0.00000    0.01561    0.01997
 68 Mo   -0.00000    0.08983    0.12049
 69 O    -0.02449   -0.01539    0.03105
 70 O     0.02449   -0.01539    0.03105
 71 O     0.00000   -0.01671   -0.02066
 72 N     0.00000   -0.05157   -0.02308
 73 N     0.00000   -0.00759   -0.00356
 74 O     0.00000   -0.00207    0.02375

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.804469   26.809099    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.427419   27.721578    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.108544   24.645975    ( 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  07:56:34  -3.44   +inf  -637.475088    3      1      
iter:   2  07:59:51  -3.77  -3.20  -637.624268    3      1      
iter:   3  08:03:11  -4.06  -2.55  -637.471906    3      1      
iter:   4  08:06:29  -4.61  -3.83  -637.472148    3      1      
iter:   5  08:09:43  -4.69  -4.16  -637.471116    2      1      
iter:   6  08:12:59  -5.12  -3.96  -637.471777    3      1      
iter:   7  08:16:23  -5.82  -4.52  -637.471753    2      1      
iter:   8  08:19:51  -6.24  -4.69  -637.472156    2      1      
iter:   9  08:23:17  -6.10  -4.34  -637.471593    2      1      
iter:  10  08:26:42  -6.31  -4.20  -637.471828    2      1      
iter:  11  08:30:05  -6.75  -4.85  -637.471867    2      1      
iter:  12  08:33:27  -6.89  -4.95  -637.471809    2      1      
iter:  13  08:36:50  -7.47  -5.03  -637.471795    2      1      

Converged after 13 iterations.

Dipole moment: (-59.239666, -42.744135, -0.311103) |e|*Ang

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

Kinetic:       +212.540702
Potential:     -424.641625
External:        +0.000000
XC:            -437.640967
Entropy (-ST):   -1.244784
Local:          +12.892487
--------------------------
Free energy:   -638.094187
Extrapolated:  -637.471795

Fermi level: -5.15668

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.02761    0.04794
  0   319     -4.97423    0.03086
  0   320     -4.96728    0.02906
  0   321     -4.94624    0.02415

  1   318     -5.27352    0.33905
  1   319     -5.25298    0.32165
  1   320     -5.23365    0.30375
  1   321     -5.17356    0.24093



Forces in eV/Ang:
  0 O    -0.00000    0.00706    0.78101
  1 Mo    0.00000   -0.02392   -3.07011
  2 Mo    0.00000   -0.00341    2.35023
  3 O     2.47301    0.00106   -0.42370
  4 O    -2.47301    0.00106   -0.42370
  5 O     0.00000   -0.01743    2.34280
  6 O    -0.00000    0.00138   -3.01919
  7 Mo    0.00000   -0.18156   -0.17330
  8 Mo   -0.00000    0.05498   -0.15955
  9 O     2.62251    0.01831   -0.24651
 10 O    -2.62251    0.01831   -0.24651
 11 O     0.00000   -0.03292    2.20314
 12 O     0.00000    0.00651    0.02365
 13 Mo    0.00000   -0.15340   -0.03258
 14 Mo    0.00000   -0.00237   -0.02335
 15 O    -0.00267    0.01197    0.01415
 16 O     0.00267    0.01197    0.01415
 17 O     0.00000   -0.09521    0.59606
 18 O    -0.00000    0.00216   -0.03020
 19 Mo   -0.00000    0.02656    0.04812
 20 Mo   -0.00000    0.08875   -1.50257
 21 O    -0.11984    0.15310    0.24139
 22 O     0.11984    0.15310    0.24139
 23 O    -0.00000    0.02542   -0.06543
 24 O     0.00000   -0.00308    0.77230
 25 Mo    0.00000   -0.00143   -3.10538
 26 Mo    0.00000   -0.00199    2.36021
 27 O     2.47690   -0.00051   -0.42484
 28 O    -2.47690   -0.00051   -0.42484
 29 O    -0.00000    0.00632    2.32433
 30 O     0.00000   -0.01759   -2.99775
 31 Mo   -0.00000    0.25914   -0.09307
 32 Mo    0.00000   -0.01411    0.02385
 33 O     2.61352   -0.03255   -0.26565
 34 O    -2.61352   -0.03255   -0.26565
 35 O    -0.00000    0.03287    2.21854
 36 O     0.00000   -0.02968    0.04661
 37 Mo   -0.00000    0.17118   -0.07620
 38 Mo    0.00000    0.00678   -0.02714
 39 O     0.00092   -0.00857    0.01149
 40 O    -0.00092   -0.00857    0.01149
 41 O     0.00000   -0.04209    0.00249
 42 O     0.00000   -0.01312    0.01763
 43 Mo    0.00000   -0.02206    0.08960
 44 Mo    0.00000   -0.02934    0.08461
 45 O    -0.17274   -0.19916    0.10224
 46 O     0.17274   -0.19916    0.10224
 47 O     0.00000   -0.00800   -0.01165
 48 O     0.00000   -0.00196    0.76584
 49 Mo   -0.00000    0.01662   -3.08878
 50 Mo   -0.00000    0.00418    2.34229
 51 O     2.47156    0.00021   -0.42642
 52 O    -2.47156    0.00021   -0.42642
 53 O    -0.00000    0.01818    2.33726
 54 O    -0.00000    0.00631   -2.99409
 55 Mo    0.00000   -0.02926    0.12994
 56 Mo    0.00000   -0.01486   -0.04205
 57 O     2.60214    0.02495   -0.27664
 58 O    -2.60214    0.02495   -0.27664
 59 O     0.00000   -0.07532    2.42851
 60 O    -0.00000    0.01661    0.03911
 61 Mo   -0.00000    0.01135   -0.03427
 62 Mo    0.00000    0.00159   -0.02374
 63 O    -0.00178    0.00218    0.00194
 64 O     0.00178    0.00218    0.00194
 65 O    -0.00000    0.05125   -0.07964
 66 O    -0.00000    0.01713    0.02278
 67 Mo   -0.00000    0.01554    0.02016
 68 Mo   -0.00000    0.08953    0.12059
 69 O    -0.02436   -0.01534    0.03078
 70 O     0.02436   -0.01534    0.03078
 71 O     0.00000   -0.01688   -0.02123
 72 N     0.00000   -0.00446    0.03306
 73 N    -0.00000    0.03966   -0.01937
 74 O     0.00000   -0.00613    0.01235

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.807774   26.817432    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.428574   27.729273    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.108965   24.646135    ( 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  09:00:50  -3.49   +inf  -637.481791    3      1      
iter:   2  09:04:23  -3.72  -3.15  -637.616245    3      1      
iter:   3  09:07:46  -4.00  -2.55  -637.472362    3      1      
iter:   4  09:11:16  -4.48  -3.25  -637.472408    3      1      
iter:   5  09:14:40  -5.00  -4.06  -637.472194    3      1      
iter:   6  09:18:04  -5.03  -4.12  -637.472128    3      1      
iter:   7  09:21:29  -5.57  -4.18  -637.471976    2      1      
iter:   8  09:24:55  -5.71  -4.52  -637.472064    3      1      
iter:   9  09:28:20  -5.90  -4.50  -637.471661    2      1      
iter:  10  09:31:45  -6.38  -4.31  -637.472000    2      1      
iter:  11  09:35:09  -6.72  -4.57  -637.471882    3      1      
iter:  12  09:38:34  -6.72  -4.56  -637.471849    2      1      
iter:  13  09:41:58  -7.04  -4.83  -637.471862    2      1      
iter:  14  09:45:24  -7.29  -5.00  -637.471892    2      1      
iter:  15  09:48:47  -7.46  -5.09  -637.471839    2      1      

Converged after 15 iterations.

Dipole moment: (-59.239652, -42.743272, -0.312618) |e|*Ang

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

Kinetic:       +212.812875
Potential:     -424.858919
External:        +0.000000
XC:            -437.695971
Entropy (-ST):   -1.244786
Local:          +12.892568
--------------------------
Free energy:   -638.094232
Extrapolated:  -637.471839

Fermi level: -5.15800

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.02910    0.04801
  0   319     -4.97558    0.03087
  0   320     -4.96843    0.02902
  0   321     -4.94747    0.02413

  1   318     -5.27484    0.33905
  1   319     -5.25447    0.32181
  1   320     -5.23486    0.30366
  1   321     -5.17497    0.24104



Forces in eV/Ang:
  0 O    -0.00000    0.00705    0.78051
  1 Mo    0.00000   -0.02394   -3.07087
  2 Mo    0.00000   -0.00342    2.34882
  3 O     2.47312    0.00104   -0.42440
  4 O    -2.47312    0.00104   -0.42440
  5 O     0.00000   -0.01747    2.34325
  6 O    -0.00000    0.00138   -3.01920
  7 Mo    0.00000   -0.18158   -0.17266
  8 Mo   -0.00000    0.05495   -0.15886
  9 O     2.62271    0.01830   -0.24594
 10 O    -2.62271    0.01830   -0.24594
 11 O     0.00000   -0.03294    2.20344
 12 O     0.00000    0.00653    0.02379
 13 Mo    0.00000   -0.15352   -0.03183
 14 Mo    0.00000   -0.00240   -0.02273
 15 O    -0.00272    0.01203    0.01449
 16 O     0.00272    0.01203    0.01449
 17 O     0.00000   -0.09495    0.59604
 18 O    -0.00000    0.00203   -0.03038
 19 Mo   -0.00000    0.02570    0.04929
 20 Mo   -0.00000    0.08881   -1.50332
 21 O    -0.12011    0.15309    0.24260
 22 O     0.12011    0.15309    0.24260
 23 O    -0.00000    0.02501   -0.06561
 24 O     0.00000   -0.00308    0.77181
 25 Mo    0.00000   -0.00142   -3.10618
 26 Mo    0.00000   -0.00195    2.35881
 27 O     2.47702   -0.00050   -0.42554
 28 O    -2.47702   -0.00050   -0.42554
 29 O    -0.00000    0.00633    2.32464
 30 O     0.00000   -0.01758   -2.99772
 31 Mo   -0.00000    0.25915   -0.09237
 32 Mo    0.00000   -0.01409    0.02454
 33 O     2.61376   -0.03256   -0.26509
 34 O    -2.61376   -0.03256   -0.26509
 35 O    -0.00000    0.03291    2.21848
 36 O     0.00000   -0.02961    0.04661
 37 Mo   -0.00000    0.17146   -0.07526
 38 Mo    0.00000    0.00672   -0.02608
 39 O     0.00089   -0.00867    0.01182
 40 O    -0.00089   -0.00867    0.01182
 41 O     0.00000   -0.04197    0.00265
 42 O     0.00000   -0.01290    0.01761
 43 Mo    0.00000   -0.02145    0.09017
 44 Mo    0.00000   -0.02788    0.09212
 45 O    -0.17337   -0.19896    0.10346
 46 O     0.17337   -0.19896    0.10346
 47 O     0.00000   -0.00669   -0.01177
 48 O     0.00000   -0.00196    0.76535
 49 Mo   -0.00000    0.01663   -3.08958
 50 Mo   -0.00000    0.00415    2.34087
 51 O     2.47165    0.00021   -0.42712
 52 O    -2.47165    0.00021   -0.42712
 53 O    -0.00000    0.01820    2.33768
 54 O    -0.00000    0.00629   -2.99402
 55 Mo    0.00000   -0.02925    0.13046
 56 Mo    0.00000   -0.01484   -0.04138
 57 O     2.60240    0.02497   -0.27607
 58 O    -2.60240    0.02497   -0.27607
 59 O     0.00000   -0.07536    2.42837
 60 O    -0.00000    0.01650    0.03936
 61 Mo   -0.00000    0.01109   -0.03323
 62 Mo    0.00000    0.00170   -0.02300
 63 O    -0.00151    0.00225    0.00235
 64 O     0.00151    0.00225    0.00235
 65 O    -0.00000    0.05111   -0.08012
 66 O    -0.00000    0.01704    0.02312
 67 Mo   -0.00000    0.01558    0.02140
 68 Mo   -0.00000    0.08869    0.12083
 69 O    -0.02404   -0.01529    0.03152
 70 O     0.02404   -0.01529    0.03152
 71 O     0.00000   -0.01778   -0.02167
 72 N     0.00000   -0.18872   -0.18436
 73 N    -0.00000    0.14792    0.22440
 74 O     0.00000   -0.00625    0.00358

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.809952   26.824488    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.430514   27.739422    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.109257   24.646300    ( 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  10:05:26  -3.43   +inf  -637.500463    4      1      
iter:   2  10:08:56  -3.32  -2.94  -637.918081    3      1      
iter:   3  10:12:25  -3.70  -2.26  -637.478398    3      1      
iter:   4  10:15:49  -4.14  -3.31  -637.473317    3      1      
iter:   5  10:19:10  -4.69  -3.99  -637.472510    3      1      
iter:   6  10:22:28  -4.77  -4.06  -637.472506    3      1      
iter:   7  10:25:46  -5.18  -4.27  -637.472268    3      1      
iter:   8  10:29:04  -5.37  -4.23  -637.472462    3      1      
iter:   9  10:32:25  -5.66  -4.54  -637.472145    3      1      
iter:  10  10:35:46  -5.90  -4.20  -637.472293    2      1      
iter:  11  10:39:05  -6.35  -4.54  -637.472484    3      1      
iter:  12  10:42:23  -6.44  -4.40  -637.472224    3      1      
iter:  13  10:45:43  -6.44  -4.78  -637.472302    3      1      
iter:  14  10:49:03  -6.93  -4.82  -637.472271    2      1      
iter:  15  10:52:23  -7.08  -4.93  -637.472384    2      1      
iter:  16  10:55:08  -7.34  -4.78  -637.472245    2      1      
iter:  17  10:57:51  -7.45  -4.86  -637.472279    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239643, -42.743524, -0.312336) |e|*Ang

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

Kinetic:       +212.423375
Potential:     -424.552873
External:        +0.000000
XC:            -437.611959
Entropy (-ST):   -1.244741
Local:          +12.891548
--------------------------
Free energy:   -638.094649
Extrapolated:  -637.472279

Fermi level: -5.15780

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.02868    0.04792
  0   319     -4.97536    0.03087
  0   320     -4.96833    0.02905
  0   321     -4.94737    0.02415

  1   318     -5.27467    0.33906
  1   319     -5.25413    0.32167
  1   320     -5.23479    0.30378
  1   321     -5.17467    0.24091



Forces in eV/Ang:
  0 O    -0.00000    0.00705    0.78158
  1 Mo    0.00000   -0.02392   -3.06949
  2 Mo    0.00000   -0.00340    2.35051
  3 O     2.47294    0.00106   -0.42350
  4 O    -2.47294    0.00106   -0.42350
  5 O     0.00000   -0.01745    2.34288
  6 O    -0.00000    0.00140   -3.01958
  7 Mo    0.00000   -0.18150   -0.17307
  8 Mo   -0.00000    0.05496   -0.15892
  9 O     2.62260    0.01832   -0.24617
 10 O    -2.62260    0.01832   -0.24617
 11 O     0.00000   -0.03290    2.20322
 12 O     0.00000    0.00666    0.02385
 13 Mo    0.00000   -0.15359   -0.03204
 14 Mo    0.00000   -0.00237   -0.02256
 15 O    -0.00261    0.01194    0.01473
 16 O     0.00261    0.01194    0.01473
 17 O     0.00000   -0.09526    0.59674
 18 O    -0.00000    0.00208   -0.02984
 19 Mo   -0.00000    0.02591    0.04678
 20 Mo   -0.00000    0.08902   -1.50505
 21 O    -0.11988    0.15322    0.23969
 22 O     0.11988    0.15322    0.23969
 23 O    -0.00000    0.02507   -0.06688
 24 O     0.00000   -0.00308    0.77289
 25 Mo    0.00000   -0.00144   -3.10479
 26 Mo    0.00000   -0.00199    2.36050
 27 O     2.47682   -0.00051   -0.42462
 28 O    -2.47682   -0.00051   -0.42462
 29 O    -0.00000    0.00632    2.32432
 30 O     0.00000   -0.01756   -2.99815
 31 Mo   -0.00000    0.25909   -0.09275
 32 Mo    0.00000   -0.01409    0.02430
 33 O     2.61365   -0.03255   -0.26528
 34 O    -2.61365   -0.03255   -0.26528
 35 O    -0.00000    0.03292    2.21843
 36 O     0.00000   -0.02967    0.04660
 37 Mo   -0.00000    0.17129   -0.07566
 38 Mo    0.00000    0.00682   -0.02628
 39 O     0.00098   -0.00857    0.01205
 40 O    -0.00098   -0.00857    0.01205
 41 O     0.00000   -0.04195    0.00301
 42 O     0.00000   -0.01316    0.01780
 43 Mo    0.00000   -0.02140    0.08825
 44 Mo    0.00000   -0.02760    0.09825
 45 O    -0.17345   -0.19893    0.10086
 46 O     0.17345   -0.19893    0.10086
 47 O     0.00000   -0.00741   -0.01376
 48 O     0.00000   -0.00196    0.76641
 49 Mo   -0.00000    0.01664   -3.08818
 50 Mo   -0.00000    0.00416    2.34256
 51 O     2.47147    0.00021   -0.42621
 52 O    -2.47147    0.00021   -0.42621
 53 O    -0.00000    0.01820    2.33732
 54 O    -0.00000    0.00625   -2.99446
 55 Mo    0.00000   -0.02928    0.13009
 56 Mo    0.00000   -0.01484   -0.04145
 57 O     2.60226    0.02495   -0.27628
 58 O    -2.60226    0.02495   -0.27628
 59 O     0.00000   -0.07539    2.42827
 60 O    -0.00000    0.01645    0.03935
 61 Mo   -0.00000    0.01127   -0.03368
 62 Mo    0.00000    0.00153   -0.02304
 63 O    -0.00155    0.00221    0.00252
 64 O     0.00155    0.00221    0.00252
 65 O    -0.00000    0.05154   -0.07930
 66 O    -0.00000    0.01724    0.02302
 67 Mo   -0.00000    0.01520    0.01966
 68 Mo   -0.00000    0.08844    0.11876
 69 O    -0.02433   -0.01532    0.02899
 70 O     0.02433   -0.01532    0.02899
 71 O     0.00000   -0.01706   -0.02309
 72 N    -0.00000    0.00897    0.09584
 73 N     0.00000   -0.07764   -0.06287
 74 O     0.00000   -0.00953   -0.00304

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.812416   26.832424    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.432032   27.748521    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.109555   24.646418    ( 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  11:05:34  -3.49   +inf  -637.473083    3      1      
iter:   2  11:08:48  -4.31  -3.79  -637.475493    3      1      
iter:   3  11:12:03  -4.73  -3.46  -637.471672    3      1      
iter:   4  11:15:17  -5.19  -3.55  -637.472944    3      1      
iter:   5  11:18:43  -4.71  -4.07  -637.472250    3      1      
iter:   6  11:22:08  -5.75  -4.26  -637.472442    2      1      
iter:   7  11:25:34  -6.07  -4.67  -637.472284    2      1      
iter:   8  11:29:01  -6.14  -4.62  -637.472371    2      1      
iter:   9  11:32:29  -6.32  -4.58  -637.472613    2      1      
iter:  10  11:35:55  -6.63  -4.32  -637.472346    2      1      
iter:  11  11:39:24  -7.11  -4.85  -637.472563    2      1      
iter:  12  11:42:54  -6.99  -4.65  -637.472434    2      1      
iter:  13  11:46:15  -7.50  -5.20  -637.472411    2      1      

Converged after 13 iterations.

Dipole moment: (-59.239675, -42.743387, -0.313214) |e|*Ang

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

Kinetic:       +212.296809
Potential:     -424.445425
External:        +0.000000
XC:            -437.592164
Entropy (-ST):   -1.244742
Local:          +12.890740
--------------------------
Free energy:   -638.094782
Extrapolated:  -637.472411

Fermi level: -5.15877

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.02975    0.04796
  0   319     -4.97634    0.03087
  0   320     -4.96921    0.02902
  0   321     -4.94829    0.02414

  1   318     -5.27565    0.33908
  1   319     -5.25520    0.32177
  1   320     -5.23570    0.30372
  1   321     -5.17567    0.24096



Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.78093
  1 Mo    0.00000   -0.02393   -3.07062
  2 Mo    0.00000   -0.00341    2.34925
  3 O     2.47292    0.00106   -0.42392
  4 O    -2.47292    0.00106   -0.42392
  5 O     0.00000   -0.01747    2.34319
  6 O    -0.00000    0.00138   -3.01963
  7 Mo    0.00000   -0.18153   -0.17274
  8 Mo   -0.00000    0.05496   -0.15893
  9 O     2.62275    0.01829   -0.24598
 10 O    -2.62275    0.01829   -0.24598
 11 O     0.00000   -0.03294    2.20362
 12 O     0.00000    0.00662    0.02401
 13 Mo    0.00000   -0.15361   -0.03184
 14 Mo    0.00000   -0.00235   -0.02285
 15 O    -0.00259    0.01197    0.01475
 16 O     0.00259    0.01197    0.01475
 17 O     0.00000   -0.09507    0.59613
 18 O    -0.00000    0.00218   -0.02999
 19 Mo   -0.00000    0.02589    0.04977
 20 Mo   -0.00000    0.08930   -1.50155
 21 O    -0.12023    0.15321    0.24156
 22 O     0.12023    0.15321    0.24156
 23 O    -0.00000    0.02526   -0.06507
 24 O     0.00000   -0.00308    0.77223
 25 Mo    0.00000   -0.00143   -3.10593
 26 Mo    0.00000   -0.00198    2.35926
 27 O     2.47681   -0.00052   -0.42505
 28 O    -2.47681   -0.00052   -0.42505
 29 O    -0.00000    0.00632    2.32459
 30 O     0.00000   -0.01759   -2.99816
 31 Mo   -0.00000    0.25910   -0.09244
 32 Mo    0.00000   -0.01410    0.02436
 33 O     2.61379   -0.03254   -0.26512
 34 O    -2.61379   -0.03254   -0.26512
 35 O    -0.00000    0.03291    2.21877
 36 O     0.00000   -0.02967    0.04673
 37 Mo   -0.00000    0.17133   -0.07551
 38 Mo    0.00000    0.00684   -0.02628
 39 O     0.00102   -0.00861    0.01208
 40 O    -0.00102   -0.00861    0.01208
 41 O     0.00000   -0.04191    0.00318
 42 O     0.00000   -0.01296    0.01769
 43 Mo    0.00000   -0.02120    0.09146
 44 Mo    0.00000   -0.02813    0.10681
 45 O    -0.17368   -0.19884    0.10306
 46 O     0.17368   -0.19884    0.10306
 47 O     0.00000   -0.00707   -0.01136
 48 O     0.00000   -0.00195    0.76577
 49 Mo   -0.00000    0.01664   -3.08931
 50 Mo   -0.00000    0.00417    2.34131
 51 O     2.47147    0.00022   -0.42663
 52 O    -2.47147    0.00022   -0.42663
 53 O    -0.00000    0.01822    2.33765
 54 O    -0.00000    0.00629   -2.99446
 55 Mo    0.00000   -0.02926    0.13042
 56 Mo    0.00000   -0.01484   -0.04147
 57 O     2.60240    0.02496   -0.27611
 58 O    -2.60240    0.02496   -0.27611
 59 O     0.00000   -0.07536    2.42864
 60 O    -0.00000    0.01650    0.03949
 61 Mo   -0.00000    0.01121   -0.03346
 62 Mo    0.00000    0.00151   -0.02327
 63 O    -0.00157    0.00224    0.00257
 64 O     0.00157    0.00224    0.00257
 65 O    -0.00000    0.05140   -0.07964
 66 O    -0.00000    0.01710    0.02306
 67 Mo   -0.00000    0.01487    0.02299
 68 Mo   -0.00000    0.08833    0.12144
 69 O    -0.02420   -0.01508    0.03023
 70 O     0.02420   -0.01508    0.03023
 71 O     0.00000   -0.01751   -0.02117
 72 N    -0.00000    0.08084    0.12095
 73 N     0.00000   -0.11486   -0.10117
 74 O     0.00000   -0.01346   -0.00751

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.815350   26.840298    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.433233   27.757700    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.109797   24.646465    ( 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  12:06:06  -3.48   +inf  -637.475976    3      1      
iter:   2  12:09:31  -4.12  -3.49  -637.495799    3      1      
iter:   3  12:12:55  -4.46  -2.84  -637.472904    3      1      
iter:   4  12:16:19  -4.84  -4.14  -637.473055    3      1      
iter:   5  12:19:42  -4.71  -3.85  -637.472730    3      1      
iter:   6  12:23:03  -5.71  -4.43  -637.472599    2      1      
iter:   7  12:26:23  -5.90  -4.66  -637.472434    2      1      
iter:   8  12:29:44  -5.82  -4.65  -637.472744    2      1      
iter:   9  12:33:06  -6.28  -4.46  -637.472174    2      1      
iter:  10  12:36:29  -6.77  -4.31  -637.472551    2      1      
iter:  11  12:39:49  -6.79  -4.75  -637.472735    2      1      
iter:  12  12:43:10  -6.95  -4.35  -637.472441    2      1      
iter:  13  12:46:30  -7.19  -4.70  -637.472549    2      1      
iter:  14  12:49:35  -7.52  -5.27  -637.472550    2      1      

Converged after 14 iterations.

