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

User:   hao@node032.cluster
Date:   Thu May 27 16:58:24 2021
Arch:   x86_64
Pid:    7376
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: 159.53 MiB
  Calculator: 1182.99 MiB
    Density: 82.61 MiB
      Arrays: 17.70 MiB
      Localized functions: 58.17 MiB
      Mixer: 6.74 MiB
    Hamiltonian: 15.35 MiB
      Arrays: 11.57 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.78 MiB
    Wavefunctions: 1085.03 MiB
      Arrays psit_nG: 522.89 MiB
      Eigensolver: 552.61 MiB
      Projections: 1.62 MiB
      Projectors: 7.91 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.222709   25.433369    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.326244   26.534077    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.136639   24.645749    ( 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  -772.095987    3      1      
iter:   2  17:05:46  +0.14  -0.93  -731.101984    4      1      
iter:   3  17:08:55  +0.68  -0.99  -1124.478433    37     1      
iter:   4  17:12:00  +0.07  -0.74  -653.429254    3      1      
iter:   5  17:15:07  +0.06  -1.25  -661.505488    35     1      
iter:   6  17:18:13  -0.70  -1.30  -644.215482    36     1      
iter:   7  17:21:16  -1.14  -1.37  -639.502993    4      1      
iter:   8  17:24:21  -1.18  -1.42  -639.615205    33     1      
iter:   9  17:27:29  -1.23  -1.45  -642.440618    36     1      
iter:  10  17:30:32  -1.04  -1.45  -639.551528    36     1      
iter:  11  17:33:39  -1.21  -1.62  -639.136525    34     1      
iter:  12  17:36:45  -1.43  -1.70  -638.665295    4      1      
iter:  13  17:39:52  -1.64  -1.84  -638.055394    3      1      
iter:  14  17:43:00  -1.78  -1.99  -637.854451    3      1      
iter:  15  17:46:05  -1.96  -2.13  -637.672212    3      1      
iter:  16  17:49:09  -2.20  -2.29  -637.791908    3      1      
iter:  17  17:52:16  -2.40  -2.22  -637.618138    4      1      
iter:  18  17:55:24  -2.79  -2.40  -637.662593    3      1      
iter:  19  17:58:30  -2.99  -2.41  -637.643209    3      1      
iter:  20  18:01:35  -2.96  -2.40  -637.601860    3      1      
iter:  21  18:04:40  -3.45  -2.72  -637.605048    3      1      
iter:  22  18:07:47  -3.58  -2.78  -637.611831    3      1      
iter:  23  18:10:53  -3.86  -3.07  -637.611050    3      1      
iter:  24  18:14:00  -3.98  -3.16  -637.611707    3      1      
iter:  25  18:17:08  -4.13  -3.25  -637.611675    3      1      
iter:  26  18:20:17  -4.48  -3.40  -637.609859    3      1      
iter:  27  18:23:24  -4.61  -3.44  -637.612832    2      1      
iter:  28  18:26:32  -4.82  -3.45  -637.611378    3      1      
iter:  29  18:29:39  -5.07  -3.61  -637.612003    3      1      
iter:  30  18:32:46  -5.14  -3.63  -637.611083    3      1      
iter:  31  18:35:52  -5.25  -3.86  -637.611274    2      1      
iter:  32  18:38:59  -5.00  -3.87  -637.611335    3      1      
iter:  33  18:42:06  -4.97  -3.92  -637.610689    2      1      
iter:  34  18:45:13  -5.32  -4.04  -637.610922    2      1      
iter:  35  18:48:21  -5.61  -4.04  -637.610673    2      1      
iter:  36  18:51:31  -5.84  -4.10  -637.610886    2      1      
iter:  37  18:54:40  -5.76  -4.06  -637.610802    2      1      
iter:  38  18:57:50  -5.96  -4.09  -637.610851    2      1      
iter:  39  19:00:58  -6.19  -4.09  -637.610938    2      1      
iter:  40  19:04:07  -6.36  -4.10  -637.610828    2      1      
iter:  41  19:07:15  -6.69  -4.15  -637.610860    2      1      
iter:  42  19:10:21  -6.52  -4.21  -637.610519    2      1      
iter:  43  19:13:31  -6.93  -4.43  -637.610695    2      1      
iter:  44  19:16:38  -6.69  -4.50  -637.610545    2      1      
iter:  45  19:19:37  -6.98  -4.61  -637.610569    2      1      
iter:  46  19:22:34  -7.25  -4.80  -637.610590    2      1      
iter:  47  19:25:34  -7.25  -4.80  -637.610613    2      1      
iter:  48  19:28:27  -7.35  -4.97  -637.610647    2      1      
iter:  49  19:31:19  -7.71  -5.00  -637.610519    2      1      

Converged after 49 iterations.

Dipole moment: (-59.238567, -43.267509, -0.159754) |e|*Ang

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

Kinetic:       +212.250212
Potential:     -424.329932
External:        +0.000000
XC:            -437.781320
Entropy (-ST):   -1.244751
Local:          +12.872896
--------------------------
Free energy:   -638.232895
Extrapolated:  -637.610519

Fermi level: -5.01109

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.88234    0.04806
  0   319     -4.82904    0.03097
  0   320     -4.82078    0.02884
  0   321     -4.80249    0.02455

  1   318     -5.12752    0.33872
  1   319     -5.10771    0.32194
  1   320     -5.08823    0.30393
  1   321     -5.02849    0.24151



Forces in eV/Ang:
  0 O    -0.00000    0.00725    0.77328
  1 Mo    0.00000   -0.02145   -3.06209
  2 Mo    0.00000   -0.00336    2.35032
  3 O     2.47434    0.00118   -0.42459
  4 O    -2.47434    0.00118   -0.42459
  5 O     0.00000   -0.01688    2.33940
  6 O     0.00000    0.00152   -3.01570
  7 Mo    0.00000   -0.18113   -0.17291
  8 Mo   -0.00000    0.05477   -0.15204
  9 O     2.62228    0.01851   -0.24672
 10 O    -2.62228    0.01851   -0.24672
 11 O     0.00000   -0.03283    2.20411
 12 O     0.00000    0.00592    0.00991
 13 Mo    0.00000   -0.11916   -0.04435
 14 Mo    0.00000   -0.00167   -0.02629
 15 O    -0.00203    0.01177    0.01274
 16 O     0.00203    0.01177    0.01274
 17 O     0.00000   -0.05026    0.61054
 18 O     0.00000    0.00134   -0.01815
 19 Mo   -0.00000    0.02126    0.00843
 20 Mo    0.00000   -0.00202   -1.03684
 21 O    -0.12551    0.12910    0.19547
 22 O     0.12551    0.12910    0.19547
 23 O    -0.00000    0.01819   -0.00114
 24 O     0.00000   -0.00278    0.76682
 25 Mo    0.00000   -0.00564   -3.09805
 26 Mo    0.00000   -0.00200    2.36057
 27 O     2.47823   -0.00063   -0.42576
 28 O    -2.47823   -0.00063   -0.42576
 29 O    -0.00000    0.00739    2.32154
 30 O     0.00000   -0.01734   -2.99435
 31 Mo   -0.00000    0.25861   -0.09254
 32 Mo    0.00000   -0.01206    0.03970
 33 O     2.61209   -0.03314   -0.26597
 34 O    -2.61209   -0.03314   -0.26597
 35 O    -0.00000    0.03273    2.21765
 36 O     0.00000   -0.02136    0.02810
 37 Mo   -0.00000    0.12056   -0.07899
 38 Mo    0.00000    0.00668   -0.02602
 39 O     0.00095   -0.00795    0.01188
 40 O    -0.00095   -0.00795    0.01188
 41 O     0.00000   -0.02185    0.01077
 42 O     0.00000   -0.01119    0.02295
 43 Mo    0.00000   -0.00807    0.03184
 44 Mo   -0.00000    0.03919   -0.04910
 45 O    -0.16217   -0.15807    0.09852
 46 O     0.16217   -0.15807    0.09852
 47 O     0.00000   -0.02218    0.01405
 48 O     0.00000   -0.00235    0.75942
 49 Mo   -0.00000    0.01792   -3.08243
 50 Mo   -0.00000    0.00413    2.34270
 51 O     2.47279    0.00023   -0.42736
 52 O    -2.47279    0.00023   -0.42736
 53 O    -0.00000    0.01742    2.33533
 54 O    -0.00000    0.00613   -2.99085
 55 Mo    0.00000   -0.02933    0.12928
 56 Mo    0.00000   -0.01746   -0.03040
 57 O     2.60147    0.02543   -0.27753
 58 O    -2.60147    0.02543   -0.27753
 59 O     0.00000   -0.07517    2.42741
 60 O    -0.00000    0.01459    0.02804
 61 Mo   -0.00000    0.01452   -0.01472
 62 Mo    0.00000    0.00032   -0.01683
 63 O    -0.00109    0.00226    0.00270
 64 O     0.00109    0.00226    0.00270
 65 O    -0.00000    0.02889   -0.06784
 66 O    -0.00000    0.01440    0.02063
 67 Mo   -0.00000    0.00599   -0.04254
 68 Mo   -0.00000    0.06798    0.05222
 69 O    -0.00491   -0.00936    0.01782
 70 O     0.00491   -0.00936    0.01782
 71 O     0.00000    0.00719    0.02087
 72 N     0.00000   -0.04780    0.09065
 73 N     0.00000   -0.06521   -0.25996
 74 O    -0.00000    0.04601    0.08836

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.222342   25.436098    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.326047   26.531720    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.137241   24.647008    ( 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  19:53:53  -3.82   +inf  -637.637129    4      1      
iter:   2  19:57:08  -3.66  -2.96  -637.721519    3      1      
iter:   3  20:00:24  -3.87  -2.51  -637.639172    3      1      
iter:   4  20:03:40  -4.45  -2.93  -637.611614    3      1      
iter:   5  20:06:50  -5.07  -3.79  -637.611526    3      1      
iter:   6  20:10:07  -4.84  -3.92  -637.610652    3      1      
iter:   7  20:13:22  -4.95  -3.95  -637.610908    3      1      
iter:   8  20:16:38  -5.26  -3.87  -637.609561    3      1      
iter:   9  20:20:01  -5.32  -3.94  -637.610044    2      1      
iter:  10  20:23:24  -5.77  -4.28  -637.609808    2      1      
iter:  11  20:26:48  -6.48  -4.44  -637.610128    2      1      
iter:  12  20:30:13  -6.36  -4.17  -637.609681    2      1      
iter:  13  20:33:35  -6.29  -4.48  -637.609824    2      1      
iter:  14  20:37:00  -6.49  -4.69  -637.609698    2      1      
iter:  15  20:40:19  -6.76  -4.70  -637.609787    2      1      
iter:  16  20:43:18  -7.16  -4.83  -637.609764    2      1      
iter:  17  20:46:20  -7.30  -5.02  -637.609747    2      1      
iter:  18  20:49:23  -7.43  -5.07  -637.609810    2      1      

Converged after 18 iterations.

Dipole moment: (-59.238609, -43.266652, -0.161110) |e|*Ang

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

Kinetic:       +212.879680
Potential:     -424.821638
External:        +0.000000
XC:            -437.928392
Entropy (-ST):   -1.244486
Local:          +12.882783
--------------------------
Free energy:   -638.232053
Extrapolated:  -637.609810

Fermi level: -5.01310

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.88380    0.04785
  0   319     -4.83096    0.03095
  0   320     -4.82309    0.02891
  0   321     -4.80473    0.02460

  1   318     -5.12972    0.33887
  1   319     -5.10947    0.32171
  1   320     -5.09069    0.30436
  1   321     -5.02998    0.24093



Forces in eV/Ang:
  0 O    -0.00000    0.00725    0.77303
  1 Mo    0.00000   -0.02145   -3.06327
  2 Mo    0.00000   -0.00337    2.34816
  3 O     2.47370    0.00117   -0.42481
  4 O    -2.47370    0.00117   -0.42481
  5 O     0.00000   -0.01688    2.33926
  6 O     0.00000    0.00152   -3.01775
  7 Mo    0.00000   -0.18121   -0.17383
  8 Mo   -0.00000    0.05480   -0.15319
  9 O     2.62279    0.01852   -0.24717
 10 O    -2.62279    0.01852   -0.24717
 11 O     0.00000   -0.03279    2.20450
 12 O     0.00000    0.00608    0.00982
 13 Mo    0.00000   -0.11936   -0.04488
 14 Mo    0.00000   -0.00158   -0.02720
 15 O    -0.00174    0.01186    0.01239
 16 O     0.00174    0.01186    0.01239
 17 O     0.00000   -0.05037    0.61109
 18 O     0.00000    0.00146   -0.01832
 19 Mo   -0.00000    0.02086    0.00891
 20 Mo    0.00000   -0.00190   -1.04216
 21 O    -0.12591    0.12956    0.19699
 22 O     0.12591    0.12956    0.19699
 23 O    -0.00000    0.01797    0.00002
 24 O     0.00000   -0.00278    0.76656
 25 Mo    0.00000   -0.00565   -3.09923
 26 Mo    0.00000   -0.00200    2.35841
 27 O     2.47760   -0.00064   -0.42598
 28 O    -2.47760   -0.00064   -0.42598
 29 O    -0.00000    0.00740    2.32142
 30 O     0.00000   -0.01727   -2.99644
 31 Mo   -0.00000    0.25868   -0.09358
 32 Mo    0.00000   -0.01207    0.03865
 33 O     2.61261   -0.03313   -0.26644
 34 O    -2.61261   -0.03313   -0.26644
 35 O    -0.00000    0.03275    2.21817
 36 O     0.00000   -0.02143    0.02823
 37 Mo   -0.00000    0.11988   -0.08031
 38 Mo    0.00000    0.00675   -0.02793
 39 O     0.00134   -0.00782    0.01184
 40 O    -0.00134   -0.00782    0.01184
 41 O     0.00000   -0.02174    0.01372
 42 O     0.00000   -0.01104    0.02386
 43 Mo    0.00000   -0.00714    0.03246
 44 Mo   -0.00000    0.04118    0.01016
 45 O    -0.16323   -0.15726    0.10069
 46 O     0.16323   -0.15726    0.10069
 47 O     0.00000   -0.02385    0.01565
 48 O     0.00000   -0.00236    0.75918
 49 Mo   -0.00000    0.01793   -3.08362
 50 Mo   -0.00000    0.00414    2.34058
 51 O     2.47216    0.00024   -0.42758
 52 O    -2.47216    0.00024   -0.42758
 53 O    -0.00000    0.01740    2.33514
 54 O    -0.00000    0.00608   -2.99292
 55 Mo    0.00000   -0.02930    0.12837
 56 Mo    0.00000   -0.01749   -0.03138
 57 O     2.60199    0.02542   -0.27799
 58 O    -2.60199    0.02542   -0.27799
 59 O     0.00000   -0.07517    2.42790
 60 O    -0.00000    0.01458    0.02790
 61 Mo   -0.00000    0.01535   -0.01578
 62 Mo    0.00000    0.00016   -0.01811
 63 O    -0.00079    0.00200    0.00278
 64 O     0.00079    0.00200    0.00278
 65 O    -0.00000    0.02903   -0.06905
 66 O    -0.00000    0.01440    0.02062
 67 Mo   -0.00000    0.00509   -0.04253
 68 Mo   -0.00000    0.06747    0.05304
 69 O    -0.00487   -0.01041    0.01833
 70 O     0.00487   -0.01041    0.01833
 71 O    -0.00000    0.00891    0.02240
 72 N     0.00000   -0.11630   -0.64083
 73 N    -0.00000    0.00298    0.47245
 74 O    -0.00000    0.04351    0.02871

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.221920   25.434285    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.326267   26.533784    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.137480   24.647290    ( 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  21:14:06  -4.04   +inf  -637.620999    4      1      
iter:   2  21:17:26  -3.91  -3.15  -637.664388    4      1      
iter:   3  21:20:45  -4.13  -2.72  -637.634874    3      1      
iter:   4  21:24:06  -4.62  -3.01  -637.612161    3      1      
iter:   5  21:27:27  -5.06  -3.92  -637.611333    3      1      
iter:   6  21:30:47  -5.05  -3.92  -637.611206    3      1      
iter:   7  21:34:08  -5.24  -4.10  -637.610822    3      1      
iter:   8  21:37:32  -5.29  -4.01  -637.611139    3      1      
iter:   9  21:40:56  -5.79  -4.24  -637.610714    3      1      
iter:  10  21:44:21  -5.91  -4.11  -637.610788    2      1      
iter:  11  21:47:45  -6.27  -4.48  -637.610760    2      1      
iter:  12  21:51:09  -6.37  -4.56  -637.610694    2      1      
iter:  13  21:54:23  -6.74  -4.58  -637.610942    2      1      
iter:  14  21:57:31  -6.91  -4.64  -637.610823    2      1      
iter:  15  22:00:39  -6.95  -4.96  -637.610905    2      1      
iter:  16  22:03:45  -7.20  -4.94  -637.610731    2      1      
iter:  17  22:06:49  -7.42  -4.65  -637.610836    2      1      

Converged after 17 iterations.

Dipole moment: (-59.238581, -43.268598, -0.160786) |e|*Ang

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

Kinetic:       +212.244125
Potential:     -424.322392
External:        +0.000000
XC:            -437.792833
Entropy (-ST):   -1.244554
Local:          +12.882541
--------------------------
Free energy:   -638.233114
Extrapolated:  -637.610836

Fermi level: -5.01245

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.88327    0.04790
  0   319     -4.83035    0.03096
  0   320     -4.82231    0.02888
  0   321     -4.80406    0.02459

  1   318     -5.12902    0.33883
  1   319     -5.10888    0.32177
  1   320     -5.08991    0.30423
  1   321     -5.02949    0.24111



Forces in eV/Ang:
  0 O    -0.00000    0.00725    0.77384
  1 Mo    0.00000   -0.02144   -3.06185
  2 Mo    0.00000   -0.00336    2.35030
  3 O     2.47395    0.00117   -0.42410
  4 O    -2.47395    0.00117   -0.42410
  5 O     0.00000   -0.01686    2.33914
  6 O     0.00000    0.00152   -3.01761
  7 Mo    0.00000   -0.18117   -0.17395
  8 Mo   -0.00000    0.05478   -0.15322
  9 O     2.62276    0.01850   -0.24729
 10 O    -2.62276    0.01850   -0.24729
 11 O     0.00000   -0.03280    2.20420
 12 O     0.00000    0.00606    0.00957
 13 Mo    0.00000   -0.11934   -0.04436
 14 Mo    0.00000   -0.00166   -0.02648
 15 O    -0.00178    0.01181    0.01258
 16 O     0.00178    0.01181    0.01258
 17 O     0.00000   -0.05036    0.61183
 18 O     0.00000    0.00128   -0.01787
 19 Mo   -0.00000    0.02073    0.00544
 20 Mo    0.00000   -0.00230   -1.03893
 21 O    -0.12534    0.12947    0.19167
 22 O     0.12534    0.12947    0.19167
 23 O    -0.00000    0.01784   -0.00197
 24 O     0.00000   -0.00278    0.76739
 25 Mo    0.00000   -0.00566   -3.09778
 26 Mo    0.00000   -0.00200    2.36056
 27 O     2.47784   -0.00063   -0.42527
 28 O    -2.47784   -0.00063   -0.42527
 29 O    -0.00000    0.00738    2.32134
 30 O     0.00000   -0.01727   -2.99624
 31 Mo   -0.00000    0.25865   -0.09368
 32 Mo    0.00000   -0.01206    0.03852
 33 O     2.61258   -0.03312   -0.26658
 34 O    -2.61258   -0.03312   -0.26658
 35 O    -0.00000    0.03275    2.21783
 36 O     0.00000   -0.02145    0.02795
 37 Mo   -0.00000    0.11991   -0.07977
 38 Mo    0.00000    0.00675   -0.02681
 39 O     0.00129   -0.00781    0.01191
 40 O    -0.00129   -0.00781    0.01191
 41 O     0.00000   -0.02166    0.01416
 42 O     0.00000   -0.01100    0.02356
 43 Mo    0.00000   -0.00712    0.02896
 44 Mo   -0.00000    0.04097    0.01848
 45 O    -0.16327   -0.15652    0.09628
 46 O     0.16327   -0.15652    0.09628
 47 O     0.00000   -0.02307    0.01214
 48 O     0.00000   -0.00235    0.75999
 49 Mo   -0.00000    0.01793   -3.08216
 50 Mo   -0.00000    0.00413    2.34270
 51 O     2.47241    0.00023   -0.42687
 52 O    -2.47241    0.00023   -0.42687
 53 O    -0.00000    0.01741    2.33506
 54 O    -0.00000    0.00607   -2.99273
 55 Mo    0.00000   -0.02931    0.12818
 56 Mo    0.00000   -0.01748   -0.03148
 57 O     2.60195    0.02542   -0.27813
 58 O    -2.60195    0.02542   -0.27813
 59 O     0.00000   -0.07517    2.42757
 60 O    -0.00000    0.01462    0.02769
 61 Mo   -0.00000    0.01521   -0.01532
 62 Mo    0.00000    0.00023   -0.01709
 63 O    -0.00082    0.00207    0.00286
 64 O     0.00082    0.00207    0.00286
 65 O    -0.00000    0.02928   -0.06712
 66 O    -0.00000    0.01447    0.02058
 67 Mo   -0.00000    0.00505   -0.04498
 68 Mo   -0.00000    0.06738    0.04982
 69 O    -0.00529   -0.01094    0.01500
 70 O     0.00529   -0.01094    0.01500
 71 O    -0.00000    0.00837    0.01955
 72 N     0.00000   -0.06498   -0.06826
 73 N     0.00000   -0.05321   -0.11322
 74 O    -0.00000    0.04165    0.01564

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.221289   25.434814    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.326306   26.533704    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.138053   24.647576    ( 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  22:31:13  -5.38   +inf  -637.611107    3      1      
iter:   2  22:34:28  -5.38  -3.99  -637.614936    3      1      
iter:   3  22:37:44  -5.53  -3.44  -637.610122    3      1      
iter:   4  22:40:57  -6.05  -3.96  -637.610826    2      1      
iter:   5  22:44:13  -6.60  -4.71  -637.610910    2      1      
iter:   6  22:47:26  -6.55  -4.78  -637.610844    2      1      
iter:   7  22:50:36  -6.74  -4.95  -637.610922    2      1      
iter:   8  22:53:52  -7.04  -4.83  -637.610856    2      1      
iter:   9  22:57:09  -7.32  -5.21  -637.610852    2      1      
iter:  10  23:00:28  -7.81  -5.32  -637.610884    2      1      

Converged after 10 iterations.

Dipole moment: (-59.238588, -43.267978, -0.161995) |e|*Ang

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

Kinetic:       +212.293739
Potential:     -424.359781
External:        +0.000000
XC:            -437.806306
Entropy (-ST):   -1.244488
Local:          +12.883709
--------------------------
Free energy:   -638.233128
Extrapolated:  -637.610884

Fermi level: -5.01379

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.88443    0.04783
  0   319     -4.83164    0.03095
  0   320     -4.82380    0.02891
  0   321     -4.80550    0.02462

  1   318     -5.13039    0.33886
  1   319     -5.11009    0.32165
  1   320     -5.09141    0.30438
  1   321     -5.03067    0.24093



Forces in eV/Ang:
  0 O    -0.00000    0.00725    0.77361
  1 Mo    0.00000   -0.02143   -3.06250
  2 Mo    0.00000   -0.00336    2.34945
  3 O     2.47363    0.00117   -0.42441
  4 O    -2.47363    0.00117   -0.42441
  5 O     0.00000   -0.01685    2.33904
  6 O     0.00000    0.00152   -3.01770
  7 Mo    0.00000   -0.18121   -0.17403
  8 Mo   -0.00000    0.05478   -0.15340
  9 O     2.62266    0.01852   -0.24714
 10 O    -2.62266    0.01852   -0.24714
 11 O     0.00000   -0.03278    2.20450
 12 O     0.00000    0.00609    0.00991
 13 Mo    0.00000   -0.11937   -0.04464
 14 Mo    0.00000   -0.00164   -0.02692
 15 O    -0.00173    0.01183    0.01255
 16 O     0.00173    0.01183    0.01255
 17 O     0.00000   -0.05014    0.61182
 18 O     0.00000    0.00132   -0.01800
 19 Mo   -0.00000    0.02090    0.00652
 20 Mo    0.00000   -0.00236   -1.04095
 21 O    -0.12545    0.12953    0.19335
 22 O     0.12545    0.12953    0.19335
 23 O    -0.00000    0.01810   -0.00262
 24 O     0.00000   -0.00278    0.76715
 25 Mo    0.00000   -0.00566   -3.09844
 26 Mo    0.00000   -0.00200    2.35971
 27 O     2.47753   -0.00064   -0.42558
 28 O    -2.47753   -0.00064   -0.42558
 29 O    -0.00000    0.00739    2.32123
 30 O     0.00000   -0.01725   -2.99637
 31 Mo   -0.00000    0.25868   -0.09379
 32 Mo    0.00000   -0.01205    0.03842
 33 O     2.61246   -0.03313   -0.26641
 34 O    -2.61246   -0.03313   -0.26641
 35 O    -0.00000    0.03276    2.21821
 36 O     0.00000   -0.02144    0.02830
 37 Mo   -0.00000    0.11962   -0.08027
 38 Mo    0.00000    0.00674   -0.02768
 39 O     0.00135   -0.00778    0.01202
 40 O    -0.00135   -0.00778    0.01202
 41 O     0.00000   -0.02146    0.01479
 42 O     0.00000   -0.01098    0.02394
 43 Mo    0.00000   -0.00718    0.03057
 44 Mo   -0.00000    0.04119    0.03203
 45 O    -0.16371   -0.15631    0.09880
 46 O     0.16371   -0.15631    0.09880
 47 O     0.00000   -0.02348    0.01296
 48 O     0.00000   -0.00236    0.75977
 49 Mo   -0.00000    0.01793   -3.08284
 50 Mo   -0.00000    0.00414    2.34187
 51 O     2.47209    0.00024   -0.42718
 52 O    -2.47209    0.00024   -0.42718
 53 O    -0.00000    0.01739    2.33494
 54 O    -0.00000    0.00607   -2.99286
 55 Mo    0.00000   -0.02930    0.12812
 56 Mo    0.00000   -0.01750   -0.03160
 57 O     2.60184    0.02542   -0.27796
 58 O    -2.60184    0.02542   -0.27796
 59 O     0.00000   -0.07517    2.42792
 60 O    -0.00000    0.01463    0.02801
 61 Mo   -0.00000    0.01544   -0.01564
 62 Mo    0.00000    0.00021   -0.01774
 63 O    -0.00073    0.00200    0.00299
 64 O     0.00073    0.00200    0.00299
 65 O    -0.00000    0.02924   -0.06791
 66 O    -0.00000    0.01443    0.02081
 67 Mo   -0.00000    0.00495   -0.04409
 68 Mo   -0.00000    0.06658    0.05015
 69 O    -0.00502   -0.01093    0.01610
 70 O     0.00502   -0.01093    0.01610
 71 O    -0.00000    0.00828    0.01970
 72 N     0.00000   -0.07308   -0.14395
 73 N     0.00000   -0.04410   -0.03417
 74 O    -0.00000    0.04597    0.00175

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.218432   25.435871    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.326612   26.534619    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.140597   24.648583    ( 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  23:20:20  -4.30   +inf  -637.613503    2      1      
iter:   2  23:23:46  -3.76  -3.16  -637.817761    3      1      
iter:   3  23:27:09  -4.09  -2.49  -637.611372    3      1      
iter:   4  23:30:29  -4.83  -4.04  -637.610856    3      1      
iter:   5  23:33:49  -5.14  -4.33  -637.610632    3      1      
iter:   6  23:37:15  -5.53  -4.23  -637.610874    2      1      
iter:   7  23:40:43  -5.89  -4.75  -637.610837    2      1      
iter:   8  23:44:12  -6.17  -4.70  -637.610948    2      1      
iter:   9  23:47:40  -6.34  -4.94  -637.610895    2      1      
iter:  10  23:51:05  -6.63  -4.97  -637.610913    2      1      
iter:  11  23:54:15  -7.04  -4.87  -637.610960    2      1      
iter:  12  23:57:16  -7.19  -4.89  -637.610870    2      1      
iter:  13  00:00:06  -7.44  -5.14  -637.610906    2      1      

Converged after 13 iterations.