Dipole moment: (-59.239671, -42.743110, -0.313376) |e|*Ang

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

Kinetic:       +212.270060
Potential:     -424.423665
External:        +0.000000
XC:            -437.586912
Entropy (-ST):   -1.244690
Local:          +12.890312
--------------------------
Free energy:   -638.094896
Extrapolated:  -637.472550

Fermi level: -5.15902

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.02987    0.04791
  0   319     -4.97656    0.03086
  0   320     -4.96954    0.02904
  0   321     -4.94859    0.02415

  1   318     -5.27595    0.33912
  1   319     -5.25539    0.32172
  1   320     -5.23606    0.30382
  1   321     -5.17581    0.24083



Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.78097
  1 Mo    0.00000   -0.02393   -3.07105
  2 Mo    0.00000   -0.00341    2.34870
  3 O     2.47260    0.00107   -0.42420
  4 O    -2.47260    0.00107   -0.42420
  5 O     0.00000   -0.01746    2.34282
  6 O    -0.00000    0.00140   -3.02012
  7 Mo    0.00000   -0.18153   -0.17288
  8 Mo   -0.00000    0.05497   -0.15908
  9 O     2.62271    0.01830   -0.24612
 10 O    -2.62271    0.01830   -0.24612
 11 O     0.00000   -0.03292    2.20342
 12 O     0.00000    0.00669    0.02386
 13 Mo    0.00000   -0.15369   -0.03171
 14 Mo    0.00000   -0.00234   -0.02255
 15 O    -0.00256    0.01199    0.01487
 16 O     0.00256    0.01199    0.01487
 17 O     0.00000   -0.09512    0.59589
 18 O    -0.00000    0.00220   -0.02969
 19 Mo   -0.00000    0.02621    0.04930
 20 Mo   -0.00000    0.08933   -1.50277
 21 O    -0.12006    0.15319    0.24179
 22 O     0.12006    0.15319    0.24179
 23 O    -0.00000    0.02520   -0.06585
 24 O     0.00000   -0.00309    0.77227
 25 Mo    0.00000   -0.00143   -3.10636
 26 Mo    0.00000   -0.00199    2.35869
 27 O     2.47650   -0.00052   -0.42533
 28 O    -2.47650   -0.00052   -0.42533
 29 O    -0.00000    0.00631    2.32420
 30 O     0.00000   -0.01755   -2.99869
 31 Mo   -0.00000    0.25911   -0.09257
 32 Mo    0.00000   -0.01410    0.02418
 33 O     2.61375   -0.03254   -0.26524
 34 O    -2.61375   -0.03254   -0.26524
 35 O    -0.00000    0.03292    2.21874
 36 O     0.00000   -0.02970    0.04660
 37 Mo   -0.00000    0.17132   -0.07546
 38 Mo    0.00000    0.00683   -0.02622
 39 O     0.00107   -0.00859    0.01227
 40 O    -0.00107   -0.00859    0.01227
 41 O     0.00000   -0.04185    0.00344
 42 O     0.00000   -0.01300    0.01793
 43 Mo    0.00000   -0.02155    0.09108
 44 Mo    0.00000   -0.02772    0.10832
 45 O    -0.17372   -0.19874    0.10328
 46 O     0.17372   -0.19874    0.10328
 47 O     0.00000   -0.00731   -0.01197
 48 O     0.00000   -0.00195    0.76581
 49 Mo   -0.00000    0.01664   -3.08974
 50 Mo   -0.00000    0.00418    2.34075
 51 O     2.47116    0.00021   -0.42691
 52 O    -2.47116    0.00021   -0.42691
 53 O    -0.00000    0.01821    2.33727
 54 O    -0.00000    0.00625   -2.99499
 55 Mo    0.00000   -0.02926    0.13032
 56 Mo    0.00000   -0.01484   -0.04159
 57 O     2.60236    0.02496   -0.27624
 58 O    -2.60236    0.02496   -0.27624
 59 O     0.00000   -0.07537    2.42854
 60 O    -0.00000    0.01647    0.03932
 61 Mo   -0.00000    0.01124   -0.03343
 62 Mo    0.00000    0.00148   -0.02316
 63 O    -0.00148    0.00219    0.00278
 64 O     0.00148    0.00219    0.00278
 65 O    -0.00000    0.05150   -0.07976
 66 O    -0.00000    0.01711    0.02322
 67 Mo   -0.00000    0.01502    0.02206
 68 Mo   -0.00000    0.08816    0.12078
 69 O    -0.02412   -0.01506    0.03021
 70 O     0.02412   -0.01506    0.03021
 71 O     0.00000   -0.01727   -0.02161
 72 N    -0.00000    0.10975    0.17811
 73 N     0.00000   -0.11781   -0.17210
 74 O     0.00000   -0.01514   -0.01029

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.814827   26.839472    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.434037   27.755062    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.109712   24.646393    ( 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  13:06:31  -4.65   +inf  -637.473003    3      1      
iter:   2  13:09:57  -4.29  -3.44  -637.537478    3      1      
iter:   3  13:13:22  -4.54  -2.75  -637.472438    3      1      
iter:   4  13:16:48  -5.17  -4.13  -637.472600    2      1      
iter:   5  13:20:13  -5.68  -4.50  -637.472634    3      1      
iter:   6  13:23:37  -5.82  -4.57  -637.472636    3      1      
iter:   7  13:27:00  -6.12  -4.68  -637.472620    2      1      
iter:   8  13:30:23  -6.43  -4.84  -637.472569    2      1      
iter:   9  13:33:45  -6.74  -5.11  -637.472611    2      1      
iter:  10  13:37:09  -7.02  -5.03  -637.472466    2      1      
iter:  11  13:40:30  -7.59  -4.78  -637.472612    2      1      

Converged after 11 iterations.

Dipole moment: (-59.239642, -42.741836, -0.315276) |e|*Ang

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

Kinetic:       +212.445129
Potential:     -424.568396
External:        +0.000000
XC:            -437.617702
Entropy (-ST):   -1.244641
Local:          +12.890677
--------------------------
Free energy:   -638.094933
Extrapolated:  -637.472612

Fermi level: -5.16074

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03138    0.04783
  0   319     -4.97825    0.03086
  0   320     -4.97143    0.02909
  0   321     -4.95040    0.02417

  1   318     -5.27767    0.33912
  1   319     -5.25692    0.32155
  1   320     -5.23792    0.30396
  1   321     -5.17737    0.24066



Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.78164
  1 Mo    0.00000   -0.02391   -3.07046
  2 Mo    0.00000   -0.00341    2.34952
  3 O     2.47229    0.00107   -0.42405
  4 O    -2.47229    0.00107   -0.42405
  5 O     0.00000   -0.01743    2.34254
  6 O    -0.00000    0.00138   -3.01978
  7 Mo    0.00000   -0.18154   -0.17333
  8 Mo   -0.00000    0.05495   -0.15971
  9 O     2.62253    0.01832   -0.24644
 10 O    -2.62253    0.01832   -0.24644
 11 O     0.00000   -0.03290    2.20330
 12 O     0.00000    0.00655    0.02381
 13 Mo    0.00000   -0.15370   -0.03231
 14 Mo    0.00000   -0.00235   -0.02322
 15 O    -0.00243    0.01197    0.01450
 16 O     0.00243    0.01197    0.01450
 17 O     0.00000   -0.09529    0.59610
 18 O    -0.00000    0.00211   -0.03014
 19 Mo   -0.00000    0.02620    0.04735
 20 Mo   -0.00000    0.08925   -1.50737
 21 O    -0.11981    0.15332    0.24062
 22 O     0.11981    0.15332    0.24062
 23 O    -0.00000    0.02510   -0.06766
 24 O     0.00000   -0.00309    0.77294
 25 Mo    0.00000   -0.00143   -3.10573
 26 Mo    0.00000   -0.00201    2.35951
 27 O     2.47619   -0.00053   -0.42518
 28 O    -2.47619   -0.00053   -0.42518
 29 O    -0.00000    0.00631    2.32406
 30 O     0.00000   -0.01754   -2.99837
 31 Mo   -0.00000    0.25912   -0.09310
 32 Mo    0.00000   -0.01411    0.02370
 33 O     2.61356   -0.03256   -0.26556
 34 O    -2.61356   -0.03256   -0.26556
 35 O    -0.00000    0.03293    2.21866
 36 O     0.00000   -0.02969    0.04669
 37 Mo   -0.00000    0.17125   -0.07600
 38 Mo    0.00000    0.00687   -0.02718
 39 O     0.00115   -0.00851    0.01198
 40 O    -0.00115   -0.00851    0.01198
 41 O     0.00000   -0.04188    0.00335
 42 O     0.00000   -0.01303    0.01783
 43 Mo    0.00000   -0.02165    0.08910
 44 Mo    0.00000   -0.02670    0.10420
 45 O    -0.17358   -0.19874    0.10212
 46 O     0.17358   -0.19874    0.10212
 47 O     0.00000   -0.00758   -0.01388
 48 O     0.00000   -0.00194    0.76648
 49 Mo   -0.00000    0.01662   -3.08912
 50 Mo   -0.00000    0.00420    2.34159
 51 O     2.47086    0.00022   -0.42677
 52 O    -2.47086    0.00022   -0.42677
 53 O    -0.00000    0.01819    2.33698
 54 O    -0.00000    0.00627   -2.99468
 55 Mo    0.00000   -0.02926    0.12991
 56 Mo    0.00000   -0.01483   -0.04215
 57 O     2.60218    0.02496   -0.27655
 58 O    -2.60218    0.02496   -0.27655
 59 O     0.00000   -0.07537    2.42851
 60 O    -0.00000    0.01661    0.03926
 61 Mo   -0.00000    0.01136   -0.03405
 62 Mo    0.00000    0.00143   -0.02377
 63 O    -0.00150    0.00213    0.00248
 64 O     0.00150    0.00213    0.00248
 65 O    -0.00000    0.05166   -0.07992
 66 O    -0.00000    0.01713    0.02298
 67 Mo   -0.00000    0.01505    0.01984
 68 Mo   -0.00000    0.08805    0.11850
 69 O    -0.02405   -0.01522    0.02961
 70 O     0.02405   -0.01522    0.02961
 71 O     0.00000   -0.01715   -0.02314
 72 N    -0.00000    0.02188    0.10014
 73 N     0.00000   -0.09396   -0.04993
 74 O     0.00000   -0.01223   -0.01046

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.816866   26.847909    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.437730   27.759324    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.109695   24.646117    ( 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  14:00:25  -3.51   +inf  -637.519950    4      1      
iter:   2  14:03:50  -2.97  -2.74  -638.691244    3      1      
iter:   3  14:07:09  -3.29  -2.08  -637.473673    3      1      
iter:   4  14:10:32  -4.05  -3.74  -637.473356    3      1      
iter:   5  14:13:55  -4.43  -3.94  -637.473152    3      1      
iter:   6  14:17:16  -4.67  -4.12  -637.473046    3      1      
iter:   7  14:20:37  -5.00  -4.09  -637.472844    3      1      
iter:   8  14:23:59  -5.44  -4.38  -637.473290    3      1      
iter:   9  14:27:23  -5.57  -4.02  -637.472515    2      1      
iter:  10  14:30:49  -5.94  -4.38  -637.472743    2      1      
iter:  11  14:34:17  -6.34  -4.50  -637.472628    2      1      
iter:  12  14:37:48  -6.45  -4.60  -637.472615    3      1      
iter:  13  14:41:15  -6.62  -4.74  -637.472619    2      1      
iter:  14  14:44:42  -6.81  -4.82  -637.472622    2      1      
iter:  15  14:48:03  -7.17  -4.90  -637.472878    2      1      
iter:  16  14:51:15  -7.24  -4.46  -637.472604    2      1      
iter:  17  14:54:26  -7.36  -4.91  -637.472649    2      1      
iter:  18  14:57:03  -7.71  -5.02  -637.472672    2      1      

Converged after 18 iterations.

Dipole moment: (-59.239668, -42.741830, -0.314583) |e|*Ang

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

Kinetic:       +212.852773
Potential:     -424.889356
External:        +0.000000
XC:            -437.703623
Entropy (-ST):   -1.244658
Local:          +12.889863
--------------------------
Free energy:   -638.095001
Extrapolated:  -637.472672

Fermi level: -5.16020

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03096    0.04788
  0   319     -4.97772    0.03086
  0   320     -4.97080    0.02906
  0   321     -4.94976    0.02415

  1   318     -5.27714    0.33913
  1   319     -5.25651    0.32167
  1   320     -5.23731    0.30389
  1   321     -5.17691    0.24075



Forces in eV/Ang:
  0 O    -0.00000    0.00706    0.78127
  1 Mo    0.00000   -0.02394   -3.07150
  2 Mo    0.00000   -0.00340    2.34831
  3 O     2.47246    0.00104   -0.42462
  4 O    -2.47246    0.00104   -0.42462
  5 O     0.00000   -0.01744    2.34263
  6 O    -0.00000    0.00139   -3.01982
  7 Mo    0.00000   -0.18156   -0.17323
  8 Mo   -0.00000    0.05497   -0.15971
  9 O     2.62262    0.01830   -0.24649
 10 O    -2.62262    0.01830   -0.24649
 11 O     0.00000   -0.03290    2.20311
 12 O     0.00000    0.00652    0.02346
 13 Mo    0.00000   -0.15370   -0.03240
 14 Mo    0.00000   -0.00231   -0.02323
 15 O    -0.00247    0.01203    0.01425
 16 O     0.00247    0.01203    0.01425
 17 O     0.00000   -0.09512    0.59557
 18 O    -0.00000    0.00224   -0.03000
 19 Mo   -0.00000    0.02603    0.04898
 20 Mo   -0.00000    0.08907   -1.50472
 21 O    -0.11979    0.15318    0.24213
 22 O     0.11979    0.15318    0.24213
 23 O    -0.00000    0.02514   -0.06568
 24 O     0.00000   -0.00308    0.77258
 25 Mo    0.00000   -0.00140   -3.10678
 26 Mo    0.00000   -0.00197    2.35827
 27 O     2.47634   -0.00048   -0.42576
 28 O    -2.47634   -0.00048   -0.42576
 29 O    -0.00000    0.00633    2.32408
 30 O     0.00000   -0.01754   -2.99840
 31 Mo   -0.00000    0.25915   -0.09297
 32 Mo    0.00000   -0.01410    0.02371
 33 O     2.61365   -0.03252   -0.26563
 34 O    -2.61365   -0.03252   -0.26563
 35 O    -0.00000    0.03290    2.21833
 36 O     0.00000   -0.02969    0.04635
 37 Mo   -0.00000    0.17164   -0.07588
 38 Mo    0.00000    0.00673   -0.02694
 39 O     0.00111   -0.00858    0.01169
 40 O    -0.00111   -0.00858    0.01169
 41 O     0.00000   -0.04191    0.00291
 42 O     0.00000   -0.01309    0.01788
 43 Mo    0.00000   -0.02142    0.09037
 44 Mo    0.00000   -0.02702    0.09147
 45 O    -0.17335   -0.19886    0.10332
 46 O     0.17335   -0.19886    0.10332
 47 O     0.00000   -0.00737   -0.01187
 48 O     0.00000   -0.00197    0.76612
 49 Mo   -0.00000    0.01661   -3.09018
 50 Mo   -0.00000    0.00415    2.34036
 51 O     2.47098    0.00019   -0.42733
 52 O    -2.47098    0.00019   -0.42733
 53 O    -0.00000    0.01818    2.33707
 54 O    -0.00000    0.00624   -2.99468
 55 Mo    0.00000   -0.02926    0.12995
 56 Mo    0.00000   -0.01485   -0.04220
 57 O     2.60228    0.02493   -0.27662
 58 O    -2.60228    0.02493   -0.27662
 59 O     0.00000   -0.07537    2.42823
 60 O    -0.00000    0.01662    0.03893
 61 Mo   -0.00000    0.01102   -0.03395
 62 Mo    0.00000    0.00155   -0.02385
 63 O    -0.00143    0.00214    0.00219
 64 O     0.00143    0.00214    0.00219
 65 O    -0.00000    0.05147   -0.08015
 66 O    -0.00000    0.01716    0.02306
 67 Mo   -0.00000    0.01508    0.02126
 68 Mo   -0.00000    0.08822    0.12088
 69 O    -0.02398   -0.01509    0.03051
 70 O     0.02398   -0.01509    0.03051
 71 O     0.00000   -0.01736   -0.02167
 72 N     0.00000   -0.19000   -0.15167
 73 N    -0.00000    0.12058    0.22574
 74 O     0.00000   -0.01316    0.00731

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.819129   26.856375    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.440751   27.765010    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.109634   24.645942    ( 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  15:11:05  -3.55   +inf  -637.485511    3      1      
iter:   2  15:14:23  -3.42  -2.99  -637.897620    3      1      
iter:   3  15:17:43  -3.75  -2.32  -637.472397    3      1      
iter:   4  15:21:05  -4.41  -3.79  -637.472819    3      1      
iter:   5  15:24:28  -4.78  -3.98  -637.472216    3      1      
iter:   6  15:27:45  -4.94  -3.92  -637.472640    3      1      
iter:   7  15:30:56  -5.29  -4.09  -637.472251    3      1      
iter:   8  15:34:06  -5.74  -4.35  -637.472760    3      1      
iter:   9  15:37:15  -5.77  -4.09  -637.472095    2      1      
iter:  10  15:40:23  -6.29  -4.51  -637.472243    2      1      
iter:  11  15:43:33  -6.36  -4.62  -637.472137    2      1      
iter:  12  15:46:53  -6.53  -4.48  -637.472113    3      1      
iter:  13  15:50:13  -6.79  -4.79  -637.472159    2      1      
iter:  14  15:53:32  -7.13  -4.91  -637.472131    2      1      
iter:  15  15:56:43  -7.33  -4.90  -637.472285    2      1      
iter:  16  15:59:45  -7.44  -4.78  -637.472159    2      1      

Converged after 16 iterations.

Dipole moment: (-59.239661, -42.741626, -0.314430) |e|*Ang

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

Kinetic:       +213.187279
Potential:     -425.156903
External:        +0.000000
XC:            -437.768427
Entropy (-ST):   -1.244764
Local:          +12.888275
--------------------------
Free energy:   -638.094541
Extrapolated:  -637.472159

Fermi level: -5.15978

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03081    0.04798
  0   319     -4.97732    0.03086
  0   320     -4.97029    0.02904
  0   321     -4.94925    0.02413

  1   318     -5.27664    0.33906
  1   319     -5.25621    0.32177
  1   320     -5.23673    0.30374
  1   321     -5.17671    0.24099



Forces in eV/Ang:
  0 O    -0.00000    0.00705    0.78079
  1 Mo    0.00000   -0.02393   -3.07118
  2 Mo    0.00000   -0.00341    2.34880
  3 O     2.47304    0.00106   -0.42445
  4 O    -2.47304    0.00106   -0.42445
  5 O     0.00000   -0.01746    2.34306
  6 O    -0.00000    0.00138   -3.01920
  7 Mo    0.00000   -0.18165   -0.17261
  8 Mo   -0.00000    0.05497   -0.15922
  9 O     2.62266    0.01828   -0.24612
 10 O    -2.62266    0.01828   -0.24612
 11 O     0.00000   -0.03295    2.20332
 12 O     0.00000    0.00655    0.02370
 13 Mo    0.00000   -0.15368   -0.03178
 14 Mo    0.00000   -0.00245   -0.02263
 15 O    -0.00275    0.01201    0.01452
 16 O     0.00275    0.01201    0.01452
 17 O     0.00000   -0.09515    0.59573
 18 O    -0.00000    0.00213   -0.02988
 19 Mo   -0.00000    0.02625    0.04814
 20 Mo   -0.00000    0.08906   -1.50597
 21 O    -0.11964    0.15308    0.24228
 22 O     0.11964    0.15308    0.24228
 23 O    -0.00000    0.02511   -0.06702
 24 O     0.00000   -0.00309    0.77208
 25 Mo    0.00000   -0.00141   -3.10647
 26 Mo    0.00000   -0.00196    2.35884
 27 O     2.47693   -0.00051   -0.42559
 28 O    -2.47693   -0.00051   -0.42559
 29 O    -0.00000    0.00632    2.32453
 30 O     0.00000   -0.01757   -2.99769
 31 Mo   -0.00000    0.25922   -0.09234
 32 Mo    0.00000   -0.01408    0.02418
 33 O     2.61369   -0.03252   -0.26527
 34 O    -2.61369   -0.03252   -0.26527
 35 O    -0.00000    0.03292    2.21854
 36 O     0.00000   -0.02967    0.04652
 37 Mo   -0.00000    0.17168   -0.07523
 38 Mo    0.00000    0.00657   -0.02622
 39 O     0.00093   -0.00864    0.01190
 40 O    -0.00093   -0.00864    0.01190
 41 O     0.00000   -0.04195    0.00269
 42 O     0.00000   -0.01313    0.01779
 43 Mo    0.00000   -0.02192    0.08954
 44 Mo    0.00000   -0.02675    0.08284
 45 O    -0.17314   -0.19902    0.10319
 46 O     0.17314   -0.19902    0.10319
 47 O     0.00000   -0.00688   -0.01288
 48 O     0.00000   -0.00194    0.76562
 49 Mo   -0.00000    0.01661   -3.08983
 50 Mo   -0.00000    0.00415    2.34091
 51 O     2.47158    0.00021   -0.42716
 52 O    -2.47158    0.00021   -0.42716
 53 O    -0.00000    0.01820    2.33753
 54 O    -0.00000    0.00628   -2.99398
 55 Mo    0.00000   -0.02924    0.13056
 56 Mo    0.00000   -0.01486   -0.04177
 57 O     2.60230    0.02495   -0.27624
 58 O    -2.60230    0.02495   -0.27624
 59 O     0.00000   -0.07536    2.42845
 60 O    -0.00000    0.01655    0.03918
 61 Mo   -0.00000    0.01096   -0.03340
 62 Mo    0.00000    0.00188   -0.02316
 63 O    -0.00143    0.00224    0.00238
 64 O     0.00143    0.00224    0.00238
 65 O    -0.00000    0.05145   -0.07983
 66 O    -0.00000    0.01719    0.02322
 67 Mo   -0.00000    0.01560    0.02059
 68 Mo   -0.00000    0.08812    0.11982
 69 O    -0.02378   -0.01488    0.03054
 70 O     0.02378   -0.01488    0.03054
 71 O     0.00000   -0.01774   -0.02263
 72 N     0.00000   -0.34935   -0.43517
 73 N    -0.00000    0.29940    0.45506
 74 O     0.00000   -0.01348    0.01671

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.817384   26.857064    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.438666   27.769988    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.108805   24.645978    ( 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  16:18:15  -3.90   +inf  -637.500107    4      1      
iter:   2  16:21:19  -3.40  -2.96  -637.863957    3      1      
iter:   3  16:24:29  -3.76  -2.29  -637.482164    3      1      
iter:   4  16:27:41  -4.17  -3.22  -637.474727    3      1      
iter:   5  16:30:50  -4.79  -3.96  -637.473986    3      1      
iter:   6  16:33:59  -4.96  -4.02  -637.473847    3      1      
iter:   7  16:37:07  -5.15  -4.22  -637.473522    3      1      
iter:   8  16:40:17  -5.34  -4.14  -637.473741    3      1      
iter:   9  16:43:25  -5.56  -4.39  -637.473312    3      1      
iter:  10  16:46:32  -5.89  -4.22  -637.473398    2      1      
iter:  11  16:49:40  -6.56  -4.54  -637.473547    2      1      
iter:  12  16:52:52  -6.67  -4.48  -637.473400    2      1      
iter:  13  16:56:07  -6.73  -4.72  -637.473431    3      1      
iter:  14  16:59:21  -6.86  -4.82  -637.473457    3      1      
iter:  15  17:02:33  -6.81  -4.99  -637.473393    3      1      
iter:  16  17:05:46  -7.10  -4.96  -637.473601    2      1      
iter:  17  17:08:56  -7.59  -4.59  -637.473444    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239664, -42.742794, -0.312678) |e|*Ang

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

Kinetic:       +212.638696
Potential:     -424.722365
External:        +0.000000
XC:            -437.654615
Entropy (-ST):   -1.244709
Local:          +12.887193
--------------------------
Free energy:   -638.095798
Extrapolated:  -637.473444

Fermi level: -5.15842

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.02929    0.04792
  0   319     -4.97597    0.03087
  0   320     -4.96888    0.02903
  0   321     -4.94789    0.02413

  1   318     -5.27534    0.33912
  1   319     -5.25484    0.32176
  1   320     -5.23541    0.30378
  1   321     -5.17525    0.24088