Dipole moment: (-59.238647, -43.272241, -0.162591) |e|*Ang

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

Kinetic:       +212.099123
Potential:     -424.197693
External:        +0.000000
XC:            -437.774838
Entropy (-ST):   -1.244577
Local:          +12.884791
--------------------------
Free energy:   -638.233195
Extrapolated:  -637.610906

Fermi level: -5.01450

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.88533    0.04790
  0   319     -4.83237    0.03095
  0   320     -4.82437    0.02888
  0   321     -4.80626    0.02463

  1   318     -5.13108    0.33884
  1   319     -5.11095    0.32178
  1   320     -5.09193    0.30421
  1   321     -5.03152    0.24109



Forces in eV/Ang:
  0 O    -0.00000    0.00725    0.77306
  1 Mo    0.00000   -0.02144   -3.06291
  2 Mo    0.00000   -0.00336    2.34898
  3 O     2.47404    0.00117   -0.42443
  4 O    -2.47404    0.00117   -0.42443
  5 O     0.00000   -0.01686    2.33919
  6 O     0.00000    0.00152   -3.01726
  7 Mo    0.00000   -0.18118   -0.17343
  8 Mo   -0.00000    0.05478   -0.15321
  9 O     2.62287    0.01851   -0.24700
 10 O    -2.62287    0.01851   -0.24700
 11 O     0.00000   -0.03279    2.20469
 12 O     0.00000    0.00610    0.00998
 13 Mo    0.00000   -0.11951   -0.04432
 14 Mo    0.00000   -0.00164   -0.02661
 15 O    -0.00188    0.01177    0.01259
 16 O     0.00188    0.01177    0.01259
 17 O     0.00000   -0.04922    0.61122
 18 O     0.00000    0.00145   -0.01813
 19 Mo   -0.00000    0.02109    0.00928
 20 Mo    0.00000   -0.00341   -1.03619
 21 O    -0.12617    0.12946    0.19444
 22 O     0.12617    0.12946    0.19444
 23 O    -0.00000    0.01801   -0.00112
 24 O     0.00000   -0.00276    0.76662
 25 Mo    0.00000   -0.00565   -3.09882
 26 Mo    0.00000   -0.00201    2.35921
 27 O     2.47793   -0.00063   -0.42561
 28 O    -2.47793   -0.00063   -0.42561
 29 O    -0.00000    0.00740    2.32148
 30 O     0.00000   -0.01730   -2.99593
 31 Mo   -0.00000    0.25868   -0.09319
 32 Mo    0.00000   -0.01205    0.03877
 33 O     2.61265   -0.03313   -0.26631
 34 O    -2.61265   -0.03313   -0.26631
 35 O    -0.00000    0.03272    2.21843
 36 O     0.00000   -0.02147    0.02839
 37 Mo   -0.00000    0.11922   -0.08029
 38 Mo    0.00000    0.00679   -0.02705
 39 O     0.00122   -0.00777    0.01208
 40 O    -0.00122   -0.00777    0.01208
 41 O     0.00000   -0.02083    0.01630
 42 O     0.00000   -0.01097    0.02323
 43 Mo    0.00000   -0.00695    0.03310
 44 Mo   -0.00000    0.04079    0.08542
 45 O    -0.16532   -0.15521    0.10184
 46 O     0.16532   -0.15521    0.10184
 47 O     0.00000   -0.02351    0.01405
 48 O     0.00000   -0.00237    0.75923
 49 Mo   -0.00000    0.01792   -3.08323
 50 Mo   -0.00000    0.00414    2.34136
 51 O     2.47250    0.00024   -0.42721
 52 O    -2.47250    0.00024   -0.42721
 53 O    -0.00000    0.01737    2.33512
 54 O    -0.00000    0.00612   -2.99240
 55 Mo    0.00000   -0.02930    0.12876
 56 Mo    0.00000   -0.01750   -0.03140
 57 O     2.60205    0.02543   -0.27785
 58 O    -2.60205    0.02543   -0.27785
 59 O     0.00000   -0.07514    2.42830
 60 O    -0.00000    0.01477    0.02818
 61 Mo   -0.00000    0.01550   -0.01509
 62 Mo    0.00000    0.00020   -0.01735
 63 O    -0.00106    0.00208    0.00294
 64 O     0.00106    0.00208    0.00294
 65 O    -0.00000    0.02922   -0.06784
 66 O    -0.00000    0.01454    0.02037
 67 Mo   -0.00000    0.00455   -0.04058
 68 Mo   -0.00000    0.06523    0.05283
 69 O    -0.00450   -0.01039    0.01465
 70 O     0.00450   -0.01039    0.01465
 71 O    -0.00000    0.00834    0.02080
 72 N     0.00000   -0.05845   -0.13364
 73 N     0.00000   -0.04389   -0.05640
 74 O    -0.00000    0.03181   -0.04954

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.216066   25.437183    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.326902   26.535022    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.142687   24.648624    ( 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  00:13:40  -4.53   +inf  -637.610640    3      1      
iter:   2  00:16:58  -4.89  -3.83  -637.623670    3      1      
iter:   3  00:20:17  -5.16  -3.16  -637.610732    3      1      
iter:   4  00:23:34  -5.66  -4.29  -637.610892    2      1      
iter:   5  00:26:51  -6.11  -4.58  -637.610948    2      1      
iter:   6  00:30:14  -6.11  -4.60  -637.610887    2      1      
iter:   7  00:33:36  -6.21  -4.75  -637.610972    2      1      
iter:   8  00:36:59  -6.54  -4.68  -637.610856    2      1      
iter:   9  00:40:20  -7.09  -5.04  -637.610917    2      1      
iter:  10  00:43:41  -7.51  -4.99  -637.610892    2      1      

Converged after 10 iterations.

Dipole moment: (-59.238586, -43.274045, -0.163035) |e|*Ang

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

Kinetic:       +212.244567
Potential:     -424.318603
External:        +0.000000
XC:            -437.799086
Entropy (-ST):   -1.244539
Local:          +12.884500
--------------------------
Free energy:   -638.233161
Extrapolated:  -637.610892

Fermi level: -5.01473

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.88543    0.04785
  0   319     -4.83257    0.03094
  0   320     -4.82479    0.02893
  0   321     -4.80659    0.02465

  1   318     -5.13130    0.33883
  1   319     -5.11106    0.32168
  1   320     -5.09227    0.30430
  1   321     -5.03167    0.24100



Forces in eV/Ang:
  0 O    -0.00000    0.00725    0.77349
  1 Mo    0.00000   -0.02141   -3.06239
  2 Mo    0.00000   -0.00336    2.34952
  3 O     2.47389    0.00117   -0.42434
  4 O    -2.47389    0.00117   -0.42434
  5 O     0.00000   -0.01685    2.33928
  6 O     0.00000    0.00152   -3.01732
  7 Mo    0.00000   -0.18118   -0.17354
  8 Mo   -0.00000    0.05477   -0.15312
  9 O     2.62267    0.01853   -0.24686
 10 O    -2.62267    0.01853   -0.24686
 11 O     0.00000   -0.03278    2.20459
 12 O     0.00000    0.00626    0.01008
 13 Mo    0.00000   -0.11969   -0.04439
 14 Mo    0.00000   -0.00165   -0.02689
 15 O    -0.00177    0.01177    0.01263
 16 O     0.00177    0.01177    0.01263
 17 O     0.00000   -0.04866    0.61250
 18 O     0.00000    0.00133   -0.01810
 19 Mo   -0.00000    0.02095    0.00744
 20 Mo    0.00000   -0.00538   -1.04319
 21 O    -0.12631    0.12957    0.19344
 22 O     0.12631    0.12957    0.19344
 23 O    -0.00000    0.01805   -0.00295
 24 O     0.00000   -0.00277    0.76705
 25 Mo    0.00000   -0.00567   -3.09831
 26 Mo    0.00000   -0.00201    2.35977
 27 O     2.47778   -0.00063   -0.42551
 28 O    -2.47778   -0.00063   -0.42551
 29 O    -0.00000    0.00739    2.32145
 30 O     0.00000   -0.01729   -2.99600
 31 Mo   -0.00000    0.25867   -0.09326
 32 Mo    0.00000   -0.01203    0.03883
 33 O     2.61247   -0.03315   -0.26615
 34 O    -2.61247   -0.03315   -0.26615
 35 O    -0.00000    0.03274    2.21833
 36 O     0.00000   -0.02150    0.02839
 37 Mo   -0.00000    0.11902   -0.08081
 38 Mo    0.00000    0.00680   -0.02748
 39 O     0.00131   -0.00774    0.01216
 40 O    -0.00131   -0.00774    0.01216
 41 O     0.00000   -0.02031    0.01660
 42 O     0.00000   -0.01106    0.02373
 43 Mo    0.00000   -0.00698    0.03145
 44 Mo   -0.00000    0.04433    0.08382
 45 O    -0.16609   -0.15486    0.10225
 46 O     0.16609   -0.15486    0.10225
 47 O     0.00000   -0.02370    0.01228
 48 O     0.00000   -0.00237    0.75967
 49 Mo   -0.00000    0.01792   -3.08273
 50 Mo   -0.00000    0.00414    2.34194
 51 O     2.47235    0.00023   -0.42712
 52 O    -2.47235    0.00023   -0.42712
 53 O    -0.00000    0.01738    2.33516
 54 O    -0.00000    0.00609   -2.99248
 55 Mo    0.00000   -0.02930    0.12862
 56 Mo    0.00000   -0.01752   -0.03133
 57 O     2.60187    0.02544   -0.27768
 58 O    -2.60187    0.02544   -0.27768
 59 O     0.00000   -0.07517    2.42812
 60 O    -0.00000    0.01477    0.02828
 61 Mo   -0.00000    0.01549   -0.01515
 62 Mo    0.00000    0.00020   -0.01764
 63 O    -0.00082    0.00205    0.00307
 64 O     0.00082    0.00205    0.00307
 65 O    -0.00000    0.02944   -0.06778
 66 O    -0.00000    0.01467    0.02073
 67 Mo   -0.00000    0.00509   -0.04259
 68 Mo   -0.00000    0.06374    0.04828
 69 O    -0.00320   -0.00988    0.01238
 70 O     0.00320   -0.00988    0.01238
 71 O     0.00000    0.00797    0.01878
 72 N     0.00000   -0.06899   -0.22141
 73 N     0.00000   -0.04025    0.02608
 74 O    -0.00000    0.03160   -0.05244

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.205496   25.438590    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.328518   26.541170    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.151600   24.647857    ( 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  01:05:10  -3.13   +inf  -637.636551    4      1      
iter:   2  01:08:33  -3.35  -2.96  -637.859894    4      1      
iter:   3  01:11:58  -3.72  -2.38  -637.633049    3      1      
iter:   4  01:15:24  -4.08  -2.98  -637.612162    3      1      
iter:   5  01:18:47  -4.53  -3.70  -637.610267    3      1      
iter:   6  01:22:08  -4.49  -3.73  -637.609412    3      1      
iter:   7  01:25:27  -4.63  -3.92  -637.608614    3      1      
iter:   8  01:28:45  -4.80  -3.79  -637.609123    3      1      
iter:   9  01:32:01  -5.22  -3.99  -637.608401    3      1      
iter:  10  01:35:21  -5.42  -3.93  -637.608324    2      1      
iter:  11  01:38:41  -6.04  -4.22  -637.608712    2      1      
iter:  12  01:42:01  -6.11  -4.22  -637.608404    2      1      
iter:  13  01:45:18  -6.13  -4.50  -637.608509    2      1      
iter:  14  01:48:38  -6.25  -4.49  -637.608420    3      1      
iter:  15  01:51:56  -6.29  -4.68  -637.608641    2      1      
iter:  16  01:55:15  -6.67  -4.44  -637.608418    2      1      
iter:  17  01:58:13  -6.89  -4.70  -637.608380    2      1      
iter:  18  02:00:50  -7.17  -4.82  -637.608440    2      1      
iter:  19  02:03:19  -7.30  -5.08  -637.608422    2      1      
iter:  20  02:05:48  -7.38  -5.16  -637.608449    2      1      
iter:  21  02:08:19  -7.50  -5.18  -637.608380    2      1      

Converged after 21 iterations.

Dipole moment: (-59.238622, -43.288216, -0.161430) |e|*Ang

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

Kinetic:       +211.284631
Potential:     -423.547381
External:        +0.000000
XC:            -437.604423
Entropy (-ST):   -1.244702
Local:          +12.881145
--------------------------
Free energy:   -638.230731
Extrapolated:  -637.608380

Fermi level: -5.01311

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.88420    0.04800
  0   319     -4.83094    0.03094
  0   320     -4.82314    0.02892
  0   321     -4.80497    0.02465

  1   318     -5.12957    0.33875
  1   319     -5.10969    0.32191
  1   320     -5.09029    0.30396
  1   321     -5.03035    0.24134



Forces in eV/Ang:
  0 O    -0.00000    0.00724    0.77301
  1 Mo    0.00000   -0.02136   -3.06244
  2 Mo    0.00000   -0.00337    2.34954
  3 O     2.47456    0.00118   -0.42437
  4 O    -2.47456    0.00118   -0.42437
  5 O     0.00000   -0.01689    2.33978
  6 O     0.00000    0.00151   -3.01707
  7 Mo    0.00000   -0.18116   -0.17311
  8 Mo   -0.00000    0.05472   -0.15258
  9 O     2.62291    0.01850   -0.24670
 10 O    -2.62291    0.01850   -0.24670
 11 O     0.00000   -0.03279    2.20457
 12 O     0.00000    0.00656    0.01033
 13 Mo    0.00000   -0.12003   -0.04358
 14 Mo    0.00000   -0.00174   -0.02583
 15 O    -0.00198    0.01171    0.01278
 16 O     0.00198    0.01171    0.01278
 17 O     0.00000   -0.04504    0.61224
 18 O     0.00000    0.00157   -0.01793
 19 Mo   -0.00000    0.02076    0.00938
 20 Mo    0.00000   -0.01433   -1.03759
 21 O    -0.12804    0.12899    0.19346
 22 O     0.12804    0.12899    0.19346
 23 O    -0.00000    0.01717   -0.00333
 24 O     0.00000   -0.00277    0.76660
 25 Mo    0.00000   -0.00570   -3.09835
 26 Mo    0.00000   -0.00200    2.35979
 27 O     2.47847   -0.00064   -0.42555
 28 O    -2.47847   -0.00064   -0.42555
 29 O    -0.00000    0.00740    2.32186
 30 O     0.00000   -0.01734   -2.99570
 31 Mo   -0.00000    0.25867   -0.09270
 32 Mo    0.00000   -0.01196    0.03939
 33 O     2.61269   -0.03313   -0.26601
 34 O    -2.61269   -0.03313   -0.26601
 35 O    -0.00000    0.03271    2.21833
 36 O     0.00000   -0.02154    0.02824
 37 Mo   -0.00000    0.11832   -0.08067
 38 Mo    0.00000    0.00677   -0.02583
 39 O     0.00106   -0.00778    0.01226
 40 O    -0.00106   -0.00778    0.01226
 41 O     0.00000   -0.01844    0.01569
 42 O     0.00000   -0.01095    0.02289
 43 Mo    0.00000   -0.00662    0.03098
 44 Mo   -0.00000    0.05869    0.05703
 45 O    -0.16775   -0.15320    0.10505
 46 O     0.16775   -0.15320    0.10505
 47 O     0.00000   -0.02326    0.01201
 48 O     0.00000   -0.00236    0.75923
 49 Mo   -0.00000    0.01792   -3.08280
 50 Mo   -0.00000    0.00413    2.34193
 51 O     2.47303    0.00024   -0.42713
 52 O    -2.47303    0.00024   -0.42713
 53 O    -0.00000    0.01739    2.33569
 54 O    -0.00000    0.00612   -2.99219
 55 Mo    0.00000   -0.02931    0.12905
 56 Mo    0.00000   -0.01753   -0.03100
 57 O     2.60211    0.02548   -0.27754
 58 O    -2.60211    0.02548   -0.27754
 59 O     0.00000   -0.07517    2.42824
 60 O    -0.00000    0.01502    0.02848
 61 Mo   -0.00000    0.01464   -0.01361
 62 Mo    0.00000    0.00035   -0.01677
 63 O    -0.00107    0.00226    0.00292
 64 O     0.00107    0.00226    0.00292
 65 O    -0.00000    0.02940   -0.06799
 66 O    -0.00000    0.01501    0.02049
 67 Mo   -0.00000    0.00658   -0.03957
 68 Mo   -0.00000    0.05926    0.05134
 69 O     0.00121   -0.00546    0.00626
 70 O    -0.00121   -0.00546    0.00626
 71 O     0.00000    0.00668    0.01798
 72 N    -0.00000    0.09634    0.57809
 73 N     0.00000   -0.15644   -0.81104
 74 O     0.00000   -0.02708   -0.02283

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.205961   25.441765    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.327975   26.538261    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.151569   24.647261    ( 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  02:15:35  -3.69   +inf  -637.638635    4      1      
iter:   2  02:18:49  -3.63  -3.00  -637.744034    4      1      
iter:   3  02:22:04  -3.89  -2.57  -637.635290    3      1      
iter:   4  02:25:21  -4.38  -2.81  -637.613692    3      1      
iter:   5  02:28:37  -4.78  -3.70  -637.613109    3      1      
iter:   6  02:31:52  -4.57  -3.72  -637.611557    3      1      
iter:   7  02:35:07  -4.84  -3.84  -637.611735    3      1      
iter:   8  02:38:24  -4.97  -3.82  -637.610409    3      1      
iter:   9  02:41:44  -5.16  -4.13  -637.610348    3      1      
iter:  10  02:45:03  -5.77  -4.30  -637.610517    2      1      
iter:  11  02:48:04  -6.00  -4.13  -637.609969    2      1      
iter:  12  02:51:03  -6.21  -4.29  -637.610212    2      1      
iter:  13  02:54:03  -6.37  -4.56  -637.610097    2      1      
iter:  14  02:56:50  -6.77  -4.54  -637.610214    2      1      
iter:  15  02:59:33  -6.82  -4.71  -637.610214    2      1      
iter:  16  03:02:09  -6.85  -4.74  -637.610147    2      1      
iter:  17  03:04:50  -7.08  -5.01  -637.610234    2      1      
iter:  18  03:07:24  -7.20  -4.75  -637.610121    2      1      
iter:  19  03:09:57  -7.32  -5.22  -637.610129    2      1      
iter:  20  03:12:30  -7.53  -5.29  -637.610118    2      1      

Converged after 20 iterations.

Dipole moment: (-59.238616, -43.285870, -0.161799) |e|*Ang

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

Kinetic:       +212.358195
Potential:     -424.404064
External:        +0.000000
XC:            -437.822707
Entropy (-ST):   -1.244609
Local:          +12.880762
--------------------------
Free energy:   -638.232423
Extrapolated:  -637.610118

Fermi level: -5.01340

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.88425    0.04791
  0   319     -4.83122    0.03094
  0   320     -4.82358    0.02896
  0   321     -4.80535    0.02467

  1   318     -5.12991    0.33879
  1   319     -5.10980    0.32175
  1   320     -5.09075    0.30412
  1   321     -5.03044    0.24111



Forces in eV/Ang:
  0 O    -0.00000    0.00724    0.77310
  1 Mo    0.00000   -0.02137   -3.06208
  2 Mo    0.00000   -0.00336    2.34959
  3 O     2.47415    0.00118   -0.42426
  4 O    -2.47415    0.00118   -0.42426
  5 O     0.00000   -0.01687    2.33956
  6 O     0.00000    0.00152   -3.01729
  7 Mo    0.00000   -0.18115   -0.17354
  8 Mo   -0.00000    0.05472   -0.15307
  9 O     2.62273    0.01852   -0.24689
 10 O    -2.62273    0.01852   -0.24689
 11 O     0.00000   -0.03277    2.20444
 12 O     0.00000    0.00645    0.01010
 13 Mo    0.00000   -0.12017   -0.04436
 14 Mo    0.00000   -0.00171   -0.02697
 15 O    -0.00195    0.01180    0.01254
 16 O     0.00195    0.01180    0.01254
 17 O     0.00000   -0.04547    0.61284
 18 O     0.00000    0.00149   -0.01863
 19 Mo   -0.00000    0.02060    0.01028
 20 Mo    0.00000   -0.01322   -1.04715
 21 O    -0.12834    0.12953    0.19606
 22 O     0.12834    0.12953    0.19606
 23 O    -0.00000    0.01721   -0.00019
 24 O     0.00000   -0.00277    0.76668
 25 Mo    0.00000   -0.00568   -3.09796
 26 Mo    0.00000   -0.00201    2.35984
 27 O     2.47805   -0.00064   -0.42545
 28 O    -2.47805   -0.00064   -0.42545
 29 O    -0.00000    0.00739    2.32167
 30 O     0.00000   -0.01729   -2.99594
 31 Mo   -0.00000    0.25866   -0.09319
 32 Mo    0.00000   -0.01197    0.03897
 33 O     2.61249   -0.03313   -0.26619
 34 O    -2.61249   -0.03313   -0.26619
 35 O    -0.00000    0.03273    2.21806
 36 O     0.00000   -0.02156    0.02822
 37 Mo   -0.00000    0.11854   -0.08142
 38 Mo    0.00000    0.00679   -0.02721
 39 O     0.00106   -0.00781    0.01209
 40 O    -0.00106   -0.00781    0.01209
 41 O     0.00000   -0.01846    0.01521
 42 O     0.00000   -0.01107    0.02324
 43 Mo    0.00000   -0.00630    0.03241
 44 Mo   -0.00000    0.06212    0.03077
 45 O    -0.16798   -0.15410    0.10730
 46 O     0.16798   -0.15410    0.10730
 47 O     0.00000   -0.02461    0.01491
 48 O     0.00000   -0.00236    0.75932
 49 Mo   -0.00000    0.01790   -3.08243
 50 Mo   -0.00000    0.00413    2.34199
 51 O     2.47260    0.00024   -0.42704
 52 O    -2.47260    0.00024   -0.42704
 53 O    -0.00000    0.01739    2.33544
 54 O    -0.00000    0.00607   -2.99243
 55 Mo    0.00000   -0.02930    0.12859
 56 Mo    0.00000   -0.01754   -0.03137
 57 O     2.60192    0.02547   -0.27772
 58 O    -2.60192    0.02547   -0.27772
 59 O     0.00000   -0.07518    2.42802
 60 O    -0.00000    0.01513    0.02823
 61 Mo   -0.00000    0.01469   -0.01417
 62 Mo    0.00000    0.00032   -0.01781
 63 O    -0.00099    0.00216    0.00277
 64 O     0.00099    0.00216    0.00277
 65 O    -0.00000    0.02945   -0.06896
 66 O    -0.00000    0.01516    0.02033
 67 Mo   -0.00000    0.00649   -0.03957
 68 Mo   -0.00000    0.05893    0.05041
 69 O     0.00177   -0.00510    0.00731
 70 O    -0.00177   -0.00510    0.00731
 71 O     0.00000    0.00765    0.02082
 72 N    -0.00000    0.00235   -0.27884
 73 N     0.00000   -0.05511    0.04913
 74 O     0.00000   -0.03101    0.00573

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.206702   25.441331    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.327861   26.538752    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.150951   24.647367    ( 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  03:19:56  -5.18   +inf  -637.611886    3      1      
iter:   2  03:23:17  -4.92  -3.76  -637.616049    3      1      
iter:   3  03:26:39  -5.14  -3.08  -637.610605    3      1      
iter:   4  03:30:01  -5.77  -4.29  -637.610339    2      1      
iter:   5  03:33:20  -6.23  -4.50  -637.610230    3      1      
iter:   6  03:36:40  -6.24  -4.46  -637.610233    2      1      
iter:   7  03:40:00  -6.49  -4.70  -637.610178    2      1      
iter:   8  03:43:20  -6.55  -4.65  -637.610245    2      1      
iter:   9  03:46:41  -6.99  -5.13  -637.610235    2      1      
iter:  10  03:49:40  -7.24  -5.14  -637.610244    2      1      
iter:  11  03:52:32  -7.38  -5.16  -637.610243    2      1      
iter:  12  03:55:18  -7.94  -5.31  -637.610227    2      1      

Converged after 12 iterations.

Dipole moment: (-59.238621, -43.286348, -0.160886) |e|*Ang

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

Kinetic:       +212.207862
Potential:     -424.285807
External:        +0.000000
XC:            -437.790770
Entropy (-ST):   -1.244629
Local:          +12.880802
--------------------------
Free energy:   -638.232541
Extrapolated:  -637.610227

Fermi level: -5.01269

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.88365    0.04795
  0   319     -4.83052    0.03094
  0   320     -4.82280    0.02894
  0   321     -4.80458    0.02465

  1   318     -5.12922    0.33879
  1   319     -5.10921    0.32184
  1   320     -5.08997    0.30406
  1   321     -5.02980    0.24119



Forces in eV/Ang:
  0 O    -0.00000    0.00724    0.77301
  1 Mo    0.00000   -0.02137   -3.06273
  2 Mo    0.00000   -0.00337    2.34936
  3 O     2.47418    0.00118   -0.42434
  4 O    -2.47418    0.00118   -0.42434
  5 O     0.00000   -0.01688    2.33951
  6 O     0.00000    0.00151   -3.01756
  7 Mo    0.00000   -0.18118   -0.17353
  8 Mo   -0.00000    0.05472   -0.15289
  9 O     2.62287    0.01852   -0.24685
 10 O    -2.62287    0.01852   -0.24685
 11 O     0.00000   -0.03278    2.20450
 12 O     0.00000    0.00652    0.01014
 13 Mo    0.00000   -0.12023   -0.04389
 14 Mo    0.00000   -0.00172   -0.02633
 15 O    -0.00193    0.01175    0.01279
 16 O     0.00193    0.01175    0.01279
 17 O     0.00000   -0.04575    0.61275
 18 O     0.00000    0.00148   -0.01813
 19 Mo   -0.00000    0.02092    0.00974
 20 Mo    0.00000   -0.01302   -1.04319
 21 O    -0.12807    0.12944    0.19469
 22 O     0.12807    0.12944    0.19469
 23 O    -0.00000    0.01717   -0.00057
 24 O     0.00000   -0.00276    0.76659
 25 Mo    0.00000   -0.00569   -3.09864
 26 Mo    0.00000   -0.00200    2.35962
 27 O     2.47808   -0.00064   -0.42552
 28 O    -2.47808   -0.00064   -0.42552
 29 O    -0.00000    0.00739    2.32160
 30 O     0.00000   -0.01732   -2.99619
 31 Mo   -0.00000    0.25869   -0.09314
 32 Mo    0.00000   -0.01198    0.03911
 33 O     2.61265   -0.03313   -0.26616
 34 O    -2.61265   -0.03313   -0.26616
 35 O    -0.00000    0.03272    2.21825
 36 O     0.00000   -0.02156    0.02818
 37 Mo   -0.00000    0.11860   -0.08106
 38 Mo    0.00000    0.00678   -0.02662
 39 O     0.00108   -0.00778    0.01226
 40 O    -0.00108   -0.00778    0.01226
 41 O     0.00000   -0.01864    0.01529
 42 O     0.00000   -0.01103    0.02310
 43 Mo    0.00000   -0.00668    0.03167
 44 Mo   -0.00000    0.06123    0.03402
 45 O    -0.16774   -0.15410    0.10553
 46 O     0.16774   -0.15410    0.10553
 47 O     0.00000   -0.02421    0.01402
 48 O     0.00000   -0.00236    0.75923
 49 Mo   -0.00000    0.01791   -3.08309
 50 Mo   -0.00000    0.00413    2.34176
 51 O     2.47264    0.00024   -0.42711
 52 O    -2.47264    0.00024   -0.42711
 53 O    -0.00000    0.01740    2.33539
 54 O    -0.00000    0.00610   -2.99269
 55 Mo    0.00000   -0.02931    0.12866
 56 Mo    0.00000   -0.01752   -0.03122
 57 O     2.60207    0.02547   -0.27768
 58 O    -2.60207    0.02547   -0.27768
 59 O     0.00000   -0.07518    2.42814
 60 O    -0.00000    0.01500    0.02831
 61 Mo   -0.00000    0.01476   -0.01400
 62 Mo    0.00000    0.00032   -0.01729
 63 O    -0.00098    0.00220    0.00293
 64 O     0.00098    0.00220    0.00293
 65 O    -0.00000    0.02949   -0.06816
 66 O    -0.00000    0.01508    0.02045
 67 Mo   -0.00000    0.00654   -0.03978
 68 Mo   -0.00000    0.05991    0.05139
 69 O     0.00127   -0.00539    0.00690
 70 O    -0.00127   -0.00539    0.00690
 71 O     0.00000    0.00752    0.02016
 72 N    -0.00000    0.00960   -0.16758
 73 N     0.00000   -0.06989   -0.07484
 74 O     0.00000   -0.03036    0.00247

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.208210   25.440868    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.327521   26.540482    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.149693   24.647491    ( 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  04:05:56  -4.33   +inf  -637.631865    3      1      
iter:   2  04:09:19  -3.49  -3.01  -637.935073    3      1      
iter:   3  04:12:42  -3.90  -2.33  -637.615534    3      1      
iter:   4  04:16:04  -4.33  -3.34  -637.610757    3      1      
iter:   5  04:19:26  -4.92  -4.10  -637.610152    3      1      
iter:   6  04:22:44  -5.16  -4.24  -637.610044    3      1      
iter:   7  04:26:04  -5.43  -4.38  -637.609902    3      1      
iter:   8  04:29:21  -5.64  -4.30  -637.610122    3      1      
iter:   9  04:32:35  -5.88  -4.65  -637.609857    3      1      
iter:  10  04:35:46  -6.16  -4.40  -637.609944    2      1      
iter:  11  04:38:51  -6.73  -4.75  -637.610016    2      1      
iter:  12  04:41:54  -6.89  -4.72  -637.609942    2      1      
iter:  13  04:44:50  -7.04  -4.89  -637.609959    2      1      
iter:  14  04:47:25  -7.14  -5.00  -637.609971    2      1      
iter:  15  04:49:36  -7.10  -5.09  -637.610144    2      1      
iter:  16  04:51:43  -7.53  -4.67  -637.609966    2      1      

Converged after 16 iterations.

Dipole moment: (-59.238611, -43.285029, -0.161089) |e|*Ang

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

Kinetic:       +211.882668
Potential:     -424.026798
External:        +0.000000
XC:            -437.724293
Entropy (-ST):   -1.244610
Local:          +12.880762
--------------------------
Free energy:   -638.232271
Extrapolated:  -637.609966

Fermi level: -5.01278

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.88374    0.04795
  0   319     -4.83062    0.03094
  0   320     -4.82283    0.02893
  0   321     -4.80463    0.02465

  1   318     -5.12930    0.33879
  1   319     -5.10930    0.32185
  1   320     -5.09008    0.30407
  1   321     -5.02992    0.24122



Forces in eV/Ang:
  0 O    -0.00000    0.00723    0.77318
  1 Mo    0.00000   -0.02138   -3.06221
  2 Mo    0.00000   -0.00337    2.34988
  3 O     2.47425    0.00118   -0.42412
  4 O    -2.47425    0.00118   -0.42412
  5 O     0.00000   -0.01688    2.33972
  6 O     0.00000    0.00152   -3.01733
  7 Mo    0.00000   -0.18117   -0.17310
  8 Mo   -0.00000    0.05470   -0.15247
  9 O     2.62290    0.01851   -0.24659
 10 O    -2.62290    0.01851   -0.24659
 11 O     0.00000   -0.03277    2.20481
 12 O     0.00000    0.00650    0.01038
 13 Mo    0.00000   -0.12014   -0.04363
 14 Mo    0.00000   -0.00172   -0.02611
 15 O    -0.00195    0.01175    0.01312
 16 O     0.00195    0.01175    0.01312
 17 O     0.00000   -0.04621    0.61296
 18 O     0.00000    0.00144   -0.01810
 19 Mo   -0.00000    0.02042    0.00898
 20 Mo    0.00000   -0.01130   -1.04289
 21 O    -0.12764    0.12952    0.19367
 22 O     0.12764    0.12952    0.19367
 23 O    -0.00000    0.01733   -0.00127
 24 O     0.00000   -0.00277    0.76675
 25 Mo    0.00000   -0.00568   -3.09813
 26 Mo    0.00000   -0.00200    2.36015
 27 O     2.47816   -0.00064   -0.42530
 28 O    -2.47816   -0.00064   -0.42530
 29 O    -0.00000    0.00739    2.32181
 30 O     0.00000   -0.01732   -2.99597
 31 Mo   -0.00000    0.25866   -0.09271
 32 Mo    0.00000   -0.01198    0.03938
 33 O     2.61270   -0.03313   -0.26589
 34 O    -2.61270   -0.03313   -0.26589
 35 O    -0.00000    0.03270    2.21846
 36 O     0.00000   -0.02158    0.02841
 37 Mo   -0.00000    0.11877   -0.08051
 38 Mo    0.00000    0.00674   -0.02616
 39 O     0.00109   -0.00780    0.01255
 40 O    -0.00109   -0.00780    0.01255
 41 O     0.00000   -0.01893    0.01554
 42 O     0.00000   -0.01091    0.02332
 43 Mo    0.00000   -0.00622    0.03123
 44 Mo   -0.00000    0.05943    0.03853
 45 O    -0.16754   -0.15411    0.10426
 46 O     0.16754   -0.15411    0.10426
 47 O     0.00000   -0.02357    0.01304
 48 O     0.00000   -0.00235    0.75938
 49 Mo   -0.00000    0.01791   -3.08256
 50 Mo   -0.00000    0.00414    2.34229
 51 O     2.47271    0.00024   -0.42689
 52 O    -2.47271    0.00024   -0.42689
 53 O    -0.00000    0.01740    2.33560
 54 O    -0.00000    0.00610   -2.99246
 55 Mo    0.00000   -0.02929    0.12901
 56 Mo    0.00000   -0.01750   -0.03084
 57 O     2.60210    0.02547   -0.27743
 58 O    -2.60210    0.02547   -0.27743
 59 O     0.00000   -0.07516    2.42833
 60 O    -0.00000    0.01497    0.02854
 61 Mo   -0.00000    0.01474   -0.01374
 62 Mo    0.00000    0.00035   -0.01696
 63 O    -0.00091    0.00221    0.00329
 64 O     0.00091    0.00221    0.00329
 65 O    -0.00000    0.02953   -0.06771
 66 O    -0.00000    0.01495    0.02076
 67 Mo   -0.00000    0.00614   -0.04017
 68 Mo   -0.00000    0.06014    0.05066
 69 O     0.00068   -0.00609    0.00717
 70 O    -0.00068   -0.00609    0.00717
 71 O     0.00000    0.00711    0.01928
 72 N    -0.00000    0.02715    0.10860
 73 N     0.00000   -0.09916   -0.35494
 74 O     0.00000   -0.02204   -0.00346

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.212226   25.443067    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.325977   26.546085    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.146693   24.647641    ( 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  04:59:10  -3.65   +inf  -637.645196    4      1      
iter:   2  05:02:33  -3.23  -2.88  -638.203650    3      1      
iter:   3  05:05:57  -3.58  -2.20  -637.618454    3      1      
iter:   4  05:09:17  -3.98  -3.17  -637.609362    3      1      
iter:   5  05:12:43  -4.57  -3.93  -637.608435    3      1      
iter:   6  05:16:10  -4.76  -4.03  -637.608209    3      1      
iter:   7  05:19:35  -5.03  -4.21  -637.607947    3      1      
iter:   8  05:22:59  -5.26  -4.12  -637.608303    3      1      
iter:   9  05:26:22  -5.59  -4.37  -637.607796    3      1      
iter:  10  05:29:45  -5.84  -4.17  -637.607945    2      1      
iter:  11  05:33:05  -6.16  -4.58  -637.608060    2      1      
iter:  12  05:36:22  -6.34  -4.54  -637.607911    2      1      
iter:  13  05:39:27  -6.52  -4.61  -637.607929    2      1      
iter:  14  05:42:34  -6.63  -4.73  -637.608130    2      1      
iter:  15  05:45:40  -7.05  -4.57  -637.607968    2      1      
iter:  16  05:48:45  -7.13  -4.94  -637.608008    2      1      
iter:  17  05:51:43  -7.26  -5.14  -637.608008    2      1      
iter:  18  05:54:19  -7.52  -5.30  -637.607982    1      1      

Converged after 18 iterations.

Dipole moment: (-59.238594, -43.280751, -0.162246) |e|*Ang

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

Kinetic:       +211.442810
Potential:     -423.677286
External:        +0.000000
XC:            -437.631506
Entropy (-ST):   -1.244581
Local:          +12.880291
--------------------------
Free energy:   -638.230273
Extrapolated:  -637.607982

Fermi level: -5.01391

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.88474    0.04791
  0   319     -4.83175    0.03094
  0   320     -4.82394    0.02892
  0   321     -4.80572    0.02464

  1   318     -5.13045    0.33881
  1   319     -5.11035    0.32178
  1   320     -5.09130    0.30417
  1   321     -5.03095    0.24112



Forces in eV/Ang:
  0 O    -0.00000    0.00723    0.77358
  1 Mo    0.00000   -0.02142   -3.06227
  2 Mo    0.00000   -0.00337    2.34975
  3 O     2.47402    0.00117   -0.42428
  4 O    -2.47402    0.00117   -0.42428
  5 O     0.00000   -0.01689    2.33930
  6 O     0.00000    0.00151   -3.01761
  7 Mo    0.00000   -0.18113   -0.17348
  8 Mo   -0.00000    0.05474   -0.15280
  9 O     2.62287    0.01853   -0.24679
 10 O    -2.62287    0.01853   -0.24679
 11 O     0.00000   -0.03276    2.20467
 12 O     0.00000    0.00641    0.01033
 13 Mo    0.00000   -0.12031   -0.04382
 14 Mo    0.00000   -0.00169   -0.02601
 15 O    -0.00187    0.01175    0.01301
 16 O     0.00187    0.01175    0.01301
 17 O     0.00000   -0.04779    0.61334
 18 O     0.00000    0.00140   -0.01801
 19 Mo   -0.00000    0.02089    0.00791
 20 Mo    0.00000   -0.00783   -1.04573
 21 O    -0.12695    0.12962    0.19295
 22 O     0.12695    0.12962    0.19295
 23 O    -0.00000    0.01770   -0.00386
 24 O     0.00000   -0.00277    0.76713
 25 Mo    0.00000   -0.00565   -3.09818
 26 Mo    0.00000   -0.00200    2.36000
 27 O     2.47793   -0.00064   -0.42546
 28 O    -2.47793   -0.00064   -0.42546
 29 O    -0.00000    0.00738    2.32144
 30 O     0.00000   -0.01730   -2.99627
 31 Mo   -0.00000    0.25864   -0.09310
 32 Mo    0.00000   -0.01202    0.03895
 33 O     2.61268   -0.03314   -0.26606
 34 O    -2.61268   -0.03314   -0.26606
 35 O    -0.00000    0.03272    2.21839
 36 O     0.00000   -0.02161    0.02859
 37 Mo   -0.00000    0.11947   -0.08041
 38 Mo    0.00000    0.00678   -0.02632
 39 O     0.00116   -0.00776    0.01244
 40 O    -0.00116   -0.00776    0.01244
 41 O     0.00000   -0.01961    0.01530
 42 O     0.00000   -0.01112    0.02326
 43 Mo    0.00000   -0.00710    0.03092
 44 Mo   -0.00000    0.05517    0.04381
 45 O    -0.16681   -0.15483    0.10212
 46 O     0.16681   -0.15483    0.10212
 47 O     0.00000   -0.02365    0.01154
 48 O     0.00000   -0.00235    0.75976
 49 Mo   -0.00000    0.01791   -3.08261
 50 Mo   -0.00000    0.00414    2.34213
 51 O     2.47249    0.00024   -0.42705
 52 O    -2.47249    0.00024   -0.42705
 53 O    -0.00000    0.01741    2.33517
 54 O    -0.00000    0.00609   -2.99276
 55 Mo    0.00000   -0.02931    0.12866
 56 Mo    0.00000   -0.01749   -0.03117
 57 O     2.60208    0.02545   -0.27760
 58 O    -2.60208    0.02545   -0.27760
 59 O     0.00000   -0.07517    2.42819
 60 O    -0.00000    0.01490    0.02851
 61 Mo   -0.00000    0.01480   -0.01430
 62 Mo    0.00000    0.00027   -0.01690
 63 O    -0.00091    0.00215    0.00322
 64 O     0.00091    0.00215    0.00322
 65 O    -0.00000    0.02975   -0.06742
 66 O    -0.00000    0.01498    0.02062
 67 Mo   -0.00000    0.00624   -0.04151
 68 Mo   -0.00000    0.06197    0.05041
 69 O    -0.00107   -0.00736    0.00886
 70 O     0.00107   -0.00736    0.00886
 71 O     0.00000    0.00729    0.01779
 72 N    -0.00000    0.02658    0.49787
 73 N     0.00000   -0.13255   -0.71246
 74 O     0.00000   -0.00071   -0.01040

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.211183   25.443794    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.325899   26.547275    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.147550   24.647498    ( 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  06:02:12  -4.98   +inf  -637.608980    3      1      
iter:   2  06:05:21  -4.83  -3.71  -637.614873    3      1      
iter:   3  06:08:38  -5.11  -3.05  -637.608004    3      1      
iter:   4  06:11:56  -5.59  -4.04  -637.607563    3      1      
iter:   5  06:15:13  -6.12  -4.62  -637.607395    2      1      
iter:   6  06:18:31  -6.21  -4.68  -637.607450    2      1      
iter:   7  06:21:50  -6.59  -4.84  -637.607388    2      1      
iter:   8  06:25:08  -6.75  -4.76  -637.607467    2      1      
iter:   9  06:28:27  -6.99  -5.29  -637.607460    2      1      
iter:  10  06:31:47  -7.50  -5.26  -637.607416    2      1      

Converged after 10 iterations.

Dipole moment: (-59.238644, -43.283104, -0.161321) |e|*Ang

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

Kinetic:       +211.306728
Potential:     -423.560327
External:        +0.000000
XC:            -437.610823
Entropy (-ST):   -1.244668
Local:          +12.879339
--------------------------
Free energy:   -638.229750
Extrapolated:  -637.607416

Fermi level: -5.01304

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.88412    0.04800
  0   319     -4.83091    0.03095
  0   320     -4.82295    0.02889
  0   321     -4.80476    0.02462

  1   318     -5.12956    0.33879
  1   319     -5.10968    0.32196
  1   320     -5.09023    0.30398
  1   321     -5.03027    0.24132



Forces in eV/Ang:
  0 O    -0.00000    0.00724    0.77283
  1 Mo    0.00000   -0.02142   -3.06283
  2 Mo    0.00000   -0.00336    2.34893
  3 O     2.47442    0.00118   -0.42454
  4 O    -2.47442    0.00118   -0.42454
  5 O     0.00000   -0.01690    2.33967
  6 O     0.00000    0.00152   -3.01750
  7 Mo    0.00000   -0.18114   -0.17342
  8 Mo   -0.00000    0.05474   -0.15283
  9 O     2.62301    0.01851   -0.24683
 10 O    -2.62301    0.01851   -0.24683
 11 O     0.00000   -0.03280    2.20442
 12 O     0.00000    0.00642    0.01026
 13 Mo    0.00000   -0.12040   -0.04359
 14 Mo    0.00000   -0.00172   -0.02576
 15 O    -0.00194    0.01173    0.01288
 16 O     0.00194    0.01173    0.01288
 17 O     0.00000   -0.04730    0.61225
 18 O     0.00000    0.00149   -0.01811
 19 Mo   -0.00000    0.02101    0.01121
 20 Mo    0.00000   -0.00864   -1.04285
 21 O    -0.12749    0.12946    0.19629
 22 O     0.12749    0.12946    0.19629
 23 O    -0.00000    0.01751   -0.00094
 24 O     0.00000   -0.00278    0.76638
 25 Mo    0.00000   -0.00564   -3.09875
 26 Mo    0.00000   -0.00200    2.35918
 27 O     2.47832   -0.00063   -0.42572
 28 O    -2.47832   -0.00063   -0.42572
 29 O    -0.00000    0.00738    2.32176
 30 O     0.00000   -0.01732   -2.99613
 31 Mo   -0.00000    0.25866   -0.09302
 32 Mo    0.00000   -0.01202    0.03896
 33 O     2.61281   -0.03311   -0.26614
 34 O    -2.61281   -0.03311   -0.26614
 35 O    -0.00000    0.03274    2.21819
 36 O     0.00000   -0.02158    0.02840
 37 Mo   -0.00000    0.11958   -0.08020
 38 Mo    0.00000    0.00682   -0.02580
 39 O     0.00109   -0.00782    0.01225
 40 O    -0.00109   -0.00782    0.01225
 41 O     0.00000   -0.01935    0.01451
 42 O     0.00000   -0.01096    0.02279
 43 Mo    0.00000   -0.00719    0.03372
 44 Mo   -0.00000    0.05293    0.04100
 45 O    -0.16710   -0.15511    0.10539
 46 O     0.16710   -0.15511    0.10539
 47 O     0.00000   -0.02347    0.01444
 48 O     0.00000   -0.00236    0.75901
 49 Mo   -0.00000    0.01791   -3.08317
 50 Mo   -0.00000    0.00413    2.34131
 51 O     2.47288    0.00023   -0.42730
 52 O    -2.47288    0.00023   -0.42730
 53 O    -0.00000    0.01742    2.33556
 54 O    -0.00000    0.00609   -2.99261
 55 Mo    0.00000   -0.02932    0.12878
 56 Mo    0.00000   -0.01748   -0.03124
 57 O     2.60223    0.02545   -0.27766
 58 O    -2.60223    0.02545   -0.27766
 59 O     0.00000   -0.07519    2.42806
 60 O    -0.00000    0.01490    0.02841
 61 Mo   -0.00000    0.01463   -0.01394
 62 Mo    0.00000    0.00028   -0.01669
 63 O    -0.00105    0.00224    0.00298
 64 O     0.00105    0.00224    0.00298
 65 O    -0.00000    0.02949   -0.06827
 66 O    -0.00000    0.01489    0.02029
 67 Mo   -0.00000    0.00647   -0.03834
 68 Mo   -0.00000    0.06179    0.05415
 69 O    -0.00055   -0.00655    0.00984
 70 O     0.00055   -0.00655    0.00984
 71 O     0.00000    0.00727    0.02053
 72 N    -0.00000    0.03863    0.55501
 73 N     0.00000   -0.14270   -0.77084
 74 O     0.00000   -0.00121   -0.00327

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.210428   25.447354    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.325109   26.547851    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.148232   24.647342    ( 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  07:00:50  -4.17   +inf  -637.620223    3      1      
iter:   2  07:04:15  -3.97  -3.21  -637.690840    3      1      
iter:   3  07:07:31  -4.22  -2.60  -637.610658    3      1      
iter:   4  07:10:50  -4.96  -3.62  -637.609242    3      1      
iter:   5  07:14:11  -5.22  -3.95  -637.609424    3      1      
iter:   6  07:17:34  -5.26  -3.99  -637.608892    3      1      
iter:   7  07:20:59  -5.43  -4.22  -637.609113    3      1      
iter:   8  07:24:21  -5.69  -4.09  -637.608231    3      1      
iter:   9  07:27:44  -5.66  -4.19  -637.608665    2      1      
iter:  10  07:31:12  -6.12  -4.51  -637.608611    2      1      
iter:  11  07:34:41  -6.84  -4.64  -637.608667    2      1      
iter:  12  07:37:59  -6.80  -4.46  -637.608436    2      1      
iter:  13  07:41:14  -6.70  -4.60  -637.608581    2      1      
iter:  14  07:43:57  -7.00  -4.91  -637.608489    2      1      
iter:  15  07:46:34  -7.25  -4.89  -637.608533    2      1      
iter:  16  07:49:09  -7.64  -5.06  -637.608535    2      1      

Converged after 16 iterations.

Dipole moment: (-59.238605, -43.282893, -0.162234) |e|*Ang

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

Kinetic:       +211.832159
Potential:     -423.983988
External:        +0.000000
XC:            -437.713599
Entropy (-ST):   -1.244586
Local:          +12.879186
--------------------------
Free energy:   -638.230828
Extrapolated:  -637.608535

Fermi level: -5.01396

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.88484    0.04792
  0   319     -4.83180    0.03094
  0   320     -4.82401    0.02893
  0   321     -4.80577    0.02464

  1   318     -5.13051    0.33881
  1   319     -5.11045    0.32182
  1   320     -5.09131    0.30413
  1   321     -5.03105    0.24116



Forces in eV/Ang:
  0 O    -0.00000    0.00724    0.77292
  1 Mo    0.00000   -0.02142   -3.06317
  2 Mo    0.00000   -0.00336    2.34812
  3 O     2.47413    0.00118   -0.42491
  4 O    -2.47413    0.00118   -0.42491
  5 O     0.00000   -0.01688    2.33958
  6 O     0.00000    0.00152   -3.01736
  7 Mo    0.00000   -0.18119   -0.17344
  8 Mo   -0.00000    0.05473   -0.15299
  9 O     2.62282    0.01852   -0.24681
 10 O    -2.62282    0.01852   -0.24681
 11 O     0.00000   -0.03279    2.20456
 12 O     0.00000    0.00640    0.01033
 13 Mo    0.00000   -0.12062   -0.04417
 14 Mo    0.00000   -0.00170   -0.02643
 15 O    -0.00194    0.01183    0.01254
 16 O     0.00194    0.01183    0.01254
 17 O     0.00000   -0.04725    0.61261
 18 O     0.00000    0.00151   -0.01871
 19 Mo   -0.00000    0.02090    0.01147
 20 Mo    0.00000   -0.00853   -1.05015
 21 O    -0.12772    0.12969    0.19791
 22 O     0.12772    0.12969    0.19791
 23 O    -0.00000    0.01742   -0.00231
 24 O     0.00000   -0.00278    0.76646
 25 Mo    0.00000   -0.00561   -3.09909
 26 Mo    0.00000   -0.00200    2.35837
 27 O     2.47803   -0.00063   -0.42609
 28 O    -2.47803   -0.00063   -0.42609
 29 O    -0.00000    0.00737    2.32166
 30 O     0.00000   -0.01730   -2.99600
 31 Mo   -0.00000    0.25870   -0.09309
 32 Mo    0.00000   -0.01202    0.03883
 33 O     2.61263   -0.03312   -0.26611
 34 O    -2.61263   -0.03312   -0.26611
 35 O    -0.00000    0.03274    2.21824
 36 O     0.00000   -0.02164    0.02861
 37 Mo   -0.00000    0.11966   -0.08086
 38 Mo    0.00000    0.00678   -0.02666
 39 O     0.00111   -0.00783    0.01207
 40 O    -0.00111   -0.00783    0.01207
 41 O     0.00000   -0.01931    0.01421
 42 O     0.00000   -0.01106    0.02306
 43 Mo    0.00000   -0.00723    0.03412
 44 Mo   -0.00000    0.05693    0.03486
 45 O    -0.16740   -0.15530    0.10677
 46 O     0.16740   -0.15530    0.10677
 47 O     0.00000   -0.02387    0.01440
 48 O     0.00000   -0.00236    0.75911
 49 Mo   -0.00000    0.01789   -3.08351
 50 Mo   -0.00000    0.00413    2.34052
 51 O     2.47259    0.00023   -0.42768
 52 O    -2.47259    0.00023   -0.42768
 53 O    -0.00000    0.01741    2.33544
 54 O    -0.00000    0.00609   -2.99249
 55 Mo    0.00000   -0.02931    0.12873
 56 Mo    0.00000   -0.01748   -0.03134
 57 O     2.60205    0.02545   -0.27763
 58 O    -2.60205    0.02545   -0.27763
 59 O     0.00000   -0.07518    2.42809
 60 O    -0.00000    0.01501    0.02845
 61 Mo   -0.00000    0.01468   -0.01440
 62 Mo    0.00000    0.00030   -0.01729
 63 O    -0.00091    0.00215    0.00280
 64 O     0.00091    0.00215    0.00280
 65 O    -0.00000    0.02955   -0.06972
 66 O    -0.00000    0.01496    0.02047
 67 Mo   -0.00000    0.00684   -0.03850
 68 Mo   -0.00000    0.06088    0.05348
 69 O     0.00012   -0.00605    0.01087
 70 O    -0.00012   -0.00605    0.01087
 71 O     0.00000    0.00725    0.02014
 72 N    -0.00000    0.01340    0.17973
 73 N     0.00000   -0.09406   -0.35154
 74 O     0.00000   -0.00975    0.00155

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.211047   25.453898    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.322978   26.552875    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.147897   24.647164    ( 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  07:56:21  -3.74   +inf  -637.609602    3      1      
iter:   2  07:59:40  -4.47  -3.70  -637.614293    3      1      
iter:   3  08:02:56  -4.84  -3.30  -637.607213    3      1      
iter:   4  08:06:16  -5.28  -3.52  -637.608441    2      1      
iter:   5  08:09:33  -5.45  -4.26  -637.608552    3      1      
iter:   6  08:12:56  -5.35  -4.15  -637.608204    3      1      
iter:   7  08:16:23  -5.89  -4.39  -637.608380    2      1      
iter:   8  08:19:48  -5.97  -4.30  -637.608114    2      1      
iter:   9  08:23:12  -6.14  -4.68  -637.608110    2      1      
iter:  10  08:26:37  -6.80  -4.79  -637.608292    2      1      
iter:  11  08:30:05  -6.53  -4.41  -637.608088    2      1      
iter:  12  08:33:33  -6.88  -4.93  -637.608126    2      1      
iter:  13  08:37:00  -7.25  -4.96  -637.608113    2      1      
iter:  14  08:40:11  -7.36  -5.15  -637.608104    2      1      
iter:  15  08:43:22  -7.59  -5.15  -637.608178    2      1      

Converged after 15 iterations.

Dipole moment: (-59.238614, -43.283192, -0.162200) |e|*Ang

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

Kinetic:       +212.151443
Potential:     -424.241510
External:        +0.000000
XC:            -437.774856
Entropy (-ST):   -1.244404
Local:          +12.878948
--------------------------
Free energy:   -638.230380
Extrapolated:  -637.608178

Fermi level: -5.01432

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.88480    0.04777
  0   319     -4.83209    0.03093
  0   320     -4.82458    0.02898
  0   321     -4.80624    0.02466

  1   318     -5.13098    0.33890
  1   319     -5.11056    0.32160
  1   320     -5.09199    0.30444
  1   321     -5.03104    0.24076



Forces in eV/Ang:
  0 O    -0.00000    0.00724    0.77345
  1 Mo    0.00000   -0.02145   -3.06349
  2 Mo    0.00000   -0.00336    2.34808
  3 O     2.47321    0.00117   -0.42485
  4 O    -2.47321    0.00117   -0.42485
  5 O     0.00000   -0.01686    2.33911
  6 O     0.00000    0.00151   -3.01791
  7 Mo    0.00000   -0.18123   -0.17422
  8 Mo   -0.00000    0.05475   -0.15389
  9 O     2.62266    0.01853   -0.24714
 10 O    -2.62266    0.01853   -0.24714
 11 O     0.00000   -0.03274    2.20439
 12 O     0.00000    0.00635    0.01017
 13 Mo    0.00000   -0.12109   -0.04480
 14 Mo    0.00000   -0.00166   -0.02722
 15 O    -0.00166    0.01187    0.01238
 16 O     0.00166    0.01187    0.01238
 17 O     0.00000   -0.04820    0.61350
 18 O     0.00000    0.00147   -0.01889
 19 Mo   -0.00000    0.02068    0.01035
 20 Mo    0.00000   -0.00671   -1.05810
 21 O    -0.12749    0.13044    0.19751
 22 O     0.12749    0.13044    0.19751
 23 O    -0.00000    0.01758   -0.00165
 24 O     0.00000   -0.00278    0.76695
 25 Mo    0.00000   -0.00557   -3.09938
 26 Mo    0.00000   -0.00201    2.35832
 27 O     2.47711   -0.00063   -0.42603
 28 O    -2.47711   -0.00063   -0.42603
 29 O    -0.00000    0.00736    2.32124
 30 O     0.00000   -0.01724   -2.99659
 31 Mo   -0.00000    0.25873   -0.09393
 32 Mo    0.00000   -0.01204    0.03790
 33 O     2.61247   -0.03312   -0.26643
 34 O    -2.61247   -0.03312   -0.26643
 35 O    -0.00000    0.03276    2.21810
 36 O     0.00000   -0.02176    0.02861
 37 Mo   -0.00000    0.12006   -0.08165
 38 Mo    0.00000    0.00684   -0.02814
 39 O     0.00135   -0.00779    0.01201
 40 O    -0.00135   -0.00779    0.01201
 41 O     0.00000   -0.01954    0.01447
 42 O     0.00000   -0.01109    0.02357
 43 Mo    0.00000   -0.00687    0.03352
 44 Mo   -0.00000    0.05667    0.02577
 45 O    -0.16782   -0.15611    0.10594
 46 O     0.16782   -0.15611    0.10594
 47 O     0.00000   -0.02453    0.01435
 48 O     0.00000   -0.00236    0.75962
 49 Mo   -0.00000    0.01788   -3.08380
 50 Mo   -0.00000    0.00414    2.34050
 51 O     2.47167    0.00024   -0.42763
 52 O    -2.47167    0.00024   -0.42763
 53 O    -0.00000    0.01740    2.33493
 54 O    -0.00000    0.00604   -2.99306
 55 Mo    0.00000   -0.02930    0.12799
 56 Mo    0.00000   -0.01747   -0.03218
 57 O     2.60187    0.02544   -0.27796
 58 O    -2.60187    0.02544   -0.27796
 59 O     0.00000   -0.07519    2.42793
 60 O    -0.00000    0.01510    0.02825
 61 Mo   -0.00000    0.01487   -0.01539
 62 Mo    0.00000    0.00015   -0.01841
 63 O    -0.00066    0.00202    0.00278
 64 O     0.00066    0.00202    0.00278
 65 O    -0.00000    0.03001   -0.06982
 66 O    -0.00000    0.01499    0.02063
 67 Mo   -0.00000    0.00642   -0.03992
 68 Mo   -0.00000    0.06155    0.05341
 69 O     0.00009   -0.00631    0.01006
 70 O    -0.00009   -0.00631    0.01006
 71 O     0.00000    0.00773    0.02046
 72 N     0.00000   -0.01717   -0.05988
 73 N     0.00000   -0.06781   -0.07335
 74 O     0.00000   -0.00950    0.01117

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.212866   25.459657    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.320578   26.558403    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.146400   24.647177    ( 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  09:00:44  -3.68   +inf  -637.635349    3      1      
iter:   2  09:04:13  -3.09  -2.82  -638.568802    3      1      
iter:   3  09:07:34  -3.44  -2.14  -637.611286    3      1      
iter:   4  09:10:56  -4.18  -3.44  -637.608322    3      1      
iter:   5  09:14:20  -4.57  -3.99  -637.607703    2      1      
iter:   6  09:17:44  -4.81  -4.25  -637.607318    2      1      
iter:   7  09:21:07  -5.16  -4.46  -637.607467    2      1      
iter:   8  09:24:30  -5.52  -4.54  -637.607353    2      1      
iter:   9  09:27:52  -5.95  -4.68  -637.607739    2      1      
iter:  10  09:31:14  -6.09  -4.42  -637.607463    2      1      
iter:  11  09:34:36  -6.34  -4.66  -637.607466    2      1      
iter:  12  09:37:59  -6.55  -4.59  -637.607397    2      1      
iter:  13  09:41:22  -6.84  -4.73  -637.607399    2      1      
iter:  14  09:44:45  -7.02  -4.97  -637.607430    2      1      
iter:  15  09:48:07  -7.31  -5.22  -637.607398    2      1      
iter:  16  09:51:15  -7.61  -5.12  -637.607499    2      1      

Converged after 16 iterations.