Forces in eV/Ang:
  0 O    -0.00000    0.00705    0.78135
  1 Mo    0.00000   -0.02394   -3.07048
  2 Mo    0.00000   -0.00339    2.34962
  3 O     2.47276    0.00106   -0.42372
  4 O    -2.47276    0.00106   -0.42372
  5 O     0.00000   -0.01746    2.34282
  6 O    -0.00000    0.00140   -3.02007
  7 Mo    0.00000   -0.18152   -0.17272
  8 Mo   -0.00000    0.05497   -0.15894
  9 O     2.62288    0.01830   -0.24595
 10 O    -2.62288    0.01830   -0.24595
 11 O     0.00000   -0.03290    2.20378
 12 O     0.00000    0.00665    0.02420
 13 Mo    0.00000   -0.15383   -0.03102
 14 Mo    0.00000   -0.00236   -0.02177
 15 O    -0.00249    0.01191    0.01538
 16 O     0.00249    0.01191    0.01538
 17 O     0.00000   -0.09551    0.59686
 18 O    -0.00000    0.00213   -0.02915
 19 Mo   -0.00000    0.02657    0.04752
 20 Mo   -0.00000    0.08934   -1.50489
 21 O    -0.11984    0.15313    0.23984
 22 O     0.11984    0.15313    0.23984
 23 O    -0.00000    0.02513   -0.06665
 24 O     0.00000   -0.00309    0.77264
 25 Mo    0.00000   -0.00142   -3.10580
 26 Mo    0.00000   -0.00198    2.35961
 27 O     2.47663   -0.00050   -0.42485
 28 O    -2.47663   -0.00050   -0.42485
 29 O    -0.00000    0.00632    2.32423
 30 O     0.00000   -0.01757   -2.99862
 31 Mo   -0.00000    0.25912   -0.09239
 32 Mo    0.00000   -0.01412    0.02431
 33 O     2.61393   -0.03254   -0.26509
 34 O    -2.61393   -0.03254   -0.26509
 35 O    -0.00000    0.03293    2.21912
 36 O     0.00000   -0.02969    0.04690
 37 Mo   -0.00000    0.17178   -0.07470
 38 Mo    0.00000    0.00683   -0.02553
 39 O     0.00111   -0.00856    0.01263
 40 O    -0.00111   -0.00856    0.01263
 41 O     0.00000   -0.04220    0.00308
 42 O     0.00000   -0.01317    0.01787
 43 Mo    0.00000   -0.02201    0.08933
 44 Mo    0.00000   -0.02838    0.08439
 45 O    -0.17297   -0.19951    0.10060
 46 O     0.17297   -0.19951    0.10060
 47 O     0.00000   -0.00732   -0.01309
 48 O     0.00000   -0.00195    0.76617
 49 Mo   -0.00000    0.01664   -3.08916
 50 Mo   -0.00000    0.00416    2.34167
 51 O     2.47128    0.00019   -0.42643
 52 O    -2.47128    0.00019   -0.42643
 53 O    -0.00000    0.01820    2.33727
 54 O    -0.00000    0.00625   -2.99492
 55 Mo    0.00000   -0.02928    0.13049
 56 Mo    0.00000   -0.01481   -0.04146
 57 O     2.60254    0.02494   -0.27607
 58 O    -2.60254    0.02494   -0.27607
 59 O     0.00000   -0.07539    2.42893
 60 O    -0.00000    0.01642    0.03976
 61 Mo   -0.00000    0.01122   -0.03296
 62 Mo    0.00000    0.00151   -0.02249
 63 O    -0.00147    0.00225    0.00313
 64 O     0.00147    0.00225    0.00313
 65 O    -0.00000    0.05156   -0.07850
 66 O    -0.00000    0.01723    0.02318
 67 Mo   -0.00000    0.01519    0.02076
 68 Mo   -0.00000    0.08895    0.11885
 69 O    -0.02455   -0.01508    0.02939
 70 O     0.02455   -0.01508    0.02939
 71 O     0.00000   -0.01706   -0.02237
 72 N     0.00000   -0.06562   -0.03443
 73 N    -0.00000    0.02170    0.09197
 74 O     0.00000   -0.01166    0.01886

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.819551   26.868127    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.439470   27.777859    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.108174   24.645975    ( 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  17:26:39  -3.35   +inf  -637.482393    4      1      
iter:   2  17:29:50  -3.69  -3.16  -637.633910    3      1      
iter:   3  17:33:03  -4.00  -2.53  -637.473641    3      1      
iter:   4  17:36:14  -4.49  -3.37  -637.474509    3      1      
iter:   5  17:39:25  -4.92  -3.86  -637.474292    3      1      
iter:   6  17:42:37  -4.84  -3.91  -637.473521    3      1      
iter:   7  17:45:50  -5.15  -4.07  -637.473904    3      1      
iter:   8  17:49:00  -5.44  -4.06  -637.473181    3      1      
iter:   9  17:52:08  -5.66  -4.45  -637.473302    3      1      
iter:  10  17:55:17  -6.17  -4.49  -637.473352    3      1      
iter:  11  17:58:29  -6.15  -4.28  -637.472888    2      1      
iter:  12  18:01:42  -6.47  -4.20  -637.473142    3      1      
iter:  13  18:04:56  -6.80  -4.69  -637.473113    2      1      
iter:  14  18:08:10  -7.21  -4.75  -637.473197    2      1      
iter:  15  18:11:22  -7.18  -4.83  -637.473130    2      1      
iter:  16  18:14:23  -7.19  -4.99  -637.473139    2      1      
iter:  17  18:17:21  -7.75  -5.18  -637.473214    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239702, -42.741452, -0.314663) |e|*Ang

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

Kinetic:       +213.143260
Potential:     -425.113880
External:        +0.000000
XC:            -437.765030
Entropy (-ST):   -1.244554
Local:          +12.884713
--------------------------
Free energy:   -638.095491
Extrapolated:  -637.473214

Fermi level: -5.16067

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03121    0.04780
  0   319     -4.97815    0.03085
  0   320     -4.97143    0.02910
  0   321     -4.95026    0.02416

  1   318     -5.27768    0.33918
  1   319     -5.25684    0.32154
  1   320     -5.23797    0.30408
  1   321     -5.17717    0.24052



Forces in eV/Ang:
  0 O    -0.00000    0.00705    0.78086
  1 Mo    0.00000   -0.02394   -3.07213
  2 Mo    0.00000   -0.00341    2.34694
  3 O     2.47191    0.00106   -0.42490
  4 O    -2.47191    0.00106   -0.42490
  5 O     0.00000   -0.01745    2.34256
  6 O    -0.00000    0.00138   -3.02008
  7 Mo    0.00000   -0.18161   -0.17354
  8 Mo   -0.00000    0.05496   -0.15990
  9 O     2.62250    0.01830   -0.24649
 10 O    -2.62250    0.01830   -0.24649
 11 O     0.00000   -0.03289    2.20314
 12 O     0.00000    0.00653    0.02349
 13 Mo    0.00000   -0.15376   -0.03287
 14 Mo    0.00000   -0.00234   -0.02373
 15 O    -0.00243    0.01202    0.01415
 16 O     0.00243    0.01202    0.01415
 17 O     0.00000   -0.09557    0.59427
 18 O    -0.00000    0.00217   -0.03040
 19 Mo   -0.00000    0.02588    0.05029
 20 Mo   -0.00000    0.08966   -1.50350
 21 O    -0.11948    0.15330    0.24332
 22 O     0.11948    0.15330    0.24332
 23 O    -0.00000    0.02535   -0.06417
 24 O     0.00000   -0.00309    0.77214
 25 Mo    0.00000   -0.00140   -3.10743
 26 Mo    0.00000   -0.00199    2.35691
 27 O     2.47580   -0.00051   -0.42603
 28 O    -2.47580   -0.00051   -0.42603
 29 O    -0.00000    0.00631    2.32402
 30 O     0.00000   -0.01752   -2.99868
 31 Mo   -0.00000    0.25918   -0.09330
 32 Mo    0.00000   -0.01412    0.02345
 33 O     2.61354   -0.03253   -0.26563
 34 O    -2.61354   -0.03253   -0.26563
 35 O    -0.00000    0.03294    2.21842
 36 O     0.00000   -0.02972    0.04640
 37 Mo   -0.00000    0.17171   -0.07635
 38 Mo    0.00000    0.00676   -0.02793
 39 O     0.00121   -0.00852    0.01165
 40 O    -0.00121   -0.00852    0.01165
 41 O     0.00000   -0.04239    0.00270
 42 O     0.00000   -0.01309    0.01786
 43 Mo    0.00000   -0.02126    0.09222
 44 Mo    0.00000   -0.02972    0.08865
 45 O    -0.17252   -0.19960    0.10353
 46 O     0.17252   -0.19960    0.10353
 47 O     0.00000   -0.00783   -0.01017
 48 O     0.00000   -0.00196    0.76570
 49 Mo   -0.00000    0.01662   -3.09080
 50 Mo   -0.00000    0.00418    2.33901
 51 O     2.47046    0.00021   -0.42762
 52 O    -2.47046    0.00021   -0.42762
 53 O    -0.00000    0.01820    2.33699
 54 O    -0.00000    0.00624   -2.99496
 55 Mo    0.00000   -0.02925    0.12969
 56 Mo    0.00000   -0.01482   -0.04237
 57 O     2.60214    0.02494   -0.27662
 58 O    -2.60214    0.02494   -0.27662
 59 O     0.00000   -0.07539    2.42825
 60 O    -0.00000    0.01654    0.03894
 61 Mo   -0.00000    0.01138   -0.03485
 62 Mo    0.00000    0.00149   -0.02461
 63 O    -0.00135    0.00207    0.00218
 64 O     0.00135    0.00207    0.00218
 65 O    -0.00000    0.05142   -0.08099
 66 O    -0.00000    0.01720    0.02279
 67 Mo   -0.00000    0.01476    0.02275
 68 Mo   -0.00000    0.08949    0.12374
 69 O    -0.02473   -0.01532    0.03238
 70 O     0.02473   -0.01532    0.03238
 71 O     0.00000   -0.01695   -0.01964
 72 N     0.00000   -0.35363   -0.39518
 73 N    -0.00000    0.28776    0.54071
 74 O     0.00000   -0.00868    0.01802

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.821484   26.879521    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.439946   27.786944    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.107399   24.646031    ( 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  18:30:28  -3.28   +inf  -637.539490    4      1      
iter:   2  18:33:40  -2.79  -2.66  -639.279292    3      1      
iter:   3  18:36:54  -3.17  -2.00  -637.477553    3      1      
iter:   4  18:40:08  -3.88  -3.39  -637.473304    3      1      
iter:   5  18:43:22  -4.29  -3.66  -637.473676    3      1      
iter:   6  18:46:36  -4.55  -3.89  -637.472797    3      1      
iter:   7  18:49:49  -4.72  -4.03  -637.472706    3      1      
iter:   8  18:53:00  -5.03  -4.03  -637.472134    3      1      
iter:   9  18:56:08  -5.55  -4.20  -637.473704    3      1      
iter:  10  18:59:18  -5.68  -3.81  -637.472547    3      1      
iter:  11  19:02:25  -5.88  -4.46  -637.472293    3      1      
iter:  12  19:05:35  -6.04  -4.47  -637.472264    2      1      
iter:  13  19:08:45  -6.37  -4.37  -637.472279    3      1      
iter:  14  19:11:50  -6.51  -4.70  -637.472230    3      1      
iter:  15  19:14:53  -6.82  -4.72  -637.472438    2      1      
iter:  16  19:17:56  -7.13  -4.60  -637.472297    2      1      
iter:  17  19:20:57  -7.33  -4.89  -637.472365    2      1      
iter:  18  19:23:44  -7.38  -4.95  -637.472366    2      1      
iter:  19  19:26:20  -7.43  -4.94  -637.472303    2      1      

Converged after 19 iterations.

Dipole moment: (-59.239683, -42.741360, -0.315553) |e|*Ang

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

Kinetic:       +213.609397
Potential:     -425.487161
External:        +0.000000
XC:            -437.855627
Entropy (-ST):   -1.244738
Local:          +12.883458
--------------------------
Free energy:   -638.094673
Extrapolated:  -637.472303

Fermi level: -5.16096

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03195    0.04796
  0   319     -4.97853    0.03087
  0   320     -4.97137    0.02902
  0   321     -4.95037    0.02412

  1   318     -5.27787    0.33910
  1   319     -5.25744    0.32182
  1   320     -5.23788    0.30371
  1   321     -5.17786    0.24095



Forces in eV/Ang:
  0 O    -0.00000    0.00705    0.78090
  1 Mo    0.00000   -0.02396   -3.07134
  2 Mo    0.00000   -0.00341    2.34843
  3 O     2.47284    0.00106   -0.42453
  4 O    -2.47284    0.00106   -0.42453
  5 O     0.00000   -0.01747    2.34284
  6 O    -0.00000    0.00139   -3.01978
  7 Mo    0.00000   -0.18155   -0.17275
  8 Mo   -0.00000    0.05499   -0.15928
  9 O     2.62283    0.01830   -0.24613
 10 O    -2.62283    0.01830   -0.24613
 11 O     0.00000   -0.03293    2.20356
 12 O     0.00000    0.00652    0.02385
 13 Mo    0.00000   -0.15370   -0.03181
 14 Mo    0.00000   -0.00231   -0.02263
 15 O    -0.00257    0.01199    0.01476
 16 O     0.00257    0.01199    0.01476
 17 O     0.00000   -0.09564    0.59538
 18 O    -0.00000    0.00224   -0.02987
 19 Mo   -0.00000    0.02619    0.05004
 20 Mo   -0.00000    0.08998   -1.50457
 21 O    -0.11983    0.15311    0.24303
 22 O     0.11983    0.15311    0.24303
 23 O    -0.00000    0.02522   -0.06564
 24 O     0.00000   -0.00309    0.77219
 25 Mo    0.00000   -0.00139   -3.10664
 26 Mo    0.00000   -0.00197    2.35842
 27 O     2.47673   -0.00050   -0.42567
 28 O    -2.47673   -0.00050   -0.42567
 29 O    -0.00000    0.00632    2.32429
 30 O     0.00000   -0.01757   -2.99835
 31 Mo   -0.00000    0.25912   -0.09247
 32 Mo    0.00000   -0.01414    0.02411
 33 O     2.61389   -0.03253   -0.26529
 34 O    -2.61389   -0.03253   -0.26529
 35 O    -0.00000    0.03287    2.21877
 36 O     0.00000   -0.02972    0.04668
 37 Mo   -0.00000    0.17217   -0.07504
 38 Mo    0.00000    0.00673   -0.02600
 39 O     0.00105   -0.00860    0.01208
 40 O    -0.00105   -0.00860    0.01208
 41 O     0.00000   -0.04268    0.00283
 42 O     0.00000   -0.01307    0.01775
 43 Mo    0.00000   -0.02159    0.09172
 44 Mo    0.00000   -0.03060    0.09069
 45 O    -0.17242   -0.19967    0.10262
 46 O     0.17242   -0.19967    0.10262
 47 O     0.00000   -0.00657   -0.01167
 48 O     0.00000   -0.00196    0.76572
 49 Mo   -0.00000    0.01663   -3.09000
 50 Mo   -0.00000    0.00416    2.34049
 51 O     2.47139    0.00020   -0.42724
 52 O    -2.47139    0.00020   -0.42724
 53 O    -0.00000    0.01821    2.33730
 54 O    -0.00000    0.00627   -2.99463
 55 Mo    0.00000   -0.02925    0.13045
 56 Mo    0.00000   -0.01481   -0.04186
 57 O     2.60249    0.02494   -0.27628
 58 O    -2.60249    0.02494   -0.27628
 59 O     0.00000   -0.07533    2.42867
 60 O    -0.00000    0.01648    0.03938
 61 Mo   -0.00000    0.01111   -0.03366
 62 Mo    0.00000    0.00157   -0.02321
 63 O    -0.00155    0.00220    0.00254
 64 O     0.00155    0.00220    0.00254
 65 O    -0.00000    0.05124   -0.07970
 66 O    -0.00000    0.01707    0.02308
 67 Mo   -0.00000    0.01464    0.02267
 68 Mo   -0.00000    0.08976    0.12205
 69 O    -0.02521   -0.01563    0.03264
 70 O     0.02521   -0.01563    0.03264
 71 O     0.00000   -0.01762   -0.02119
 72 N     0.00000   -0.58413   -0.78509
 73 N    -0.00000    0.53049    0.85500
 74 O     0.00000   -0.00557    0.01530

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.823329   26.890768    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.440667   27.796023    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.106597   24.646087    ( 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  19:33:10  -3.33   +inf  -637.473050    3      1      
iter:   2  19:36:23  -4.12  -3.52  -637.473175    3      1      
iter:   3  19:39:34  -4.54  -3.40  -637.469982    3      1      
iter:   4  19:42:38  -5.00  -3.37  -637.470973    2      1      
iter:   5  19:45:43  -5.02  -3.85  -637.470343    3      1      
iter:   6  19:48:52  -4.96  -3.95  -637.469619    3      1      
iter:   7  19:51:59  -5.48  -4.23  -637.469947    2      1      
iter:   8  19:55:10  -5.58  -4.10  -637.469424    3      1      
iter:   9  19:58:22  -5.76  -4.46  -637.469477    2      1      
iter:  10  20:01:31  -6.42  -4.55  -637.469719    3      1      
iter:  11  20:04:41  -6.32  -4.22  -637.469353    3      1      
iter:  12  20:07:50  -6.34  -4.65  -637.469433    3      1      
iter:  13  20:11:00  -7.05  -4.80  -637.469431    2      1      
iter:  14  20:14:06  -7.17  -4.87  -637.469383    2      1      
iter:  15  20:17:04  -7.32  -4.94  -637.469492    2      1      
iter:  16  20:20:03  -7.42  -4.74  -637.469349    2      1      

Converged after 16 iterations.

Dipole moment: (-59.239687, -42.740902, -0.316352) |e|*Ang

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

Kinetic:       +214.002281
Potential:     -425.798571
External:        +0.000000
XC:            -437.934279
Entropy (-ST):   -1.244827
Local:          +12.883633
--------------------------
Free energy:   -638.091763
Extrapolated:  -637.469349

Fermi level: -5.16167

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03277    0.04801
  0   319     -4.97922    0.03087
  0   320     -4.97214    0.02903
  0   321     -4.95107    0.02412

  1   318     -5.27850    0.33904
  1   319     -5.25811    0.32178
  1   320     -5.23852    0.30365
  1   321     -5.17866    0.24106



Forces in eV/Ang:
  0 O    -0.00000    0.00705    0.78045
  1 Mo    0.00000   -0.02396   -3.07123
  2 Mo    0.00000   -0.00340    2.34869
  3 O     2.47326    0.00106   -0.42442
  4 O    -2.47326    0.00106   -0.42442
  5 O     0.00000   -0.01747    2.34341
  6 O    -0.00000    0.00138   -3.01907
  7 Mo    0.00000   -0.18156   -0.17225
  8 Mo   -0.00000    0.05498   -0.15855
  9 O     2.62263    0.01829   -0.24587
 10 O    -2.62263    0.01829   -0.24587
 11 O     0.00000   -0.03295    2.20338
 12 O     0.00000    0.00659    0.02409
 13 Mo    0.00000   -0.15377   -0.03201
 14 Mo    0.00000   -0.00236   -0.02282
 15 O    -0.00271    0.01194    0.01472
 16 O     0.00271    0.01194    0.01472
 17 O     0.00000   -0.09593    0.59458
 18 O    -0.00000    0.00213   -0.02994
 19 Mo   -0.00000    0.02708    0.05030
 20 Mo   -0.00000    0.09012   -1.50512
 21 O    -0.11944    0.15306    0.24335
 22 O     0.11944    0.15306    0.24335
 23 O    -0.00000    0.02523   -0.06653
 24 O     0.00000   -0.00309    0.77172
 25 Mo    0.00000   -0.00138   -3.10656
 26 Mo    0.00000   -0.00198    2.35865
 27 O     2.47714   -0.00050   -0.42555
 28 O    -2.47714   -0.00050   -0.42555
 29 O    -0.00000    0.00631    2.32480
 30 O     0.00000   -0.01762   -2.99760
 31 Mo   -0.00000    0.25914   -0.09194
 32 Mo    0.00000   -0.01414    0.02471
 33 O     2.61368   -0.03255   -0.26500
 34 O    -2.61368   -0.03255   -0.26500
 35 O    -0.00000    0.03293    2.21882
 36 O     0.00000   -0.02973    0.04688
 37 Mo   -0.00000    0.17217   -0.07539
 38 Mo    0.00000    0.00672   -0.02648
 39 O     0.00093   -0.00857    0.01195
 40 O    -0.00093   -0.00857    0.01195
 41 O     0.00000   -0.04290    0.00261
 42 O     0.00000   -0.01311    0.01734
 43 Mo    0.00000   -0.02256    0.09228
 44 Mo    0.00000   -0.03177    0.09509
 45 O    -0.17179   -0.19996    0.10251
 46 O     0.17179   -0.19996    0.10251
 47 O     0.00000   -0.00691   -0.01136
 48 O     0.00000   -0.00195    0.76526
 49 Mo   -0.00000    0.01662   -3.08992
 50 Mo   -0.00000    0.00416    2.34073
 51 O     2.47180    0.00020   -0.42713
 52 O    -2.47180    0.00020   -0.42713
 53 O    -0.00000    0.01821    2.33786
 54 O    -0.00000    0.00632   -2.99390
 55 Mo    0.00000   -0.02927    0.13101
 56 Mo    0.00000   -0.01480   -0.04116
 57 O     2.60229    0.02496   -0.27597
 58 O    -2.60229    0.02496   -0.27597
 59 O     0.00000   -0.07539    2.42865
 60 O    -0.00000    0.01638    0.03958
 61 Mo   -0.00000    0.01135   -0.03425
 62 Mo    0.00000    0.00165   -0.02354
 63 O    -0.00176    0.00222    0.00241
 64 O     0.00176    0.00222    0.00241
 65 O    -0.00000    0.05124   -0.08020
 66 O    -0.00000    0.01714    0.02272
 67 Mo   -0.00000    0.01477    0.02320
 68 Mo   -0.00000    0.09041    0.12221
 69 O    -0.02556   -0.01582    0.03364
 70 O     0.02556   -0.01582    0.03364
 71 O     0.00000   -0.01733   -0.02076
 72 N     0.00000   -0.76879   -1.14546
 73 N    -0.00000    0.73167    1.13105
 74 O     0.00000   -0.00267    0.01267

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.825287   26.901576    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.441511   27.805409    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.105692   24.646208    ( 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  20:37:44  -3.34   +inf  -637.474465    3      1      
iter:   2  20:41:07  -4.01  -3.27  -637.473925    3      1      
iter:   3  20:44:32  -4.33  -2.99  -637.476587    3      1      
iter:   4  20:47:55  -4.84  -3.20  -637.467109    3      1      
iter:   5  20:51:20  -4.99  -3.98  -637.467468    3      1      
iter:   6  20:54:43  -4.95  -4.03  -637.466928    3      1      
iter:   7  20:58:04  -5.79  -4.27  -637.467140    2      1      
iter:   8  21:01:25  -5.76  -4.22  -637.466706    3      1      
iter:   9  21:04:44  -5.84  -4.39  -637.466765    2      1      
iter:  10  21:08:01  -6.50  -4.36  -637.467194    2      1      
iter:  11  21:11:18  -6.49  -4.18  -637.466753    3      1      
iter:  12  21:14:36  -6.48  -4.75  -637.466781    2      1      
iter:  13  21:17:56  -6.83  -4.77  -637.466869    3      1      
iter:  14  21:21:15  -6.86  -4.75  -637.466737    2      1      
iter:  15  21:24:35  -7.40  -4.99  -637.466824    2      1      
iter:  16  21:27:47  -7.68  -4.99  -637.466787    2      1      

Converged after 16 iterations.