Dipole moment: (-59.238640, -43.282564, -0.162769) |e|*Ang

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

Kinetic:       +212.258509
Potential:     -424.328256
External:        +0.000000
XC:            -437.793999
Entropy (-ST):   -1.244472
Local:          +12.878483
--------------------------
Free energy:   -638.229734
Extrapolated:  -637.607499

Fermi level: -5.01488

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.88552    0.04783
  0   319     -4.83268    0.03093
  0   320     -4.82503    0.02895
  0   321     -4.80670    0.02464

  1   318     -5.13151    0.33888
  1   319     -5.11121    0.32168
  1   320     -5.09244    0.30433
  1   321     -5.03172    0.24089



Forces in eV/Ang:
  0 O    -0.00000    0.00725    0.77331
  1 Mo    0.00000   -0.02150   -3.06388
  2 Mo    0.00000   -0.00337    2.34827
  3 O     2.47347    0.00117   -0.42482
  4 O    -2.47347    0.00117   -0.42482
  5 O     0.00000   -0.01688    2.33870
  6 O     0.00000    0.00152   -3.01768
  7 Mo    0.00000   -0.18130   -0.17394
  8 Mo   -0.00000    0.05479   -0.15436
  9 O     2.62283    0.01852   -0.24732
 10 O    -2.62283    0.01852   -0.24732
 11 O     0.00000   -0.03276    2.20447
 12 O     0.00000    0.00631    0.01011
 13 Mo    0.00000   -0.12136   -0.04435
 14 Mo    0.00000   -0.00173   -0.02672
 15 O    -0.00175    0.01192    0.01265
 16 O     0.00175    0.01192    0.01265
 17 O     0.00000   -0.04932    0.61452
 18 O     0.00000    0.00143   -0.01862
 19 Mo   -0.00000    0.02097    0.00939
 20 Mo    0.00000   -0.00458   -1.06395
 21 O    -0.12745    0.13077    0.19749
 22 O     0.12745    0.13077    0.19749
 23 O    -0.00000    0.01780   -0.00301
 24 O     0.00000   -0.00278    0.76679
 25 Mo    0.00000   -0.00551   -3.09972
 26 Mo    0.00000   -0.00201    2.35852
 27 O     2.47737   -0.00062   -0.42600
 28 O    -2.47737   -0.00062   -0.42600
 29 O    -0.00000    0.00736    2.32105
 30 O     0.00000   -0.01729   -2.99635
 31 Mo   -0.00000    0.25879   -0.09368
 32 Mo    0.00000   -0.01206    0.03754
 33 O     2.61264   -0.03310   -0.26665
 34 O    -2.61264   -0.03310   -0.26665
 35 O    -0.00000    0.03276    2.21831
 36 O     0.00000   -0.02186    0.02865
 37 Mo   -0.00000    0.12071   -0.08109
 38 Mo    0.00000    0.00681   -0.02772
 39 O     0.00131   -0.00787    0.01222
 40 O    -0.00131   -0.00787    0.01222
 41 O     0.00000   -0.02003    0.01467
 42 O     0.00000   -0.01093    0.02370
 43 Mo    0.00000   -0.00735    0.03292
 44 Mo   -0.00000    0.05551    0.02466
 45 O    -0.16800   -0.15689    0.10457
 46 O     0.16800   -0.15689    0.10457
 47 O     0.00000   -0.02383    0.01305
 48 O     0.00000   -0.00236    0.75946
 49 Mo   -0.00000    0.01786   -3.08411
 50 Mo   -0.00000    0.00415    2.34070
 51 O     2.47193    0.00023   -0.42759
 52 O    -2.47193    0.00023   -0.42759
 53 O    -0.00000    0.01740    2.33454
 54 O    -0.00000    0.00609   -2.99283
 55 Mo    0.00000   -0.02929    0.12829
 56 Mo    0.00000   -0.01748   -0.03269
 57 O     2.60202    0.02542   -0.27818
 58 O    -2.60202    0.02542   -0.27818
 59 O     0.00000   -0.07518    2.42824
 60 O    -0.00000    0.01511    0.02812
 61 Mo   -0.00000    0.01487   -0.01518
 62 Mo    0.00000    0.00028   -0.01795
 63 O    -0.00066    0.00206    0.00292
 64 O     0.00066    0.00206    0.00292
 65 O    -0.00000    0.03019   -0.06904
 66 O    -0.00000    0.01479    0.02094
 67 Mo   -0.00000    0.00645   -0.04072
 68 Mo   -0.00000    0.06280    0.05379
 69 O    -0.00071   -0.00695    0.01046
 70 O     0.00071   -0.00695    0.01046
 71 O     0.00000    0.00731    0.01949
 72 N     0.00000   -0.02852   -0.16684
 73 N     0.00000   -0.03184    0.03071
 74 O     0.00000    0.00137    0.01185

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.213775   25.465781    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.318480   26.563722    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.145748   24.647252    ( 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  10:05:25  -3.74   +inf  -637.615476    3      1      
iter:   2  10:08:57  -3.46  -3.01  -638.016831    3      1      
iter:   3  10:12:28  -3.75  -2.33  -637.607389    3      1      
iter:   4  10:15:53  -4.49  -3.83  -637.606634    3      1      
iter:   5  10:19:17  -4.86  -4.21  -637.606335    2      1      
iter:   6  10:22:40  -5.08  -4.32  -637.606470    3      1      
iter:   7  10:26:03  -5.51  -4.31  -637.606408    2      1      
iter:   8  10:29:19  -5.88  -4.55  -637.606580    2      1      
iter:   9  10:32:44  -6.01  -4.54  -637.606256    2      1      
iter:  10  10:36:09  -6.22  -4.47  -637.606440    2      1      
iter:  11  10:39:34  -6.82  -4.61  -637.606535    2      1      
iter:  12  10:42:50  -6.87  -4.68  -637.606366    2      1      
iter:  13  10:46:11  -7.02  -4.87  -637.606424    2      1      
iter:  14  10:49:34  -7.24  -5.08  -637.606433    2      1      
iter:  15  10:52:56  -7.57  -5.11  -637.606469    2      1      

Converged after 15 iterations.

Dipole moment: (-59.238625, -43.282439, -0.163588) |e|*Ang

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

Kinetic:       +212.443192
Potential:     -424.478479
External:        +0.000000
XC:            -437.828032
Entropy (-ST):   -1.244470
Local:          +12.879085
--------------------------
Free energy:   -638.228704
Extrapolated:  -637.606469

Fermi level: -5.01553

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.88620    0.04784
  0   319     -4.83334    0.03093
  0   320     -4.82564    0.02894
  0   321     -4.80732    0.02463

  1   318     -5.13216    0.33888
  1   319     -5.11189    0.32171
  1   320     -5.09308    0.30431
  1   321     -5.03240    0.24092



Forces in eV/Ang:
  0 O    -0.00000    0.00724    0.77349
  1 Mo    0.00000   -0.02152   -3.06357
  2 Mo    0.00000   -0.00337    2.34856
  3 O     2.47356    0.00117   -0.42475
  4 O    -2.47356    0.00117   -0.42475
  5 O     0.00000   -0.01688    2.33909
  6 O     0.00000    0.00151   -3.01766
  7 Mo    0.00000   -0.18127   -0.17391
  8 Mo   -0.00000    0.05478   -0.15408
  9 O     2.62283    0.01851   -0.24721
 10 O    -2.62283    0.01851   -0.24721
 11 O     0.00000   -0.03277    2.20470
 12 O     0.00000    0.00632    0.01053
 13 Mo    0.00000   -0.12179   -0.04405
 14 Mo    0.00000   -0.00172   -0.02636
 15 O    -0.00181    0.01195    0.01271
 16 O     0.00181    0.01195    0.01271
 17 O     0.00000   -0.05017    0.61547
 18 O     0.00000    0.00144   -0.01866
 19 Mo   -0.00000    0.02074    0.00930
 20 Mo    0.00000   -0.00238   -1.07102
 21 O    -0.12762    0.13114    0.19835
 22 O     0.12762    0.13114    0.19835
 23 O    -0.00000    0.01779   -0.00375
 24 O     0.00000   -0.00278    0.76694
 25 Mo    0.00000   -0.00546   -3.09943
 26 Mo    0.00000   -0.00200    2.35880
 27 O     2.47746   -0.00063   -0.42593
 28 O    -2.47746   -0.00063   -0.42593
 29 O    -0.00000    0.00735    2.32133
 30 O     0.00000   -0.01726   -2.99628
 31 Mo   -0.00000    0.25876   -0.09365
 32 Mo    0.00000   -0.01209    0.03760
 33 O     2.61267   -0.03309   -0.26653
 34 O    -2.61267   -0.03309   -0.26653
 35 O    -0.00000    0.03278    2.21835
 36 O     0.00000   -0.02195    0.02913
 37 Mo   -0.00000    0.12134   -0.08081
 38 Mo    0.00000    0.00671   -0.02729
 39 O     0.00127   -0.00792    0.01223
 40 O    -0.00127   -0.00792    0.01223
 41 O     0.00000   -0.02031    0.01463
 42 O     0.00000   -0.01111    0.02385
 43 Mo    0.00000   -0.00729    0.03295
 44 Mo   -0.00000    0.05421    0.02819
 45 O    -0.16852   -0.15745    0.10478
 46 O     0.16852   -0.15745    0.10478
 47 O     0.00000   -0.02352    0.01280
 48 O     0.00000   -0.00235    0.75962
 49 Mo   -0.00000    0.01785   -3.08381
 50 Mo   -0.00000    0.00414    2.34097
 51 O     2.47202    0.00023   -0.42753
 52 O    -2.47202    0.00023   -0.42753
 53 O    -0.00000    0.01741    2.33489
 54 O    -0.00000    0.00606   -2.99275
 55 Mo    0.00000   -0.02930    0.12826
 56 Mo    0.00000   -0.01744   -0.03246
 57 O     2.60204    0.02542   -0.27804
 58 O    -2.60204    0.02542   -0.27804
 59 O     0.00000   -0.07519    2.42822
 60 O    -0.00000    0.01509    0.02854
 61 Mo   -0.00000    0.01485   -0.01508
 62 Mo    0.00000    0.00038   -0.01759
 63 O    -0.00065    0.00207    0.00297
 64 O     0.00065    0.00207    0.00297
 65 O    -0.00000    0.03042   -0.06922
 66 O    -0.00000    0.01490    0.02110
 67 Mo   -0.00000    0.00655   -0.04096
 68 Mo   -0.00000    0.06315    0.05363
 69 O    -0.00095   -0.00726    0.01104
 70 O     0.00095   -0.00726    0.01104
 71 O     0.00000    0.00717    0.01911
 72 N     0.00000   -0.03789   -0.32927
 73 N    -0.00000    0.01486    0.16085
 74 O     0.00000    0.00193    0.00844

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.215255   25.471211    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.316818   26.569380    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.144660   24.647329    ( 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  11:05:03  -3.78   +inf  -637.606205    3      1      
iter:   2  11:08:24  -3.85  -3.21  -637.758008    3      1      
iter:   3  11:11:48  -4.13  -2.56  -637.606032    3      1      
iter:   4  11:15:13  -4.85  -3.77  -637.605543    3      1      
iter:   5  11:18:38  -5.00  -4.45  -637.604892    2      1      
iter:   6  11:22:05  -5.34  -4.16  -637.605335    3      1      
iter:   7  11:25:31  -5.99  -4.80  -637.605380    2      1      
iter:   8  11:28:59  -6.21  -4.92  -637.605518    2      1      
iter:   9  11:32:26  -6.31  -4.81  -637.605287    2      1      
iter:  10  11:35:54  -6.87  -4.54  -637.605452    2      1      
iter:  11  11:39:23  -7.11  -4.82  -637.605439    2      1      
iter:  12  11:42:53  -7.29  -5.00  -637.605339    2      1      
iter:  13  11:46:12  -7.47  -4.93  -637.605415    2      1      

Converged after 13 iterations.

Dipole moment: (-59.238654, -43.281499, -0.164997) |e|*Ang

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

Kinetic:       +212.438125
Potential:     -424.474360
External:        +0.000000
XC:            -437.825959
Entropy (-ST):   -1.244544
Local:          +12.879050
--------------------------
Free energy:   -638.227688
Extrapolated:  -637.605415

Fermi level: -5.01682

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.88763    0.04790
  0   319     -4.83466    0.03094
  0   320     -4.82686    0.02892
  0   321     -4.80857    0.02462

  1   318     -5.13341    0.33884
  1   319     -5.11324    0.32176
  1   320     -5.09423    0.30418
  1   321     -5.03381    0.24105



Forces in eV/Ang:
  0 O    -0.00000    0.00724    0.77327
  1 Mo    0.00000   -0.02158   -3.06341
  2 Mo    0.00000   -0.00337    2.34905
  3 O     2.47395    0.00115   -0.42463
  4 O    -2.47395    0.00115   -0.42463
  5 O     0.00000   -0.01691    2.33907
  6 O     0.00000    0.00151   -3.01726
  7 Mo    0.00000   -0.18125   -0.17395
  8 Mo   -0.00000    0.05479   -0.15409
  9 O     2.62290    0.01852   -0.24724
 10 O    -2.62290    0.01852   -0.24724
 11 O     0.00000   -0.03278    2.20467
 12 O     0.00000    0.00631    0.01056
 13 Mo    0.00000   -0.12210   -0.04418
 14 Mo    0.00000   -0.00167   -0.02645
 15 O    -0.00187    0.01190    0.01285
 16 O     0.00187    0.01190    0.01285
 17 O     0.00000   -0.05100    0.61504
 18 O     0.00000    0.00152   -0.01877
 19 Mo   -0.00000    0.02112    0.01078
 20 Mo    0.00000   -0.00117   -1.07283
 21 O    -0.12775    0.13155    0.19891
 22 O     0.12775    0.13155    0.19891
 23 O    -0.00000    0.01795   -0.00400
 24 O     0.00000   -0.00276    0.76670
 25 Mo    0.00000   -0.00541   -3.09928
 26 Mo    0.00000   -0.00200    2.35927
 27 O     2.47785   -0.00061   -0.42580
 28 O    -2.47785   -0.00061   -0.42580
 29 O    -0.00000    0.00734    2.32129
 30 O     0.00000   -0.01733   -2.99595
 31 Mo   -0.00000    0.25875   -0.09364
 32 Mo    0.00000   -0.01212    0.03748
 33 O     2.61276   -0.03310   -0.26653
 34 O    -2.61276   -0.03310   -0.26653
 35 O    -0.00000    0.03277    2.21850
 36 O     0.00000   -0.02206    0.02929
 37 Mo   -0.00000    0.12195   -0.08100
 38 Mo    0.00000    0.00679   -0.02729
 39 O     0.00116   -0.00792    0.01224
 40 O    -0.00116   -0.00792    0.01224
 41 O     0.00000   -0.02070    0.01436
 42 O     0.00000   -0.01124    0.02364
 43 Mo    0.00000   -0.00772    0.03447
 44 Mo   -0.00000    0.05300    0.03320
 45 O    -0.16843   -0.15841    0.10424
 46 O     0.16843   -0.15841    0.10424
 47 O     0.00000   -0.02344    0.01297
 48 O     0.00000   -0.00236    0.75939
 49 Mo   -0.00000    0.01785   -3.08367
 50 Mo   -0.00000    0.00414    2.34143
 51 O     2.47240    0.00024   -0.42741
 52 O    -2.47240    0.00024   -0.42741
 53 O    -0.00000    0.01743    2.33484
 54 O    -0.00000    0.00612   -2.99246
 55 Mo    0.00000   -0.02930    0.12825
 56 Mo    0.00000   -0.01741   -0.03255
 57 O     2.60212    0.02542   -0.27802
 58 O    -2.60212    0.02542   -0.27802
 59 O     0.00000   -0.07520    2.42836
 60 O    -0.00000    0.01508    0.02860
 61 Mo   -0.00000    0.01485   -0.01546
 62 Mo    0.00000    0.00028   -0.01770
 63 O    -0.00093    0.00209    0.00290
 64 O     0.00093    0.00209    0.00290
 65 O    -0.00000    0.03057   -0.06936
 66 O    -0.00000    0.01500    0.02089
 67 Mo   -0.00000    0.00632   -0.03948
 68 Mo   -0.00000    0.06473    0.05685
 69 O    -0.00178   -0.00758    0.01167
 70 O     0.00178   -0.00758    0.01167
 71 O     0.00000    0.00710    0.01943
 72 N     0.00000   -0.05169   -0.34236
 73 N    -0.00000    0.03814    0.17097
 74 O    -0.00000    0.01179    0.00591

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.216353   25.476551    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.315442   26.575064    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.143895   24.647393    ( 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  12:05:52  -3.82   +inf  -637.603606    3      1      
iter:   2  12:09:10  -4.60  -3.82  -637.609140    3      1      
iter:   3  12:12:27  -4.98  -3.44  -637.603965    2      1      
iter:   4  12:15:46  -5.43  -3.72  -637.604702    3      1      
iter:   5  12:19:03  -5.25  -4.07  -637.604106    3      1      
iter:   6  12:22:21  -5.89  -4.36  -637.604318    2      1      
iter:   7  12:25:38  -6.34  -4.73  -637.604238    2      1      
iter:   8  12:28:54  -6.34  -4.73  -637.604384    2      1      
iter:   9  12:32:12  -6.47  -4.85  -637.604303    2      1      
iter:  10  12:35:30  -6.84  -4.95  -637.604370    2      1      
iter:  11  12:38:48  -7.34  -4.98  -637.604436    2      1      
iter:  12  12:42:07  -7.29  -4.69  -637.604117    2      1      
iter:  13  12:45:28  -7.39  -4.50  -637.604355    2      1      
iter:  14  12:48:45  -7.81  -5.19  -637.604354    2      1      

Converged after 14 iterations.

Dipole moment: (-59.238651, -43.280937, -0.165578) |e|*Ang

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

Kinetic:       +212.418619
Potential:     -424.460436
External:        +0.000000
XC:            -437.819885
Entropy (-ST):   -1.244496
Local:          +12.879596
--------------------------
Free energy:   -638.226603
Extrapolated:  -637.604354

Fermi level: -5.01732

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.88801    0.04785
  0   319     -4.83516    0.03094
  0   320     -4.82734    0.02892
  0   321     -4.80908    0.02463

  1   318     -5.13393    0.33886
  1   319     -5.11366    0.32169
  1   320     -5.09481    0.30426
  1   321     -5.03423    0.24097



Forces in eV/Ang:
  0 O    -0.00000    0.00723    0.77379
  1 Mo    0.00000   -0.02159   -3.06287
  2 Mo    0.00000   -0.00337    2.34919
  3 O     2.47375    0.00114   -0.42439
  4 O    -2.47375    0.00114   -0.42439
  5 O     0.00000   -0.01690    2.33936
  6 O     0.00000    0.00152   -3.01782
  7 Mo    0.00000   -0.18123   -0.17400
  8 Mo   -0.00000    0.05479   -0.15395
  9 O     2.62272    0.01851   -0.24721
 10 O    -2.62272    0.01851   -0.24721
 11 O     0.00000   -0.03278    2.20429
 12 O     0.00000    0.00637    0.01062
 13 Mo    0.00000   -0.12256   -0.04428
 14 Mo    0.00000   -0.00167   -0.02672
 15 O    -0.00176    0.01191    0.01272
 16 O     0.00176    0.01191    0.01272
 17 O     0.00000   -0.05179    0.61573
 18 O     0.00000    0.00151   -0.01897
 19 Mo   -0.00000    0.02086    0.01065
 20 Mo    0.00000    0.00116   -1.07843
 21 O    -0.12772    0.13199    0.19908
 22 O     0.12772    0.13199    0.19908
 23 O    -0.00000    0.01801   -0.00393
 24 O     0.00000   -0.00277    0.76720
 25 Mo    0.00000   -0.00537   -3.09874
 26 Mo    0.00000   -0.00199    2.35943
 27 O     2.47765   -0.00061   -0.42556
 28 O    -2.47765   -0.00061   -0.42556
 29 O    -0.00000    0.00732    2.32149
 30 O     0.00000   -0.01727   -2.99649
 31 Mo   -0.00000    0.25872   -0.09372
 32 Mo    0.00000   -0.01214    0.03738
 33 O     2.61261   -0.03309   -0.26649
 34 O    -2.61261   -0.03309   -0.26649
 35 O    -0.00000    0.03277    2.21798
 36 O     0.00000   -0.02213    0.02934
 37 Mo   -0.00000    0.12255   -0.08107
 38 Mo    0.00000    0.00686   -0.02764
 39 O     0.00131   -0.00793    0.01213
 40 O    -0.00131   -0.00793    0.01213
 41 O     0.00000   -0.02095    0.01437
 42 O     0.00000   -0.01122    0.02382
 43 Mo    0.00000   -0.00742    0.03473
 44 Mo   -0.00000    0.05100    0.03582
 45 O    -0.16902   -0.15885    0.10395
 46 O     0.16902   -0.15885    0.10395
 47 O     0.00000   -0.02348    0.01291
 48 O     0.00000   -0.00236    0.75989
 49 Mo   -0.00000    0.01783   -3.08312
 50 Mo   -0.00000    0.00412    2.34158
 51 O     2.47219    0.00023   -0.42717
 52 O    -2.47219    0.00023   -0.42717
 53 O    -0.00000    0.01744    2.33511
 54 O    -0.00000    0.00606   -2.99297
 55 Mo    0.00000   -0.02931    0.12823
 56 Mo    0.00000   -0.01738   -0.03242
 57 O     2.60197    0.02541   -0.27799
 58 O    -2.60197    0.02541   -0.27799
 59 O     0.00000   -0.07518    2.42781
 60 O    -0.00000    0.01501    0.02861
 61 Mo   -0.00000    0.01489   -0.01581
 62 Mo    0.00000    0.00022   -0.01808
 63 O    -0.00078    0.00207    0.00285
 64 O     0.00078    0.00207    0.00285
 65 O    -0.00000    0.03079   -0.06961
 66 O    -0.00000    0.01497    0.02092
 67 Mo   -0.00000    0.00606   -0.03962
 68 Mo   -0.00000    0.06511    0.05698
 69 O    -0.00220   -0.00806    0.01176
 70 O     0.00220   -0.00806    0.01176
 71 O     0.00000    0.00722    0.01940
 72 N     0.00000   -0.06247   -0.34886
 73 N    -0.00000    0.01394    0.13481
 74 O    -0.00000    0.01218    0.00350

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.217680   25.475169    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.316218   26.574600    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.142614   24.647518    ( 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  -4.75   +inf  -637.603569    3      1      
iter:   2  13:09:56  -4.37  -3.44  -637.661671    2      1      
iter:   3  13:13:20  -4.56  -2.79  -637.604889    3      1      
iter:   4  13:16:45  -5.33  -3.99  -637.604760    3      1      
iter:   5  13:20:10  -5.68  -4.48  -637.604505    2      1      
iter:   6  13:23:34  -5.93  -4.48  -637.604617    3      1      
iter:   7  13:26:58  -6.14  -4.73  -637.604484    2      1      
iter:   8  13:30:21  -6.42  -4.59  -637.604554    2      1      
iter:   9  13:33:45  -6.87  -4.96  -637.604580    2      1      
iter:  10  13:37:11  -7.24  -5.11  -637.604543    2      1      
iter:  11  13:40:35  -7.32  -4.87  -637.604581    2      1      
iter:  12  13:43:31  -7.62  -5.13  -637.604662    2      1      

Converged after 12 iterations.

Dipole moment: (-59.238667, -43.279502, -0.164835) |e|*Ang

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

Kinetic:       +212.243078
Potential:     -424.316361
External:        +0.000000
XC:            -437.788074
Entropy (-ST):   -1.244412
Local:          +12.878900
--------------------------
Free energy:   -638.226868
Extrapolated:  -637.604662

Fermi level: -5.01696

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.88754    0.04781
  0   319     -4.83480    0.03094
  0   320     -4.82699    0.02892
  0   321     -4.80869    0.02462

  1   318     -5.13367    0.33894
  1   319     -5.11333    0.32172
  1   320     -5.09455    0.30435
  1   321     -5.03375    0.24083



Forces in eV/Ang:
  0 O    -0.00000    0.00724    0.77351
  1 Mo    0.00000   -0.02160   -3.06389
  2 Mo    0.00000   -0.00337    2.34797
  3 O     2.47335    0.00116   -0.42472
  4 O    -2.47335    0.00116   -0.42472
  5 O     0.00000   -0.01690    2.33920
  6 O     0.00000    0.00151   -3.01812
  7 Mo    0.00000   -0.18124   -0.17393
  8 Mo   -0.00000    0.05479   -0.15399
  9 O     2.62289    0.01851   -0.24707
 10 O    -2.62289    0.01851   -0.24707
 11 O     0.00000   -0.03277    2.20476
 12 O     0.00000    0.00627    0.01077
 13 Mo    0.00000   -0.12253   -0.04420
 14 Mo    0.00000   -0.00162   -0.02660
 15 O    -0.00173    0.01191    0.01295
 16 O     0.00173    0.01191    0.01295
 17 O     0.00000   -0.05211    0.61553
 18 O     0.00000    0.00150   -0.01885
 19 Mo   -0.00000    0.02100    0.01209
 20 Mo    0.00000    0.00182   -1.07596
 21 O    -0.12735    0.13181    0.19956
 22 O     0.12735    0.13181    0.19956
 23 O    -0.00000    0.01790   -0.00259
 24 O     0.00000   -0.00278    0.76691
 25 Mo    0.00000   -0.00538   -3.09977
 26 Mo    0.00000   -0.00200    2.35823
 27 O     2.47725   -0.00063   -0.42589
 28 O    -2.47725   -0.00063   -0.42589
 29 O    -0.00000    0.00732    2.32139
 30 O     0.00000   -0.01727   -2.99679
 31 Mo   -0.00000    0.25872   -0.09365
 32 Mo    0.00000   -0.01215    0.03743
 33 O     2.61278   -0.03309   -0.26637
 34 O    -2.61278   -0.03309   -0.26637
 35 O    -0.00000    0.03279    2.21850
 36 O     0.00000   -0.02210    0.02952
 37 Mo   -0.00000    0.12261   -0.08091
 38 Mo    0.00000    0.00685   -0.02763
 39 O     0.00133   -0.00788    0.01235
 40 O    -0.00133   -0.00788    0.01235
 41 O     0.00000   -0.02128    0.01437
 42 O     0.00000   -0.01119    0.02364
 43 Mo    0.00000   -0.00753    0.03601
 44 Mo   -0.00000    0.05018    0.04168
 45 O    -0.16843   -0.15890    0.10377
 46 O     0.16843   -0.15890    0.10377
 47 O     0.00000   -0.02342    0.01402
 48 O     0.00000   -0.00235    0.75960
 49 Mo   -0.00000    0.01785   -3.08412
 50 Mo   -0.00000    0.00415    2.34038
 51 O     2.47181    0.00024   -0.42749
 52 O    -2.47181    0.00024   -0.42749
 53 O    -0.00000    0.01744    2.33498
 54 O    -0.00000    0.00607   -2.99326
 55 Mo    0.00000   -0.02930    0.12831
 56 Mo    0.00000   -0.01737   -0.03244
 57 O     2.60213    0.02541   -0.27787
 58 O    -2.60213    0.02541   -0.27787
 59 O     0.00000   -0.07520    2.42831
 60 O    -0.00000    0.01500    0.02878
 61 Mo   -0.00000    0.01502   -0.01589
 62 Mo    0.00000    0.00014   -0.01802
 63 O    -0.00080    0.00203    0.00311
 64 O     0.00080    0.00203    0.00311
 65 O    -0.00000    0.03072   -0.06951
 66 O    -0.00000    0.01493    0.02080
 67 Mo   -0.00000    0.00584   -0.03806
 68 Mo   -0.00000    0.06586    0.05881
 69 O    -0.00300   -0.00841    0.01345
 70 O     0.00300   -0.00841    0.01345
 71 O     0.00000    0.00742    0.02075
 72 N     0.00000   -0.06084   -0.22112
 73 N     0.00000   -0.00503    0.01046
 74 O    -0.00000    0.01317   -0.00002

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.222188   25.478220    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.316577   26.580824    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.138256   24.647903    ( 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  14:00:19  -3.59   +inf  -637.608679    4      1      
iter:   2  14:03:42  -3.95  -3.07  -637.628536    4      1      
iter:   3  14:07:04  -4.40  -2.93  -637.603539    3      1      
iter:   4  14:10:25  -4.80  -3.41  -637.606373    3      1      
iter:   5  14:13:46  -5.05  -3.56  -637.602863    3      1      
iter:   6  14:17:06  -5.05  -3.86  -637.603030    3      1      
iter:   7  14:20:28  -5.39  -4.12  -637.602716    3      1      
iter:   8  14:23:52  -5.52  -4.05  -637.602880    3      1      
iter:   9  14:27:19  -5.69  -4.31  -637.602831    2      1      
iter:  10  14:30:46  -6.24  -4.55  -637.602716    2      1      
iter:  11  14:34:17  -6.32  -4.38  -637.602952    2      1      
iter:  12  14:37:46  -6.36  -4.55  -637.602740    2      1      
iter:  13  14:41:13  -6.92  -4.65  -637.602839    2      1      
iter:  14  14:44:39  -6.91  -4.81  -637.602836    2      1      
iter:  15  14:48:00  -7.29  -5.02  -637.602832    2      1      
iter:  16  14:51:14  -7.38  -5.12  -637.602864    2      1      
iter:  17  14:54:27  -7.73  -4.96  -637.602798    2      1      

Converged after 17 iterations.

Dipole moment: (-59.238616, -43.273295, -0.166570) |e|*Ang

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

Kinetic:       +211.806849
Potential:     -423.975519
External:        +0.000000
XC:            -437.692668
Entropy (-ST):   -1.244609
Local:          +12.880845
--------------------------
Free energy:   -638.225102
Extrapolated:  -637.602798

Fermi level: -5.01796

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.88888    0.04794
  0   319     -4.83586    0.03096
  0   320     -4.82781    0.02887
  0   321     -4.80956    0.02459

  1   318     -5.13452    0.33882
  1   319     -5.11442    0.32180
  1   320     -5.09529    0.30411
  1   321     -5.03506    0.24117



Forces in eV/Ang:
  0 O    -0.00000    0.00723    0.77379
  1 Mo    0.00000   -0.02163   -3.06234
  2 Mo    0.00000   -0.00337    2.35014
  3 O     2.47418    0.00117   -0.42415
  4 O    -2.47418    0.00117   -0.42415
  5 O     0.00000   -0.01691    2.33975
  6 O     0.00000    0.00152   -3.01737
  7 Mo    0.00000   -0.18122   -0.17349
  8 Mo   -0.00000    0.05481   -0.15338
  9 O     2.62270    0.01850   -0.24678
 10 O    -2.62270    0.01850   -0.24678
 11 O     0.00000   -0.03281    2.20454
 12 O     0.00000    0.00628    0.01090
 13 Mo    0.00000   -0.12267   -0.04373
 14 Mo    0.00000   -0.00167   -0.02601
 15 O    -0.00201    0.01189    0.01309
 16 O     0.00201    0.01189    0.01309
 17 O     0.00000   -0.05394    0.61674
 18 O     0.00000    0.00128   -0.01832
 19 Mo   -0.00000    0.02145    0.00859
 20 Mo    0.00000    0.00580   -1.08255
 21 O    -0.12640    0.13202    0.19705
 22 O     0.12640    0.13202    0.19705
 23 O    -0.00000    0.01828   -0.00691
 24 O     0.00000   -0.00280    0.76716
 25 Mo    0.00000   -0.00534   -3.09824
 26 Mo    0.00000   -0.00199    2.36041
 27 O     2.47808   -0.00063   -0.42532
 28 O    -2.47808   -0.00063   -0.42532
 29 O    -0.00000    0.00729    2.32186
 30 O     0.00000   -0.01730   -2.99599
 31 Mo   -0.00000    0.25872   -0.09318
 32 Mo    0.00000   -0.01220    0.03777
 33 O     2.61263   -0.03309   -0.26605
 34 O    -2.61263   -0.03309   -0.26605
 35 O    -0.00000    0.03277    2.21829
 36 O     0.00000   -0.02216    0.02971
 37 Mo   -0.00000    0.12354   -0.08014
 38 Mo    0.00000    0.00678   -0.02687
 39 O     0.00107   -0.00793    0.01227
 40 O    -0.00107   -0.00793    0.01227
 41 O     0.00000   -0.02229    0.01462
 42 O     0.00000   -0.01138    0.02377
 43 Mo    0.00000   -0.00865    0.03340
 44 Mo   -0.00000    0.04293    0.05513
 45 O    -0.16763   -0.15977    0.09987
 46 O     0.16763   -0.15977    0.09987
 47 O     0.00000   -0.02259    0.01058
 48 O     0.00000   -0.00233    0.75984
 49 Mo   -0.00000    0.01784   -3.08257
 50 Mo   -0.00000    0.00414    2.34254
 51 O     2.47264    0.00023   -0.42692
 52 O    -2.47264    0.00023   -0.42692
 53 O    -0.00000    0.01747    2.33551
 54 O    -0.00000    0.00610   -2.99248
 55 Mo    0.00000   -0.02933    0.12874
 56 Mo    0.00000   -0.01733   -0.03195
 57 O     2.60198    0.02540   -0.27755
 58 O    -2.60198    0.02540   -0.27755
 59 O     0.00000   -0.07518    2.42800
 60 O    -0.00000    0.01478    0.02891
 61 Mo   -0.00000    0.01515   -0.01595
 62 Mo    0.00000    0.00033   -0.01726
 63 O    -0.00102    0.00207    0.00305
 64 O     0.00102    0.00207    0.00305
 65 O    -0.00000    0.03088   -0.06815
 66 O    -0.00000    0.01494    0.02125
 67 Mo   -0.00000    0.00605   -0.04163
 68 Mo   -0.00000    0.06835    0.05466
 69 O    -0.00519   -0.01064    0.01449
 70 O     0.00519   -0.01064    0.01449
 71 O     0.00000    0.00711    0.01729
 72 N     0.00000   -0.05405    0.16417
 73 N     0.00000   -0.06060   -0.42544
 74 O    -0.00000    0.03616   -0.01823

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.225151   25.482030    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.316607   26.586966    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.135316   24.648131    ( 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  15:10:57  -3.73   +inf  -637.619888    3      1      
iter:   2  15:14:20  -3.53  -3.04  -637.881520    3      1      
iter:   3  15:17:43  -3.92  -2.36  -637.605212    3      1      
iter:   4  15:21:06  -4.33  -3.36  -637.601152    3      1      
iter:   5  15:24:29  -4.89  -4.02  -637.600238    3      1      
iter:   6  15:27:53  -5.00  -4.05  -637.600238    3      1      
iter:   7  15:31:17  -5.35  -4.29  -637.600075    3      1      
iter:   8  15:34:42  -5.58  -4.19  -637.600246    3      1      
iter:   9  15:38:07  -5.79  -4.65  -637.600105    3      1      
iter:  10  15:41:31  -6.05  -4.41  -637.600168    2      1      
iter:  11  15:44:52  -6.44  -4.62  -637.600281    2      1      
iter:  12  15:48:13  -6.65  -4.54  -637.600027    2      1      
iter:  13  15:51:34  -6.77  -4.61  -637.600182    2      1      
iter:  14  15:54:55  -7.17  -4.87  -637.600123    2      1      
iter:  15  15:58:07  -7.29  -4.81  -637.600213    2      1      
iter:  16  16:01:10  -7.45  -5.09  -637.600165    2      1      

Converged after 16 iterations.

Dipole moment: (-59.238629, -43.270670, -0.166282) |e|*Ang

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

Kinetic:       +211.438440
Potential:     -423.679183
External:        +0.000000
XC:            -437.619576
Entropy (-ST):   -1.244568
Local:          +12.882438
--------------------------
Free energy:   -638.222449
Extrapolated:  -637.600165

Fermi level: -5.01766

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.88862    0.04795
  0   319     -4.83559    0.03097
  0   320     -4.82732    0.02883
  0   321     -4.80913    0.02456

  1   318     -5.13425    0.33884
  1   319     -5.11422    0.32188
  1   320     -5.09499    0.30410
  1   321     -5.03480    0.24122



Forces in eV/Ang:
  0 O    -0.00000    0.00724    0.77390
  1 Mo    0.00000   -0.02167   -3.06247
  2 Mo    0.00000   -0.00337    2.35005
  3 O     2.47417    0.00116   -0.42410
  4 O    -2.47417    0.00116   -0.42410
  5 O     0.00000   -0.01693    2.33967
  6 O     0.00000    0.00152   -3.01784
  7 Mo    0.00000   -0.18120   -0.17340
  8 Mo   -0.00000    0.05481   -0.15292
  9 O     2.62298    0.01848   -0.24672
 10 O    -2.62298    0.01848   -0.24672
 11 O     0.00000   -0.03281    2.20477
 12 O     0.00000    0.00624    0.01122
 13 Mo    0.00000   -0.12278   -0.04350
 14 Mo    0.00000   -0.00166   -0.02590
 15 O    -0.00188    0.01189    0.01342
 16 O     0.00188    0.01189    0.01342
 17 O     0.00000   -0.05503    0.61690
 18 O     0.00000    0.00140   -0.01884
 19 Mo   -0.00000    0.02088    0.00983
 20 Mo   -0.00000    0.00942   -1.08601
 21 O    -0.12663    0.13235    0.19796
 22 O     0.12663    0.13235    0.19796
 23 O    -0.00000    0.01877   -0.00686
 24 O     0.00000   -0.00281    0.76725
 25 Mo    0.00000   -0.00530   -3.09840
 26 Mo    0.00000   -0.00199    2.36032
 27 O     2.47807   -0.00063   -0.42527
 28 O    -2.47807   -0.00063   -0.42527
 29 O    -0.00000    0.00730    2.32183
 30 O     0.00000   -0.01730   -2.99649
 31 Mo   -0.00000    0.25866   -0.09310
 32 Mo    0.00000   -0.01223    0.03797
 33 O     2.61295   -0.03307   -0.26599
 34 O    -2.61295   -0.03307   -0.26599
 35 O    -0.00000    0.03274    2.21840
 36 O     0.00000   -0.02226    0.02997
 37 Mo   -0.00000    0.12418   -0.07950
 38 Mo    0.00000    0.00677   -0.02631
 39 O     0.00130   -0.00801    0.01254
 40 O    -0.00130   -0.00801    0.01254
 41 O     0.00000   -0.02320    0.01456
 42 O     0.00000   -0.01120    0.02371
 43 Mo    0.00000   -0.00767    0.03531
 44 Mo   -0.00000    0.03851    0.06514
 45 O    -0.16755   -0.16025    0.09903
 46 O     0.16755   -0.16025    0.09903
 47 O     0.00000   -0.02153    0.01063
 48 O     0.00000   -0.00233    0.75992
 49 Mo   -0.00000    0.01785   -3.08268
 50 Mo   -0.00000    0.00413    2.34244
 51 O     2.47264    0.00023   -0.42686
 52 O    -2.47264    0.00023   -0.42686
 53 O    -0.00000    0.01749    2.33545
 54 O    -0.00000    0.00609   -2.99296
 55 Mo    0.00000   -0.02930    0.12877
 56 Mo    0.00000   -0.01728   -0.03159
 57 O     2.60224    0.02539   -0.27750
 58 O    -2.60224    0.02539   -0.27750
 59 O     0.00000   -0.07515    2.42812
 60 O    -0.00000    0.01472    0.02920
 61 Mo   -0.00000    0.01526   -0.01597
 62 Mo    0.00000    0.00032   -0.01706
 63 O    -0.00089    0.00212    0.00339
 64 O     0.00089    0.00212    0.00339
 65 O    -0.00000    0.03088   -0.06820
 66 O    -0.00000    0.01469    0.02108
 67 Mo   -0.00000    0.00483   -0.03977
 68 Mo   -0.00000    0.06968    0.05623
 69 O    -0.00677   -0.01184    0.01682
 70 O     0.00677   -0.01184    0.01682
 71 O     0.00000    0.00659    0.01750
 72 N     0.00000   -0.02482    0.42827
 73 N     0.00000   -0.09261   -0.74258
 74 O    -0.00000    0.03238   -0.02479

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.218840   25.484364    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.318224   26.584824    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.140428   24.647790    ( 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  16:19:04  -3.57   +inf  -637.610437    4      1      
iter:   2  16:22:19  -4.02  -3.28  -637.633662    3      1      
iter:   3  16:25:46  -4.25  -2.90  -637.606076    3      1      
iter:   4  16:29:12  -4.70  -3.09  -637.603308    3      1      
iter:   5  16:32:36  -4.98  -3.92  -637.603326    3      1      
iter:   6  16:35:58  -4.91  -3.86  -637.602475    3      1      
iter:   7  16:39:20  -5.11  -4.04  -637.602792    3      1      
iter:   8  16:42:45  -5.26  -3.95  -637.602055    3      1      
iter:   9  16:46:08  -5.50  -4.24  -637.601939    2      1      
iter:  10  16:49:30  -6.14  -4.49  -637.602123    2      1      
iter:  11  16:52:54  -6.39  -4.30  -637.601847    2      1      
iter:  12  16:56:18  -6.43  -4.57  -637.601944    2      1      
iter:  13  16:59:42  -6.78  -4.73  -637.601856    2      1      
iter:  14  17:03:03  -6.95  -4.66  -637.601887    2      1      
iter:  15  17:06:25  -6.95  -4.96  -637.601932    2      1      
iter:  16  17:09:46  -7.33  -4.97  -637.601801    2      1      
iter:  17  17:12:58  -7.61  -4.77  -637.601910    2      1      

Converged after 17 iterations.

Dipole moment: (-59.238655, -43.275229, -0.166615) |e|*Ang

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

Kinetic:       +212.046738
Potential:     -424.160085
External:        +0.000000
XC:            -437.747068
Entropy (-ST):   -1.244545
Local:          +12.880777
--------------------------
Free energy:   -638.224183
Extrapolated:  -637.601910

Fermi level: -5.01829

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.88911    0.04790
  0   319     -4.83615    0.03095
  0   320     -4.82824    0.02890
  0   321     -4.80993    0.02460

  1   318     -5.13489    0.33885
  1   319     -5.11472    0.32177
  1   320     -5.09572    0.30419
  1   321     -5.03527    0.24104



Forces in eV/Ang:
  0 O    -0.00000    0.00723    0.77327
  1 Mo    0.00000   -0.02164   -3.06371
  2 Mo    0.00000   -0.00337    2.34819
  3 O     2.47388    0.00116   -0.42482
  4 O    -2.47388    0.00116   -0.42482
  5 O     0.00000   -0.01692    2.33959
  6 O     0.00000    0.00151   -3.01777
  7 Mo    0.00000   -0.18123   -0.17362
  8 Mo   -0.00000    0.05481   -0.15349
  9 O     2.62285    0.01851   -0.24693
 10 O    -2.62285    0.01851   -0.24693
 11 O     0.00000   -0.03280    2.20436
 12 O     0.00000    0.00628    0.01091
 13 Mo    0.00000   -0.12305   -0.04417
 14 Mo    0.00000   -0.00163   -0.02659
 15 O    -0.00179    0.01191    0.01271
 16 O     0.00179    0.01191    0.01271
 17 O     0.00000   -0.05290    0.61609
 18 O     0.00000    0.00166   -0.01935
 19 Mo   -0.00000    0.02127    0.01282
 20 Mo    0.00000    0.00396   -1.08864
 21 O    -0.12804    0.13221    0.20240
 22 O     0.12804    0.13221    0.20240
 23 O    -0.00000    0.01827   -0.00462
 24 O     0.00000   -0.00279    0.76662
 25 Mo    0.00000   -0.00531   -3.09962
 26 Mo    0.00000   -0.00200    2.35843
 27 O     2.47778   -0.00063   -0.42599
 28 O    -2.47778   -0.00063   -0.42599
 29 O    -0.00000    0.00729    2.32170
 30 O     0.00000   -0.01732   -2.99644
 31 Mo   -0.00000    0.25871   -0.09334
 32 Mo    0.00000   -0.01221    0.03769
 33 O     2.61277   -0.03309   -0.26622
 34 O    -2.61277   -0.03309   -0.26622
 35 O    -0.00000    0.03275    2.21811
 36 O     0.00000   -0.02225    0.02968
 37 Mo   -0.00000    0.12361   -0.08076
 38 Mo    0.00000    0.00679   -0.02750
 39 O     0.00131   -0.00796    0.01209
 40 O    -0.00131   -0.00796    0.01209
 41 O     0.00000   -0.02202    0.01415
 42 O     0.00000   -0.01141    0.02367
 43 Mo    0.00000   -0.00792    0.03730
 44 Mo   -0.00000    0.04341    0.05405
 45 O    -0.16849   -0.15973    0.10485
 46 O     0.16849   -0.15973    0.10485
 47 O     0.00000   -0.02282    0.01383
 48 O     0.00000   -0.00234    0.75932
 49 Mo   -0.00000    0.01783   -3.08395
 50 Mo   -0.00000    0.00414    2.34058
 51 O     2.47235    0.00023   -0.42759
 52 O    -2.47235    0.00023   -0.42759
 53 O    -0.00000    0.01747    2.33534
 54 O    -0.00000    0.00612   -2.99291
 55 Mo    0.00000   -0.02930    0.12866
 56 Mo    0.00000   -0.01731   -0.03207
 57 O     2.60211    0.02540   -0.27771
 58 O    -2.60211    0.02540   -0.27771
 59 O     0.00000   -0.07516    2.42793
 60 O    -0.00000    0.01497    0.02888
 61 Mo   -0.00000    0.01511   -0.01621
 62 Mo    0.00000    0.00027   -0.01813
 63 O    -0.00090    0.00208    0.00277
 64 O     0.00090    0.00208    0.00277
 65 O    -0.00000    0.03075   -0.07069
 66 O    -0.00000    0.01496    0.02079
 67 Mo   -0.00000    0.00575   -0.03782
 68 Mo   -0.00000    0.06696    0.05809
 69 O    -0.00414   -0.00938    0.01626
 70 O     0.00414   -0.00938    0.01626
 71 O     0.00000    0.00688    0.01999
 72 N     0.00000   -0.05150   -0.08762
 73 N     0.00000   -0.04593   -0.19466
 74 O    -0.00000    0.02678   -0.01477

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.217914   25.488657    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.319592   26.591350    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.140557   24.647770    ( 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  17:27:19  -3.74   +inf  -637.610835    3      1      
iter:   2  17:30:39  -3.81  -3.16  -637.709761    3      1      
iter:   3  17:34:01  -4.11  -2.55  -637.608368    3      1      
iter:   4  17:37:22  -4.49  -3.24  -637.600668    3      1      
iter:   5  17:40:44  -5.00  -4.05  -637.599835    3      1      
iter:   6  17:44:07  -5.09  -4.03  -637.599901    3      1      
iter:   7  17:47:29  -5.44  -4.26  -637.599675    3      1      
iter:   8  17:50:47  -5.53  -4.15  -637.600141    3      1      
iter:   9  17:54:15  -5.96  -4.27  -637.599680    3      1      
iter:  10  17:57:43  -6.13  -4.28  -637.599720    2      1      
iter:  11  18:01:08  -6.63  -4.59  -637.599870    2      1      
iter:  12  18:04:33  -6.55  -4.56  -637.599733    3      1      
iter:  13  18:07:56  -6.67  -4.83  -637.599788    2      1      
iter:  14  18:11:22  -6.88  -4.86  -637.599758    2      1      
iter:  15  18:14:30  -6.98  -4.94  -637.599986    2      1      
iter:  16  18:17:37  -7.41  -4.52  -637.599770    2      1      

Converged after 16 iterations.

Dipole moment: (-59.238645, -43.275928, -0.167429) |e|*Ang

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

Kinetic:       +211.684488
Potential:     -423.879244
External:        +0.000000
XC:            -437.665380
Entropy (-ST):   -1.244571
Local:          +12.882652
--------------------------
Free energy:   -638.222056
Extrapolated:  -637.599770

Fermi level: -5.01878

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.88973    0.04795
  0   319     -4.83670    0.03096
  0   320     -4.82856    0.02886
  0   321     -4.81037    0.02459

  1   318     -5.13536    0.33883
  1   319     -5.11530    0.32185
  1   320     -5.09607    0.30406
  1   321     -5.03591    0.24120



Forces in eV/Ang:
  0 O    -0.00000    0.00722    0.77389
  1 Mo    0.00000   -0.02166   -3.06224
  2 Mo    0.00000   -0.00337    2.35021
  3 O     2.47423    0.00117   -0.42398
  4 O    -2.47423    0.00117   -0.42398
  5 O     0.00000   -0.01693    2.33990
  6 O     0.00000    0.00151   -3.01752
  7 Mo    0.00000   -0.18120   -0.17322
  8 Mo   -0.00000    0.05480   -0.15306
  9 O     2.62290    0.01848   -0.24658
 10 O    -2.62290    0.01848   -0.24658
 11 O     0.00000   -0.03281    2.20511
 12 O     0.00000    0.00637    0.01159
 13 Mo    0.00000   -0.12329   -0.04351
 14 Mo    0.00000   -0.00166   -0.02616
 15 O    -0.00190    0.01189    0.01351
 16 O     0.00190    0.01189    0.01351
 17 O     0.00000   -0.05313    0.61763
 18 O     0.00000    0.00146   -0.01912
 19 Mo   -0.00000    0.02057    0.01113
 20 Mo    0.00000    0.00451   -1.09086
 21 O    -0.12802    0.13269    0.19853
 22 O     0.12802    0.13269    0.19853
 23 O    -0.00000    0.01842   -0.00618
 24 O     0.00000   -0.00280    0.76724
 25 Mo    0.00000   -0.00529   -3.09814
 26 Mo    0.00000   -0.00199    2.36047
 27 O     2.47813   -0.00063   -0.42516
 28 O    -2.47813   -0.00063   -0.42516
 29 O    -0.00000    0.00728    2.32200
 30 O     0.00000   -0.01730   -2.99618
 31 Mo   -0.00000    0.25866   -0.09290
 32 Mo    0.00000   -0.01221    0.03792
 33 O     2.61285   -0.03308   -0.26586
 34 O    -2.61285   -0.03308   -0.26586
 35 O    -0.00000    0.03273    2.21874
 36 O     0.00000   -0.02236    0.03020
 37 Mo   -0.00000    0.12405   -0.08018
 38 Mo    0.00000    0.00681   -0.02650
 39 O     0.00120   -0.00800    0.01273
 40 O    -0.00120   -0.00800    0.01273
 41 O     0.00000   -0.02211    0.01452
 42 O     0.00000   -0.01124    0.02376
 43 Mo    0.00000   -0.00720    0.03586
 44 Mo   -0.00000    0.04441    0.05334
 45 O    -0.16908   -0.16003    0.10172
 46 O     0.16908   -0.16003    0.10172
 47 O     0.00000   -0.02190    0.01087
 48 O     0.00000   -0.00232    0.75993
 49 Mo   -0.00000    0.01783   -3.08245
 50 Mo   -0.00000    0.00414    2.34261
 51 O     2.47270    0.00023   -0.42675
 52 O    -2.47270    0.00023   -0.42675
 53 O    -0.00000    0.01748    2.33567
 54 O    -0.00000    0.00609   -2.99263
 55 Mo    0.00000   -0.02928    0.12896
 56 Mo    0.00000   -0.01729   -0.03181
 57 O     2.60215    0.02542   -0.27737
 58 O    -2.60215    0.02542   -0.27737
 59 O     0.00000   -0.07515    2.42852
 60 O    -0.00000    0.01496    0.02954
 61 Mo   -0.00000    0.01495   -0.01568
 62 Mo    0.00000    0.00029   -0.01738
 63 O    -0.00096    0.00213    0.00345
 64 O     0.00096    0.00213    0.00345
 65 O    -0.00000    0.03093   -0.06852
 66 O    -0.00000    0.01498    0.02127
 67 Mo   -0.00000    0.00541   -0.03817
 68 Mo   -0.00000    0.06703    0.05716
 69 O    -0.00424   -0.00956    0.01301
 70 O     0.00424   -0.00956    0.01301
 71 O     0.00000    0.00610    0.01746
 72 N     0.00000   -0.03394    0.28955
 73 N     0.00000   -0.07539   -0.57085
 74 O    -0.00000    0.02474   -0.01342

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.215949   25.493443    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.321270   26.597654    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.141489   24.647692    ( 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  18:31:12  -3.69   +inf  -637.624735    3      1      
iter:   2  18:34:35  -3.38  -2.95  -638.023597    3      1      
iter:   3  18:37:59  -3.66  -2.27  -637.604178    3      1      
iter:   4  18:41:24  -4.09  -3.28  -637.598366    3      1      
iter:   5  18:44:50  -4.68  -4.01  -637.597523    3      1      
iter:   6  18:48:15  -4.87  -4.14  -637.597496    3      1      
iter:   7  18:51:40  -5.25  -4.36  -637.597337    3      1      
iter:   8  18:54:59  -5.51  -4.24  -637.597556    2      1      
iter:   9  18:58:17  -5.81  -4.59  -637.597253    3      1      
iter:  10  19:01:30  -6.02  -4.28  -637.597390    2      1      
iter:  11  19:04:46  -6.43  -4.73  -637.597519    2      1      
iter:  12  19:08:11  -6.57  -4.52  -637.597356    2      1      
iter:  13  19:11:30  -6.64  -4.83  -637.597390    2      1      
iter:  14  19:14:29  -6.96  -4.94  -637.597402    2      1      
iter:  15  19:17:27  -7.02  -5.04  -637.597623    2      1      
iter:  16  19:20:27  -7.44  -4.53  -637.597369    2      1      

Converged after 16 iterations.

Dipole moment: (-59.238642, -43.276892, -0.167763) |e|*Ang

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

Kinetic:       +211.386405
Potential:     -423.641822
External:        +0.000000
XC:            -437.603626
Entropy (-ST):   -1.244633
Local:          +12.883991
--------------------------
Free energy:   -638.219686
Extrapolated:  -637.597369

Fermi level: -5.01897

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.89004    0.04799
  0   319     -4.83687    0.03096
  0   320     -4.82885    0.02888
  0   321     -4.81053    0.02458

  1   318     -5.13550    0.33879
  1   319     -5.11553    0.32188
  1   320     -5.09617    0.30397
  1   321     -5.03619    0.24130



Forces in eV/Ang:
  0 O    -0.00000    0.00722    0.77368
  1 Mo    0.00000   -0.02167   -3.06199
  2 Mo    0.00000   -0.00338    2.35055
  3 O     2.47449    0.00116   -0.42386
  4 O    -2.47449    0.00116   -0.42386
  5 O     0.00000   -0.01694    2.34028
  6 O     0.00000    0.00151   -3.01730
  7 Mo    0.00000   -0.18121   -0.17301
  8 Mo   -0.00000    0.05477   -0.15266
  9 O     2.62285    0.01849   -0.24633
 10 O    -2.62285    0.01849   -0.24633
 11 O     0.00000   -0.03281    2.20498
 12 O     0.00000    0.00648    0.01170
 13 Mo    0.00000   -0.12369   -0.04323
 14 Mo    0.00000   -0.00170   -0.02563
 15 O    -0.00208    0.01191    0.01364
 16 O     0.00208    0.01191    0.01364
 17 O     0.00000   -0.05283    0.61795
 18 O     0.00000    0.00144   -0.01906
 19 Mo   -0.00000    0.02095    0.01138
 20 Mo    0.00000    0.00337   -1.09565
 21 O    -0.12797    0.13272    0.19922
 22 O     0.12797    0.13272    0.19922
 23 O    -0.00000    0.01822   -0.00718
 24 O     0.00000   -0.00280    0.76701
 25 Mo    0.00000   -0.00526   -3.09790
 26 Mo    0.00000   -0.00198    2.36082
 27 O     2.47840   -0.00063   -0.42504
 28 O    -2.47840   -0.00063   -0.42504
 29 O    -0.00000    0.00728    2.32231
 30 O     0.00000   -0.01733   -2.99593
 31 Mo   -0.00000    0.25867   -0.09263
 32 Mo    0.00000   -0.01220    0.03826
 33 O     2.61283   -0.03310   -0.26559
 34 O    -2.61283   -0.03310   -0.26559
 35 O    -0.00000    0.03271    2.21861
 36 O     0.00000   -0.02244    0.03034
 37 Mo   -0.00000    0.12437   -0.08018
 38 Mo    0.00000    0.00673   -0.02612
 39 O     0.00102   -0.00802    0.01279
 40 O    -0.00102   -0.00802    0.01279
 41 O     0.00000   -0.02198    0.01430
 42 O     0.00000   -0.01130    0.02360
 43 Mo    0.00000   -0.00800    0.03580
 44 Mo   -0.00000    0.04516    0.05148
 45 O    -0.16923   -0.16018    0.10247
 46 O     0.16923   -0.16018    0.10247
 47 O     0.00000   -0.02170    0.01064
 48 O     0.00000   -0.00232    0.75971
 49 Mo   -0.00000    0.01783   -3.08221
 50 Mo   -0.00000    0.00414    2.34294
 51 O     2.47297    0.00024   -0.42663
 52 O    -2.47297    0.00024   -0.42663
 53 O    -0.00000    0.01749    2.33602
 54 O    -0.00000    0.00612   -2.99240
 55 Mo    0.00000   -0.02928    0.12917
 56 Mo    0.00000   -0.01726   -0.03147
 57 O     2.60214    0.02543   -0.27708
 58 O    -2.60214    0.02543   -0.27708
 59 O     0.00000   -0.07515    2.42840
 60 O    -0.00000    0.01497    0.02970
 61 Mo   -0.00000    0.01488   -0.01556
 62 Mo    0.00000    0.00045   -0.01710
 63 O    -0.00101    0.00217    0.00346
 64 O     0.00101    0.00217    0.00346
 65 O    -0.00000    0.03105   -0.06883
 66 O    -0.00000    0.01507    0.02143
 67 Mo   -0.00000    0.00626   -0.03811
 68 Mo   -0.00000    0.06689    0.05720
 69 O    -0.00342   -0.00906    0.01236
 70 O     0.00342   -0.00906    0.01236
 71 O     0.00000    0.00576    0.01682
 72 N     0.00000   -0.00542    0.54227
 73 N     0.00000   -0.09547   -0.80967
 74 O    -0.00000    0.02000   -0.01079

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.213983   25.498288    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.323026   26.603947    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.142436   24.647602    ( 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  19:33:30  -3.68   +inf  -637.636443    3      1      
iter:   2  19:36:47  -3.18  -2.85  -638.324777    3      1      
iter:   3  19:40:03  -3.46  -2.15  -637.600994    3      1      
iter:   4  19:43:20  -3.94  -3.30  -637.595676    3      1      
iter:   5  19:46:44  -4.55  -3.95  -637.594828    3      1      
iter:   6  19:50:09  -4.77  -4.13  -637.594652    3      1      
iter:   7  19:53:27  -5.09  -4.33  -637.594493    3      1      
iter:   8  19:56:47  -5.39  -4.27  -637.594611    3      1      
iter:   9  20:00:06  -5.71  -4.56  -637.594423    3      1      
iter:  10  20:03:27  -5.88  -4.42  -637.594614    2      1      
iter:  11  20:06:46  -6.18  -4.69  -637.594542    2      1      
iter:  12  20:10:07  -6.59  -4.71  -637.594504    2      1      
iter:  13  20:13:30  -6.63  -4.59  -637.594527    2      1      
iter:  14  20:16:36  -6.98  -4.92  -637.594494    2      1      
iter:  15  20:19:36  -7.13  -4.86  -637.594616    2      1      
iter:  16  20:22:17  -7.42  -4.96  -637.594512    2      1      

Converged after 16 iterations.