Dipole moment: (-59.239672, -42.740817, -0.315890) |e|*Ang

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

Kinetic:       +214.309092
Potential:     -426.045944
External:        +0.000000
XC:            -437.991916
Entropy (-ST):   -1.244695
Local:          +12.884329
--------------------------
Free energy:   -638.089135
Extrapolated:  -637.466787

Fermi level: -5.16125

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03203    0.04788
  0   319     -4.97878    0.03086
  0   320     -4.97186    0.02907
  0   321     -4.95075    0.02414

  1   318     -5.27815    0.33910
  1   319     -5.25749    0.32161
  1   320     -5.23835    0.30388
  1   321     -5.17800    0.24079



Forces in eV/Ang:
  0 O    -0.00000    0.00705    0.78123
  1 Mo    0.00000   -0.02396   -3.07074
  2 Mo    0.00000   -0.00341    2.34886
  3 O     2.47259    0.00106   -0.42435
  4 O    -2.47259    0.00106   -0.42435
  5 O     0.00000   -0.01744    2.34294
  6 O    -0.00000    0.00138   -3.01935
  7 Mo    0.00000   -0.18156   -0.17295
  8 Mo   -0.00000    0.05497   -0.15941
  9 O     2.62246    0.01830   -0.24622
 10 O    -2.62246    0.01830   -0.24622
 11 O     0.00000   -0.03293    2.20316
 12 O     0.00000    0.00650    0.02390
 13 Mo    0.00000   -0.15377   -0.03236
 14 Mo    0.00000   -0.00236   -0.02312
 15 O    -0.00256    0.01199    0.01441
 16 O     0.00256    0.01199    0.01441
 17 O     0.00000   -0.09629    0.59431
 18 O    -0.00000    0.00212   -0.03025
 19 Mo   -0.00000    0.02628    0.04852
 20 Mo   -0.00000    0.09086   -1.50822
 21 O    -0.11923    0.15334    0.24272
 22 O     0.11923    0.15334    0.24272
 23 O    -0.00000    0.02521   -0.06667
 24 O     0.00000   -0.00309    0.77250
 25 Mo    0.00000   -0.00138   -3.10604
 26 Mo    0.00000   -0.00199    2.35883
 27 O     2.47648   -0.00051   -0.42547
 28 O    -2.47648   -0.00051   -0.42547
 29 O    -0.00000    0.00630    2.32437
 30 O     0.00000   -0.01757   -2.99792
 31 Mo   -0.00000    0.25914   -0.09270
 32 Mo    0.00000   -0.01415    0.02382
 33 O     2.61352   -0.03255   -0.26535
 34 O    -2.61352   -0.03255   -0.26535
 35 O    -0.00000    0.03294    2.21851
 36 O     0.00000   -0.02976    0.04680
 37 Mo   -0.00000    0.17216   -0.07563
 38 Mo    0.00000    0.00677   -0.02694
 39 O     0.00108   -0.00856    0.01180
 40 O    -0.00108   -0.00856    0.01180
 41 O     0.00000   -0.04319    0.00305
 42 O     0.00000   -0.01312    0.01768
 43 Mo    0.00000   -0.02181    0.09075
 44 Mo    0.00000   -0.03318    0.09982
 45 O    -0.17159   -0.20013    0.10144
 46 O     0.17159   -0.20013    0.10144
 47 O     0.00000   -0.00712   -0.01251
 48 O     0.00000   -0.00195    0.76604
 49 Mo   -0.00000    0.01662   -3.08940
 50 Mo   -0.00000    0.00418    2.34091
 51 O     2.47114    0.00021   -0.42707
 52 O    -2.47114    0.00021   -0.42707
 53 O    -0.00000    0.01821    2.33737
 54 O    -0.00000    0.00629   -2.99422
 55 Mo    0.00000   -0.02926    0.13029
 56 Mo    0.00000   -0.01479   -0.04197
 57 O     2.60211    0.02495   -0.27633
 58 O    -2.60211    0.02495   -0.27633
 59 O     0.00000   -0.07537    2.42830
 60 O    -0.00000    0.01644    0.03939
 61 Mo   -0.00000    0.01163   -0.03468
 62 Mo    0.00000    0.00154   -0.02373
 63 O    -0.00153    0.00212    0.00236
 64 O     0.00153    0.00212    0.00236
 65 O    -0.00000    0.05132   -0.08047
 66 O    -0.00000    0.01707    0.02291
 67 Mo   -0.00000    0.01447    0.02077
 68 Mo   -0.00000    0.09075    0.12098
 69 O    -0.02605   -0.01640    0.03364
 70 O     0.02605   -0.01640    0.03364
 71 O     0.00000   -0.01687   -0.02147
 72 N     0.00000   -0.87377   -1.34657
 73 N    -0.00000    0.82425    1.32210
 74 O     0.00000    0.00186    0.00608

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.827735   26.912572    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.441298   27.815697    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.104804   24.646162    ( 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  21:43:05  -3.28   +inf  -637.485092    3      1      
iter:   2  21:46:28  -3.28  -2.91  -637.999220    3      1      
iter:   3  21:49:49  -3.65  -2.26  -637.463351    3      1      
iter:   4  21:53:10  -4.23  -3.46  -637.464441    3      1      
iter:   5  21:56:32  -4.76  -3.88  -637.463512    3      1      
iter:   6  21:59:57  -4.80  -3.98  -637.463784    3      1      
iter:   7  22:03:21  -5.10  -3.96  -637.463370    3      1      
iter:   8  22:06:39  -5.50  -4.27  -637.464165    3      1      
iter:   9  22:10:00  -5.61  -3.91  -637.463174    2      1      
iter:  10  22:13:21  -6.10  -4.41  -637.463274    3      1      
iter:  11  22:16:46  -6.13  -4.59  -637.463295    3      1      
iter:  12  22:20:11  -6.49  -4.45  -637.463175    3      1      
iter:  13  22:23:36  -6.57  -4.70  -637.463226    2      1      
iter:  14  22:27:02  -6.99  -4.86  -637.463210    2      1      
iter:  15  22:30:17  -7.26  -4.88  -637.463530    2      1      
iter:  16  22:33:02  -7.20  -4.42  -637.463253    2      1      
iter:  17  22:35:43  -7.60  -5.11  -637.463296    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239700, -42.740379, -0.316648) |e|*Ang

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

Kinetic:       +214.654922
Potential:     -426.319372
External:        +0.000000
XC:            -438.061043
Entropy (-ST):   -1.244630
Local:          +12.884512
--------------------------
Free energy:   -638.085611
Extrapolated:  -637.463296

Fermi level: -5.16231

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03303    0.04786
  0   319     -4.97983    0.03086
  0   320     -4.97293    0.02907
  0   321     -4.95177    0.02413

  1   318     -5.27925    0.33913
  1   319     -5.25855    0.32160
  1   320     -5.23950    0.30397
  1   321     -5.17899    0.24071



Forces in eV/Ang:
  0 O    -0.00000    0.00705    0.78096
  1 Mo    0.00000   -0.02396   -3.07173
  2 Mo    0.00000   -0.00341    2.34792
  3 O     2.47246    0.00108   -0.42467
  4 O    -2.47246    0.00108   -0.42467
  5 O     0.00000   -0.01744    2.34279
  6 O    -0.00000    0.00139   -3.01937
  7 Mo    0.00000   -0.18162   -0.17298
  8 Mo   -0.00000    0.05498   -0.15958
  9 O     2.62243    0.01831   -0.24623
 10 O    -2.62243    0.01831   -0.24623
 11 O     0.00000   -0.03290    2.20320
 12 O     0.00000    0.00641    0.02360
 13 Mo    0.00000   -0.15377   -0.03251
 14 Mo    0.00000   -0.00235   -0.02363
 15 O    -0.00247    0.01203    0.01419
 16 O     0.00247    0.01203    0.01419
 17 O     0.00000   -0.09651    0.59419
 18 O    -0.00000    0.00209   -0.03040
 19 Mo   -0.00000    0.02572    0.04920
 20 Mo   -0.00000    0.09134   -1.50715
 21 O    -0.11900    0.15341    0.24282
 22 O     0.11900    0.15341    0.24282
 23 O    -0.00000    0.02515   -0.06526
 24 O     0.00000   -0.00311    0.77223
 25 Mo    0.00000   -0.00137   -3.10702
 26 Mo    0.00000   -0.00199    2.35794
 27 O     2.47635   -0.00053   -0.42580
 28 O    -2.47635   -0.00053   -0.42580
 29 O    -0.00000    0.00629    2.32425
 30 O     0.00000   -0.01755   -2.99792
 31 Mo   -0.00000    0.25918   -0.09276
 32 Mo    0.00000   -0.01416    0.02376
 33 O     2.61349   -0.03254   -0.26536
 34 O    -2.61349   -0.03254   -0.26536
 35 O    -0.00000    0.03293    2.21844
 36 O     0.00000   -0.02975    0.04661
 37 Mo   -0.00000    0.17245   -0.07563
 38 Mo    0.00000    0.00667   -0.02745
 39 O     0.00117   -0.00856    0.01163
 40 O    -0.00117   -0.00856    0.01163
 41 O     0.00000   -0.04343    0.00311
 42 O     0.00000   -0.01310    0.01798
 43 Mo    0.00000   -0.02129    0.09144
 44 Mo    0.00000   -0.03514    0.09810
 45 O    -0.17138   -0.20040    0.10109
 46 O     0.17138   -0.20040    0.10109
 47 O     0.00000   -0.00672   -0.01165
 48 O     0.00000   -0.00193    0.76577
 49 Mo   -0.00000    0.01662   -3.09036
 50 Mo   -0.00000    0.00418    2.34003
 51 O     2.47102    0.00021   -0.42737
 52 O    -2.47102    0.00021   -0.42737
 53 O    -0.00000    0.01821    2.33723
 54 O    -0.00000    0.00626   -2.99421
 55 Mo    0.00000   -0.02924    0.13023
 56 Mo    0.00000   -0.01479   -0.04213
 57 O     2.60210    0.02493   -0.27633
 58 O    -2.60210    0.02493   -0.27633
 59 O     0.00000   -0.07538    2.42827
 60 O    -0.00000    0.01645    0.03918
 61 Mo   -0.00000    0.01160   -0.03492
 62 Mo    0.00000    0.00163   -0.02425
 63 O    -0.00128    0.00208    0.00228
 64 O     0.00128    0.00208    0.00228
 65 O    -0.00000    0.05127   -0.08057
 66 O    -0.00000    0.01706    0.02326
 67 Mo   -0.00000    0.01410    0.02161
 68 Mo   -0.00000    0.09136    0.12239
 69 O    -0.02640   -0.01678    0.03414
 70 O     0.02640   -0.01678    0.03414
 71 O     0.00000   -0.01699   -0.02076
 72 N     0.00000   -1.04686   -1.59814
 73 N    -0.00000    0.94797    1.60741
 74 O    -0.00000    0.00475    0.01067

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.830996   26.923788    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.439626   27.826932    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.103704   24.646001    ( 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  22:45:40  -3.19   +inf  -637.494488    4      1      
iter:   2  22:49:02  -3.06  -2.80  -638.392207    3      1      
iter:   3  22:52:25  -3.41  -2.14  -637.458289    3      1      
iter:   4  22:55:48  -4.09  -3.59  -637.459175    3      1      
iter:   5  22:59:12  -4.48  -3.81  -637.457913    3      1      
iter:   6  23:02:28  -4.64  -3.76  -637.458414    3      1      
iter:   7  23:05:51  -4.87  -3.92  -637.457900    3      1      
iter:   8  23:09:12  -5.35  -4.09  -637.458407    3      1      
iter:   9  23:12:36  -5.40  -3.96  -637.457426    2      1      
iter:  10  23:16:01  -5.93  -4.21  -637.457808    3      1      
iter:  11  23:19:25  -6.02  -4.35  -637.457630    2      1      
iter:  12  23:22:42  -6.31  -4.36  -637.457477    3      1      
iter:  13  23:26:03  -6.40  -4.53  -637.457562    3      1      
iter:  14  23:29:17  -6.75  -4.71  -637.457552    2      1      
iter:  15  23:32:17  -6.97  -4.74  -637.457782    2      1      
iter:  16  23:35:05  -7.14  -4.58  -637.457559    2      1      
iter:  17  23:37:48  -7.46  -4.80  -637.457673    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239687, -42.739864, -0.316997) |e|*Ang

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

Kinetic:       +215.162078
Potential:     -426.723921
External:        +0.000000
XC:            -438.157860
Entropy (-ST):   -1.244615
Local:          +12.884338
--------------------------
Free energy:   -638.079981
Extrapolated:  -637.457673

Fermi level: -5.16258

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03326    0.04785
  0   319     -4.98008    0.03085
  0   320     -4.97328    0.02909
  0   321     -4.95203    0.02412

  1   318     -5.27952    0.33913
  1   319     -5.25878    0.32156
  1   320     -5.23983    0.30403
  1   321     -5.17921    0.24066



Forces in eV/Ang:
  0 O    -0.00000    0.00705    0.78117
  1 Mo    0.00000   -0.02397   -3.07204
  2 Mo    0.00000   -0.00341    2.34798
  3 O     2.47225    0.00107   -0.42485
  4 O    -2.47225    0.00107   -0.42485
  5 O     0.00000   -0.01744    2.34245
  6 O    -0.00000    0.00139   -3.01967
  7 Mo    0.00000   -0.18167   -0.17333
  8 Mo   -0.00000    0.05499   -0.15986
  9 O     2.62240    0.01831   -0.24657
 10 O    -2.62240    0.01831   -0.24657
 11 O     0.00000   -0.03291    2.20296
 12 O     0.00000    0.00640    0.02331
 13 Mo    0.00000   -0.15375   -0.03279
 14 Mo    0.00000   -0.00237   -0.02376
 15 O    -0.00248    0.01204    0.01397
 16 O     0.00248    0.01204    0.01397
 17 O     0.00000   -0.09682    0.59400
 18 O    -0.00000    0.00209   -0.03035
 19 Mo   -0.00000    0.02591    0.04806
 20 Mo   -0.00000    0.09173   -1.50956
 21 O    -0.11872    0.15343    0.24291
 22 O     0.11872    0.15343    0.24291
 23 O    -0.00000    0.02516   -0.06617
 24 O     0.00000   -0.00311    0.77243
 25 Mo    0.00000   -0.00137   -3.10732
 26 Mo    0.00000   -0.00198    2.35801
 27 O     2.47614   -0.00052   -0.42599
 28 O    -2.47614   -0.00052   -0.42599
 29 O    -0.00000    0.00629    2.32393
 30 O     0.00000   -0.01754   -2.99820
 31 Mo   -0.00000    0.25922   -0.09314
 32 Mo    0.00000   -0.01417    0.02347
 33 O     2.61346   -0.03254   -0.26570
 34 O    -2.61346   -0.03254   -0.26570
 35 O    -0.00000    0.03293    2.21815
 36 O     0.00000   -0.02976    0.04637
 37 Mo   -0.00000    0.17262   -0.07575
 38 Mo    0.00000    0.00658   -0.02774
 39 O     0.00120   -0.00854    0.01145
 40 O    -0.00120   -0.00854    0.01145
 41 O     0.00000   -0.04374    0.00307
 42 O     0.00000   -0.01312    0.01818
 43 Mo    0.00000   -0.02154    0.09047
 44 Mo    0.00000   -0.03646    0.09028
 45 O    -0.17080   -0.20074    0.10031
 46 O     0.17080   -0.20074    0.10031
 47 O     0.00000   -0.00660   -0.01243
 48 O     0.00000   -0.00194    0.76598
 49 Mo   -0.00000    0.01662   -3.09065
 50 Mo   -0.00000    0.00418    2.34010
 51 O     2.47081    0.00021   -0.42756
 52 O    -2.47081    0.00021   -0.42756
 53 O    -0.00000    0.01821    2.33688
 54 O    -0.00000    0.00626   -2.99449
 55 Mo    0.00000   -0.02924    0.12989
 56 Mo    0.00000   -0.01479   -0.04244
 57 O     2.60205    0.02492   -0.27667
 58 O    -2.60205    0.02492   -0.27667
 59 O     0.00000   -0.07538    2.42798
 60 O    -0.00000    0.01640    0.03890
 61 Mo   -0.00000    0.01169   -0.03532
 62 Mo    0.00000    0.00172   -0.02447
 63 O    -0.00116    0.00204    0.00208
 64 O     0.00116    0.00204    0.00208
 65 O    -0.00000    0.05123   -0.08061
 66 O    -0.00000    0.01702    0.02343
 67 Mo   -0.00000    0.01404    0.01983
 68 Mo   -0.00000    0.09207    0.12133
 69 O    -0.02674   -0.01718    0.03481
 70 O     0.02674   -0.01718    0.03481
 71 O     0.00000   -0.01687   -0.02133
 72 N     0.00000   -1.29378   -1.96618
 73 N    -0.00000    1.26003    1.93975
 74 O    -0.00000    0.01116    0.01858

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                 N                 
            O                      
          O        OMo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OOo  O          
        O Mo     O  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    1.834680   26.934158    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.432314   27.850315    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.102107   24.646543    ( 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  23:51:43  -2.76   +inf  -637.470688    4      1      
iter:   2  23:55:03  -3.44  -3.10  -637.515695    3      1      
iter:   3  23:58:22  -3.80  -2.82  -637.476231    3      1      
iter:   4  00:01:40  -4.22  -3.05  -637.470464    3      1      
iter:   5  00:05:00  -4.39  -3.62  -637.467657    3      1      
iter:   6  00:08:22  -4.33  -3.64  -637.467721    3      1      
iter:   7  00:11:43  -4.70  -4.00  -637.466863    3      1      
iter:   8  00:15:03  -4.90  -3.86  -637.467173    3      1      
iter:   9  00:18:23  -5.18  -4.15  -637.466954    2      1      
iter:  10  00:21:41  -5.80  -4.19  -637.466684    3      1      
iter:  11  00:25:00  -5.77  -3.98  -637.467119    3      1      
iter:  12  00:28:18  -5.75  -4.41  -637.467026    3      1      
iter:  13  00:31:34  -6.35  -4.54  -637.466876    2      1      
iter:  14  00:34:57  -6.66  -4.62  -637.467096    2      1      
iter:  15  00:38:12  -6.69  -4.52  -637.466710    2      1      
iter:  16  00:41:04  -6.96  -4.44  -637.466858    2      1      
iter:  17  00:43:51  -6.97  -4.69  -637.466986    2      1      
iter:  18  00:46:36  -7.33  -4.79  -637.466952    2      1      
iter:  19  00:49:14  -7.90  -5.28  -637.466950    2      1      

Converged after 19 iterations.

Dipole moment: (-59.239644, -42.740277, -0.317519) |e|*Ang

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

Kinetic:       +214.319726
Potential:     -426.066219
External:        +0.000000
XC:            -437.983484
Entropy (-ST):   -1.244704
Local:          +12.885379
--------------------------
Free energy:   -638.089302
Extrapolated:  -637.466950

Fermi level: -5.16298

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03385    0.04792
  0   319     -4.98055    0.03087
  0   320     -4.97341    0.02902
  0   321     -4.95233    0.02410

  1   318     -5.27991    0.33912
  1   319     -5.25936    0.32173
  1   320     -5.24000    0.30381
  1   321     -5.17979    0.24087



Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.78177
  1 Mo    0.00000   -0.02400   -3.07073
  2 Mo    0.00000   -0.00342    2.34964
  3 O     2.47266    0.00105   -0.42393
  4 O    -2.47266    0.00105   -0.42393
  5 O     0.00000   -0.01746    2.34269
  6 O    -0.00000    0.00139   -3.01998
  7 Mo    0.00000   -0.18155   -0.17292
  8 Mo   -0.00000    0.05499   -0.15928
  9 O     2.62272    0.01828   -0.24611
 10 O    -2.62272    0.01828   -0.24611
 11 O     0.00000   -0.03295    2.20341
 12 O     0.00000    0.00651    0.02406
 13 Mo    0.00000   -0.15379   -0.03147
 14 Mo    0.00000   -0.00233   -0.02237
 15 O    -0.00253    0.01194    0.01487
 16 O     0.00253    0.01194    0.01487
 17 O     0.00000   -0.09738    0.59547
 18 O    -0.00000    0.00210   -0.02941
 19 Mo   -0.00000    0.02675    0.04639
 20 Mo   -0.00000    0.09271   -1.51049
 21 O    -0.11895    0.15332    0.23984
 22 O     0.11895    0.15332    0.23984
 23 O    -0.00000    0.02489   -0.06914
 24 O     0.00000   -0.00308    0.77303
 25 Mo    0.00000   -0.00136   -3.10604
 26 Mo    0.00000   -0.00198    2.35963
 27 O     2.47655   -0.00051   -0.42505
 28 O    -2.47655   -0.00051   -0.42505
 29 O    -0.00000    0.00630    2.32413
 30 O     0.00000   -0.01757   -2.99856
 31 Mo   -0.00000    0.25911   -0.09265
 32 Mo    0.00000   -0.01419    0.02388
 33 O     2.61380   -0.03254   -0.26524
 34 O    -2.61380   -0.03254   -0.26524
 35 O    -0.00000    0.03294    2.21879
 36 O     0.00000   -0.02980    0.04687
 37 Mo   -0.00000    0.17277   -0.07462
 38 Mo    0.00000    0.00679   -0.02619
 39 O     0.00117   -0.00854    0.01212
 40 O    -0.00117   -0.00854    0.01212
 41 O     0.00000   -0.04428    0.00360
 42 O     0.00000   -0.01310    0.01787
 43 Mo    0.00000   -0.02233    0.08920
 44 Mo    0.00000   -0.03969    0.11619
 45 O    -0.17056   -0.20100    0.09654
 46 O     0.17056   -0.20100    0.09654
 47 O     0.00000   -0.00589   -0.01592
 48 O     0.00000   -0.00194    0.76656
 49 Mo   -0.00000    0.01664   -3.08938
 50 Mo   -0.00000    0.00418    2.34169
 51 O     2.47122    0.00021   -0.42663
 52 O    -2.47122    0.00021   -0.42663
 53 O    -0.00000    0.01821    2.33713
 54 O    -0.00000    0.00628   -2.99484
 55 Mo    0.00000   -0.02925    0.13032
 56 Mo    0.00000   -0.01476   -0.04192
 57 O     2.60237    0.02494   -0.27621
 58 O    -2.60237    0.02494   -0.27621
 59 O     0.00000   -0.07538    2.42850
 60 O    -0.00000    0.01625    0.03963
 61 Mo   -0.00000    0.01198   -0.03445
 62 Mo    0.00000    0.00152   -0.02311
 63 O    -0.00153    0.00213    0.00273
 64 O     0.00153    0.00213    0.00273
 65 O    -0.00000    0.05128   -0.07882
 66 O    -0.00000    0.01694    0.02326
 67 Mo   -0.00000    0.01350    0.01924
 68 Mo   -0.00000    0.09282    0.11846
 69 O    -0.02809   -0.01786    0.03354
 70 O     0.02809   -0.01786    0.03354
 71 O     0.00000   -0.01660   -0.02352
 72 N     0.00000   -0.84378   -1.32385
 73 N    -0.00000    0.83672    1.28030
 74 O    -0.00000    0.02068   -0.01151

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                 N                 
            O                      
          O        OMo             
           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    1.838164   26.944713    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.426750   27.870005    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.100699   24.646852    ( 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  00:56:45  -2.90   +inf  -637.478738    4      1      
iter:   2  01:00:03  -3.52  -3.21  -637.542560    3      1      
iter:   3  01:03:22  -3.94  -2.64  -637.479047    3      1      
iter:   4  01:06:40  -4.31  -3.26  -637.472036    3      1      
iter:   5  01:09:58  -4.46  -3.93  -637.470762    3      1      
iter:   6  01:13:16  -4.47  -3.89  -637.471160    3      1      
iter:   7  01:16:34  -5.08  -4.17  -637.470755    2      1      
iter:   8  01:19:53  -5.15  -4.05  -637.471500    2      1      
iter:   9  01:23:07  -5.46  -4.01  -637.470791    3      1      
iter:  10  01:26:24  -5.80  -4.10  -637.470797    2      1      
iter:  11  01:29:42  -5.90  -4.31  -637.470851    3      1      
iter:  12  01:33:03  -6.06  -4.46  -637.470804    3      1      
iter:  13  01:36:25  -6.51  -4.54  -637.470730    2      1      
iter:  14  01:39:49  -6.59  -4.52  -637.471300    2      1      
iter:  15  01:43:08  -6.92  -4.27  -637.470868    2      1      
iter:  16  01:46:09  -7.16  -4.88  -637.470838    2      1      
iter:  17  01:49:04  -7.10  -4.97  -637.470904    2      1      
iter:  18  01:51:58  -7.52  -5.08  -637.470881    2      1      

Converged after 18 iterations.