Dipole moment: (-59.238643, -43.278131, -0.167809) |e|*Ang

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

Kinetic:       +211.105799
Potential:     -423.419041
External:        +0.000000
XC:            -437.544451
Entropy (-ST):   -1.244625
Local:          +12.885493
--------------------------
Free energy:   -638.216824
Extrapolated:  -637.594512

Fermi level: -5.01904

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.89008    0.04798
  0   319     -4.83694    0.03096
  0   320     -4.82895    0.02889
  0   321     -4.81063    0.02459

  1   318     -5.13558    0.33880
  1   319     -5.11558    0.32186
  1   320     -5.09625    0.30398
  1   321     -5.03624    0.24128



Forces in eV/Ang:
  0 O    -0.00000    0.00722    0.77384
  1 Mo    0.00000   -0.02169   -3.06218
  2 Mo    0.00000   -0.00337    2.35051
  3 O     2.47440    0.00116   -0.42386
  4 O    -2.47440    0.00116   -0.42386
  5 O     0.00000   -0.01694    2.34016
  6 O     0.00000    0.00151   -3.01749
  7 Mo    0.00000   -0.18118   -0.17332
  8 Mo   -0.00000    0.05476   -0.15275
  9 O     2.62284    0.01849   -0.24653
 10 O    -2.62284    0.01849   -0.24653
 11 O     0.00000   -0.03279    2.20462
 12 O     0.00000    0.00652    0.01146
 13 Mo    0.00000   -0.12404   -0.04357
 14 Mo    0.00000   -0.00171   -0.02612
 15 O    -0.00205    0.01193    0.01327
 16 O     0.00205    0.01193    0.01327
 17 O     0.00000   -0.05256    0.61818
 18 O     0.00000    0.00146   -0.01964
 19 Mo   -0.00000    0.02093    0.01202
 20 Mo    0.00000    0.00263   -1.10081
 21 O    -0.12856    0.13298    0.19964
 22 O     0.12856    0.13298    0.19964
 23 O    -0.00000    0.01830   -0.00747
 24 O     0.00000   -0.00280    0.76716
 25 Mo    0.00000   -0.00524   -3.09808
 26 Mo    0.00000   -0.00198    2.36078
 27 O     2.47830   -0.00063   -0.42504
 28 O    -2.47830   -0.00063   -0.42504
 29 O    -0.00000    0.00726    2.32220
 30 O     0.00000   -0.01732   -2.99612
 31 Mo   -0.00000    0.25865   -0.09294
 32 Mo    0.00000   -0.01221    0.03808
 33 O     2.61283   -0.03309   -0.26579
 34 O    -2.61283   -0.03309   -0.26579
 35 O    -0.00000    0.03271    2.21824
 36 O     0.00000   -0.02253    0.03013
 37 Mo   -0.00000    0.12463   -0.08071
 38 Mo    0.00000    0.00680   -0.02653
 39 O     0.00105   -0.00805    0.01244
 40 O    -0.00105   -0.00805    0.01244
 41 O     0.00000   -0.02186    0.01383
 42 O     0.00000   -0.01126    0.02334
 43 Mo    0.00000   -0.00782    0.03660
 44 Mo   -0.00000    0.04636    0.04969
 45 O    -0.16975   -0.16038    0.10310
 46 O     0.16975   -0.16038    0.10310
 47 O     0.00000   -0.02182    0.01076
 48 O     0.00000   -0.00232    0.75986
 49 Mo   -0.00000    0.01782   -3.08239
 50 Mo   -0.00000    0.00413    2.34290
 51 O     2.47286    0.00024   -0.42663
 52 O    -2.47286    0.00024   -0.42663
 53 O    -0.00000    0.01750    2.33591
 54 O    -0.00000    0.00610   -2.99260
 55 Mo    0.00000   -0.02929    0.12892
 56 Mo    0.00000   -0.01724   -0.03161
 57 O     2.60214    0.02543   -0.27728
 58 O    -2.60214    0.02543   -0.27728
 59 O     0.00000   -0.07516    2.42805
 60 O    -0.00000    0.01506    0.02947
 61 Mo   -0.00000    0.01485   -0.01599
 62 Mo    0.00000    0.00038   -0.01759
 63 O    -0.00102    0.00217    0.00308
 64 O     0.00102    0.00217    0.00308
 65 O    -0.00000    0.03115   -0.06929
 66 O    -0.00000    0.01510    0.02116
 67 Mo   -0.00000    0.00626   -0.03717
 68 Mo   -0.00000    0.06646    0.05746
 69 O    -0.00305   -0.00858    0.01169
 70 O     0.00305   -0.00858    0.01169
 71 O     0.00000    0.00556    0.01664
 72 N    -0.00000    0.03727    0.73803
 73 N     0.00000   -0.13287   -1.03218
 74 O    -0.00000    0.01549   -0.00757

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.212246   25.503111    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.324792   26.610308    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.143550   24.647421    ( 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  20:37:50  -3.69   +inf  -637.626068    3      1      
iter:   2  20:41:14  -3.26  -2.90  -638.177441    3      1      
iter:   3  20:44:35  -3.62  -2.20  -637.596854    3      1      
iter:   4  20:47:58  -4.09  -3.32  -637.592181    3      1      
iter:   5  20:51:23  -4.67  -3.96  -637.591276    3      1      
iter:   6  20:54:44  -4.85  -4.14  -637.591170    3      1      
iter:   7  20:58:05  -5.18  -4.34  -637.591019    3      1      
iter:   8  21:01:27  -5.48  -4.25  -637.591132    3      1      
iter:   9  21:04:46  -5.73  -4.56  -637.590991    3      1      
iter:  10  21:08:08  -5.92  -4.42  -637.591105    2      1      
iter:  11  21:11:28  -6.34  -4.67  -637.591190    2      1      
iter:  12  21:14:48  -6.61  -4.54  -637.590917    2      1      
iter:  13  21:18:09  -6.71  -4.59  -637.591063    2      1      
iter:  14  21:21:28  -7.04  -4.94  -637.591022    2      1      
iter:  15  21:24:46  -7.16  -4.82  -637.591095    2      1      
iter:  16  21:27:55  -7.42  -5.18  -637.591043    2      1      

Converged after 16 iterations.

Dipole moment: (-59.238640, -43.279134, -0.167838) |e|*Ang

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

Kinetic:       +210.831320
Potential:     -423.201672
External:        +0.000000
XC:            -437.484990
Entropy (-ST):   -1.244623
Local:          +12.886611
--------------------------
Free energy:   -638.213354
Extrapolated:  -637.591043

Fermi level: -5.01906

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.89011    0.04799
  0   319     -4.83695    0.03096
  0   320     -4.82896    0.02889
  0   321     -4.81063    0.02458

  1   318     -5.13560    0.33881
  1   319     -5.11564    0.32190
  1   320     -5.09624    0.30395
  1   321     -5.03627    0.24129



Forces in eV/Ang:
  0 O    -0.00000    0.00722    0.77387
  1 Mo    0.00000   -0.02170   -3.06238
  2 Mo    0.00000   -0.00337    2.35036
  3 O     2.47439    0.00116   -0.42396
  4 O    -2.47439    0.00116   -0.42396
  5 O     0.00000   -0.01694    2.33997
  6 O     0.00000    0.00151   -3.01776
  7 Mo    0.00000   -0.18118   -0.17336
  8 Mo   -0.00000    0.05477   -0.15288
  9 O     2.62295    0.01849   -0.24662
 10 O    -2.62295    0.01849   -0.24662
 11 O     0.00000   -0.03279    2.20466
 12 O     0.00000    0.00652    0.01159
 13 Mo    0.00000   -0.12445   -0.04320
 14 Mo    0.00000   -0.00173   -0.02583
 15 O    -0.00201    0.01191    0.01338
 16 O     0.00201    0.01191    0.01338
 17 O     0.00000   -0.05230    0.61887
 18 O     0.00000    0.00147   -0.01948
 19 Mo   -0.00000    0.02115    0.01240
 20 Mo    0.00000    0.00196   -1.10588
 21 O    -0.12897    0.13311    0.19996
 22 O     0.12897    0.13311    0.19996
 23 O    -0.00000    0.01828   -0.00840
 24 O     0.00000   -0.00281    0.76718
 25 Mo    0.00000   -0.00521   -3.09828
 26 Mo    0.00000   -0.00198    2.36063
 27 O     2.47829   -0.00063   -0.42514
 28 O    -2.47829   -0.00063   -0.42514
 29 O    -0.00000    0.00726    2.32203
 30 O     0.00000   -0.01733   -2.99639
 31 Mo   -0.00000    0.25865   -0.09297
 32 Mo    0.00000   -0.01222    0.03796
 33 O     2.61293   -0.03308   -0.26589
 34 O    -2.61293   -0.03308   -0.26589
 35 O    -0.00000    0.03271    2.21829
 36 O     0.00000   -0.02259    0.03029
 37 Mo   -0.00000    0.12502   -0.08050
 38 Mo    0.00000    0.00678   -0.02618
 39 O     0.00107   -0.00804    0.01254
 40 O    -0.00107   -0.00804    0.01254
 41 O     0.00000   -0.02171    0.01363
 42 O     0.00000   -0.01133    0.02324
 43 Mo    0.00000   -0.00805    0.03691
 44 Mo   -0.00000    0.04794    0.04311
 45 O    -0.17019   -0.16050    0.10374
 46 O     0.17019   -0.16050    0.10374
 47 O     0.00000   -0.02180    0.01045
 48 O     0.00000   -0.00232    0.75989
 49 Mo   -0.00000    0.01781   -3.08259
 50 Mo   -0.00000    0.00413    2.34274
 51 O     2.47286    0.00023   -0.42672
 52 O    -2.47286    0.00023   -0.42672
 53 O    -0.00000    0.01750    2.33571
 54 O    -0.00000    0.00610   -2.99286
 55 Mo    0.00000   -0.02929    0.12886
 56 Mo    0.00000   -0.01722   -0.03179
 57 O     2.60225    0.02542   -0.27737
 58 O    -2.60225    0.02542   -0.27737
 59 O     0.00000   -0.07516    2.42814
 60 O    -0.00000    0.01516    0.02966
 61 Mo   -0.00000    0.01470   -0.01565
 62 Mo    0.00000    0.00043   -0.01736
 63 O    -0.00102    0.00220    0.00314
 64 O     0.00102    0.00220    0.00314
 65 O    -0.00000    0.03125   -0.06913
 66 O    -0.00000    0.01521    0.02120
 67 Mo   -0.00000    0.00661   -0.03661
 68 Mo   -0.00000    0.06583    0.05726
 69 O    -0.00255   -0.00800    0.01093
 70 O     0.00255   -0.00800    0.01093
 71 O     0.00000    0.00522    0.01603
 72 N    -0.00000    0.07849    0.95042
 73 N     0.00000   -0.16797   -1.23791
 74 O    -0.00000    0.01006   -0.00070

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.210508   25.508372    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.326093   26.616257    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.145162   24.647458    ( 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  21:42:58  -3.72   +inf  -637.622962    3      1      
iter:   2  21:46:18  -3.27  -2.90  -638.174910    3      1      
iter:   3  21:49:38  -3.62  -2.20  -637.593483    3      1      
iter:   4  21:52:57  -4.10  -3.36  -637.589268    3      1      
iter:   5  21:56:17  -4.68  -4.05  -637.588557    3      1      
iter:   6  21:59:35  -4.88  -4.27  -637.588482    3      1      
iter:   7  22:02:54  -5.26  -4.48  -637.588414    3      1      
iter:   8  22:06:11  -5.56  -4.43  -637.588519    2      1      
iter:   9  22:09:31  -5.94  -4.68  -637.588374    2      1      
iter:  10  22:12:50  -6.02  -4.41  -637.588505    2      1      
iter:  11  22:16:11  -6.39  -4.75  -637.588608    2      1      
iter:  12  22:19:32  -6.69  -4.59  -637.588360    2      1      
iter:  13  22:22:54  -6.79  -4.72  -637.588451    2      1      
iter:  14  22:26:14  -7.09  -5.06  -637.588437    2      1      
iter:  15  22:29:29  -7.25  -4.99  -637.588505    2      1      
iter:  16  22:32:30  -7.59  -5.14  -637.588449    2      1      

Converged after 16 iterations.

Dipole moment: (-59.238661, -43.279996, -0.168697) |e|*Ang

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

Kinetic:       +210.650685
Potential:     -423.056411
External:        +0.000000
XC:            -437.448214
Entropy (-ST):   -1.244614
Local:          +12.887799
--------------------------
Free energy:   -638.210756
Extrapolated:  -637.588449

Fermi level: -5.02001

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.89102    0.04797
  0   319     -4.83788    0.03095
  0   320     -4.82999    0.02891
  0   321     -4.81164    0.02460

  1   318     -5.13656    0.33882
  1   319     -5.11655    0.32187
  1   320     -5.09721    0.30398
  1   321     -5.03716    0.24123



Forces in eV/Ang:
  0 O    -0.00000    0.00722    0.77373
  1 Mo    0.00000   -0.02171   -3.06271
  2 Mo    0.00000   -0.00337    2.34994
  3 O     2.47427    0.00116   -0.42411
  4 O    -2.47427    0.00116   -0.42411
  5 O     0.00000   -0.01695    2.34015
  6 O     0.00000    0.00151   -3.01778
  7 Mo    0.00000   -0.18120   -0.17340
  8 Mo   -0.00000    0.05477   -0.15297
  9 O     2.62289    0.01849   -0.24662
 10 O    -2.62289    0.01849   -0.24662
 11 O     0.00000   -0.03279    2.20465
 12 O     0.00000    0.00663    0.01180
 13 Mo    0.00000   -0.12486   -0.04328
 14 Mo    0.00000   -0.00173   -0.02588
 15 O    -0.00202    0.01192    0.01338
 16 O     0.00202    0.01192    0.01338
 17 O     0.00000   -0.05197    0.61876
 18 O     0.00000    0.00153   -0.01964
 19 Mo   -0.00000    0.02137    0.01387
 20 Mo    0.00000    0.00131   -1.10911
 21 O    -0.12939    0.13333    0.20133
 22 O     0.12939    0.13333    0.20133
 23 O    -0.00000    0.01822   -0.00827
 24 O     0.00000   -0.00280    0.76702
 25 Mo    0.00000   -0.00519   -3.09860
 26 Mo    0.00000   -0.00199    2.36019
 27 O     2.47817   -0.00063   -0.42529
 28 O    -2.47817   -0.00063   -0.42529
 29 O    -0.00000    0.00724    2.32214
 30 O     0.00000   -0.01733   -2.99641
 31 Mo   -0.00000    0.25868   -0.09300
 32 Mo    0.00000   -0.01223    0.03783
 33 O     2.61288   -0.03308   -0.26589
 34 O    -2.61288   -0.03308   -0.26589
 35 O    -0.00000    0.03273    2.21834
 36 O     0.00000   -0.02267    0.03044
 37 Mo   -0.00000    0.12513   -0.08092
 38 Mo    0.00000    0.00684   -0.02650
 39 O     0.00105   -0.00804    0.01259
 40 O    -0.00105   -0.00804    0.01259
 41 O     0.00000   -0.02141    0.01373
 42 O     0.00000   -0.01129    0.02325
 43 Mo    0.00000   -0.00827    0.03830
 44 Mo   -0.00000    0.04946    0.04832
 45 O    -0.17098   -0.16059    0.10549
 46 O     0.17098   -0.16059    0.10549
 47 O     0.00000   -0.02205    0.01107
 48 O     0.00000   -0.00232    0.75975
 49 Mo   -0.00000    0.01780   -3.08292
 50 Mo   -0.00000    0.00413    2.34231
 51 O     2.47274    0.00024   -0.42687
 52 O    -2.47274    0.00024   -0.42687
 53 O    -0.00000    0.01751    2.33585
 54 O    -0.00000    0.00610   -2.99289
 55 Mo    0.00000   -0.02929    0.12888
 56 Mo    0.00000   -0.01722   -0.03192
 57 O     2.60221    0.02543   -0.27736
 58 O    -2.60221    0.02543   -0.27736
 59 O     0.00000   -0.07517    2.42819
 60 O    -0.00000    0.01520    0.02981
 61 Mo   -0.00000    0.01470   -0.01585
 62 Mo    0.00000    0.00038   -0.01770
 63 O    -0.00101    0.00219    0.00312
 64 O     0.00101    0.00219    0.00312
 65 O    -0.00000    0.03136   -0.06969
 66 O    -0.00000    0.01526    0.02121
 67 Mo   -0.00000    0.00688   -0.03510
 68 Mo   -0.00000    0.06531    0.05890
 69 O    -0.00175   -0.00722    0.01023
 70 O     0.00175   -0.00722    0.01023
 71 O     0.00000    0.00513    0.01639
 72 N    -0.00000    0.10697    1.12262
 73 N     0.00000   -0.17807   -1.34605
 74 O     0.00000   -0.00056   -0.00358

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.206151   25.514126    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.327827   26.622047    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.149179   24.647629    ( 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  22:45:18  -3.57   +inf  -637.607502    3      1      
iter:   2  22:48:37  -3.47  -3.01  -637.909281    3      1      
iter:   3  22:51:57  -3.83  -2.33  -637.589582    3      1      
iter:   4  22:55:16  -4.29  -3.47  -637.587108    3      1      
iter:   5  22:58:36  -4.78  -4.09  -637.586375    3      1      
iter:   6  23:01:51  -4.95  -4.21  -637.586529    3      1      
iter:   7  23:05:11  -5.41  -4.48  -637.586464    2      1      
iter:   8  23:08:36  -5.68  -4.41  -637.586598    2      1      
iter:   9  23:11:55  -5.96  -4.74  -637.586458    2      1      
iter:  10  23:15:15  -6.14  -4.41  -637.586544    2      1      
iter:  11  23:18:38  -6.51  -4.65  -637.586747    2      1      
iter:  12  23:21:57  -6.75  -4.49  -637.586458    2      1      
iter:  13  23:25:14  -6.89  -4.85  -637.586529    2      1      
iter:  14  23:28:30  -7.29  -5.05  -637.586516    2      1      
iter:  15  23:31:34  -7.42  -5.05  -637.586572    2      1      

Converged after 15 iterations.

Dipole moment: (-59.238670, -43.284078, -0.169076) |e|*Ang

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

Kinetic:       +210.509093
Potential:     -422.944018
External:        +0.000000
XC:            -437.418339
Entropy (-ST):   -1.244509
Local:          +12.888947
--------------------------
Free energy:   -638.208827
Extrapolated:  -637.586572

Fermi level: -5.02059

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.89133    0.04787
  0   319     -4.83839    0.03093
  0   320     -4.83080    0.02897
  0   321     -4.81239    0.02464

  1   318     -5.13719    0.33886
  1   319     -5.11696    0.32171
  1   320     -5.09798    0.30416
  1   321     -5.03752    0.24099



Forces in eV/Ang:
  0 O    -0.00000    0.00722    0.77401
  1 Mo    0.00000   -0.02170   -3.06291
  2 Mo    0.00000   -0.00337    2.34951
  3 O     2.47376    0.00117   -0.42421
  4 O    -2.47376    0.00117   -0.42421
  5 O     0.00000   -0.01693    2.33992
  6 O     0.00000    0.00150   -3.01800
  7 Mo    0.00000   -0.18125   -0.17380
  8 Mo   -0.00000    0.05477   -0.15364
  9 O     2.62270    0.01848   -0.24688
 10 O    -2.62270    0.01848   -0.24688
 11 O     0.00000   -0.03276    2.20439
 12 O     0.00000    0.00674    0.01166
 13 Mo    0.00000   -0.12534   -0.04372
 14 Mo    0.00000   -0.00172   -0.02650
 15 O    -0.00196    0.01199    0.01308
 16 O     0.00196    0.01199    0.01308
 17 O     0.00000   -0.05092    0.61902
 18 O     0.00000    0.00160   -0.02009
 19 Mo   -0.00000    0.02096    0.01428
 20 Mo    0.00000   -0.00075   -1.11409
 21 O    -0.12993    0.13364    0.20170
 22 O     0.12993    0.13364    0.20170
 23 O    -0.00000    0.01799   -0.00814
 24 O     0.00000   -0.00281    0.76730
 25 Mo    0.00000   -0.00517   -3.09877
 26 Mo    0.00000   -0.00199    2.35976
 27 O     2.47766   -0.00063   -0.42539
 28 O    -2.47766   -0.00063   -0.42539
 29 O    -0.00000    0.00724    2.32191
 30 O     0.00000   -0.01730   -2.99666
 31 Mo   -0.00000    0.25873   -0.09341
 32 Mo    0.00000   -0.01220    0.03718
 33 O     2.61266   -0.03307   -0.26614
 34 O    -2.61266   -0.03307   -0.26614
 35 O    -0.00000    0.03270    2.21809
 36 O     0.00000   -0.02277    0.03029
 37 Mo   -0.00000    0.12482   -0.08189
 38 Mo    0.00000    0.00682   -0.02740
 39 O     0.00113   -0.00803    0.01248
 40 O    -0.00113   -0.00803    0.01248
 41 O     0.00000   -0.02055    0.01458
 42 O     0.00000   -0.01127    0.02344
 43 Mo    0.00000   -0.00775    0.03843
 44 Mo   -0.00000    0.05333    0.06049
 45 O    -0.17256   -0.15991    0.10770
 46 O     0.17256   -0.15991    0.10770
 47 O     0.00000   -0.02249    0.01094
 48 O     0.00000   -0.00232    0.76004
 49 Mo   -0.00000    0.01778   -3.08309
 50 Mo   -0.00000    0.00414    2.34191
 51 O     2.47223    0.00023   -0.42697
 52 O    -2.47223    0.00023   -0.42697
 53 O    -0.00000    0.01750    2.33560
 54 O    -0.00000    0.00607   -2.99310
 55 Mo    0.00000   -0.02928    0.12850
 56 Mo    0.00000   -0.01725   -0.03259
 57 O     2.60199    0.02544   -0.27762
 58 O    -2.60199    0.02544   -0.27762
 59 O     0.00000   -0.07516    2.42791
 60 O    -0.00000    0.01538    0.02959
 61 Mo   -0.00000    0.01468   -0.01619
 62 Mo    0.00000    0.00035   -0.01853
 63 O    -0.00082    0.00212    0.00298
 64 O     0.00082    0.00212    0.00298
 65 O    -0.00000    0.03170   -0.07036
 66 O    -0.00000    0.01541    0.02143
 67 Mo   -0.00000    0.00725   -0.03461
 68 Mo   -0.00000    0.06303    0.05893
 69 O     0.00023   -0.00584    0.00706
 70 O    -0.00023   -0.00584    0.00706
 71 O     0.00000    0.00491    0.01595
 72 N    -0.00000    0.14352    1.31107
 73 N     0.00000   -0.18911   -1.45063
 74 O     0.00000   -0.02654   -0.01569

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.196562   25.521291    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.328705   26.627397    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.158941   24.647238    ( 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  23:52:23  -3.22   +inf  -637.587604    3      1      
iter:   2  23:55:45  -3.70  -3.24  -637.718803    3      1      
iter:   3  23:59:09  -4.04  -2.58  -637.586112    3      1      
iter:   4  00:02:31  -4.50  -3.97  -637.586277    3      1      
iter:   5  00:05:53  -4.69  -3.97  -637.585683    3      1      
iter:   6  00:09:18  -4.99  -4.01  -637.586199    3      1      
iter:   7  00:12:45  -5.45  -4.31  -637.585950    2      1      
iter:   8  00:16:12  -5.75  -4.49  -637.586470    2      1      
iter:   9  00:19:38  -5.80  -4.21  -637.585807    2      1      
iter:  10  00:23:04  -6.26  -4.32  -637.586032    2      1      
iter:  11  00:26:27  -6.68  -4.77  -637.586010    2      1      
iter:  12  00:29:51  -7.05  -4.78  -637.586021    2      1      
iter:  13  00:33:14  -7.08  -4.97  -637.586067    2      1      
iter:  14  00:36:40  -7.22  -5.00  -637.585987    2      1      
iter:  15  00:39:54  -7.73  -5.07  -637.586078    2      1      

Converged after 15 iterations.