Dipole moment: (-59.239663, -42.740154, -0.317389) |e|*Ang

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

Kinetic:       +213.789362
Potential:     -425.644181
External:        +0.000000
XC:            -437.880754
Entropy (-ST):   -1.244742
Local:          +12.887063
--------------------------
Free energy:   -638.093252
Extrapolated:  -637.470881

Fermi level: -5.16277

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03374    0.04796
  0   319     -4.98037    0.03088
  0   320     -4.97309    0.02899
  0   321     -4.95205    0.02409

  1   318     -5.27970    0.33912
  1   319     -5.25925    0.32181
  1   320     -5.23972    0.30373
  1   321     -5.17967    0.24096



Forces in eV/Ang:
  0 O    -0.00000    0.00706    0.78157
  1 Mo    0.00000   -0.02402   -3.07079
  2 Mo    0.00000   -0.00341    2.34941
  3 O     2.47288    0.00106   -0.42397
  4 O    -2.47288    0.00106   -0.42397
  5 O     0.00000   -0.01747    2.34298
  6 O    -0.00000    0.00140   -3.01990
  7 Mo    0.00000   -0.18154   -0.17262
  8 Mo   -0.00000    0.05500   -0.15905
  9 O     2.62282    0.01827   -0.24604
 10 O    -2.62282    0.01827   -0.24604
 11 O     0.00000   -0.03296    2.20367
 12 O     0.00000    0.00651    0.02431
 13 Mo    0.00000   -0.15380   -0.03109
 14 Mo    0.00000   -0.00233   -0.02180
 15 O    -0.00263    0.01194    0.01518
 16 O     0.00263    0.01194    0.01518
 17 O     0.00000   -0.09769    0.59533
 18 O    -0.00000    0.00209   -0.02923
 19 Mo   -0.00000    0.02701    0.04724
 20 Mo   -0.00000    0.09342   -1.50935
 21 O    -0.11886    0.15323    0.24075
 22 O     0.11886    0.15323    0.24075
 23 O    -0.00000    0.02497   -0.06903
 24 O     0.00000   -0.00310    0.77283
 25 Mo    0.00000   -0.00135   -3.10612
 26 Mo    0.00000   -0.00197    2.35940
 27 O     2.47676   -0.00050   -0.42510
 28 O    -2.47676   -0.00050   -0.42510
 29 O    -0.00000    0.00631    2.32441
 30 O     0.00000   -0.01758   -2.99845
 31 Mo   -0.00000    0.25910   -0.09235
 32 Mo    0.00000   -0.01421    0.02405
 33 O     2.61392   -0.03253   -0.26518
 34 O    -2.61392   -0.03253   -0.26518
 35 O    -0.00000    0.03295    2.21902
 36 O     0.00000   -0.02978    0.04706
 37 Mo   -0.00000    0.17296   -0.07411
 38 Mo    0.00000    0.00676   -0.02554
 39 O     0.00112   -0.00859    0.01237
 40 O    -0.00112   -0.00859    0.01237
 41 O     0.00000   -0.04466    0.00417
 42 O     0.00000   -0.01304    0.01776
 43 Mo    0.00000   -0.02244    0.09028
 44 Mo    0.00000   -0.04224    0.13210
 45 O    -0.17019   -0.20112    0.09663
 46 O     0.17019   -0.20112    0.09663
 47 O     0.00000   -0.00542   -0.01526
 48 O     0.00000   -0.00195    0.76635
 49 Mo   -0.00000    0.01665   -3.08944
 50 Mo   -0.00000    0.00417    2.34145
 51 O     2.47142    0.00020   -0.42668
 52 O    -2.47142    0.00020   -0.42668
 53 O    -0.00000    0.01822    2.33745
 54 O    -0.00000    0.00628   -2.99474
 55 Mo    0.00000   -0.02927    0.13060
 56 Mo    0.00000   -0.01474   -0.04172
 57 O     2.60249    0.02494   -0.27616
 58 O    -2.60249    0.02494   -0.27616
 59 O     0.00000   -0.07538    2.42874
 60 O    -0.00000    0.01614    0.03991
 61 Mo   -0.00000    0.01215   -0.03421
 62 Mo    0.00000    0.00157   -0.02262
 63 O    -0.00158    0.00218    0.00299
 64 O     0.00158    0.00218    0.00299
 65 O    -0.00000    0.05111   -0.07869
 66 O    -0.00000    0.01688    0.02322
 67 Mo   -0.00000    0.01296    0.02018
 68 Mo   -0.00000    0.09378    0.11958
 69 O    -0.02892   -0.01849    0.03530
 70 O     0.02892   -0.01849    0.03530
 71 O     0.00000   -0.01655   -0.02263
 72 N     0.00000   -0.66205   -1.05154
 73 N    -0.00000    0.57691    1.05212
 74 O    -0.00000    0.02767   -0.02706

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                 N                 
            O                      
          O        OMo             
           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    1.839107   26.952749    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.423764   27.888811    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.099067   24.647300    ( 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  02:04:23  -2.90   +inf  -637.575072    4      1      
iter:   2  02:07:37  -2.78  -2.66  -638.998803    3      1      
iter:   3  02:10:59  -3.23  -1.99  -637.522423    4      1      
iter:   4  02:14:22  -3.57  -2.78  -637.480051    3      1      
iter:   5  02:17:42  -4.14  -3.56  -637.478118    3      1      
iter:   6  02:21:01  -4.22  -3.70  -637.476694    3      1      
iter:   7  02:24:20  -4.40  -3.86  -637.475537    3      1      
iter:   8  02:27:34  -4.61  -3.80  -637.478064    3      1      
iter:   9  02:30:52  -5.03  -3.58  -637.474823    3      1      
iter:  10  02:34:09  -5.12  -3.86  -637.474722    3      1      
iter:  11  02:37:27  -5.27  -4.09  -637.474813    3      1      
iter:  12  02:40:45  -5.92  -4.19  -637.474757    3      1      
iter:  13  02:44:02  -5.97  -4.21  -637.474486    3      1      
iter:  14  02:47:19  -5.94  -4.37  -637.475008    3      1      
iter:  15  02:50:35  -6.41  -4.20  -637.474509    2      1      
iter:  16  02:53:48  -6.57  -4.38  -637.474597    3      1      
iter:  17  02:56:57  -6.62  -4.63  -637.474654    3      1      
iter:  18  02:59:57  -6.77  -4.84  -637.474651    2      1      
iter:  19  03:02:39  -7.27  -4.85  -637.474635    2      1      
iter:  20  03:05:04  -7.65  -5.06  -637.474606    2      1      

Converged after 20 iterations.

Dipole moment: (-59.239681, -42.740288, -0.317788) |e|*Ang

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

Kinetic:       +212.577347
Potential:     -424.684082
External:        +0.000000
XC:            -437.635357
Entropy (-ST):   -1.244763
Local:          +12.889868
--------------------------
Free energy:   -638.096988
Extrapolated:  -637.474606

Fermi level: -5.16321

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03413    0.04794
  0   319     -4.98080    0.03088
  0   320     -4.97354    0.02900
  0   321     -4.95253    0.02410

  1   318     -5.28011    0.33909
  1   319     -5.25958    0.32172
  1   320     -5.24019    0.30377
  1   321     -5.18011    0.24095



Forces in eV/Ang:
  0 O    -0.00000    0.00706    0.78192
  1 Mo    0.00000   -0.02402   -3.07010
  2 Mo    0.00000   -0.00339    2.35026
  3 O     2.47300    0.00106   -0.42360
  4 O    -2.47300    0.00106   -0.42360
  5 O     0.00000   -0.01744    2.34292
  6 O    -0.00000    0.00141   -3.01945
  7 Mo    0.00000   -0.18152   -0.17269
  8 Mo   -0.00000    0.05502   -0.15908
  9 O     2.62256    0.01827   -0.24615
 10 O    -2.62256    0.01827   -0.24615
 11 O     0.00000   -0.03295    2.20338
 12 O     0.00000    0.00651    0.02413
 13 Mo    0.00000   -0.15374   -0.03151
 14 Mo    0.00000   -0.00231   -0.02212
 15 O    -0.00272    0.01193    0.01483
 16 O     0.00272    0.01193    0.01483
 17 O     0.00000   -0.09821    0.59508
 18 O    -0.00000    0.00211   -0.02926
 19 Mo   -0.00000    0.02699    0.04574
 20 Mo   -0.00000    0.09429   -1.51091
 21 O    -0.11839    0.15337    0.23960
 22 O     0.11839    0.15337    0.23960
 23 O    -0.00000    0.02497   -0.06988
 24 O     0.00000   -0.00310    0.77317
 25 Mo    0.00000   -0.00134   -3.10543
 26 Mo    0.00000   -0.00198    2.36023
 27 O     2.47686   -0.00049   -0.42472
 28 O    -2.47686   -0.00049   -0.42472
 29 O    -0.00000    0.00629    2.32435
 30 O     0.00000   -0.01758   -2.99804
 31 Mo   -0.00000    0.25910   -0.09243
 32 Mo    0.00000   -0.01422    0.02392
 33 O     2.61367   -0.03253   -0.26528
 34 O    -2.61367   -0.03253   -0.26528
 35 O    -0.00000    0.03295    2.21872
 36 O     0.00000   -0.02982    0.04694
 37 Mo   -0.00000    0.17307   -0.07438
 38 Mo    0.00000    0.00676   -0.02593
 39 O     0.00106   -0.00855    0.01206
 40 O    -0.00106   -0.00855    0.01206
 41 O     0.00000   -0.04515    0.00481
 42 O     0.00000   -0.01324    0.01788
 43 Mo    0.00000   -0.02233    0.08925
 44 Mo    0.00000   -0.04545    0.15263
 45 O    -0.16957   -0.20124    0.09470
 46 O     0.16957   -0.20124    0.09470
 47 O     0.00000   -0.00543   -0.01675
 48 O     0.00000   -0.00195    0.76668
 49 Mo   -0.00000    0.01663   -3.08874
 50 Mo   -0.00000    0.00416    2.34230
 51 O     2.47154    0.00018   -0.42630
 52 O    -2.47154    0.00018   -0.42630
 53 O    -0.00000    0.01821    2.33738
 54 O    -0.00000    0.00627   -2.99431
 55 Mo    0.00000   -0.02928    0.13052
 56 Mo    0.00000   -0.01476   -0.04180
 57 O     2.60221    0.02494   -0.27625
 58 O    -2.60221    0.02494   -0.27625
 59 O     0.00000   -0.07539    2.42843
 60 O    -0.00000    0.01609    0.03970
 61 Mo   -0.00000    0.01240   -0.03487
 62 Mo    0.00000    0.00154   -0.02295
 63 O    -0.00166    0.00213    0.00265
 64 O     0.00166    0.00213    0.00265
 65 O    -0.00000    0.05115   -0.07868
 66 O    -0.00000    0.01697    0.02324
 67 Mo   -0.00000    0.01226    0.01865
 68 Mo   -0.00000    0.09464    0.11882
 69 O    -0.03001   -0.01944    0.03551
 70 O     0.03001   -0.01944    0.03551
 71 O     0.00000   -0.01602   -0.02339
 72 N     0.00000   -0.09175   -0.19643
 73 N    -0.00000    0.06004    0.09294
 74 O    -0.00000    0.03854   -0.05145

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    1.848438   26.968267    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.407579   27.918056    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.098441   24.646318    ( 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  03:17:19  -2.46   +inf  -637.479809    3      1      
iter:   2  03:20:43  -3.12  -3.21  -637.552538    3      1      
iter:   3  03:24:07  -3.53  -2.68  -637.475267    3      1      
iter:   4  03:27:33  -3.89  -3.17  -637.475509    3      1      
iter:   5  03:30:57  -3.83  -3.73  -637.474848    3      1      
iter:   6  03:34:21  -4.10  -3.67  -637.474061    3      1      
iter:   7  03:37:44  -4.73  -3.87  -637.474032    2      1      
iter:   8  03:41:08  -4.78  -4.14  -637.473219    3      1      
iter:   9  03:44:34  -5.11  -4.00  -637.474236    3      1      
iter:  10  03:48:03  -5.43  -3.99  -637.473732    3      1      
iter:  11  03:51:26  -5.79  -4.19  -637.473149    2      1      
iter:  12  03:54:48  -5.93  -3.95  -637.473739    3      1      
iter:  13  03:58:12  -6.34  -4.29  -637.473580    2      1      
iter:  14  04:01:36  -6.61  -4.65  -637.473476    2      1      
iter:  15  04:04:55  -6.80  -4.80  -637.473422    2      1      
iter:  16  04:08:10  -6.93  -4.80  -637.473523    2      1      
iter:  17  04:11:25  -7.43  -4.82  -637.473412    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239715, -42.738703, -0.319958) |e|*Ang

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

Kinetic:       +212.875347
Potential:     -424.917590
External:        +0.000000
XC:            -437.699521
Entropy (-ST):   -1.244901
Local:          +12.890801
--------------------------
Free energy:   -638.095863
Extrapolated:  -637.473412

Fermi level: -5.16500

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03631    0.04808
  0   319     -4.98264    0.03089
  0   320     -4.97520    0.02896
  0   321     -4.95417    0.02407

  1   318     -5.28181    0.33902
  1   319     -5.26155    0.32188
  1   320     -5.24172    0.30351
  1   321     -5.18214    0.24121



Forces in eV/Ang:
  0 O    -0.00000    0.00705    0.78057
  1 Mo    0.00000   -0.02403   -3.07058
  2 Mo    0.00000   -0.00342    2.34909
  3 O     2.47353    0.00106   -0.42402
  4 O    -2.47353    0.00106   -0.42402
  5 O     0.00000   -0.01749    2.34383
  6 O    -0.00000    0.00138   -3.01883
  7 Mo    0.00000   -0.18153   -0.17221
  8 Mo   -0.00000    0.05501   -0.15857
  9 O     2.62266    0.01826   -0.24590
 10 O    -2.62266    0.01826   -0.24590
 11 O     0.00000   -0.03300    2.20314
 12 O     0.00000    0.00638    0.02394
 13 Mo    0.00000   -0.15364   -0.03160
 14 Mo    0.00000   -0.00234   -0.02269
 15 O    -0.00298    0.01199    0.01452
 16 O     0.00298    0.01199    0.01452
 17 O     0.00000   -0.09831    0.59345
 18 O    -0.00000    0.00209   -0.03030
 19 Mo   -0.00000    0.02692    0.04900
 20 Mo   -0.00000    0.09472   -1.50777
 21 O    -0.11853    0.15323    0.24315
 22 O     0.11853    0.15323    0.24315
 23 O    -0.00000    0.02510   -0.06668
 24 O     0.00000   -0.00310    0.77180
 25 Mo    0.00000   -0.00132   -3.10590
 26 Mo    0.00000   -0.00197    2.35905
 27 O     2.47742   -0.00051   -0.42514
 28 O    -2.47742   -0.00051   -0.42514
 29 O    -0.00000    0.00630    2.32525
 30 O     0.00000   -0.01764   -2.99736
 31 Mo   -0.00000    0.25910   -0.09195
 32 Mo    0.00000   -0.01423    0.02451
 33 O     2.61375   -0.03253   -0.26504
 34 O    -2.61375   -0.03253   -0.26504
 35 O    -0.00000    0.03293    2.21838
 36 O     0.00000   -0.02980    0.04680
 37 Mo   -0.00000    0.17349   -0.07422
 38 Mo    0.00000    0.00665   -0.02593
 39 O     0.00077   -0.00872    0.01157
 40 O    -0.00077   -0.00872    0.01157
 41 O     0.00000   -0.04528    0.00231
 42 O     0.00000   -0.01301    0.01703
 43 Mo    0.00000   -0.02225    0.09277
 44 Mo    0.00000   -0.04626    0.11417
 45 O    -0.16864   -0.20227    0.09740
 46 O     0.16864   -0.20227    0.09740
 47 O     0.00000   -0.00504   -0.01251
 48 O     0.00000   -0.00194    0.76533
 49 Mo   -0.00000    0.01663   -3.08922
 50 Mo   -0.00000    0.00418    2.34110
 51 O     2.47208    0.00021   -0.42672
 52 O    -2.47208    0.00021   -0.42672
 53 O    -0.00000    0.01824    2.33831
 54 O    -0.00000    0.00635   -2.99366
 55 Mo    0.00000   -0.02927    0.13100
 56 Mo    0.00000   -0.01473   -0.04134
 57 O     2.60231    0.02494   -0.27601
 58 O    -2.60231    0.02494   -0.27601
 59 O     0.00000   -0.07535    2.42822
 60 O    -0.00000    0.01616    0.03950
 61 Mo   -0.00000    0.01205   -0.03479
 62 Mo    0.00000    0.00175   -0.02319
 63 O    -0.00199    0.00224    0.00211
 64 O     0.00199    0.00224    0.00211
 65 O    -0.00000    0.05090   -0.08012
 66 O    -0.00000    0.01684    0.02244
 67 Mo   -0.00000    0.01199    0.02150
 68 Mo   -0.00000    0.09516    0.12244
 69 O    -0.02937   -0.01858    0.03862
 70 O     0.02937   -0.01858    0.03862
 71 O     0.00000   -0.01635   -0.01905
 72 N     0.00000   -0.27346   -0.35229
 73 N    -0.00000    0.13479    0.34408
 74 O    -0.00000    0.04160   -0.00217

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    1.850502   26.973535    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.403341   27.929003    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.098409   24.646231    ( 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  04:28:06  -3.36   +inf  -637.526228    3      1      
iter:   2  04:31:28  -3.04  -2.80  -638.426977    3      1      
iter:   3  04:34:51  -3.40  -2.10  -637.478472    3      1      
iter:   4  04:38:14  -3.94  -3.40  -637.475474    3      1      
iter:   5  04:41:36  -4.51  -3.86  -637.474611    3      1      
iter:   6  04:44:59  -4.68  -4.13  -637.474213    3      1      
iter:   7  04:48:19  -4.91  -4.30  -637.474167    3      1      
iter:   8  04:51:38  -5.25  -4.35  -637.474224    3      1      
iter:   9  04:54:59  -5.62  -4.52  -637.474205    3      1      
iter:  10  04:58:21  -5.71  -4.66  -637.474524    3      1      
iter:  11  05:01:42  -6.19  -4.25  -637.473966    2      1      
iter:  12  05:05:04  -6.56  -4.48  -637.474143    2      1      
iter:  13  05:08:27  -6.60  -4.47  -637.474157    2      1      
iter:  14  05:11:46  -6.81  -4.79  -637.474137    2      1      
iter:  15  05:14:49  -7.01  -4.92  -637.474170    2      1      
iter:  16  05:17:45  -7.27  -5.04  -637.474136    2      1      
iter:  17  05:20:22  -7.45  -5.00  -637.474236    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239677, -42.739617, -0.317773) |e|*Ang

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

Kinetic:       +212.637786
Potential:     -424.735579
External:        +0.000000
XC:            -437.644939
Entropy (-ST):   -1.244570
Local:          +12.890781
--------------------------
Free energy:   -638.096521
Extrapolated:  -637.474236

Fermi level: -5.16334

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03400    0.04784
  0   319     -4.98091    0.03087
  0   320     -4.97375    0.02902
  0   321     -4.95258    0.02408

  1   318     -5.28037    0.33920
  1   319     -5.25968    0.32169
  1   320     -5.24054    0.30398
  1   321     -5.17999    0.24068



Forces in eV/Ang:
  0 O    -0.00000    0.00706    0.78201
  1 Mo    0.00000   -0.02403   -3.07096
  2 Mo    0.00000   -0.00340    2.34901
  3 O     2.47216    0.00106   -0.42397
  4 O    -2.47216    0.00106   -0.42397
  5 O     0.00000   -0.01747    2.34258
  6 O    -0.00000    0.00140   -3.02080
  7 Mo    0.00000   -0.18154   -0.17359
  8 Mo   -0.00000    0.05499   -0.15939
  9 O     2.62278    0.01827   -0.24634
 10 O    -2.62278    0.01827   -0.24634
 11 O     0.00000   -0.03292    2.20365
 12 O     0.00000    0.00648    0.02426
 13 Mo    0.00000   -0.15379   -0.03158
 14 Mo    0.00000   -0.00230   -0.02219
 15 O    -0.00246    0.01203    0.01505
 16 O     0.00246    0.01203    0.01505
 17 O     0.00000   -0.09850    0.59452
 18 O     0.00000    0.00197   -0.02965
 19 Mo   -0.00000    0.02640    0.04687
 20 Mo   -0.00000    0.09527   -1.51056
 21 O    -0.11814    0.15342    0.24106
 22 O     0.11814    0.15342    0.24106
 23 O    -0.00000    0.02490   -0.06801
 24 O     0.00000   -0.00311    0.77323
 25 Mo    0.00000   -0.00135   -3.10632
 26 Mo    0.00000   -0.00198    2.35899
 27 O     2.47604   -0.00051   -0.42509
 28 O    -2.47604   -0.00051   -0.42509
 29 O    -0.00000    0.00630    2.32400
 30 O     0.00000   -0.01751   -2.99936
 31 Mo   -0.00000    0.25909   -0.09333
 32 Mo    0.00000   -0.01422    0.02355
 33 O     2.61391   -0.03253   -0.26546
 34 O    -2.61391   -0.03253   -0.26546
 35 O    -0.00000    0.03296    2.21889
 36 O     0.00000   -0.02982    0.04709
 37 Mo   -0.00000    0.17351   -0.07431
 38 Mo    0.00000    0.00678   -0.02612
 39 O     0.00128   -0.00862    0.01227
 40 O    -0.00128   -0.00862    0.01227
 41 O     0.00000   -0.04529    0.00309
 42 O     0.00000   -0.01285    0.01802
 43 Mo    0.00000   -0.02189    0.09124
 44 Mo    0.00000   -0.04657    0.10859
 45 O    -0.16880   -0.20250    0.09534
 46 O     0.16880   -0.20250    0.09534
 47 O     0.00000   -0.00507   -0.01476
 48 O     0.00000   -0.00195    0.76678
 49 Mo   -0.00000    0.01665   -3.08960
 50 Mo   -0.00000    0.00417    2.34107
 51 O     2.47070    0.00021   -0.42668
 52 O    -2.47070    0.00021   -0.42668
 53 O    -0.00000    0.01823    2.33705
 54 O    -0.00000    0.00621   -2.99563
 55 Mo    0.00000   -0.02926    0.12962
 56 Mo    0.00000   -0.01472   -0.04205
 57 O     2.60244    0.02493   -0.27645
 58 O    -2.60244    0.02493   -0.27645
 59 O     0.00000   -0.07540    2.42851
 60 O    -0.00000    0.01607    0.03991
 61 Mo   -0.00000    0.01219   -0.03496
 62 Mo    0.00000    0.00146   -0.02307
 63 O    -0.00124    0.00208    0.00299
 64 O     0.00124    0.00208    0.00299
 65 O    -0.00000    0.05115   -0.07944
 66 O    -0.00000    0.01674    0.02344
 67 Mo   -0.00000    0.01204    0.01936
 68 Mo   -0.00000    0.09484    0.12027
 69 O    -0.02923   -0.01871    0.03685
 70 O     0.02923   -0.01871    0.03685
 71 O     0.00000   -0.01609   -0.02117
 72 N     0.00000   -0.13921   -0.08663
 73 N    -0.00000    0.03101    0.13495
 74 O    -0.00000    0.04154    0.00484

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    1.851496   26.977305    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.401507   27.935699    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.099030   24.646203    ( 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  05:31:15  -3.80   +inf  -637.474674    3      1      
iter:   2  05:34:42  -3.96  -3.21  -637.568024    3      1      
iter:   3  05:38:07  -4.17  -2.67  -637.477244    3      1      
iter:   4  05:41:31  -4.82  -3.30  -637.474841    3      1      
iter:   5  05:44:51  -5.08  -4.22  -637.474096    3      1      
iter:   6  05:48:08  -5.30  -4.16  -637.474497    3      1      
iter:   7  05:51:26  -5.82  -4.49  -637.474303    2      1      
iter:   8  05:54:43  -6.00  -4.50  -637.474433    3      1      
iter:   9  05:58:05  -6.17  -4.86  -637.474650    2      1      
iter:  10  06:01:26  -6.71  -4.40  -637.474224    2      1      
iter:  11  06:04:44  -6.76  -4.39  -637.474437    3      1      
iter:  12  06:07:57  -6.75  -5.02  -637.474427    2      1      
iter:  13  06:11:01  -7.15  -4.85  -637.474459    2      1      
iter:  14  06:13:42  -7.37  -5.00  -637.474427    2      1      
iter:  15  06:16:20  -7.82  -5.25  -637.474412    2      1      

Converged after 15 iterations.