Dipole moment: (-59.238683, -43.295535, -0.168967) |e|*Ang

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

Kinetic:       +210.623981
Potential:     -423.039259
External:        +0.000000
XC:            -437.437959
Entropy (-ST):   -1.244489
Local:          +12.889404
--------------------------
Free energy:   -638.208322
Extrapolated:  -637.586078

Fermi level: -5.02070

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.89132    0.04782
  0   319     -4.83844    0.03091
  0   320     -4.83116    0.02903
  0   321     -4.81274    0.02469

  1   318     -5.13732    0.33887
  1   319     -5.11701    0.32166
  1   320     -5.09813    0.30420
  1   321     -5.03751    0.24085



Forces in eV/Ang:
  0 O    -0.00000    0.00721    0.77405
  1 Mo    0.00000   -0.02167   -3.06406
  2 Mo    0.00000   -0.00338    2.34821
  3 O     2.47340    0.00117   -0.42482
  4 O    -2.47340    0.00117   -0.42482
  5 O     0.00000   -0.01691    2.33954
  6 O     0.00000    0.00149   -3.01790
  7 Mo    0.00000   -0.18129   -0.17378
  8 Mo   -0.00000    0.05473   -0.15485
  9 O     2.62273    0.01851   -0.24731
 10 O    -2.62273    0.01851   -0.24731
 11 O     0.00000   -0.03273    2.20415
 12 O     0.00000    0.00683    0.01145
 13 Mo    0.00000   -0.12628   -0.04336
 14 Mo    0.00000   -0.00175   -0.02661
 15 O    -0.00177    0.01192    0.01250
 16 O     0.00177    0.01192    0.01250
 17 O     0.00000   -0.04824    0.62075
 18 O     0.00000    0.00180   -0.01984
 19 Mo   -0.00000    0.02127    0.01496
 20 Mo    0.00000   -0.00869   -1.12362
 21 O    -0.13175    0.13362    0.20330
 22 O     0.13175    0.13362    0.20330
 23 O    -0.00000    0.01694   -0.00785
 24 O     0.00000   -0.00279    0.76736
 25 Mo    0.00000   -0.00516   -3.09983
 26 Mo    0.00000   -0.00201    2.35847
 27 O     2.47731   -0.00063   -0.42600
 28 O    -2.47731   -0.00063   -0.42600
 29 O    -0.00000    0.00723    2.32156
 30 O     0.00000   -0.01730   -2.99654
 31 Mo   -0.00000    0.25882   -0.09342
 32 Mo    0.00000   -0.01215    0.03638
 33 O     2.61263   -0.03306   -0.26665
 34 O    -2.61263   -0.03306   -0.26665
 35 O    -0.00000    0.03276    2.21791
 36 O     0.00000   -0.02282    0.03017
 37 Mo   -0.00000    0.12415   -0.08244
 38 Mo    0.00000    0.00679   -0.02773
 39 O     0.00120   -0.00793    0.01214
 40 O    -0.00120   -0.00793    0.01214
 41 O     0.00000   -0.01848    0.01511
 42 O     0.00000   -0.01171    0.02325
 43 Mo    0.00000   -0.00762    0.03722
 44 Mo   -0.00000    0.07072    0.05019
 45 O    -0.17483   -0.15857    0.11201
 46 O     0.17483   -0.15857    0.11201
 47 O     0.00000   -0.02327    0.01153
 48 O     0.00000   -0.00232    0.76012
 49 Mo   -0.00000    0.01775   -3.08421
 50 Mo   -0.00000    0.00414    2.34062
 51 O     2.47188    0.00023   -0.42759
 52 O    -2.47188    0.00023   -0.42759
 53 O    -0.00000    0.01747    2.33517
 54 O    -0.00000    0.00607   -2.99299
 55 Mo    0.00000   -0.02930    0.12854
 56 Mo    0.00000   -0.01728   -0.03368
 57 O     2.60202    0.02544   -0.27808
 58 O    -2.60202    0.02544   -0.27808
 59 O     0.00000   -0.07522    2.42797
 60 O    -0.00000    0.01585    0.02947
 61 Mo   -0.00000    0.01432   -0.01532
 62 Mo    0.00000    0.00043   -0.01892
 63 O    -0.00077    0.00216    0.00237
 64 O     0.00077    0.00216    0.00237
 65 O    -0.00000    0.03242   -0.07148
 66 O    -0.00000    0.01616    0.02105
 67 Mo   -0.00000    0.00814   -0.03341
 68 Mo   -0.00000    0.05708    0.05925
 69 O     0.00428   -0.00171    0.00176
 70 O    -0.00428   -0.00171    0.00176
 71 O     0.00000    0.00454    0.01597
 72 N    -0.00000    0.16194    1.23566
 73 N     0.00000   -0.20634   -1.39249
 74 O     0.00000   -0.06982   -0.00014

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.188710   25.528176    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.329725   26.632768    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.166792   24.646979    ( 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  00:57:32  -3.34   +inf  -637.591984    3      1      
iter:   2  01:00:52  -3.44  -3.03  -637.950017    3      1      
iter:   3  01:04:12  -3.78  -2.36  -637.585621    3      1      
iter:   4  01:07:32  -4.44  -3.79  -637.584814    3      1      
iter:   5  01:10:51  -4.68  -4.07  -637.584209    2      1      
iter:   6  01:14:13  -4.90  -4.04  -637.584537    2      1      
iter:   7  01:17:38  -5.40  -4.33  -637.584605    2      1      
iter:   8  01:20:59  -5.72  -4.48  -637.584932    2      1      
iter:   9  01:24:19  -5.80  -4.37  -637.584592    2      1      
iter:  10  01:27:41  -6.12  -4.56  -637.584643    2      1      
iter:  11  01:31:02  -6.63  -4.47  -637.584717    2      1      
iter:  12  01:34:26  -6.84  -4.78  -637.584582    2      1      
iter:  13  01:37:50  -7.00  -4.84  -637.584671    2      1      
iter:  14  01:41:12  -7.27  -4.98  -637.584652    2      1      
iter:  15  01:44:12  -7.58  -5.10  -637.584696    2      1      

Converged after 15 iterations.

Dipole moment: (-59.238686, -43.305167, -0.169299) |e|*Ang

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

Kinetic:       +210.695141
Potential:     -423.099400
External:        +0.000000
XC:            -437.449084
Entropy (-ST):   -1.244523
Local:          +12.890907
--------------------------
Free energy:   -638.206958
Extrapolated:  -637.584696

Fermi level: -5.02099

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.89169    0.04785
  0   319     -4.83870    0.03091
  0   320     -4.83156    0.02906
  0   321     -4.81317    0.02472

  1   318     -5.13758    0.33884
  1   319     -5.11735    0.32171
  1   320     -5.09831    0.30409
  1   321     -5.03785    0.24091



Forces in eV/Ang:
  0 O    -0.00000    0.00721    0.77396
  1 Mo    0.00000   -0.02164   -3.06410
  2 Mo    0.00000   -0.00338    2.34841
  3 O     2.47359    0.00117   -0.42470
  4 O    -2.47359    0.00117   -0.42470
  5 O     0.00000   -0.01692    2.33954
  6 O     0.00000    0.00148   -3.01757
  7 Mo    0.00000   -0.18130   -0.17332
  8 Mo   -0.00000    0.05471   -0.15455
  9 O     2.62285    0.01851   -0.24704
 10 O    -2.62285    0.01851   -0.24704
 11 O     0.00000   -0.03271    2.20444
 12 O     0.00000    0.00705    0.01173
 13 Mo    0.00000   -0.12684   -0.04302
 14 Mo    0.00000   -0.00187   -0.02630
 15 O    -0.00186    0.01192    0.01275
 16 O     0.00186    0.01192    0.01275
 17 O     0.00000   -0.04635    0.62167
 18 O     0.00000    0.00175   -0.02013
 19 Mo   -0.00000    0.02091    0.01548
 20 Mo    0.00000   -0.01176   -1.12864
 21 O    -0.13286    0.13385    0.20330
 22 O     0.13286    0.13385    0.20330
 23 O    -0.00000    0.01692   -0.00847
 24 O     0.00000   -0.00279    0.76728
 25 Mo    0.00000   -0.00515   -3.09984
 26 Mo    0.00000   -0.00201    2.35867
 27 O     2.47750   -0.00062   -0.42590
 28 O    -2.47750   -0.00062   -0.42590
 29 O    -0.00000    0.00724    2.32161
 30 O     0.00000   -0.01732   -2.99621
 31 Mo   -0.00000    0.25883   -0.09289
 32 Mo    0.00000   -0.01211    0.03682
 33 O     2.61275   -0.03305   -0.26638
 34 O    -2.61275   -0.03305   -0.26638
 35 O    -0.00000    0.03273    2.21818
 36 O     0.00000   -0.02295    0.03037
 37 Mo   -0.00000    0.12364   -0.08291
 38 Mo    0.00000    0.00678   -0.02719
 39 O     0.00110   -0.00796    0.01241
 40 O    -0.00110   -0.00796    0.01241
 41 O     0.00000   -0.01657    0.01578
 42 O     0.00000   -0.01154    0.02305
 43 Mo    0.00000   -0.00729    0.03773
 44 Mo   -0.00000    0.07962    0.04841
 45 O    -0.17800   -0.15747    0.11677
 46 O     0.17800   -0.15747    0.11677
 47 O     0.00000   -0.02387    0.01101
 48 O     0.00000   -0.00233    0.76006
 49 Mo   -0.00000    0.01772   -3.08424
 50 Mo   -0.00000    0.00414    2.34082
 51 O     2.47206    0.00023   -0.42748
 52 O    -2.47206    0.00023   -0.42748
 53 O    -0.00000    0.01745    2.33517
 54 O    -0.00000    0.00608   -2.99265
 55 Mo    0.00000   -0.02928    0.12896
 56 Mo    0.00000   -0.01731   -0.03344
 57 O     2.60215    0.02547   -0.27783
 58 O    -2.60215    0.02547   -0.27783
 59 O     0.00000   -0.07521    2.42837
 60 O    -0.00000    0.01616    0.02968
 61 Mo   -0.00000    0.01379   -0.01431
 62 Mo    0.00000    0.00060   -0.01849
 63 O    -0.00076    0.00225    0.00258
 64 O     0.00076    0.00225    0.00258
 65 O    -0.00000    0.03285   -0.07119
 66 O    -0.00000    0.01631    0.02125
 67 Mo   -0.00000    0.00970   -0.03240
 68 Mo   -0.00000    0.05251    0.05706
 69 O     0.00889    0.00147   -0.00493
 70 O    -0.00889    0.00147   -0.00493
 71 O     0.00000    0.00360    0.01448
 72 N    -0.00000    0.14768    1.15938
 73 N     0.00000   -0.20952   -1.35609
 74 O     0.00000   -0.08447    0.01524

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.183424   25.536256    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.328921   26.637254    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.174872   24.646058    ( 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  02:04:32  -3.36   +inf  -637.610308    3      1      
iter:   2  02:07:50  -3.21  -2.88  -638.267006    3      1      
iter:   3  02:11:16  -3.57  -2.21  -637.586495    3      1      
iter:   4  02:14:42  -4.26  -3.69  -637.586969    2      1      
iter:   5  02:18:07  -4.61  -3.90  -637.586189    3      1      
iter:   6  02:21:31  -4.83  -3.81  -637.586625    3      1      
iter:   7  02:24:55  -5.06  -3.97  -637.586214    3      1      
iter:   8  02:28:15  -5.36  -4.10  -637.586650    3      1      
iter:   9  02:31:41  -5.42  -3.99  -637.585721    2      1      
iter:  10  02:35:05  -6.01  -4.22  -637.586069    2      1      
iter:  11  02:38:31  -6.22  -4.46  -637.585936    2      1      
iter:  12  02:41:58  -6.60  -4.48  -637.585903    2      1      
iter:  13  02:45:26  -6.67  -4.56  -637.585942    2      1      
iter:  14  02:48:53  -6.93  -4.78  -637.585936    2      1      
iter:  15  02:52:22  -7.12  -4.80  -637.586132    2      1      
iter:  16  02:55:46  -7.34  -4.61  -637.585957    2      1      
iter:  17  02:59:00  -7.59  -4.99  -637.586020    2      1      

Converged after 17 iterations.

Dipole moment: (-59.238687, -43.312155, -0.169574) |e|*Ang

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

Kinetic:       +211.236732
Potential:     -423.535340
External:        +0.000000
XC:            -437.556131
Entropy (-ST):   -1.244505
Local:          +12.890971
--------------------------
Free energy:   -638.208273
Extrapolated:  -637.586020

Fermi level: -5.02123

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.89187    0.04783
  0   319     -4.83888    0.03089
  0   320     -4.83202    0.02911
  0   321     -4.81360    0.02476

  1   318     -5.13780    0.33883
  1   319     -5.11752    0.32164
  1   320     -5.09855    0.30410
  1   321     -5.03804    0.24085



Forces in eV/Ang:
  0 O    -0.00000    0.00720    0.77384
  1 Mo    0.00000   -0.02160   -3.06437
  2 Mo    0.00000   -0.00338    2.34841
  3 O     2.47346    0.00119   -0.42491
  4 O    -2.47346    0.00119   -0.42491
  5 O     0.00000   -0.01692    2.33966
  6 O     0.00000    0.00150   -3.01772
  7 Mo    0.00000   -0.18122   -0.17423
  8 Mo   -0.00000    0.05468   -0.15491
  9 O     2.62268    0.01857   -0.24705
 10 O    -2.62268    0.01857   -0.24705
 11 O     0.00000   -0.03268    2.20419
 12 O     0.00000    0.00730    0.01184
 13 Mo    0.00000   -0.12759   -0.04374
 14 Mo    0.00000   -0.00186   -0.02689
 15 O    -0.00178    0.01186    0.01243
 16 O     0.00178    0.01186    0.01243
 17 O     0.00000   -0.04488    0.62181
 18 O    -0.00000    0.00201   -0.02069
 19 Mo   -0.00000    0.02053    0.01741
 20 Mo    0.00000   -0.01416   -1.13473
 21 O    -0.13385    0.13424    0.20542
 22 O     0.13385    0.13424    0.20542
 23 O    -0.00000    0.01683   -0.00717
 24 O     0.00000   -0.00278    0.76715
 25 Mo    0.00000   -0.00516   -3.10009
 26 Mo    0.00000   -0.00202    2.35866
 27 O     2.47738   -0.00064   -0.42610
 28 O    -2.47738   -0.00064   -0.42610
 29 O    -0.00000    0.00721    2.32160
 30 O     0.00000   -0.01734   -2.99637
 31 Mo   -0.00000    0.25879   -0.09375
 32 Mo    0.00000   -0.01210    0.03647
 33 O     2.61257   -0.03308   -0.26637
 34 O    -2.61257   -0.03308   -0.26637
 35 O    -0.00000    0.03270    2.21795
 36 O     0.00000   -0.02307    0.03042
 37 Mo   -0.00000    0.12323   -0.08430
 38 Mo    0.00000    0.00686   -0.02784
 39 O     0.00103   -0.00786    0.01223
 40 O    -0.00103   -0.00786    0.01223
 41 O     0.00000   -0.01467    0.01530
 42 O     0.00000   -0.01184    0.02298
 43 Mo    0.00000   -0.00669    0.03919
 44 Mo   -0.00000    0.09183    0.01777
 45 O    -0.18063   -0.15683    0.12239
 46 O     0.18063   -0.15683    0.12239
 47 O     0.00000   -0.02545    0.01270
 48 O     0.00000   -0.00232    0.75996
 49 Mo   -0.00000    0.01770   -3.08455
 50 Mo   -0.00000    0.00415    2.34081
 51 O     2.47195    0.00024   -0.42769
 52 O    -2.47195    0.00024   -0.42769
 53 O    -0.00000    0.01747    2.33520
 54 O    -0.00000    0.00608   -2.99283
 55 Mo    0.00000   -0.02930    0.12807
 56 Mo    0.00000   -0.01730   -0.03377
 57 O     2.60202    0.02547   -0.27780
 58 O    -2.60202    0.02547   -0.27780
 59 O     0.00000   -0.07522    2.42819
 60 O    -0.00000    0.01638    0.02975
 61 Mo   -0.00000    0.01326   -0.01428
 62 Mo    0.00000    0.00054   -0.01920
 63 O    -0.00077    0.00226    0.00226
 64 O     0.00077    0.00226    0.00226
 65 O    -0.00000    0.03353   -0.07279
 66 O    -0.00000    0.01674    0.02102
 67 Mo   -0.00000    0.01112   -0.03059
 68 Mo   -0.00000    0.04783    0.05786
 69 O     0.01386    0.00546   -0.01014
 70 O    -0.01386    0.00546   -0.01014
 71 O     0.00000    0.00329    0.01508
 72 N    -0.00000    0.11172    0.75112
 73 N     0.00000   -0.15604   -0.94137
 74 O     0.00000   -0.08046    0.05252

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.171707   25.544362    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.330519   26.640283    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.182694   24.647614    ( 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  03:17:33  -3.16   +inf  -637.612986    3      1      
iter:   2  03:21:00  -3.12  -2.84  -638.375970    3      1      
iter:   3  03:24:26  -3.47  -2.18  -637.586421    3      1      
iter:   4  03:27:51  -4.14  -3.76  -637.586384    2      1      
iter:   5  03:31:15  -4.43  -3.88  -637.585977    3      1      
iter:   6  03:34:35  -4.71  -3.81  -637.586649    2      1      
iter:   7  03:37:58  -4.90  -3.91  -637.586081    3      1      
iter:   8  03:41:16  -5.11  -3.97  -637.586169    2      1      
iter:   9  03:44:35  -5.27  -4.11  -637.585418    2      1      
iter:  10  03:47:59  -5.97  -4.07  -637.586070    2      1      
iter:  11  03:51:22  -6.12  -4.26  -637.585719    2      1      
iter:  12  03:54:45  -6.44  -4.46  -637.585683    2      1      
iter:  13  03:58:10  -6.56  -4.51  -637.585715    2      1      
iter:  14  04:01:34  -6.86  -4.59  -637.585768    2      1      
iter:  15  04:04:50  -6.93  -4.84  -637.585890    2      1      
iter:  16  04:08:02  -7.13  -4.69  -637.585530    2      1      
iter:  17  04:11:14  -7.26  -4.44  -637.585831    2      1      
iter:  18  04:14:11  -7.47  -4.94  -637.585787    2      1      

Converged after 18 iterations.

Dipole moment: (-59.238717, -43.326355, -0.172627) |e|*Ang

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

Kinetic:       +211.527334
Potential:     -423.765043
External:        +0.000000
XC:            -437.621070
Entropy (-ST):   -1.244615
Local:          +12.895299
--------------------------
Free energy:   -638.208095
Extrapolated:  -637.585787

Fermi level: -5.02401

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.89483    0.04790
  0   319     -4.84167    0.03089
  0   320     -4.83481    0.02911
  0   321     -4.81659    0.02481

  1   318     -5.14055    0.33880
  1   319     -5.12044    0.32177
  1   320     -5.10108    0.30386
  1   321     -5.04095    0.24100



Forces in eV/Ang:
  0 O    -0.00000    0.00720    0.77383
  1 Mo    0.00000   -0.02159   -3.06431
  2 Mo    0.00000   -0.00337    2.34866
  3 O     2.47371    0.00117   -0.42490
  4 O    -2.47371    0.00117   -0.42490
  5 O     0.00000   -0.01694    2.33988
  6 O     0.00000    0.00150   -3.01809
  7 Mo    0.00000   -0.18115   -0.17432
  8 Mo   -0.00000    0.05469   -0.15511
  9 O     2.62295    0.01857   -0.24719
 10 O    -2.62295    0.01857   -0.24719
 11 O     0.00000   -0.03268    2.20420
 12 O     0.00000    0.00768    0.01226
 13 Mo    0.00000   -0.12836   -0.04334
 14 Mo    0.00000   -0.00186   -0.02651
 15 O    -0.00186    0.01179    0.01255
 16 O     0.00186    0.01179    0.01255
 17 O     0.00000   -0.04242    0.62298
 18 O    -0.00000    0.00218   -0.02095
 19 Mo   -0.00000    0.02067    0.02026
 20 Mo    0.00000   -0.02039   -1.14011
 21 O    -0.13614    0.13442    0.20607
 22 O     0.13614    0.13442    0.20607
 23 O    -0.00000    0.01616   -0.00738
 24 O     0.00000   -0.00276    0.76718
 25 Mo    0.00000   -0.00516   -3.10001
 26 Mo    0.00000   -0.00201    2.35888
 27 O     2.47763   -0.00061   -0.42611
 28 O    -2.47763   -0.00061   -0.42611
 29 O    -0.00000    0.00722    2.32170
 30 O     0.00000   -0.01736   -2.99676
 31 Mo   -0.00000    0.25873   -0.09376
 32 Mo    0.00000   -0.01207    0.03637
 33 O     2.61284   -0.03307   -0.26655
 34 O    -2.61284   -0.03307   -0.26655
 35 O    -0.00000    0.03266    2.21798
 36 O     0.00000   -0.02321    0.03055
 37 Mo   -0.00000    0.12222   -0.08509
 38 Mo    0.00000    0.00704   -0.02717
 39 O     0.00096   -0.00786    0.01242
 40 O    -0.00096   -0.00786    0.01242
 41 O     0.00000   -0.01313    0.01898
 42 O     0.00000   -0.01181    0.02240
 43 Mo    0.00000   -0.00616    0.04059
 44 Mo   -0.00000    0.10784    0.10434
 45 O    -0.18438   -0.15454    0.12661
 46 O     0.18438   -0.15454    0.12661
 47 O     0.00000   -0.02512    0.01185
 48 O     0.00000   -0.00235    0.75999
 49 Mo   -0.00000    0.01772   -3.08451
 50 Mo   -0.00000    0.00413    2.34101
 51 O     2.47218    0.00023   -0.42769
 52 O    -2.47218    0.00023   -0.42769
 53 O    -0.00000    0.01746    2.33537
 54 O    -0.00000    0.00606   -2.99322
 55 Mo    0.00000   -0.02931    0.12798
 56 Mo    0.00000   -0.01735   -0.03408
 57 O     2.60229    0.02549   -0.27798
 58 O    -2.60229    0.02549   -0.27798
 59 O     0.00000   -0.07521    2.42839
 60 O    -0.00000    0.01651    0.03017
 61 Mo   -0.00000    0.01353   -0.01353
 62 Mo    0.00000    0.00045   -0.01895
 63 O    -0.00091    0.00238    0.00222
 64 O     0.00091    0.00238    0.00222
 65 O    -0.00000    0.03379   -0.07262
 66 O    -0.00000    0.01705    0.02073
 67 Mo   -0.00000    0.01116   -0.02622
 68 Mo   -0.00000    0.04383    0.05899
 69 O     0.01658    0.00760   -0.01575
 70 O    -0.01658    0.00760   -0.01575
 71 O     0.00000    0.00247    0.01402
 72 N    -0.00000    0.10612    0.30770
 73 N     0.00000   -0.10879   -0.48593
 74 O     0.00000   -0.07756   -0.03577

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.168438   25.548466    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.330422   26.641835    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.186590   24.646741    ( 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  04:28:35  -3.90   +inf  -637.591159    3      1      
iter:   2  04:32:00  -3.82  -3.19  -637.753062    3      1      
iter:   3  04:35:26  -4.09  -2.53  -637.585084    3      1      
iter:   4  04:38:51  -4.65  -3.61  -637.585818    3      1      
iter:   5  04:42:16  -5.19  -4.11  -637.585762    3      1      
iter:   6  04:45:43  -5.23  -4.15  -637.585611    3      1      
iter:   7  04:49:09  -5.52  -4.23  -637.585707    3      1      
iter:   8  04:52:35  -5.69  -4.29  -637.585328    3      1      
iter:   9  04:56:03  -6.05  -4.59  -637.585544    2      1      
iter:  10  04:59:31  -6.31  -4.53  -637.585345    2      1      
iter:  11  05:02:59  -6.98  -4.65  -637.585460    2      1      
iter:  12  05:06:28  -6.91  -4.58  -637.585364    2      1      
iter:  13  05:09:56  -7.10  -4.87  -637.585396    2      1      
iter:  14  05:13:15  -7.43  -4.96  -637.585421    2      1      

Converged after 14 iterations.

Dipole moment: (-59.238669, -43.330211, -0.172418) |e|*Ang

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

Kinetic:       +211.988630
Potential:     -424.141899
External:        +0.000000
XC:            -437.703992
Entropy (-ST):   -1.244566
Local:          +12.894123
--------------------------
Free energy:   -638.207704
Extrapolated:  -637.585421

Fermi level: -5.02374

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.89450    0.04788
  0   319     -4.84137    0.03089
  0   320     -4.83465    0.02914
  0   321     -4.81638    0.02482

  1   318     -5.14030    0.33882
  1   319     -5.12014    0.32174
  1   320     -5.10086    0.30390
  1   321     -5.04063    0.24094



Forces in eV/Ang:
  0 O    -0.00000    0.00719    0.77384
  1 Mo    0.00000   -0.02156   -3.06397
  2 Mo    0.00000   -0.00339    2.34854
  3 O     2.47364    0.00119   -0.42479
  4 O    -2.47364    0.00119   -0.42479
  5 O     0.00000   -0.01693    2.34011
  6 O     0.00000    0.00148   -3.01774
  7 Mo    0.00000   -0.18124   -0.17401
  8 Mo   -0.00000    0.05465   -0.15502
  9 O     2.62281    0.01852   -0.24681
 10 O    -2.62281    0.01852   -0.24681
 11 O     0.00000   -0.03268    2.20466
 12 O     0.00000    0.00774    0.01254
 13 Mo    0.00000   -0.12860   -0.04275
 14 Mo    0.00000   -0.00197   -0.02593
 15 O    -0.00213    0.01194    0.01274
 16 O     0.00213    0.01194    0.01274
 17 O     0.00000   -0.04169    0.62351
 18 O     0.00000    0.00196   -0.02117
 19 Mo   -0.00000    0.02031    0.01841
 20 Mo    0.00000   -0.02127   -1.14598
 21 O    -0.13607    0.13449    0.20575
 22 O     0.13607    0.13449    0.20575
 23 O    -0.00000    0.01644   -0.00977
 24 O     0.00000   -0.00277    0.76717
 25 Mo    0.00000   -0.00517   -3.09966
 26 Mo    0.00000   -0.00201    2.35884
 27 O     2.47757   -0.00064   -0.42600
 28 O    -2.47757   -0.00064   -0.42600
 29 O    -0.00000    0.00722    2.32201
 30 O     0.00000   -0.01729   -2.99631
 31 Mo   -0.00000    0.25881   -0.09343
 32 Mo    0.00000   -0.01200    0.03648
 33 O     2.61269   -0.03305   -0.26616
 34 O    -2.61269   -0.03305   -0.26616
 35 O    -0.00000    0.03272    2.21817
 36 O     0.00000   -0.02324    0.03079
 37 Mo   -0.00000    0.12202   -0.08487
 38 Mo    0.00000    0.00685   -0.02666
 39 O     0.00072   -0.00799    0.01261
 40 O    -0.00072   -0.00799    0.01261
 41 O     0.00000   -0.01209    0.01796
 42 O     0.00000   -0.01186    0.02235
 43 Mo    0.00000   -0.00626    0.03930
 44 Mo   -0.00000    0.11122    0.06871
 45 O    -0.18540   -0.15458    0.12901
 46 O     0.18540   -0.15458    0.12901
 47 O     0.00000   -0.02564    0.01060
 48 O     0.00000   -0.00232    0.76000
 49 Mo   -0.00000    0.01770   -3.08414
 50 Mo   -0.00000    0.00414    2.34098
 51 O     2.47212    0.00024   -0.42756
 52 O    -2.47212    0.00024   -0.42756
 53 O    -0.00000    0.01744    2.33563
 54 O    -0.00000    0.00602   -2.99275
 55 Mo    0.00000   -0.02929    0.12824
 56 Mo    0.00000   -0.01738   -0.03398
 57 O     2.60216    0.02553   -0.27760
 58 O    -2.60216    0.02553   -0.27760
 59 O     0.00000   -0.07525    2.42855
 60 O    -0.00000    0.01668    0.03029
 61 Mo   -0.00000    0.01316   -0.01260
 62 Mo    0.00000    0.00075   -0.01827
 63 O    -0.00087    0.00237    0.00247
 64 O     0.00087    0.00237    0.00247
 65 O    -0.00000    0.03408   -0.07274
 66 O    -0.00000    0.01731    0.02105
 67 Mo   -0.00000    0.01276   -0.02800
 68 Mo   -0.00000    0.04108    0.05541
 69 O     0.01952    0.00964   -0.01914
 70 O    -0.01952    0.00964   -0.01914
 71 O     0.00000    0.00183    0.01214
 72 N    -0.00000    0.05156    0.03050
 73 N     0.00000   -0.06651   -0.20403
 74 O     0.00000   -0.08459    0.00366

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.166998   25.550806    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.330700   26.642725    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.187219   24.646734    ( 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  05:31:07  -4.52   +inf  -637.587988    3      1      
iter:   2  05:34:25  -3.92  -3.23  -637.740780    3      1      
iter:   3  05:37:43  -4.18  -2.55  -637.584826    3      1      
iter:   4  05:41:00  -4.82  -3.97  -637.585144    3      1      
iter:   5  05:44:16  -5.36  -4.32  -637.585103    3      1      
iter:   6  05:47:44  -5.58  -4.49  -637.585188    3      1      
iter:   7  05:51:13  -5.78  -4.47  -637.585117    3      1      
iter:   8  05:54:42  -6.13  -4.62  -637.585326    2      1      
iter:   9  05:58:11  -6.29  -4.37  -637.585002    2      1      
iter:  10  06:01:39  -6.80  -4.91  -637.585085    2      1      
iter:  11  06:05:04  -7.16  -4.95  -637.585053    2      1      
iter:  12  06:08:23  -7.15  -4.97  -637.585018    2      1      
iter:  13  06:11:32  -7.51  -5.00  -637.585039    2      1      

Converged after 13 iterations.