Dipole moment: (-59.239704, -42.739774, -0.317942) |e|*Ang

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

Kinetic:       +212.435564
Potential:     -424.571751
External:        +0.000000
XC:            -437.606082
Entropy (-ST):   -1.244766
Local:          +12.890239
--------------------------
Free energy:   -638.096795
Extrapolated:  -637.474412

Fermi level: -5.16331

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03431    0.04797
  0   319     -4.98092    0.03088
  0   320     -4.97357    0.02898
  0   321     -4.95253    0.02408

  1   318     -5.28021    0.33910
  1   319     -5.25974    0.32177
  1   320     -5.24025    0.30373
  1   321     -5.18024    0.24099



Forces in eV/Ang:
  0 O    -0.00000    0.00706    0.78138
  1 Mo    0.00000   -0.02403   -3.07051
  2 Mo    0.00000   -0.00341    2.34959
  3 O     2.47301    0.00104   -0.42380
  4 O    -2.47301    0.00104   -0.42380
  5 O     0.00000   -0.01747    2.34296
  6 O    -0.00000    0.00140   -3.01957
  7 Mo    0.00000   -0.18156   -0.17265
  8 Mo   -0.00000    0.05501   -0.15920
  9 O     2.62268    0.01827   -0.24619
 10 O    -2.62268    0.01827   -0.24619
 11 O     0.00000   -0.03296    2.20327
 12 O     0.00000    0.00641    0.02396
 13 Mo    0.00000   -0.15380   -0.03154
 14 Mo    0.00000   -0.00234   -0.02252
 15 O    -0.00270    0.01195    0.01489
 16 O     0.00270    0.01195    0.01489
 17 O     0.00000   -0.09838    0.59421
 18 O    -0.00000    0.00208   -0.02969
 19 Mo   -0.00000    0.02696    0.04730
 20 Mo   -0.00000    0.09523   -1.50881
 21 O    -0.11830    0.15337    0.24153
 22 O     0.11830    0.15337    0.24153
 23 O    -0.00000    0.02508   -0.06734
 24 O     0.00000   -0.00310    0.77262
 25 Mo    0.00000   -0.00131   -3.10581
 26 Mo    0.00000   -0.00197    2.35957
 27 O     2.47690   -0.00050   -0.42493
 28 O    -2.47690   -0.00050   -0.42493
 29 O    -0.00000    0.00630    2.32443
 30 O     0.00000   -0.01760   -2.99814
 31 Mo   -0.00000    0.25912   -0.09242
 32 Mo    0.00000   -0.01422    0.02389
 33 O     2.61378   -0.03254   -0.26532
 34 O    -2.61378   -0.03254   -0.26532
 35 O    -0.00000    0.03296    2.21863
 36 O     0.00000   -0.02981    0.04685
 37 Mo   -0.00000    0.17345   -0.07425
 38 Mo    0.00000    0.00673   -0.02618
 39 O     0.00104   -0.00862    0.01204
 40 O    -0.00104   -0.00862    0.01204
 41 O     0.00000   -0.04515    0.00285
 42 O     0.00000   -0.01294    0.01758
 43 Mo    0.00000   -0.02221    0.09174
 44 Mo    0.00000   -0.04643    0.10688
 45 O    -0.16898   -0.20235    0.09612
 46 O     0.16898   -0.20235    0.09612
 47 O     0.00000   -0.00533   -0.01361
 48 O     0.00000   -0.00195    0.76614
 49 Mo   -0.00000    0.01662   -3.08913
 50 Mo   -0.00000    0.00417    2.34162
 51 O     2.47155    0.00021   -0.42651
 52 O    -2.47155    0.00021   -0.42651
 53 O    -0.00000    0.01822    2.33741
 54 O    -0.00000    0.00630   -2.99445
 55 Mo    0.00000   -0.02926    0.13059
 56 Mo    0.00000   -0.01473   -0.04190
 57 O     2.60234    0.02493   -0.27629
 58 O    -2.60234    0.02493   -0.27629
 59 O     0.00000   -0.07538    2.42840
 60 O    -0.00000    0.01615    0.03957
 61 Mo   -0.00000    0.01210   -0.03482
 62 Mo    0.00000    0.00161   -0.02328
 63 O    -0.00168    0.00218    0.00263
 64 O     0.00168    0.00218    0.00263
 65 O    -0.00000    0.05118   -0.07950
 66 O    -0.00000    0.01681    0.02292
 67 Mo   -0.00000    0.01189    0.02008
 68 Mo   -0.00000    0.09454    0.12074
 69 O    -0.02912   -0.01838    0.03680
 70 O     0.02912   -0.01838    0.03680
 71 O     0.00000   -0.01607   -0.02000
 72 N     0.00000   -0.04661    0.07273
 73 N     0.00000   -0.02826   -0.04176
 74 O    -0.00000    0.03585    0.00852

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    1.850748   26.977991    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.403225   27.934997    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.099777   24.646291    ( 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  06:27:29  -4.70   +inf  -637.480108    3      1      
iter:   2  06:30:52  -4.22  -3.40  -637.525430    3      1      
iter:   3  06:34:15  -4.47  -2.70  -637.474671    3      1      
iter:   4  06:37:36  -5.18  -4.46  -637.474652    2      1      
iter:   5  06:40:54  -5.68  -4.64  -637.474522    2      1      
iter:   6  06:44:14  -5.97  -4.96  -637.474444    2      1      
iter:   7  06:47:33  -6.27  -4.90  -637.474521    2      1      
iter:   8  06:50:52  -6.66  -5.14  -637.474422    2      1      
iter:   9  06:53:56  -6.84  -4.82  -637.474535    2      1      
iter:  10  06:56:48  -7.19  -5.29  -637.474515    1      1      
iter:  11  06:58:58  -7.40  -5.27  -637.474530    2      1      

Converged after 11 iterations.

Dipole moment: (-59.239699, -42.739516, -0.318521) |e|*Ang

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

Kinetic:       +212.419730
Potential:     -424.558121
External:        +0.000000
XC:            -437.604275
Entropy (-ST):   -1.244697
Local:          +12.890485
--------------------------
Free energy:   -638.096878
Extrapolated:  -637.474530

Fermi level: -5.16381

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03466    0.04791
  0   319     -4.98138    0.03087
  0   320     -4.97421    0.02901
  0   321     -4.95309    0.02409

  1   318     -5.28074    0.33912
  1   319     -5.26015    0.32169
  1   320     -5.24088    0.30385
  1   321     -5.18061    0.24084



Forces in eV/Ang:
  0 O    -0.00000    0.00705    0.78171
  1 Mo    0.00000   -0.02402   -3.07110
  2 Mo    0.00000   -0.00341    2.34909
  3 O     2.47246    0.00106   -0.42443
  4 O    -2.47246    0.00106   -0.42443
  5 O     0.00000   -0.01747    2.34267
  6 O    -0.00000    0.00141   -3.02046
  7 Mo    0.00000   -0.18156   -0.17395
  8 Mo   -0.00000    0.05501   -0.15998
  9 O     2.62253    0.01827   -0.24671
 10 O    -2.62253    0.01827   -0.24671
 11 O     0.00000   -0.03295    2.20295
 12 O     0.00000    0.00652    0.02392
 13 Mo    0.00000   -0.15385   -0.03240
 14 Mo    0.00000   -0.00234   -0.02320
 15 O    -0.00252    0.01201    0.01431
 16 O     0.00252    0.01201    0.01431
 17 O     0.00000   -0.09818    0.59355
 18 O    -0.00000    0.00201   -0.02971
 19 Mo   -0.00000    0.02663    0.04722
 20 Mo   -0.00000    0.09539   -1.50876
 21 O    -0.11808    0.15341    0.24192
 22 O     0.11808    0.15341    0.24192
 23 O    -0.00000    0.02512   -0.06698
 24 O     0.00000   -0.00311    0.77294
 25 Mo    0.00000   -0.00136   -3.10646
 26 Mo    0.00000   -0.00198    2.35905
 27 O     2.47635   -0.00051   -0.42555
 28 O    -2.47635   -0.00051   -0.42555
 29 O    -0.00000    0.00629    2.32399
 30 O     0.00000   -0.01754   -2.99897
 31 Mo   -0.00000    0.25915   -0.09367
 32 Mo    0.00000   -0.01422    0.02294
 33 O     2.61362   -0.03252   -0.26584
 34 O    -2.61362   -0.03252   -0.26584
 35 O    -0.00000    0.03299    2.21830
 36 O     0.00000   -0.02981    0.04662
 37 Mo   -0.00000    0.17332   -0.07524
 38 Mo    0.00000    0.00687   -0.02715
 39 O     0.00121   -0.00862    0.01158
 40 O    -0.00121   -0.00862    0.01158
 41 O     0.00000   -0.04485    0.00283
 42 O     0.00000   -0.01283    0.01789
 43 Mo    0.00000   -0.02203    0.09185
 44 Mo    0.00000   -0.04681    0.11196
 45 O    -0.16943   -0.20207    0.09730
 46 O     0.16943   -0.20207    0.09730
 47 O     0.00000   -0.00563   -0.01357
 48 O     0.00000   -0.00194    0.76648
 49 Mo   -0.00000    0.01665   -3.08976
 50 Mo   -0.00000    0.00417    2.34112
 51 O     2.47101    0.00021   -0.42714
 52 O    -2.47101    0.00021   -0.42714
 53 O    -0.00000    0.01824    2.33713
 54 O    -0.00000    0.00623   -2.99525
 55 Mo    0.00000   -0.02929    0.12934
 56 Mo    0.00000   -0.01473   -0.04265
 57 O     2.60218    0.02493   -0.27681
 58 O    -2.60218    0.02493   -0.27681
 59 O     0.00000   -0.07541    2.42794
 60 O    -0.00000    0.01606    0.03941
 61 Mo   -0.00000    0.01206   -0.03563
 62 Mo    0.00000    0.00144   -0.02416
 63 O    -0.00141    0.00212    0.00217
 64 O     0.00141    0.00212    0.00217
 65 O    -0.00000    0.05117   -0.08021
 66 O    -0.00000    0.01680    0.02317
 67 Mo   -0.00000    0.01217    0.01969
 68 Mo   -0.00000    0.09408    0.12076
 69 O    -0.02857   -0.01823    0.03631
 70 O     0.02857   -0.01823    0.03631
 71 O     0.00000   -0.01597   -0.02000
 72 N     0.00000   -0.04684    0.07926
 73 N     0.00000   -0.03577   -0.02319
 74 O    -0.00000    0.02940    0.00334

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    1.843287   26.987774    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.420631   27.931184    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.107785   24.647039    ( 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  07:06:04  -2.71   +inf  -637.473622    3      1      
iter:   2  07:09:28  -3.37  -3.59  -637.476460    3      1      
iter:   3  07:12:50  -3.75  -3.39  -637.480461    3      1      
iter:   4  07:16:14  -4.09  -3.36  -637.474161    2      1      
iter:   5  07:19:36  -4.23  -3.69  -637.474493    3      1      
iter:   6  07:22:59  -4.38  -3.85  -637.474903    3      1      
iter:   7  07:26:21  -4.85  -4.11  -637.474748    2      1      
iter:   8  07:29:44  -5.06  -4.13  -637.475050    2      1      
iter:   9  07:33:08  -5.45  -4.35  -637.474587    2      1      
iter:  10  07:36:32  -5.71  -4.25  -637.474978    3      1      
iter:  11  07:39:54  -5.97  -4.36  -637.475032    2      1      
iter:  12  07:43:13  -6.37  -4.33  -637.474882    2      1      
iter:  13  07:46:32  -6.75  -4.73  -637.474862    2      1      
iter:  14  07:49:52  -6.74  -4.90  -637.474945    2      1      
iter:  15  07:53:11  -7.02  -4.92  -637.474761    2      1      
iter:  16  07:56:34  -7.44  -4.73  -637.474888    2      1      

Converged after 16 iterations.

Dipole moment: (-59.239678, -42.740834, -0.319041) |e|*Ang

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

Kinetic:       +212.185607
Potential:     -424.374615
External:        +0.000000
XC:            -437.555817
Entropy (-ST):   -1.244747
Local:          +12.892310
--------------------------
Free energy:   -638.097262
Extrapolated:  -637.474888

Fermi level: -5.16426

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03520    0.04794
  0   319     -4.98181    0.03086
  0   320     -4.97470    0.02902
  0   321     -4.95373    0.02413

  1   318     -5.28117    0.33910
  1   319     -5.26068    0.32176
  1   320     -5.24120    0.30373
  1   321     -5.18109    0.24088



Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.78172
  1 Mo    0.00000   -0.02397   -3.07047
  2 Mo    0.00000   -0.00343    2.34983
  3 O     2.47260    0.00105   -0.42390
  4 O    -2.47260    0.00105   -0.42390
  5 O     0.00000   -0.01748    2.34268
  6 O    -0.00000    0.00139   -3.02024
  7 Mo    0.00000   -0.18155   -0.17301
  8 Mo   -0.00000    0.05495   -0.15949
  9 O     2.62277    0.01828   -0.24625
 10 O    -2.62277    0.01828   -0.24625
 11 O     0.00000   -0.03295    2.20342
 12 O     0.00000    0.00663    0.02420
 13 Mo    0.00000   -0.15422   -0.03109
 14 Mo    0.00000   -0.00239   -0.02199
 15 O    -0.00275    0.01193    0.01494
 16 O     0.00275    0.01193    0.01494
 17 O     0.00000   -0.09658    0.59528
 18 O    -0.00000    0.00231   -0.02957
 19 Mo   -0.00000    0.02669    0.04677
 20 Mo   -0.00000    0.09224   -1.50947
 21 O    -0.11874    0.15332    0.24054
 22 O     0.11874    0.15332    0.24054
 23 O    -0.00000    0.02464   -0.06880
 24 O     0.00000   -0.00310    0.77297
 25 Mo    0.00000   -0.00135   -3.10575
 26 Mo    0.00000   -0.00198    2.35984
 27 O     2.47653   -0.00053   -0.42502
 28 O    -2.47653   -0.00053   -0.42502
 29 O    -0.00000    0.00630    2.32413
 30 O     0.00000   -0.01757   -2.99876
 31 Mo   -0.00000    0.25911   -0.09273
 32 Mo    0.00000   -0.01414    0.02363
 33 O     2.61385   -0.03252   -0.26541
 34 O    -2.61385   -0.03252   -0.26541
 35 O    -0.00000    0.03295    2.21867
 36 O     0.00000   -0.02976    0.04705
 37 Mo   -0.00000    0.17233   -0.07464
 38 Mo    0.00000    0.00674   -0.02563
 39 O     0.00097   -0.00861    0.01227
 40 O    -0.00097   -0.00861    0.01227
 41 O     0.00000   -0.04294    0.00453
 42 O     0.00000   -0.01317    0.01761
 43 Mo    0.00000   -0.02184    0.09031
 44 Mo    0.00000   -0.03341    0.14095
 45 O    -0.17241   -0.19928    0.09946
 46 O     0.17241   -0.19928    0.09946
 47 O     0.00000   -0.00546   -0.01547
 48 O     0.00000   -0.00193    0.76653
 49 Mo   -0.00000    0.01661   -3.08909
 50 Mo   -0.00000    0.00419    2.34187
 51 O     2.47117    0.00023   -0.42659
 52 O    -2.47117    0.00023   -0.42659
 53 O    -0.00000    0.01823    2.33712
 54 O    -0.00000    0.00627   -2.99507
 55 Mo    0.00000   -0.02924    0.13020
 56 Mo    0.00000   -0.01477   -0.04209
 57 O     2.60244    0.02495   -0.27637
 58 O    -2.60244    0.02495   -0.27637
 59 O     0.00000   -0.07539    2.42855
 60 O    -0.00000    0.01635    0.03977
 61 Mo   -0.00000    0.01154   -0.03381
 62 Mo    0.00000    0.00169   -0.02281
 63 O    -0.00161    0.00227    0.00269
 64 O     0.00161    0.00227    0.00269
 65 O    -0.00000    0.05224   -0.07967
 66 O    -0.00000    0.01718    0.02292
 67 Mo   -0.00000    0.01304    0.02168
 68 Mo   -0.00000    0.08816    0.11922
 69 O    -0.02587   -0.01603    0.03068
 70 O     0.02587   -0.01603    0.03068
 71 O     0.00000   -0.01726   -0.02291
 72 N    -0.00000    0.11868    0.13076
 73 N     0.00000   -0.12342   -0.09255
 74 O     0.00000   -0.02181   -0.02977

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    1.837197   26.998724    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.437343   27.928816    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.116084   24.647488    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:08:09  -2.74   +inf  -637.476977    3      1      
iter:   2  08:11:40  -3.36  -3.33  -637.519644    3      1      
iter:   3  08:15:09  -3.73  -2.72  -637.475951    3      1      
iter:   4  08:18:36  -4.07  -3.51  -637.473624    3      1      
iter:   5  08:22:05  -4.21  -3.98  -637.472978    3      1      
iter:   6  08:25:32  -4.39  -4.00  -637.473315    3      1      
iter:   7  08:28:58  -5.03  -4.16  -637.473275    2      1      
iter:   8  08:32:23  -5.16  -4.19  -637.474037    2      1      
iter:   9  08:35:48  -5.48  -4.08  -637.473442    3      1      
iter:  10  08:39:14  -5.80  -4.56  -637.473577    2      1      
iter:  11  08:42:40  -6.08  -4.52  -637.473382    2      1      
iter:  12  08:46:04  -6.41  -4.45  -637.473405    2      1      
iter:  13  08:49:31  -6.78  -4.63  -637.473481    2      1      
iter:  14  08:52:59  -7.06  -4.99  -637.473440    2      1      
iter:  15  08:56:25  -7.21  -4.94  -637.473579    2      1      
iter:  16  08:59:41  -7.35  -4.77  -637.473484    2      1      
iter:  17  09:02:46  -7.79  -5.07  -637.473493    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239707, -42.742373, -0.318784) |e|*Ang

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

Kinetic:       +211.975959
Potential:     -424.204147
External:        +0.000000
XC:            -437.515714
Entropy (-ST):   -1.244718
Local:          +12.892768
--------------------------
Free energy:   -638.095852
Extrapolated:  -637.473493

Fermi level: -5.16417

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03499    0.04790
  0   319     -4.98165    0.03085
  0   320     -4.97473    0.02905
  0   321     -4.95386    0.02418

  1   318     -5.28109    0.33911
  1   319     -5.26055    0.32172
  1   320     -5.24117    0.30379
  1   321     -5.18095    0.24082



Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.78158
  1 Mo    0.00000   -0.02393   -3.07090
  2 Mo    0.00000   -0.00340    2.34909
  3 O     2.47252    0.00106   -0.42412
  4 O    -2.47252    0.00106   -0.42412
  5 O     0.00000   -0.01747    2.34293
  6 O    -0.00000    0.00140   -3.02009
  7 Mo    0.00000   -0.18152   -0.17317
  8 Mo   -0.00000    0.05492   -0.15971
  9 O     2.62277    0.01830   -0.24618
 10 O    -2.62277    0.01830   -0.24618
 11 O     0.00000   -0.03290    2.20342
 12 O     0.00000    0.00688    0.02439
 13 Mo    0.00000   -0.15457   -0.03101
 14 Mo    0.00000   -0.00241   -0.02174
 15 O    -0.00262    0.01191    0.01504
 16 O     0.00262    0.01191    0.01504
 17 O     0.00000   -0.09489    0.59504
 18 O    -0.00000    0.00234   -0.02953
 19 Mo   -0.00000    0.02618    0.04776
 20 Mo   -0.00000    0.08959   -1.50697
 21 O    -0.11927    0.15318    0.24105
 22 O     0.11927    0.15318    0.24105
 23 O    -0.00000    0.02455   -0.06838
 24 O     0.00000   -0.00309    0.77285
 25 Mo    0.00000   -0.00137   -3.10617
 26 Mo    0.00000   -0.00199    2.35907
 27 O     2.47641   -0.00051   -0.42525
 28 O    -2.47641   -0.00051   -0.42525
 29 O    -0.00000    0.00630    2.32431
 30 O     0.00000   -0.01757   -2.99863
 31 Mo   -0.00000    0.25913   -0.09283
 32 Mo    0.00000   -0.01410    0.02341
 33 O     2.61382   -0.03252   -0.26532
 34 O    -2.61382   -0.03252   -0.26532
 35 O    -0.00000    0.03293    2.21878
 36 O     0.00000   -0.02981    0.04707
 37 Mo   -0.00000    0.17139   -0.07541
 38 Mo    0.00000    0.00683   -0.02550
 39 O     0.00105   -0.00855    0.01248
 40 O    -0.00105   -0.00855    0.01248
 41 O     0.00000   -0.04073    0.00533
 42 O     0.00000   -0.01316    0.01743
 43 Mo    0.00000   -0.02127    0.09082
 44 Mo    0.00000   -0.02235    0.15889
 45 O    -0.17598   -0.19711    0.10488
 46 O     0.17598   -0.19711    0.10488
 47 O     0.00000   -0.00630   -0.01540
 48 O     0.00000   -0.00195    0.76643
 49 Mo   -0.00000    0.01659   -3.08955
 50 Mo   -0.00000    0.00417    2.34112
 51 O     2.47107    0.00021   -0.42682
 52 O    -2.47107    0.00021   -0.42682
 53 O    -0.00000    0.01821    2.33734
 54 O    -0.00000    0.00625   -2.99493
 55 Mo    0.00000   -0.02928    0.13006
 56 Mo    0.00000   -0.01480   -0.04224
 57 O     2.60243    0.02496   -0.27630
 58 O    -2.60243    0.02496   -0.27630
 59 O     0.00000   -0.07539    2.42864
 60 O    -0.00000    0.01659    0.03977
 61 Mo   -0.00000    0.01088   -0.03313
 62 Mo    0.00000    0.00160   -0.02272
 63 O    -0.00153    0.00228    0.00284
 64 O     0.00153    0.00228    0.00284
 65 O    -0.00000    0.05307   -0.07999
 66 O    -0.00000    0.01748    0.02282
 67 Mo   -0.00000    0.01433    0.02385
 68 Mo   -0.00000    0.08277    0.12020
 69 O    -0.02233   -0.01329    0.02507
 70 O     0.02233   -0.01329    0.02507
 71 O     0.00000   -0.01797   -0.02380
 72 N    -0.00000    0.11999    0.23117
 73 N     0.00000   -0.16915   -0.21940
 74 O     0.00000   -0.04393   -0.05046

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    1.830676   27.012599    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.455090   27.927576    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.125250   24.647935    ( 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  09:10:47  -2.65   +inf  -637.471427    3      1      
iter:   2  09:14:07  -3.32  -3.44  -637.476618    3      1      
iter:   3  09:17:30  -3.70  -3.25  -637.480532    3      1      
iter:   4  09:20:52  -4.04  -3.25  -637.471628    2      1      
iter:   5  09:24:14  -4.07  -3.72  -637.471605    3      1      
iter:   6  09:27:37  -4.28  -3.89  -637.472075    3      1      
iter:   7  09:31:00  -5.06  -4.15  -637.472029    2      1      
iter:   8  09:34:22  -5.17  -4.18  -637.472561    2      1      
iter:   9  09:37:45  -5.52  -4.04  -637.471646    3      1      
iter:  10  09:41:09  -5.76  -3.98  -637.472512    3      1      
iter:  11  09:44:34  -5.99  -4.22  -637.472145    2      1      
iter:  12  09:47:57  -6.34  -4.63  -637.472178    2      1      
iter:  13  09:51:21  -6.36  -4.79  -637.472142    2      1      
iter:  14  09:54:43  -6.74  -4.92  -637.472189    2      1      
iter:  15  09:58:07  -7.10  -5.07  -637.471998    2      1      
iter:  16  10:01:25  -7.30  -4.50  -637.472170    2      1      
iter:  17  10:04:17  -7.43  -5.22  -637.472190    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239706, -42.743292, -0.320252) |e|*Ang

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

Kinetic:       +211.789460
Potential:     -424.054806
External:        +0.000000
XC:            -437.477584
Entropy (-ST):   -1.244749
Local:          +12.893115
--------------------------
Free energy:   -638.094565
Extrapolated:  -637.472190

Fermi level: -5.16548

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03626    0.04789
  0   319     -4.98290    0.03083
  0   320     -4.97619    0.02909
  0   321     -4.95543    0.02423

  1   318     -5.28235    0.33907
  1   319     -5.26179    0.32166
  1   320     -5.24247    0.30378
  1   321     -5.18226    0.24082



Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.78195
  1 Mo    0.00000   -0.02386   -3.07047
  2 Mo    0.00000   -0.00338    2.34977
  3 O     2.47268    0.00107   -0.42382
  4 O    -2.47268    0.00107   -0.42382
  5 O     0.00000   -0.01746    2.34279
  6 O    -0.00000    0.00140   -3.02003
  7 Mo    0.00000   -0.18150   -0.17345
  8 Mo   -0.00000    0.05489   -0.16001
  9 O     2.62262    0.01832   -0.24645
 10 O    -2.62262    0.01832   -0.24645
 11 O     0.00000   -0.03288    2.20286
 12 O     0.00000    0.00710    0.02406
 13 Mo    0.00000   -0.15499   -0.03128
 14 Mo    0.00000   -0.00243   -0.02219
 15 O    -0.00262    0.01187    0.01461
 16 O     0.00262    0.01187    0.01461
 17 O     0.00000   -0.09315    0.59543
 18 O    -0.00000    0.00248   -0.03004
 19 Mo   -0.00000    0.02590    0.04768
 20 Mo   -0.00000    0.08679   -1.50630
 21 O    -0.11969    0.15303    0.24021
 22 O     0.11969    0.15303    0.24021
 23 O    -0.00000    0.02403   -0.06901
 24 O     0.00000   -0.00308    0.77325
 25 Mo    0.00000   -0.00138   -3.10569
 26 Mo    0.00000   -0.00200    2.35974
 27 O     2.47656   -0.00049   -0.42496
 28 O    -2.47656   -0.00049   -0.42496
 29 O    -0.00000    0.00631    2.32419
 30 O     0.00000   -0.01758   -2.99858
 31 Mo   -0.00000    0.25915   -0.09307
 32 Mo    0.00000   -0.01403    0.02322
 33 O     2.61362   -0.03250   -0.26559
 34 O    -2.61362   -0.03250   -0.26559
 35 O    -0.00000    0.03291    2.21823
 36 O     0.00000   -0.02980    0.04682
 37 Mo   -0.00000    0.17018   -0.07653
 38 Mo    0.00000    0.00679   -0.02595
 39 O     0.00098   -0.00850    0.01218
 40 O    -0.00098   -0.00850    0.01218
 41 O     0.00000   -0.03854    0.00595
 42 O     0.00000   -0.01325    0.01702
 43 Mo    0.00000   -0.02085    0.08990
 44 Mo    0.00000   -0.00417    0.17985
 45 O    -0.17958   -0.19418    0.10814
 46 O     0.17958   -0.19418    0.10814
 47 O     0.00000   -0.00674   -0.01678
 48 O     0.00000   -0.00196    0.76685
 49 Mo   -0.00000    0.01654   -3.08913
 50 Mo   -0.00000    0.00415    2.34181
 51 O     2.47122    0.00018   -0.42653
 52 O    -2.47122    0.00018   -0.42653
 53 O    -0.00000    0.01818    2.33715
 54 O    -0.00000    0.00625   -2.99485
 55 Mo    0.00000   -0.02930    0.12977
 56 Mo    0.00000   -0.01485   -0.04245
 57 O     2.60227    0.02496   -0.27656
 58 O    -2.60227    0.02496   -0.27656
 59 O     0.00000   -0.07540    2.42826
 60 O    -0.00000    0.01684    0.03932
 61 Mo   -0.00000    0.01027   -0.03274
 62 Mo    0.00000    0.00168   -0.02321
 63 O    -0.00151    0.00233    0.00239
 64 O     0.00151    0.00233    0.00239
 65 O    -0.00000    0.05426   -0.08057
 66 O    -0.00000    0.01787    0.02241
 67 Mo   -0.00000    0.01551    0.02607
 68 Mo   -0.00000    0.07640    0.11944
 69 O    -0.01843   -0.01008    0.01856
 70 O     0.01843   -0.01008    0.01856
 71 O     0.00000   -0.01898   -0.02597
 72 N    -0.00000    0.25143    0.29773
 73 N     0.00000   -0.33069   -0.35528
 74 O     0.00000   -0.04828   -0.06864

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    1.825339   27.027739    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.472338   27.927390    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.135052   24.648239    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:15:17  -2.66   +inf  -637.468660    3      1      
iter:   2  10:18:39  -3.33  -3.52  -637.495097    3      1      
iter:   3  10:22:00  -3.72  -2.98  -637.470818    3      1      
iter:   4  10:25:23  -4.01  -3.69  -637.471812    3      1      
iter:   5  10:28:44  -4.02  -3.61  -637.470434    3      1      
iter:   6  10:32:06  -4.36  -3.73  -637.470841    2      1      
iter:   7  10:35:27  -5.13  -4.18  -637.470767    2      1      
iter:   8  10:38:50  -5.25  -4.28  -637.471269    2      1      
iter:   9  10:42:11  -5.58  -4.30  -637.470388    2      1      
iter:  10  10:45:34  -5.83  -4.05  -637.471011    3      1      
iter:  11  10:48:57  -6.26  -4.68  -637.470977    2      1      
iter:  12  10:52:20  -6.57  -4.78  -637.471165    2      1      
iter:  13  10:55:42  -6.68  -4.37  -637.470939    2      1      
iter:  14  10:59:05  -7.14  -4.91  -637.471042    2      1      
iter:  15  11:02:17  -7.48  -4.88  -637.470960    2      1      

Converged after 15 iterations.

Dipole moment: (-59.239747, -42.744566, -0.321297) |e|*Ang

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

Kinetic:       +211.644157
Potential:     -423.933802
External:        +0.000000
XC:            -437.452011
Entropy (-ST):   -1.244829
Local:          +12.893112
--------------------------
Free energy:   -638.093374
Extrapolated:  -637.470960

Fermi level: -5.16660

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03753    0.04794
  0   319     -4.98399    0.03082
  0   320     -4.97735    0.02910
  0   321     -4.95678    0.02428

  1   318     -5.28341    0.33902
  1   319     -5.26296    0.32171
  1   320     -5.24344    0.30364
  1   321     -5.18348    0.24094



Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.78145
  1 Mo    0.00000   -0.02380   -3.07091
  2 Mo    0.00000   -0.00338    2.34940
  3 O     2.47298    0.00108   -0.42382
  4 O    -2.47298    0.00108   -0.42382
  5 O     0.00000   -0.01747    2.34319
  6 O    -0.00000    0.00137   -3.01946
  7 Mo    0.00000   -0.18149   -0.17281
  8 Mo   -0.00000    0.05485   -0.15971
  9 O     2.62267    0.01833   -0.24615
 10 O    -2.62267    0.01833   -0.24615
 11 O     0.00000   -0.03287    2.20315
 12 O     0.00000    0.00733    0.02440
 13 Mo    0.00000   -0.15534   -0.03138
 14 Mo    0.00000   -0.00247   -0.02252
 15 O    -0.00269    0.01181    0.01459
 16 O     0.00269    0.01181    0.01459
 17 O     0.00000   -0.09122    0.59506
 18 O    -0.00000    0.00258   -0.03048
 19 Mo   -0.00000    0.02544    0.05020
 20 Mo   -0.00000    0.08549   -1.49881
 21 O    -0.12026    0.15302    0.24073
 22 O     0.12026    0.15302    0.24073
 23 O    -0.00000    0.02416   -0.06749
 24 O     0.00000   -0.00308    0.77278
 25 Mo    0.00000   -0.00140   -3.10609
 26 Mo    0.00000   -0.00201    2.35938
 27 O     2.47686   -0.00050   -0.42496
 28 O    -2.47686   -0.00050   -0.42496
 29 O    -0.00000    0.00632    2.32456
 30 O     0.00000   -0.01761   -2.99798
 31 Mo   -0.00000    0.25917   -0.09236
 32 Mo    0.00000   -0.01395    0.02364
 33 O     2.61363   -0.03250   -0.26528
 34 O    -2.61363   -0.03250   -0.26528
 35 O    -0.00000    0.03289    2.21856
 36 O     0.00000   -0.02979    0.04709
 37 Mo   -0.00000    0.16890   -0.07764
 38 Mo    0.00000    0.00687   -0.02602
 39 O     0.00085   -0.00845    0.01224
 40 O    -0.00085   -0.00845    0.01224
 41 O     0.00000   -0.03591    0.00655
 42 O     0.00000   -0.01327    0.01650
 43 Mo    0.00000   -0.01999    0.09276
 44 Mo    0.00000    0.00404    0.20085
 45 O    -0.18384   -0.19155    0.11526
 46 O     0.18384   -0.19155    0.11526
 47 O     0.00000   -0.00790   -0.01514
 48 O     0.00000   -0.00196    0.76638
 49 Mo   -0.00000    0.01651   -3.08958
 50 Mo   -0.00000    0.00416    2.34144
 51 O     2.47152    0.00020   -0.42653
 52 O    -2.47152    0.00020   -0.42653
 53 O    -0.00000    0.01819    2.33754
 54 O    -0.00000    0.00628   -2.99427
 55 Mo    0.00000   -0.02930    0.13043
 56 Mo    0.00000   -0.01490   -0.04205
 57 O     2.60231    0.02498   -0.27625
 58 O    -2.60231    0.02498   -0.27625
 59 O     0.00000   -0.07539    2.42869
 60 O    -0.00000    0.01710    0.03947
 61 Mo   -0.00000    0.00947   -0.03199
 62 Mo    0.00000    0.00170   -0.02344
 63 O    -0.00170    0.00242    0.00222
 64 O     0.00170    0.00242    0.00222
 65 O    -0.00000    0.05533   -0.08077
 66 O    -0.00000    0.01818    0.02216
 67 Mo   -0.00000    0.01666    0.03035
 68 Mo   -0.00000    0.07050    0.11959
 69 O    -0.01337   -0.00621    0.01125
 70 O     0.01337   -0.00621    0.01125
 71 O     0.00000   -0.01991   -0.02622
 72 N    -0.00000    0.28236    0.43698
 73 N     0.00000   -0.29237   -0.38007
 74 O     0.00000   -0.07060   -0.08633

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    1.824159   27.037848    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.478246   27.929730    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.139669   24.647789    ( 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  11:25:43  -3.31   +inf  -637.478909    3      1      
iter:   2  11:29:09  -3.74  -3.24  -637.563669    3      1      
iter:   3  11:32:35  -4.09  -2.65  -637.472000    3      1      
iter:   4  11:35:59  -4.51  -3.29  -637.472512    3      1      
iter:   5  11:39:25  -4.78  -4.06  -637.472517    3      1      
iter:   6  11:42:50  -4.88  -3.99  -637.472145    3      1      
iter:   7  11:46:14  -5.31  -4.17  -637.472223    3      1      
iter:   8  11:49:39  -5.46  -4.33  -637.471824    3      1      
iter:   9  11:53:05  -5.79  -4.41  -637.472125    2      1      
iter:  10  11:56:31  -6.36  -4.43  -637.472062    3      1      
iter:  11  11:59:55  -6.37  -4.35  -637.471754    2      1      
iter:  12  12:03:14  -6.53  -4.32  -637.471916    3      1      
iter:  13  12:06:14  -6.85  -4.80  -637.471933    2      1      
iter:  14  12:09:12  -7.23  -4.87  -637.471933    2      1      
iter:  15  12:12:09  -7.18  -5.09  -637.471931    2      1      
iter:  16  12:14:55  -7.57  -5.23  -637.471891    2      1      

Converged after 16 iterations.

Dipole moment: (-59.239755, -42.745150, -0.321082) |e|*Ang

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

Kinetic:       +212.018025
Potential:     -424.230004
External:        +0.000000
XC:            -437.528160
Entropy (-ST):   -1.244880
Local:          +12.890688
--------------------------
Free energy:   -638.094331
Extrapolated:  -637.471891

Fermi level: -5.16623

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03732    0.04800
  0   319     -4.98361    0.03082
  0   320     -4.97697    0.02910
  0   321     -4.95644    0.02429

  1   318     -5.28301    0.33900
  1   319     -5.26272    0.32183
  1   320     -5.24294    0.30351
  1   321     -5.18320    0.24103



Forces in eV/Ang:
  0 O    -0.00000    0.00702    0.78073
  1 Mo    0.00000   -0.02378   -3.07156
  2 Mo    0.00000   -0.00340    2.34833
  3 O     2.47306    0.00109   -0.42447
  4 O    -2.47306    0.00109   -0.42447
  5 O     0.00000   -0.01750    2.34340
  6 O    -0.00000    0.00137   -3.01946
  7 Mo    0.00000   -0.18145   -0.17274
  8 Mo   -0.00000    0.05484   -0.15940
  9 O     2.62289    0.01835   -0.24594
 10 O    -2.62289    0.01835   -0.24594
 11 O     0.00000   -0.03286    2.20316
 12 O     0.00000    0.00745    0.02455
 13 Mo    0.00000   -0.15547   -0.03103
 14 Mo    0.00000   -0.00250   -0.02223
 15 O    -0.00274    0.01174    0.01457
 16 O     0.00274    0.01174    0.01457
 17 O     0.00000   -0.09019    0.59451
 18 O    -0.00000    0.00271   -0.03077
 19 Mo   -0.00000    0.02535    0.05240
 20 Mo   -0.00000    0.08230   -1.49921
 21 O    -0.12082    0.15280    0.24299
 22 O     0.12082    0.15280    0.24299
 23 O    -0.00000    0.02397   -0.06667
 24 O     0.00000   -0.00307    0.77206
 25 Mo    0.00000   -0.00142   -3.10674
 26 Mo    0.00000   -0.00201    2.35828
 27 O     2.47696   -0.00052   -0.42562
 28 O    -2.47696   -0.00052   -0.42562
 29 O    -0.00000    0.00631    2.32473
 30 O     0.00000   -0.01766   -2.99800
 31 Mo   -0.00000    0.25913   -0.09224
 32 Mo    0.00000   -0.01394    0.02399
 33 O     2.61384   -0.03251   -0.26507
 34 O    -2.61384   -0.03251   -0.26507
 35 O    -0.00000    0.03286    2.21860
 36 O     0.00000   -0.02979    0.04716
 37 Mo   -0.00000    0.16871   -0.07751
 38 Mo    0.00000    0.00687   -0.02538
 39 O     0.00072   -0.00844    0.01218
 40 O    -0.00072   -0.00844    0.01218
 41 O     0.00000   -0.03475    0.00593
 42 O     0.00000   -0.01337    0.01606
 43 Mo    0.00000   -0.01995    0.09373
 44 Mo   -0.00000    0.01825    0.18088
 45 O    -0.18485   -0.19100    0.11890
 46 O     0.18485   -0.19100    0.11890
 47 O     0.00000   -0.00800   -0.01364
 48 O     0.00000   -0.00195    0.76570
 49 Mo   -0.00000    0.01651   -3.09025
 50 Mo   -0.00000    0.00417    2.34033
 51 O     2.47162    0.00020   -0.42718
 52 O    -2.47162    0.00020   -0.42718
 53 O    -0.00000    0.01821    2.33773
 54 O    -0.00000    0.00632   -2.99429
 55 Mo    0.00000   -0.02930    0.13051
 56 Mo    0.00000   -0.01489   -0.04176
 57 O     2.60254    0.02499   -0.27604
 58 O    -2.60254    0.02499   -0.27604
 59 O     0.00000   -0.07538    2.42883
 60 O    -0.00000    0.01725    0.03958
 61 Mo   -0.00000    0.00882   -0.03114
 62 Mo    0.00000    0.00173   -0.02303
 63 O    -0.00185    0.00251    0.00209
 64 O     0.00185    0.00251    0.00209
 65 O    -0.00000    0.05560   -0.08167
 66 O    -0.00000    0.01837    0.02171
 67 Mo   -0.00000    0.01763    0.03319
 68 Mo   -0.00000    0.06719    0.12273
 69 O    -0.01136   -0.00427    0.01058
 70 O     0.01136   -0.00427    0.01058
 71 O     0.00000   -0.02074   -0.02517
 72 N    -0.00000    0.05991    0.13531
 73 N     0.00000   -0.11165   -0.13802
 74 O     0.00000   -0.04236   -0.06814

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    1.825324   27.044823    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.478820   27.933471    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.141025   24.646360    ( 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  12:28:57  -3.69   +inf  -637.481237    4      1      
iter:   2  12:32:16  -4.18  -3.24  -637.480853    3      1      
iter:   3  12:35:36  -4.56  -3.16  -637.473480    3      1      
iter:   4  12:38:56  -5.06  -3.27  -637.473803    3      1      
iter:   5  12:42:16  -5.23  -3.77  -637.472942    3      1      
iter:   6  12:45:36  -5.10  -3.91  -637.472134    3      1      
iter:   7  12:48:57  -5.46  -4.18  -637.472463    3      1      
iter:   8  12:52:21  -5.62  -4.04  -637.471900    3      1      
iter:   9  12:55:43  -5.57  -4.27  -637.471664    2      1      
iter:  10  12:59:06  -6.26  -4.19  -637.471912    2      1      
iter:  11  13:02:28  -6.63  -4.46  -637.471781    3      1      
iter:  12  13:05:50  -6.51  -4.62  -637.471765    3      1      
iter:  13  13:09:09  -6.91  -4.79  -637.471768    2      1      
iter:  14  13:12:15  -6.94  -4.78  -637.471753    3      1      
iter:  15  13:15:06  -7.25  -5.03  -637.471800    2      1      
iter:  16  13:17:39  -7.53  -4.97  -637.471643    2      1      

Converged after 16 iterations.

Dipole moment: (-59.239716, -42.744977, -0.320246) |e|*Ang

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

Kinetic:       +212.684179
Potential:     -424.765319
External:        +0.000000
XC:            -437.655145
Entropy (-ST):   -1.245009
Local:          +12.887147
--------------------------
Free energy:   -638.094147
Extrapolated:  -637.471643

Fermi level: -5.16494

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03636    0.04813
  0   319     -4.98234    0.03083
  0   320     -4.97557    0.02907
  0   321     -4.95501    0.02426

  1   318     -5.28162    0.33892
  1   319     -5.26157    0.32196
  1   320     -5.24142    0.30329
  1   321     -5.18219    0.24134



Forces in eV/Ang:
  0 O    -0.00000    0.00701    0.78044
  1 Mo    0.00000   -0.02378   -3.07110
  2 Mo    0.00000   -0.00340    2.34921
  3 O     2.47385    0.00108   -0.42436
  4 O    -2.47385    0.00108   -0.42436
  5 O     0.00000   -0.01751    2.34399
  6 O    -0.00000    0.00136   -3.01872
  7 Mo    0.00000   -0.18146   -0.17198
  8 Mo   -0.00000    0.05480   -0.15865
  9 O     2.62283    0.01834   -0.24568
 10 O    -2.62283    0.01834   -0.24568
 11 O     0.00000   -0.03290    2.20323
 12 O     0.00000    0.00745    0.02461
 13 Mo    0.00000   -0.15551   -0.03082
 14 Mo    0.00000   -0.00260   -0.02179
 15 O    -0.00303    0.01176    0.01474
 16 O     0.00303    0.01176    0.01474
 17 O     0.00000   -0.08980    0.59421
 18 O    -0.00000    0.00260   -0.03082
 19 Mo   -0.00000    0.02563    0.05166
 20 Mo   -0.00000    0.08206   -1.50104
 21 O    -0.12072    0.15264    0.24359
 22 O     0.12072    0.15264    0.24359
 23 O    -0.00000    0.02400   -0.06834
 24 O     0.00000   -0.00306    0.77177
 25 Mo    0.00000   -0.00140   -3.10628
 26 Mo    0.00000   -0.00198    2.35919
 27 O     2.47776   -0.00051   -0.42551
 28 O    -2.47776   -0.00051   -0.42551
 29 O    -0.00000    0.00633    2.32527
 30 O     0.00000   -0.01768   -2.99716
 31 Mo   -0.00000    0.25915   -0.09143
 32 Mo    0.00000   -0.01391    0.02467
 33 O     2.61380   -0.03252   -0.26482
 34 O    -2.61380   -0.03252   -0.26482
 35 O    -0.00000    0.03287    2.21859
 36 O     0.00000   -0.02978    0.04713
 37 Mo   -0.00000    0.16910   -0.07705
 38 Mo    0.00000    0.00679   -0.02450
 39 O     0.00039   -0.00851    0.01221
 40 O    -0.00039   -0.00851    0.01221
 41 O     0.00000   -0.03433    0.00356
 42 O     0.00000   -0.01329    0.01580
 43 Mo    0.00000   -0.02057    0.09315
 44 Mo   -0.00000    0.02017    0.11290
 45 O    -0.18470   -0.19168    0.11995
 46 O     0.18470   -0.19168    0.11995
 47 O     0.00000   -0.00813   -0.01442
 48 O     0.00000   -0.00195    0.76541
 49 Mo   -0.00000    0.01649   -3.08980
 50 Mo   -0.00000    0.00414    2.34123
 51 O     2.47240    0.00021   -0.42706
 52 O    -2.47240    0.00021   -0.42706
 53 O    -0.00000    0.01821    2.33833
 54 O    -0.00000    0.00633   -2.99347
 55 Mo    0.00000   -0.02930    0.13121
 56 Mo    0.00000   -0.01488   -0.04106
 57 O     2.60252    0.02500   -0.27579
 58 O    -2.60252    0.02500   -0.27579
 59 O     0.00000   -0.07539    2.42883
 60 O    -0.00000    0.01732    0.03962
 61 Mo   -0.00000    0.00816   -0.03043
 62 Mo    0.00000    0.00195   -0.02242
 63 O    -0.00208    0.00261    0.00210
 64 O     0.00208    0.00261    0.00210
 65 O    -0.00000    0.05551   -0.08182
 66 O    -0.00000    0.01837    0.02168
 67 Mo   -0.00000    0.01881    0.03163
 68 Mo   -0.00000    0.06626    0.12056
 69 O    -0.00948   -0.00265    0.00945
 70 O     0.00948   -0.00265    0.00945
 71 O     0.00000   -0.02118   -0.02644
 72 N     0.00000   -0.17271   -0.20234
 73 N    -0.00000    0.15485    0.20934
 74 O     0.00000   -0.04537   -0.00279

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    1.830951   27.037854    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.466022   27.937683    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.133969   24.645469    ( 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  13:38:28  -2.93   +inf  -637.517752    3      1      
iter:   2  13:41:48  -3.03  -2.82  -638.214673    3      1      
iter:   3  13:45:09  -3.37  -2.14  -637.473571    3      1      
iter:   4  13:48:29  -4.04  -3.54  -637.471912    3      1      
iter:   5  13:51:50  -4.31  -3.86  -637.471817    3      1      
iter:   6  13:55:11  -4.55  -3.80  -637.470867    3      1      
iter:   7  13:58:32  -4.83  -4.12  -637.471291    3      1      
iter:   8  14:01:54  -5.21  -4.16  -637.470396    3      1      
iter:   9  14:05:14  -5.34  -3.93  -637.471335    2      1      
iter:  10  14:08:38  -5.62  -4.32  -637.471229    3      1      
iter:  11  14:12:02  -5.94  -4.31  -637.470907    2      1      
iter:  12  14:15:26  -6.38  -4.24  -637.471024    2      1      
iter:  13  14:18:50  -6.45  -4.70  -637.470991    2      1      
iter:  14  14:22:09  -6.79  -4.83  -637.471150    2      1      
iter:  15  14:25:23  -7.07  -4.67  -637.470956    2      1      
iter:  16  14:28:34  -7.31  -4.75  -637.471033    2      1      
iter:  17  14:31:15  -7.33  -5.10  -637.471112    2      1      
iter:  18  14:33:52  -7.56  -4.76  -637.470980    2      1      

Converged after 18 iterations.

Dipole moment: (-59.239731, -42.743973, -0.318971) |e|*Ang

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

Kinetic:       +213.064676
Potential:     -425.070420
External:        +0.000000
XC:            -437.730174
Entropy (-ST):   -1.244864
Local:          +12.887370
--------------------------
Free energy:   -638.093412
Extrapolated:  -637.470980

Fermi level: -5.16408

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03526    0.04803
  0   319     -4.98149    0.03083
  0   320     -4.97481    0.02910
  0   321     -4.95397    0.02422

  1   318     -5.28086    0.33899
  1   319     -5.26063    0.32187
  1   320     -5.24078    0.30350
  1   321     -5.18112    0.24111



Forces in eV/Ang:
  0 O    -0.00000    0.00702    0.78060
  1 Mo    0.00000   -0.02382   -3.07107
  2 Mo    0.00000   -0.00340    2.34892
  3 O     2.47333    0.00107   -0.42413
  4 O    -2.47333    0.00107   -0.42413
  5 O     0.00000   -0.01751    2.34365
  6 O    -0.00000    0.00137   -3.01952
  7 Mo    0.00000   -0.18145   -0.17231
  8 Mo   -0.00000    0.05483   -0.15856
  9 O     2.62291    0.01834   -0.24558
 10 O    -2.62291    0.01834   -0.24558
 11 O     0.00000   -0.03288    2.20358
 12 O     0.00000    0.00728    0.02483
 13 Mo    0.00000   -0.15520   -0.03058
 14 Mo    0.00000   -0.00253   -0.02159
 15 O    -0.00285    0.01182    0.01515
 16 O     0.00285    0.01182    0.01515
 17 O     0.00000   -0.09133    0.59463
 18 O    -0.00000    0.00249   -0.03015
 19 Mo   -0.00000    0.02551    0.05056
 20 Mo   -0.00000    0.08447   -1.50194
 21 O    -0.12016    0.15283    0.24263
 22 O     0.12016    0.15283    0.24263
 23 O    -0.00000    0.02436   -0.06695
 24 O     0.00000   -0.00307    0.77189
 25 Mo    0.00000   -0.00140   -3.10632
 26 Mo    0.00000   -0.00199    2.35891
 27 O     2.47724   -0.00051   -0.42527
 28 O    -2.47724   -0.00051   -0.42527
 29 O    -0.00000    0.00632    2.32489
 30 O     0.00000   -0.01763   -2.99801
 31 Mo   -0.00000    0.25910   -0.09179
 32 Mo    0.00000   -0.01395    0.02459
 33 O     2.61392   -0.03253   -0.26470
 34 O    -2.61392   -0.03253   -0.26470
 35 O    -0.00000    0.03285    2.21895
 36 O     0.00000   -0.02980    0.04731
 37 Mo   -0.00000    0.17015   -0.07627
 38 Mo    0.00000    0.00685   -0.02450
 39 O     0.00062   -0.00854    0.01251
 40 O    -0.00062   -0.00854    0.01251
 41 O     0.00000   -0.03611    0.00269
 42 O     0.00000   -0.01306    0.01679
 43 Mo    0.00000   -0.02075    0.09267
 44 Mo    0.00000    0.01081    0.07035
 45 O    -0.18179   -0.19411    0.11558
 46 O     0.18179   -0.19411    0.11558
 47 O     0.00000   -0.00803   -0.01354
 48 O     0.00000   -0.00195    0.76553
 49 Mo   -0.00000    0.01653   -3.08978
 50 Mo   -0.00000    0.00415    2.34095
 51 O     2.47188    0.00021   -0.42683
 52 O    -2.47188    0.00021   -0.42683
 53 O    -0.00000    0.01822    2.33801
 54 O    -0.00000    0.00629   -2.99431
 55 Mo    0.00000   -0.02928    0.13090
 56 Mo    0.00000   -0.01485   -0.04102
 57 O     2.60259    0.02499   -0.27569
 58 O    -2.60259    0.02499   -0.27569
 59 O     0.00000   -0.07537    2.42904
 60 O    -0.00000    0.01713    0.03994
 61 Mo   -0.00000    0.00849   -0.03081
 62 Mo    0.00000    0.00179   -0.02236
 63 O    -0.00177    0.00252    0.00264
 64 O     0.00177    0.00252    0.00264
 65 O    -0.00000    0.05471   -0.08075
 66 O    -0.00000    0.01795    0.02263
 67 Mo   -0.00000    0.01822    0.02867
 68 Mo   -0.00000    0.07158    0.12033
 69 O    -0.01168   -0.00478    0.01296
 70 O     0.01168   -0.00478    0.01296
 71 O     0.00000   -0.02025   -0.02473
 72 N     0.00000   -0.32003   -0.38597
 73 N    -0.00000    0.27860    0.46780
 74 O     0.00000   -0.03685    0.05057

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    1.836440   27.026672    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.452259   27.941906    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.125215   24.645753    ( 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  14:41:54  -2.79   +inf  -637.518330    3      1      
iter:   2  14:45:09  -2.96  -2.81  -638.309982    3      1      
iter:   3  14:48:26  -3.32  -2.12  -637.480817    3      1      
iter:   4  14:51:45  -3.73  -3.22  -637.473608    3      1      
iter:   5  14:55:03  -4.22  -3.89  -637.472836    3      1      
iter:   6  14:58:21  -4.37  -4.03  -637.472766    3      1      
iter:   7  15:01:37  -4.69  -4.12  -637.472608    3      1      
iter:   8  15:04:54  -4.96  -4.12  -637.473135    3      1      
iter:   9  15:08:11  -5.34  -4.13  -637.472420    2      1      
iter:  10  15:11:27  -5.64  -4.16  -637.472821    3      1      
iter:  11  15:14:43  -5.81  -4.28  -637.472828    2      1      
iter:  12  15:17:59  -6.25  -4.36  -637.472670    2      1      
iter:  13  15:21:16  -6.39  -4.63  -637.472713    2      1      
iter:  14  15:24:32  -6.69  -4.72  -637.472560    2      1      
iter:  15  15:27:38  -6.87  -4.56  -637.472778    2      1      
iter:  16  15:30:38  -7.22  -4.74  -637.472716    2      1      
iter:  17  15:33:24  -7.50  -4.96  -637.472683    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239700, -42.743771, -0.316953) |e|*Ang

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

Kinetic:       +212.766374
Potential:     -424.836223
External:        +0.000000
XC:            -437.669497
Entropy (-ST):   -1.244817
Local:          +12.889072
--------------------------
Free energy:   -638.095092
Extrapolated:  -637.472683

Fermi level: -5.16228

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03344    0.04803
  0   319     -4.97976    0.03085
  0   320     -4.97275    0.02903
  0   321     -4.95196    0.02417

  1   318     -5.27913    0.33906
  1   319     -5.25890    0.32194
  1   320     -5.23899    0.30351
  1   321     -5.17932    0.24111



Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.78109
  1 Mo    0.00000   -0.02388   -3.07105
  2 Mo    0.00000   -0.00341    2.34936
  3 O     2.47310    0.00107   -0.42389
  4 O    -2.47310    0.00107   -0.42389
  5 O     0.00000   -0.01752    2.34348
  6 O    -0.00000    0.00138   -3.02001
  7 Mo    0.00000   -0.18142   -0.17254
  8 Mo   -0.00000    0.05487   -0.15851
  9 O     2.62302    0.01831   -0.24591
 10 O    -2.62302    0.01831   -0.24591
 11 O     0.00000   -0.03290    2.20367
 12 O     0.00000    0.00713    0.02481
 13 Mo    0.00000   -0.15485   -0.03074
 14 Mo    0.00000   -0.00243   -0.02158
 15 O    -0.00278    0.01184    0.01540
 16 O     0.00278    0.01184    0.01540
 17 O     0.00000   -0.09303    0.59480
 18 O    -0.00000    0.00236   -0.02989
 19 Mo   -0.00000    0.02584    0.04992
 20 Mo   -0.00000    0.08783   -1.50276
 21 O    -0.11983    0.15290    0.24130
 22 O     0.11983    0.15290    0.24130
 23 O    -0.00000    0.02448   -0.06729
 24 O     0.00000   -0.00308    0.77237
 25 Mo    0.00000   -0.00138   -3.10633
 26 Mo    0.00000   -0.00198    2.35932
 27 O     2.47701   -0.00051   -0.42502
 28 O    -2.47701   -0.00051   -0.42502
 29 O    -0.00000    0.00632    2.32471
 30 O     0.00000   -0.01760   -2.99852
 31 Mo   -0.00000    0.25904   -0.09207
 32 Mo    0.00000   -0.01403    0.02447
 33 O     2.61406   -0.03252   -0.26502
 34 O    -2.61406   -0.03252   -0.26502
 35 O    -0.00000    0.03289    2.21892
 36 O     0.00000   -0.02981    0.04710
 37 Mo   -0.00000    0.17110   -0.07570
 38 Mo    0.00000    0.00695   -0.02453
 39 O     0.00077   -0.00857    0.01264
 40 O    -0.00077   -0.00857    0.01264
 41 O     0.00000   -0.03853    0.00245
 42 O     0.00000   -0.01283    0.01682
 43 Mo    0.00000   -0.02088    0.09290
 44 Mo    0.00000    0.00025    0.08321
 45 O    -0.17904   -0.19599    0.10977
 46 O     0.17904   -0.19599    0.10977
 47 O     0.00000   -0.00723   -0.01381
 48 O     0.00000   -0.00195    0.76598
 49 Mo   -0.00000    0.01657   -3.08974
 50 Mo   -0.00000    0.00416    2.34137
 51 O     2.47165    0.00021   -0.42659
 52 O    -2.47165    0.00021   -0.42659
 53 O    -0.00000    0.01823    2.33787
 54 O    -0.00000    0.00627   -2.99483
 55 Mo    0.00000   -0.02927    0.13068
 56 Mo    0.00000   -0.01480   -0.04107
 57 O     2.60269    0.02498   -0.27601
 58 O    -2.60269    0.02498   -0.27601
 59 O     0.00000   -0.07538    2.42886
 60 O    -0.00000    0.01679    0.04001
 61 Mo   -0.00000    0.00926   -0.03173
 62 Mo    0.00000    0.00156   -0.02237
 63 O    -0.00180    0.00245    0.00290
 64 O     0.00180    0.00245    0.00290
 65 O    -0.00000    0.05372   -0.08004
 66 O    -0.00000    0.01757    0.02260
 67 Mo   -0.00000    0.01639    0.02783
 68 Mo   -0.00000    0.07698    0.12014
 69 O    -0.01621   -0.00802    0.01855
 70 O     0.01621   -0.00802    0.01855
 71 O     0.00000   -0.01921   -0.02370
 72 N     0.00000   -0.10390   -0.19813
 73 N    -0.00000    0.09825    0.25471
 74 O     0.00000   -0.06046    0.04305

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    1.843199   27.013314    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.437007   27.945723    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.115063   24.646144    ( 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  15:44:37  -2.67   +inf  -637.544642    4      1      
iter:   2  15:47:52  -2.79  -2.71  -638.801554    3      1      
iter:   3  15:51:08  -3.18  -2.02  -637.492401    4      1      
iter:   4  15:54:23  -3.55  -3.02  -637.475179    3      1      
iter:   5  15:57:40  -4.06  -3.78  -637.474308    3      1      
iter:   6  16:00:57  -4.25  -3.97  -637.474138    3      1      
iter:   7  16:04:12  -4.58  -4.03  -637.473757    3      1      
iter:   8  16:07:30  -4.76  -4.00  -637.475151    3      1      
iter:   9  16:10:47  -5.13  -3.81  -637.473500    3      1      
iter:  10  16:14:03  -5.41  -4.03  -637.473889    3      1      
iter:  11  16:17:19  -5.54  -3.98  -637.473967    2      1      
iter:  12  16:20:35  -5.95  -4.36  -637.473892    2      1      
iter:  13  16:23:52  -6.16  -4.50  -637.473871    2      1      
iter:  14  16:27:10  -6.47  -4.62  -637.473613    2      1      
iter:  15  16:30:29  -6.68  -4.37  -637.474012    2      1      
iter:  16  16:33:47  -6.90  -4.53  -637.473967    2      1      
iter:  17  16:36:54  -7.07  -4.51  -637.473839    2      1      
iter:  18  16:39:56  -7.26  -4.75  -637.473894    2      1      
iter:  19  16:42:33  -7.30  -5.00  -637.473874    2      1      
iter:  20  16:45:07  -7.53  -5.11  -637.473961    2      1      

Converged after 20 iterations.

Dipole moment: (-59.239714, -42.742006, -0.316442) |e|*Ang

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

Kinetic:       +212.352515
Potential:     -424.505490
External:        +0.000000
XC:            -437.587998
Entropy (-ST):   -1.244556
Local:          +12.889291
--------------------------
Free energy:   -638.096239
Extrapolated:  -637.473961

Fermi level: -5.16234

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03282    0.04777
  0   319     -4.97978    0.03083
  0   320     -4.97306    0.02909
  0   321     -4.95201    0.02417

  1   318     -5.27937    0.33920
  1   319     -5.25856    0.32158
  1   320     -5.23962    0.30405
  1   321     -5.17883    0.24050



Forces in eV/Ang:
  0 O    -0.00000    0.00705    0.78181
  1 Mo    0.00000   -0.02393   -3.07156
  2 Mo    0.00000   -0.00340    2.34790
  3 O     2.47180    0.00107   -0.42447
  4 O    -2.47180    0.00107   -0.42447
  5 O     0.00000   -0.01746    2.34259
  6 O    -0.00000    0.00139   -3.02047
  7 Mo    0.00000   -0.18151   -0.17370
  8 Mo   -0.00000    0.05494   -0.16023
  9 O     2.62266    0.01831   -0.24654
 10 O    -2.62266    0.01831   -0.24654
 11 O     0.00000   -0.03288    2.20340
 12 O     0.00000    0.00675    0.02443
 13 Mo    0.00000   -0.15452   -0.03140
 14 Mo    0.00000   -0.00235   -0.02204
 15 O    -0.00245    0.01197    0.01499
 16 O     0.00245    0.01197    0.01499
 17 O     0.00000   -0.09522    0.59408
 18 O    -0.00000    0.00231   -0.02959
 19 Mo   -0.00000    0.02611    0.04744
 20 Mo   -0.00000    0.09042   -1.50679
 21 O    -0.11889    0.15323    0.24155
 22 O     0.11889    0.15323    0.24155
 23 O    -0.00000    0.02468   -0.06744
 24 O     0.00000   -0.00309    0.77307
 25 Mo    0.00000   -0.00136   -3.10683
 26 Mo    0.00000   -0.00200    2.35785
 27 O     2.47569   -0.00050   -0.42560
 28 O    -2.47569   -0.00050   -0.42560
 29 O    -0.00000    0.00630    2.32397
 30 O     0.00000   -0.01750   -2.99905
 31 Mo   -0.00000    0.25911   -0.09339
 32 Mo    0.00000   -0.01410    0.02284
 33 O     2.61370   -0.03251   -0.26567
 34 O    -2.61370   -0.03251   -0.26567
 35 O    -0.00000    0.03297    2.21880
 36 O     0.00000   -0.02978    0.04713
 37 Mo   -0.00000    0.17194   -0.07556
 38 Mo    0.00000    0.00689   -0.02605
 39 O     0.00120   -0.00851    0.01247
 40 O    -0.00120   -0.00851    0.01247
 41 O     0.00000   -0.04111    0.00335
 42 O     0.00000   -0.01302    0.01771
 43 Mo    0.00000   -0.02126    0.09090
 44 Mo    0.00000   -0.01660    0.09916
 45 O    -0.17495   -0.19830    0.10440
 46 O     0.17495   -0.19830    0.10440
 47 O     0.00000   -0.00735   -0.01428
 48 O     0.00000   -0.00195    0.76666
 49 Mo   -0.00000    0.01659   -3.09020
 50 Mo   -0.00000    0.00417    2.33994
 51 O     2.47035    0.00020   -0.42718
 52 O    -2.47035    0.00020   -0.42718
 53 O    -0.00000    0.01820    2.33699
 54 O    -0.00000    0.00619   -2.99532
 55 Mo    0.00000   -0.02928    0.12957
 56 Mo    0.00000   -0.01480   -0.04270
 57 O     2.60229    0.02495   -0.27664
 58 O    -2.60229    0.02495   -0.27664
 59 O     0.00000   -0.07542    2.42856
 60 O    -0.00000    0.01663    0.03976
 61 Mo   -0.00000    0.01050   -0.03351
 62 Mo    0.00000    0.00141   -0.02321
 63 O    -0.00135    0.00216    0.00291
 64 O     0.00135    0.00216    0.00291
 65 O    -0.00000    0.05285   -0.08037
 66 O    -0.00000    0.01739    0.02288
 67 Mo   -0.00000    0.01478    0.02248
 68 Mo   -0.00000    0.08398    0.12077
 69 O    -0.02162   -0.01238    0.02590
 70 O     0.02162   -0.01238    0.02590
 71 O     0.00000   -0.01717   -0.02243
 72 N    -0.00000    0.06457    0.08459
 73 N     0.00000   -0.06227   -0.07281
 74 O     0.00000   -0.06347    0.01991

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    1.843513   27.010256    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.437279   27.943982    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.112882   24.646623    ( 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  16:52:11  -4.18   +inf  -637.486856    3      1      
iter:   2  16:55:35  -3.33  -2.91  -638.014358    3      1      
iter:   3  16:58:56  -3.63  -2.28  -637.479486    3      1      
iter:   4  17:02:17  -4.35  -3.32  -637.474742    3      1      
iter:   5  17:05:38  -4.72  -3.96  -637.473822    2      1      
iter:   6  17:08:59  -5.06  -4.34  -637.473610    3      1      
iter:   7  17:12:21  -5.39  -4.40  -637.473733    3      1      
iter:   8  17:15:42  -5.74  -4.64  -637.473657    2      1      
iter:   9  17:19:00  -6.07  -4.56  -637.473928    3      1      
iter:  10  17:22:09  -6.37  -4.59  -637.473745    2      1      
iter:  11  17:25:17  -6.64  -4.79  -637.473741    2      1      
iter:  12  17:28:26  -6.95  -4.89  -637.473737    2      1      
iter:  13  17:31:35  -7.19  -4.98  -637.473736    2      1      
iter:  14  17:34:41  -7.37  -5.11  -637.473734    2      1      
iter:  15  17:37:35  -7.74  -5.17  -637.473844    2      1      

Converged after 15 iterations.

Dipole moment: (-59.239723, -42.741608, -0.317644) |e|*Ang

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

Kinetic:       +212.117396
Potential:     -424.315738
External:        +0.000000
XC:            -437.543244
Entropy (-ST):   -1.244558
Local:          +12.890022
--------------------------
Free energy:   -638.096122
Extrapolated:  -637.473844

Fermi level: -5.16354

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03407    0.04779
  0   319     -4.98100    0.03084
  0   320     -4.97423    0.02909
  0   321     -4.95319    0.02417

  1   318     -5.28056    0.33919
  1   319     -5.25976    0.32158
  1   320     -5.24081    0.30404
  1   321     -5.18008    0.24056



Forces in eV/Ang:
  0 O    -0.00000    0.00706    0.78179
  1 Mo    0.00000   -0.02396   -3.07178
  2 Mo    0.00000   -0.00340    2.34838
  3 O     2.47192    0.00105   -0.42427
  4 O    -2.47192    0.00105   -0.42427
  5 O     0.00000   -0.01745    2.34206
  6 O    -0.00000    0.00138   -3.02063
  7 Mo    0.00000   -0.18162   -0.17364
  8 Mo   -0.00000    0.05494   -0.16052
  9 O     2.62271    0.01829   -0.24662
 10 O    -2.62271    0.01829   -0.24662
 11 O     0.00000   -0.03288    2.20342
 12 O     0.00000    0.00669    0.02397
 13 Mo    0.00000   -0.15447   -0.03180
 14 Mo    0.00000   -0.00239   -0.02302
 15 O    -0.00242    0.01200    0.01466
 16 O     0.00242    0.01200    0.01466
 17 O     0.00000   -0.09573    0.59420
 18 O    -0.00000    0.00219   -0.03002
 19 Mo   -0.00000    0.02603    0.04841
 20 Mo   -0.00000    0.09121   -1.50735
 21 O    -0.11871    0.15334    0.24126
 22 O     0.11871    0.15334    0.24126
 23 O    -0.00000    0.02470   -0.06644
 24 O     0.00000   -0.00309    0.77305
 25 Mo    0.00000   -0.00133   -3.10703
 26 Mo    0.00000   -0.00198    2.35835
 27 O     2.47581   -0.00049   -0.42541
 28 O    -2.47581   -0.00049   -0.42541
 29 O    -0.00000    0.00631    2.32355
 30 O     0.00000   -0.01752   -2.99921
 31 Mo   -0.00000    0.25921   -0.09338
 32 Mo    0.00000   -0.01411    0.02276
 33 O     2.61374   -0.03250   -0.26577
 34 O    -2.61374   -0.03250   -0.26577
 35 O    -0.00000    0.03295    2.21881
 36 O     0.00000   -0.02982    0.04694
 37 Mo   -0.00000    0.17185   -0.07593
 38 Mo    0.00000    0.00675   -0.02701
 39 O     0.00125   -0.00855    0.01213
 40 O    -0.00125   -0.00855    0.01213
 41 O     0.00000   -0.04165    0.00416
 42 O     0.00000   -0.01281    0.01768
 43 Mo    0.00000   -0.02118    0.09220
 44 Mo    0.00000   -0.02235    0.12184
 45 O    -0.17452   -0.19847    0.10342
 46 O     0.17452   -0.19847    0.10342
 47 O     0.00000   -0.00661   -0.01353
 48 O     0.00000   -0.00196    0.76663
 49 Mo   -0.00000    0.01658   -3.09041
 50 Mo   -0.00000    0.00416    2.34044
 51 O     2.47045    0.00020   -0.42699
 52 O    -2.47045    0.00020   -0.42699
 53 O    -0.00000    0.01818    2.33645
 54 O    -0.00000    0.00623   -2.99547
 55 Mo    0.00000   -0.02925    0.12960
 56 Mo    0.00000   -0.01480   -0.04301
 57 O     2.60234    0.02494   -0.27674
 58 O    -2.60234    0.02494   -0.27674
 59 O     0.00000   -0.07540    2.42869
 60 O    -0.00000    0.01662    0.03939
 61 Mo   -0.00000    0.01112   -0.03421
 62 Mo    0.00000    0.00158   -0.02393
 63 O    -0.00117    0.00215    0.00268
 64 O     0.00117    0.00215    0.00268
 65 O    -0.00000    0.05275   -0.08017
 66 O    -0.00000    0.01715    0.02309
 67 Mo   -0.00000    0.01386    0.02401
 68 Mo   -0.00000    0.08510    0.12116
 69 O    -0.02290   -0.01370    0.02738
 70 O     0.02290   -0.01370    0.02738
 71 O     0.00000   -0.01749   -0.02167
 72 N    -0.00000    0.13108    0.23369
 73 N     0.00000   -0.14592   -0.21545
 74 O     0.00000   -0.04647   -0.00344

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    1.838449   27.016227    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.453117   27.937798    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.116887   24.647667    ( 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  17:46:25  -2.88   +inf  -637.479367    3      1      
iter:   2  17:49:47  -3.23  -2.96  -637.828653    3      1      
iter:   3  17:53:09  -3.53  -2.37  -637.477918    3      1      
iter:   4  17:56:31  -4.04  -3.27  -637.473569    3      1      
iter:   5  17:59:53  -4.27  -3.91  -637.471938    3      1      
iter:   6  18:03:16  -4.53  -3.80  -637.472352    3      1      
iter:   7  18:06:38  -4.88  -4.05  -637.472574    3      1      
iter:   8  18:09:58  -5.02  -4.25  -637.472545    3      1      
iter:   9  18:13:19  -5.33  -4.40  -637.472859    3      1      
iter:  10  18:16:39  -5.68  -4.41  -637.472305    2      1      
iter:  11  18:20:00  -6.08  -4.21  -637.472643    2      1      
iter:  12  18:23:20  -6.45  -4.72  -637.472732    2      1      
iter:  13  18:26:40  -6.71  -4.63  -637.472610    2      1      
iter:  14  18:30:02  -7.00  -4.57  -637.472667    2      1      
iter:  15  18:33:22  -7.07  -5.00  -637.472713    2      1      
iter:  16  18:36:44  -7.22  -5.13  -637.472622    2      1      
iter:  17  18:39:38  -7.81  -5.03  -637.472682    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239692, -42.741723, -0.319852) |e|*Ang

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

Kinetic:       +211.830928
Potential:     -424.089144
External:        +0.000000
XC:            -437.484459
Entropy (-ST):   -1.244751
Local:          +12.892368
--------------------------
Free energy:   -638.095057
Extrapolated:  -637.472682

Fermi level: -5.16502

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03588    0.04791
  0   319     -4.98251    0.03085
  0   320     -4.97559    0.02906
  0   321     -4.95475    0.02418

  1   318     -5.28193    0.33910
  1   319     -5.26141    0.32173
  1   320     -5.24197    0.30373
  1   321     -5.18183    0.24085



Forces in eV/Ang:
  0 O    -0.00000    0.00705    0.78199
  1 Mo    0.00000   -0.02392   -3.07075
  2 Mo    0.00000   -0.00341    2.34998
  3 O     2.47251    0.00107   -0.42405
  4 O    -2.47251    0.00107   -0.42405
  5 O     0.00000   -0.01747    2.34243
  6 O    -0.00000    0.00139   -3.02027
  7 Mo    0.00000   -0.18150   -0.17335
  8 Mo   -0.00000    0.05492   -0.16008
  9 O     2.62276    0.01832   -0.24641
 10 O    -2.62276    0.01832   -0.24641
 11 O     0.00000   -0.03290    2.20318
 12 O     0.00000    0.00687    0.02415
 13 Mo    0.00000   -0.15466   -0.03119
 14 Mo    0.00000   -0.00241   -0.02199
 15 O    -0.00263    0.01186    0.01490
 16 O     0.00263    0.01186    0.01490
 17 O     0.00000   -0.09487    0.59511
 18 O    -0.00000    0.00238   -0.02968
 19 Mo   -0.00000    0.02628    0.04729
 20 Mo   -0.00000    0.08947   -1.50902
 21 O    -0.11926    0.15322    0.24052
 22 O     0.11926    0.15322    0.24052
 23 O    -0.00000    0.02445   -0.06944
 24 O     0.00000   -0.00309    0.77327
 25 Mo    0.00000   -0.00136   -3.10599
 26 Mo    0.00000   -0.00200    2.35995
 27 O     2.47641   -0.00052   -0.42519
 28 O    -2.47641   -0.00052   -0.42519
 29 O    -0.00000    0.00630    2.32388
 30 O     0.00000   -0.01759   -2.99883
 31 Mo   -0.00000    0.25912   -0.09300
 32 Mo    0.00000   -0.01412    0.02320
 33 O     2.61381   -0.03253   -0.26556
 34 O    -2.61381   -0.03253   -0.26556
 35 O    -0.00000    0.03290    2.21864
 36 O     0.00000   -0.02982    0.04700
 37 Mo   -0.00000    0.17132   -0.07564
 38 Mo    0.00000    0.00680   -0.02560
 39 O     0.00098   -0.00850    0.01233
 40 O    -0.00098   -0.00850    0.01233
 41 O     0.00000   -0.04067    0.00569
 42 O     0.00000   -0.01324    0.01719
 43 Mo    0.00000   -0.02136    0.09024
 44 Mo    0.00000   -0.01770    0.16665
 45 O    -0.17636   -0.19662    0.10456
 46 O     0.17636   -0.19662    0.10456
 47 O     0.00000   -0.00627   -0.01650
 48 O     0.00000   -0.00195    0.76684
 49 Mo   -0.00000    0.01657   -3.08939
 50 Mo   -0.00000    0.00418    2.34200
 51 O     2.47108    0.00021   -0.42676
 52 O    -2.47108    0.00021   -0.42676
 53 O    -0.00000    0.01821    2.33684
 54 O    -0.00000    0.00627   -2.99512
 55 Mo    0.00000   -0.02928    0.12990
 56 Mo    0.00000   -0.01478   -0.04258
 57 O     2.60244    0.02495   -0.27651
 58 O    -2.60244    0.02495   -0.27651
 59 O     0.00000   -0.07538    2.42856
 60 O    -0.00000    0.01664    0.03959
 61 Mo   -0.00000    0.01090   -0.03331
 62 Mo    0.00000    0.00164   -0.02284
 63 O    -0.00166    0.00229    0.00266
 64 O     0.00166    0.00229    0.00266
 65 O    -0.00000    0.05329   -0.07985
 66 O    -0.00000    0.01754    0.02267
 67 Mo   -0.00000    0.01440    0.02396
 68 Mo   -0.00000    0.08210    0.11905
 69 O    -0.02211   -0.01308    0.02423
 70 O     0.02211   -0.01308    0.02423
 71 O     0.00000   -0.01815   -0.02509
 72 N    -0.00000    0.26551    0.32762
 73 N     0.00000   -0.29396   -0.32738
 74 O     0.00000   -0.05297   -0.05896

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    1.838627   27.020351    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.455339   27.939042    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.118524   24.647194    ( 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  18:51:53  -4.10   +inf  -637.474823    3      1      
iter:   2  18:55:16  -4.20  -3.40  -637.538890    3      1      