Dipole moment: (-59.238690, -43.331576, -0.173155) |e|*Ang

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

Kinetic:       +212.171593
Potential:     -424.287751
External:        +0.000000
XC:            -437.741215
Entropy (-ST):   -1.244648
Local:          +12.894659
--------------------------
Free energy:   -638.207363
Extrapolated:  -637.585039

Fermi level: -5.02430

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.89513    0.04791
  0   319     -4.84195    0.03089
  0   320     -4.83516    0.02913
  0   321     -4.81695    0.02482

  1   318     -5.14080    0.33878
  1   319     -5.12072    0.32176
  1   320     -5.10128    0.30377
  1   321     -5.04129    0.24106



Forces in eV/Ang:
  0 O    -0.00000    0.00720    0.77403
  1 Mo    0.00000   -0.02158   -3.06323
  2 Mo    0.00000   -0.00337    2.34934
  3 O     2.47403    0.00117   -0.42447
  4 O    -2.47403    0.00117   -0.42447
  5 O     0.00000   -0.01692    2.34022
  6 O     0.00000    0.00150   -3.01750
  7 Mo    0.00000   -0.18116   -0.17387
  8 Mo   -0.00000    0.05465   -0.15486
  9 O     2.62291    0.01856   -0.24684
 10 O    -2.62291    0.01856   -0.24684
 11 O     0.00000   -0.03268    2.20435
 12 O     0.00000    0.00772    0.01269
 13 Mo    0.00000   -0.12881   -0.04273
 14 Mo    0.00000   -0.00195   -0.02602
 15 O    -0.00198    0.01177    0.01272
 16 O     0.00198    0.01177    0.01272
 17 O     0.00000   -0.04157    0.62370
 18 O    -0.00000    0.00211   -0.02112
 19 Mo   -0.00000    0.02070    0.01925
 20 Mo    0.00000   -0.02160   -1.14651
 21 O    -0.13660    0.13468    0.20575
 22 O     0.13660    0.13468    0.20575
 23 O    -0.00000    0.01662   -0.00939
 24 O     0.00000   -0.00276    0.76737
 25 Mo    0.00000   -0.00514   -3.09892
 26 Mo    0.00000   -0.00201    2.35957
 27 O     2.47794   -0.00060   -0.42567
 28 O    -2.47794   -0.00060   -0.42567
 29 O    -0.00000    0.00721    2.32205
 30 O     0.00000   -0.01739   -2.99615
 31 Mo   -0.00000    0.25875   -0.09330
 32 Mo    0.00000   -0.01205    0.03665
 33 O     2.61280   -0.03308   -0.26620
 34 O    -2.61280   -0.03308   -0.26620
 35 O    -0.00000    0.03267    2.21819
 36 O     0.00000   -0.02330    0.03091
 37 Mo   -0.00000    0.12215   -0.08492
 38 Mo    0.00000    0.00706   -0.02656
 39 O     0.00081   -0.00788    0.01254
 40 O    -0.00081   -0.00788    0.01254
 41 O     0.00000   -0.01207    0.01813
 42 O     0.00000   -0.01184    0.02201
 43 Mo    0.00000   -0.00623    0.04004
 44 Mo   -0.00000    0.11438    0.06987
 45 O    -0.18582   -0.15463    0.12902
 46 O     0.18582   -0.15463    0.12902
 47 O     0.00000   -0.02602    0.01101
 48 O     0.00000   -0.00235    0.76018
 49 Mo   -0.00000    0.01769   -3.08344
 50 Mo   -0.00000    0.00412    2.34170
 51 O     2.47248    0.00022   -0.42725
 52 O    -2.47248    0.00022   -0.42725
 53 O    -0.00000    0.01743    2.33571
 54 O    -0.00000    0.00609   -2.99260
 55 Mo    0.00000   -0.02931    0.12846
 56 Mo    0.00000   -0.01733   -0.03382
 57 O     2.60227    0.02553   -0.27761
 58 O    -2.60227    0.02553   -0.27761
 59 O     0.00000   -0.07521    2.42866
 60 O    -0.00000    0.01677    0.03052
 61 Mo   -0.00000    0.01315   -0.01253
 62 Mo    0.00000    0.00055   -0.01833
 63 O    -0.00112    0.00244    0.00234
 64 O     0.00112    0.00244    0.00234
 65 O    -0.00000    0.03407   -0.07264
 66 O    -0.00000    0.01729    0.02055
 67 Mo   -0.00000    0.01245   -0.02689
 68 Mo   -0.00000    0.04117    0.05649
 69 O     0.01974    0.00994   -0.01975
 70 O    -0.01974    0.00994   -0.01975
 71 O     0.00000    0.00196    0.01270
 72 N    -0.00000    0.02615   -0.12519
 73 N     0.00000   -0.04809   -0.04244
 74 O     0.00000   -0.09068    0.00469

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.168299   25.550820    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.330723   26.643053    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.185106   24.646784    ( 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  06:28:05  -4.85   +inf  -637.586573    3      1      
iter:   2  06:31:23  -5.05  -3.85  -637.587598    3      1      
iter:   3  06:34:38  -5.21  -3.18  -637.585390    3      1      
iter:   4  06:37:54  -5.95  -4.55  -637.585310    2      1      
iter:   5  06:41:12  -6.18  -4.76  -637.585263    2      1      
iter:   6  06:44:33  -6.56  -4.79  -637.585211    2      1      
iter:   7  06:47:54  -6.81  -4.84  -637.585220    2      1      
iter:   8  06:51:11  -6.91  -5.01  -637.585343    2      1      
iter:   9  06:54:19  -7.49  -4.95  -637.585226    2      1      

Converged after 9 iterations.

Dipole moment: (-59.238705, -43.330354, -0.172452) |e|*Ang

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

Kinetic:       +212.139115
Potential:     -424.260056
External:        +0.000000
XC:            -437.736002
Entropy (-ST):   -1.244683
Local:          +12.894058
--------------------------
Free energy:   -638.207567
Extrapolated:  -637.585226

Fermi level: -5.02363

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.89460    0.04796
  0   319     -4.84129    0.03090
  0   320     -4.83444    0.02912
  0   321     -4.81618    0.02480

  1   318     -5.14010    0.33875
  1   319     -5.12011    0.32182
  1   320     -5.10055    0.30372
  1   321     -5.04073    0.24118



Forces in eV/Ang:
  0 O    -0.00000    0.00719    0.77385
  1 Mo    0.00000   -0.02159   -3.06354
  2 Mo    0.00000   -0.00337    2.34931
  3 O     2.47416    0.00118   -0.42452
  4 O    -2.47416    0.00118   -0.42452
  5 O     0.00000   -0.01694    2.34032
  6 O     0.00000    0.00150   -3.01773
  7 Mo    0.00000   -0.18116   -0.17416
  8 Mo   -0.00000    0.05467   -0.15475
  9 O     2.62289    0.01855   -0.24690
 10 O    -2.62289    0.01855   -0.24690
 11 O     0.00000   -0.03270    2.20403
 12 O     0.00000    0.00774    0.01242
 13 Mo    0.00000   -0.12878   -0.04293
 14 Mo    0.00000   -0.00191   -0.02602
 15 O    -0.00201    0.01180    0.01286
 16 O     0.00201    0.01180    0.01286
 17 O     0.00000   -0.04202    0.62356
 18 O    -0.00000    0.00213   -0.02110
 19 Mo   -0.00000    0.02042    0.01931
 20 Mo    0.00000   -0.02173   -1.14598
 21 O    -0.13647    0.13465    0.20575
 22 O     0.13647    0.13465    0.20575
 23 O    -0.00000    0.01620   -0.00821
 24 O     0.00000   -0.00277    0.76716
 25 Mo    0.00000   -0.00516   -3.09926
 26 Mo    0.00000   -0.00201    2.35956
 27 O     2.47808   -0.00061   -0.42573
 28 O    -2.47808   -0.00061   -0.42573
 29 O    -0.00000    0.00719    2.32207
 30 O     0.00000   -0.01738   -2.99634
 31 Mo   -0.00000    0.25876   -0.09352
 32 Mo    0.00000   -0.01204    0.03654
 33 O     2.61276   -0.03307   -0.26625
 34 O    -2.61276   -0.03307   -0.26625
 35 O    -0.00000    0.03268    2.21781
 36 O     0.00000   -0.02329    0.03057
 37 Mo   -0.00000    0.12256   -0.08488
 38 Mo    0.00000    0.00703   -0.02651
 39 O     0.00076   -0.00793    0.01260
 40 O    -0.00076   -0.00793    0.01260
 41 O     0.00000   -0.01281    0.01756
 42 O     0.00000   -0.01181    0.02198
 43 Mo    0.00000   -0.00609    0.03914
 44 Mo   -0.00000    0.11781    0.06786
 45 O    -0.18492   -0.15491    0.12651
 46 O     0.18492   -0.15491    0.12651
 47 O     0.00000   -0.02524    0.01124
 48 O     0.00000   -0.00233    0.75999
 49 Mo   -0.00000    0.01772   -3.08376
 50 Mo   -0.00000    0.00413    2.34168
 51 O     2.47263    0.00022   -0.42730
 52 O    -2.47263    0.00022   -0.42730
 53 O    -0.00000    0.01748    2.33580
 54 O    -0.00000    0.00607   -2.99279
 55 Mo    0.00000   -0.02932    0.12819
 56 Mo    0.00000   -0.01734   -0.03376
 57 O     2.60222    0.02550   -0.27766
 58 O    -2.60222    0.02550   -0.27766
 59 O     0.00000   -0.07522    2.42815
 60 O    -0.00000    0.01661    0.03027
 61 Mo   -0.00000    0.01317   -0.01302
 62 Mo    0.00000    0.00055   -0.01850
 63 O    -0.00104    0.00246    0.00241
 64 O     0.00104    0.00246    0.00241
 65 O    -0.00000    0.03393   -0.07297
 66 O    -0.00000    0.01729    0.02057
 67 Mo   -0.00000    0.01229   -0.02632
 68 Mo   -0.00000    0.04265    0.05933
 69 O     0.01827    0.00911   -0.01766
 70 O    -0.01827    0.00911   -0.01766
 71 O     0.00000    0.00192    0.01367
 72 N    -0.00000    0.01428   -0.11099
 73 N     0.00000   -0.05765   -0.04887
 74 O     0.00000   -0.09095    0.00512

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.181331   25.552222    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.330718   26.647348    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.162590   24.647336    ( 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  -2.82   +inf  -637.602043    3      1      
iter:   2  07:09:27  -3.37  -3.07  -637.809564    3      1      
iter:   3  07:12:49  -3.76  -2.40  -637.589115    3      1      
iter:   4  07:16:11  -4.18  -3.53  -637.587827    3      1      
iter:   5  07:19:32  -4.53  -3.81  -637.586998    3      1      
iter:   6  07:22:53  -4.57  -3.98  -637.587153    3      1      
iter:   7  07:26:13  -4.95  -4.15  -637.586791    2      1      
iter:   8  07:29:31  -5.23  -4.12  -637.587114    2      1      
iter:   9  07:32:48  -5.51  -4.39  -637.586895    2      1      
iter:  10  07:36:07  -5.97  -4.43  -637.586990    2      1      
iter:  11  07:39:26  -6.17  -4.38  -637.587196    2      1      
iter:  12  07:42:43  -6.58  -4.29  -637.586887    2      1      
iter:  13  07:46:04  -6.68  -4.65  -637.586999    2      1      
iter:  14  07:49:28  -6.83  -4.78  -637.586913    2      1      
iter:  15  07:52:52  -7.07  -4.76  -637.587000    2      1      
iter:  16  07:56:16  -7.28  -5.00  -637.586995    2      1      
iter:  17  07:59:01  -7.88  -4.98  -637.586938    2      1      

Converged after 17 iterations.

Dipole moment: (-59.238667, -43.310299, -0.172773) |e|*Ang

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

Kinetic:       +212.032599
Potential:     -424.178280
External:        +0.000000
XC:            -437.711769
Entropy (-ST):   -1.244674
Local:          +12.892850
--------------------------
Free energy:   -638.209275
Extrapolated:  -637.586938

Fermi level: -5.02376

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.89482    0.04799
  0   319     -4.84156    0.03093
  0   320     -4.83409    0.02900
  0   321     -4.81573    0.02467

  1   318     -5.14029    0.33880
  1   319     -5.12035    0.32191
  1   320     -5.10072    0.30375
  1   321     -5.04093    0.24125



Forces in eV/Ang:
  0 O    -0.00000    0.00720    0.77391
  1 Mo    0.00000   -0.02175   -3.06295
  2 Mo    0.00000   -0.00338    2.35000
  3 O     2.47438    0.00117   -0.42416
  4 O    -2.47438    0.00117   -0.42416
  5 O     0.00000   -0.01696    2.34046
  6 O     0.00000    0.00152   -3.01765
  7 Mo    0.00000   -0.18117   -0.17316
  8 Mo   -0.00000    0.05474   -0.15360
  9 O     2.62304    0.01851   -0.24641
 10 O    -2.62304    0.01851   -0.24641
 11 O     0.00000   -0.03277    2.20461
 12 O     0.00000    0.00710    0.01275
 13 Mo    0.00000   -0.12802   -0.04198
 14 Mo    0.00000   -0.00194   -0.02525
 15 O    -0.00210    0.01186    0.01372
 16 O     0.00210    0.01186    0.01372
 17 O     0.00000   -0.04781    0.62306
 18 O     0.00000    0.00158   -0.02048
 19 Mo   -0.00000    0.02136    0.01604
 20 Mo    0.00000   -0.00622   -1.15003
 21 O    -0.13403    0.13540    0.20406
 22 O     0.13403    0.13540    0.20406
 23 O    -0.00000    0.01881   -0.01145
 24 O     0.00000   -0.00280    0.76714
 25 Mo    0.00000   -0.00503   -3.09875
 26 Mo    0.00000   -0.00199    2.36027
 27 O     2.47829   -0.00062   -0.42535
 28 O    -2.47829   -0.00062   -0.42535
 29 O    -0.00000    0.00719    2.32230
 30 O     0.00000   -0.01738   -2.99630
 31 Mo   -0.00000    0.25870   -0.09267
 32 Mo    0.00000   -0.01223    0.03729
 33 O     2.61303   -0.03308   -0.26573
 34 O    -2.61303   -0.03308   -0.26573
 35 O    -0.00000    0.03270    2.21843
 36 O     0.00000   -0.02329    0.03107
 37 Mo   -0.00000    0.12583   -0.08228
 38 Mo    0.00000    0.00710   -0.02557
 39 O     0.00090   -0.00805    0.01300
 40 O    -0.00090   -0.00805    0.01300
 41 O     0.00000   -0.01813    0.01546
 42 O     0.00000   -0.01146    0.02269
 43 Mo    0.00000   -0.00735    0.04060
 44 Mo   -0.00000    0.07856    0.06198
 45 O    -0.18026   -0.15943    0.11775
 46 O     0.18026   -0.15943    0.11775
 47 O     0.00000   -0.02436    0.00937
 48 O     0.00000   -0.00232    0.75991
 49 Mo   -0.00000    0.01774   -3.08311
 50 Mo   -0.00000    0.00413    2.34236
 51 O     2.47285    0.00023   -0.42693
 52 O    -2.47285    0.00023   -0.42693
 53 O    -0.00000    0.01751    2.33602
 54 O    -0.00000    0.00609   -2.99275
 55 Mo    0.00000   -0.02930    0.12918
 56 Mo    0.00000   -0.01717   -0.03280
 57 O     2.60239    0.02548   -0.27716
 58 O    -2.60239    0.02548   -0.27716
 59 O     0.00000   -0.07518    2.42857
 60 O    -0.00000    0.01604    0.03075
 61 Mo   -0.00000    0.01405   -0.01388
 62 Mo    0.00000    0.00051   -0.01750
 63 O    -0.00114    0.00237    0.00333
 64 O     0.00114    0.00237    0.00333
 65 O    -0.00000    0.03219   -0.06950
 66 O    -0.00000    0.01629    0.02145
 67 Mo   -0.00000    0.00951   -0.03276
 68 Mo   -0.00000    0.05732    0.05341
 69 O     0.00820   -0.00008   -0.00447
 70 O    -0.00820   -0.00008   -0.00447
 71 O     0.00000    0.00361    0.01283
 72 N    -0.00000    0.04028   -0.00193
 73 N     0.00000   -0.05468   -0.18376
 74 O     0.00000   -0.13181   -0.00224

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.195183   25.554130    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.331634   26.651510    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.138209   24.648078    ( 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  08:08:16  -2.76   +inf  -637.622380    3      1      
iter:   2  08:11:37  -3.10  -2.87  -638.198198    3      1      
iter:   3  08:14:58  -3.49  -2.19  -637.592652    3      1      
iter:   4  08:18:21  -3.92  -3.32  -637.588477    3      1      
iter:   5  08:21:45  -4.39  -3.83  -637.587701    3      1      
iter:   6  08:25:10  -4.49  -3.98  -637.587598    3      1      
iter:   7  08:28:33  -4.80  -4.07  -637.587363    3      1      
iter:   8  08:31:56  -5.10  -4.18  -637.587758    2      1      
iter:   9  08:35:19  -5.49  -4.25  -637.587288    2      1      
iter:  10  08:38:42  -5.74  -4.24  -637.587636    2      1      
iter:  11  08:42:07  -6.06  -4.44  -637.587575    2      1      
iter:  12  08:45:34  -6.51  -4.39  -637.587443    2      1      
iter:  13  08:49:00  -6.66  -4.58  -637.587467    2      1      
iter:  14  08:52:27  -6.68  -4.77  -637.587365    2      1      
iter:  15  08:55:52  -6.92  -4.58  -637.587628    2      1      
iter:  16  08:59:08  -7.28  -4.69  -637.587529    2      1      
iter:  17  09:02:16  -7.61  -5.05  -637.587517    2      1      

Converged after 17 iterations.

Dipole moment: (-59.238680, -43.288584, -0.174223) |e|*Ang

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

Kinetic:       +211.913870
Potential:     -424.082231
External:        +0.000000
XC:            -437.690932
Entropy (-ST):   -1.244548
Local:          +12.894050
--------------------------
Free energy:   -638.209792
Extrapolated:  -637.587517

Fermi level: -5.02545

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.89634    0.04793
  0   319     -4.84335    0.03096
  0   320     -4.83552    0.02893
  0   321     -4.81688    0.02456

  1   318     -5.14211    0.33891
  1   319     -5.12200    0.32188
  1   320     -5.10265    0.30399
  1   321     -5.04246    0.24108



Forces in eV/Ang:
  0 O    -0.00000    0.00723    0.77413
  1 Mo    0.00000   -0.02193   -3.06364
  2 Mo    0.00000   -0.00338    2.34888
  3 O     2.47394    0.00116   -0.42447
  4 O    -2.47394    0.00116   -0.42447
  5 O     0.00000   -0.01697    2.34021
  6 O     0.00000    0.00153   -3.01813
  7 Mo    0.00000   -0.18122   -0.17336
  8 Mo   -0.00000    0.05487   -0.15356
  9 O     2.62310    0.01848   -0.24656
 10 O    -2.62310    0.01848   -0.24656
 11 O     0.00000   -0.03281    2.20478
 12 O     0.00000    0.00645    0.01259
 13 Mo    0.00000   -0.12731   -0.04225
 14 Mo    0.00000   -0.00175   -0.02516
 15 O    -0.00194    0.01201    0.01396
 16 O     0.00194    0.01201    0.01396
 17 O     0.00000   -0.05350    0.62164
 18 O     0.00000    0.00138   -0.02046
 19 Mo   -0.00000    0.02175    0.01602
 20 Mo    0.00000    0.00376   -1.15488
 21 O    -0.13209    0.13590    0.20568
 22 O     0.13209    0.13590    0.20568
 23 O    -0.00000    0.01964   -0.01217
 24 O     0.00000   -0.00283    0.76728
 25 Mo    0.00000   -0.00493   -3.09954
 26 Mo    0.00000   -0.00198    2.35915
 27 O     2.47782   -0.00061   -0.42564
 28 O    -2.47782   -0.00061   -0.42564
 29 O    -0.00000    0.00716    2.32213
 30 O     0.00000   -0.01733   -2.99680
 31 Mo   -0.00000    0.25870   -0.09300
 32 Mo    0.00000   -0.01242    0.03696
 33 O     2.61318   -0.03308   -0.26586
 34 O    -2.61318   -0.03308   -0.26586
 35 O    -0.00000    0.03275    2.21856
 36 O     0.00000   -0.02327    0.03130
 37 Mo   -0.00000    0.12906   -0.08062
 38 Mo    0.00000    0.00698   -0.02606
 39 O     0.00123   -0.00815    0.01303
 40 O    -0.00123   -0.00815    0.01303
 41 O     0.00000   -0.02431    0.01418
 42 O     0.00000   -0.01144    0.02318
 43 Mo    0.00000   -0.00862    0.04192
 44 Mo   -0.00000    0.04207    0.07842
 45 O    -0.17270   -0.16489    0.10635
 46 O     0.17270   -0.16489    0.10635
 47 O     0.00000   -0.02189    0.00938
 48 O     0.00000   -0.00231    0.76001
 49 Mo   -0.00000    0.01780   -3.08377
 50 Mo   -0.00000    0.00414    2.34125
 51 O     2.47240    0.00022   -0.42723
 52 O    -2.47240    0.00022   -0.42723
 53 O    -0.00000    0.01754    2.33584
 54 O    -0.00000    0.00607   -2.99322
 55 Mo    0.00000   -0.02929    0.12903
 56 Mo    0.00000   -0.01706   -0.03289
 57 O     2.60245    0.02541   -0.27728
 58 O    -2.60245    0.02541   -0.27728
 59 O     0.00000   -0.07518    2.42840
 60 O    -0.00000    0.01537    0.03077
 61 Mo   -0.00000    0.01551   -0.01655
 62 Mo    0.00000    0.00034   -0.01773
 63 O    -0.00087    0.00213    0.00369
 64 O     0.00087    0.00213    0.00369
 65 O    -0.00000    0.03044   -0.06927
 66 O    -0.00000    0.01543    0.02199
 67 Mo   -0.00000    0.00674   -0.03502
 68 Mo   -0.00000    0.07331    0.05827
 69 O    -0.00451   -0.00991    0.01380
 70 O     0.00451   -0.00991    0.01380
 71 O     0.00000    0.00506    0.01493
 72 N    -0.00000    0.03149    0.12216
 73 N     0.00000   -0.06523   -0.26592
 74 O     0.00000   -0.01733   -0.02587

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.209651   25.557234    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.333159   26.656382    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.113493   24.648524    ( 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  09:10:27  -2.74   +inf  -637.599037    3      1      
iter:   2  09:13:48  -3.35  -3.07  -637.770488    3      1      
iter:   3  09:17:11  -3.78  -2.44  -637.591370    3      1      
iter:   4  09:20:33  -4.12  -3.28  -637.586159    3      1      
iter:   5  09:23:51  -4.44  -3.91  -637.585671    3      1      
iter:   6  09:27:09  -4.54  -3.98  -637.586001    3      1      
iter:   7  09:30:27  -4.98  -4.06  -637.585464    2      1      
iter:   8  09:33:48  -5.17  -4.18  -637.587157    2      1      
iter:   9  09:37:09  -5.45  -3.75  -637.585415    3      1      
iter:  10  09:40:28  -5.78  -4.15  -637.585607    2      1      
iter:  11  09:43:44  -6.29  -4.47  -637.585668    2      1      
iter:  12  09:47:03  -6.49  -4.52  -637.585659    2      1      
iter:  13  09:50:22  -6.62  -4.66  -637.585648    2      1      
iter:  14  09:53:42  -6.83  -4.75  -637.585497    2      1      
iter:  15  09:57:02  -6.94  -4.62  -637.586034    2      1      
iter:  16  10:00:22  -7.05  -4.30  -637.585597    2      1      
iter:  17  10:03:26  -7.42  -5.02  -637.585630    2      1      

Converged after 17 iterations.

Dipole moment: (-59.238691, -43.266147, -0.175787) |e|*Ang

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

Kinetic:       +211.864605
Potential:     -424.042823
External:        +0.000000
XC:            -437.681577
Entropy (-ST):   -1.244536
Local:          +12.896432
--------------------------
Free energy:   -638.207898
Extrapolated:  -637.585630

Fermi level: -5.02691

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.89768    0.04788
  0   319     -4.84490    0.03098
  0   320     -4.83678    0.02888
  0   321     -4.81790    0.02446

  1   318     -5.14358    0.33891
  1   319     -5.12326    0.32170
  1   320     -5.10432    0.30419
  1   321     -5.04385    0.24100



Forces in eV/Ang:
  0 O    -0.00000    0.00724    0.77453
  1 Mo    0.00000   -0.02211   -3.06289
  2 Mo    0.00000   -0.00338    2.34978
  3 O     2.47390    0.00114   -0.42412
  4 O    -2.47390    0.00114   -0.42412
  5 O     0.00000   -0.01693    2.34025
  6 O     0.00000    0.00154   -3.01743
  7 Mo    0.00000   -0.18132   -0.17328
  8 Mo   -0.00000    0.05499   -0.15370
  9 O     2.62263    0.01844   -0.24662
 10 O    -2.62263    0.01844   -0.24662
 11 O     0.00000   -0.03287    2.20461
 12 O     0.00000    0.00585    0.01234
 13 Mo    0.00000   -0.12668   -0.04311
 14 Mo    0.00000   -0.00172   -0.02609
 15 O    -0.00188    0.01215    0.01365
 16 O     0.00188    0.01215    0.01365
 17 O     0.00000   -0.05954    0.61981
 18 O     0.00000    0.00103   -0.02053
 19 Mo   -0.00000    0.02258    0.01351
 20 Mo   -0.00000    0.01411   -1.16435
 21 O    -0.12941    0.13689    0.20582
 22 O     0.12941    0.13689    0.20582
 23 O    -0.00000    0.02103   -0.01325
 24 O     0.00000   -0.00285    0.76759
 25 Mo    0.00000   -0.00479   -3.09882
 26 Mo    0.00000   -0.00197    2.36004
 27 O     2.47777   -0.00061   -0.42527
 28 O    -2.47777   -0.00061   -0.42527
 29 O    -0.00000    0.00711    2.32227
 30 O     0.00000   -0.01732   -2.99611
 31 Mo   -0.00000    0.25874   -0.09314
 32 Mo    0.00000   -0.01262    0.03647
 33 O     2.61280   -0.03307   -0.26591
 34 O    -2.61280   -0.03307   -0.26591
 35 O    -0.00000    0.03282    2.21828
 36 O     0.00000   -0.02336    0.03151
 37 Mo   -0.00000    0.13204   -0.07960
 38 Mo    0.00000    0.00695   -0.02764
 39 O     0.00147   -0.00823    0.01251
 40 O    -0.00147   -0.00823    0.01251
 41 O     0.00000   -0.03027    0.01424
 42 O     0.00000   -0.01131    0.02405
 43 Mo    0.00000   -0.00984    0.04207
 44 Mo    0.00000   -0.00284    0.09550
 45 O    -0.16504   -0.17120    0.09482
 46 O     0.16504   -0.17120    0.09482
 47 O     0.00000   -0.02059    0.00882
 48 O     0.00000   -0.00230    0.76027
 49 Mo   -0.00000    0.01783   -3.08293
 50 Mo   -0.00000    0.00415    2.34214
 51 O     2.47236    0.00022   -0.42688
 52 O    -2.47236    0.00022   -0.42688
 53 O    -0.00000    0.01756    2.33589
 54 O    -0.00000    0.00610   -2.99254
 55 Mo    0.00000   -0.02928    0.12909
 56 Mo    0.00000   -0.01694   -0.03318
 57 O     2.60200    0.02535   -0.27734
 58 O    -2.60200    0.02535   -0.27734
 59 O     0.00000   -0.07519    2.42791
 60 O    -0.00000    0.01481    0.03061
 61 Mo   -0.00000    0.01755   -0.01972
 62 Mo    0.00000    0.00029   -0.01868
 63 O    -0.00077    0.00186    0.00360
 64 O     0.00077    0.00186    0.00360
 65 O    -0.00000    0.02890   -0.06877
 66 O    -0.00000    0.01455    0.02249
 67 Mo   -0.00000    0.00320   -0.04065
 68 Mo   -0.00000    0.08935    0.06071
 69 O    -0.01692   -0.02047    0.02980
 70 O     0.01692   -0.02047    0.02980
 71 O     0.00000    0.00724    0.01620
 72 N     0.00000   -0.01463    0.17862
 73 N     0.00000   -0.07649   -0.32854
 74 O    -0.00000    0.02576   -0.05102

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.223711   25.561024    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.335110   26.661423    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.088305   24.648696    ( 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  10:15:16  -2.74   +inf  -637.581106    3      1      
iter:   2  10:18:40  -3.58  -3.55  -637.598122    3      1      
iter:   3  10:22:03  -4.03  -3.07  -637.581820    3      1      
iter:   4  10:25:26  -4.31  -3.67  -637.582671    3      1      
iter:   5  10:28:48  -4.46  -3.77  -637.582633    3      1      
iter:   6  10:32:10  -4.65  -3.76  -637.582401    3      1      
iter:   7  10:35:32  -5.07  -4.17  -637.582000    2      1      
iter:   8  10:38:54  -5.32  -4.30  -637.583054    2      1      
iter:   9  10:42:16  -5.56  -3.95  -637.581888    2      1      
iter:  10  10:45:38  -6.03  -4.38  -637.582095    2      1      
iter:  11  10:49:01  -6.35  -4.64  -637.582137    2      1      
iter:  12  10:52:24  -6.53  -4.46  -637.582242    2      1      
iter:  13  10:55:45  -6.72  -4.57  -637.582148    2      1      
iter:  14  10:59:08  -7.09  -4.88  -637.582235    2      1      
iter:  15  11:02:20  -7.17  -4.79  -637.582032    2      1      
iter:  16  11:05:07  -7.68  -4.88  -637.582110    1      1      

Converged after 16 iterations.

Dipole moment: (-59.238703, -43.244807, -0.177674) |e|*Ang

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

Kinetic:       +211.863550
Potential:     -424.037723
External:        +0.000000
XC:            -437.681164
Entropy (-ST):   -1.244562
Local:          +12.895509
--------------------------
Free energy:   -638.204391
Extrapolated:  -637.582110

Fermi level: -5.02868

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.89955    0.04792
  0   319     -4.84682    0.03102
  0   320     -4.83824    0.02880
  0   321     -4.81907    0.02433

  1   318     -5.14542    0.33896
  1   319     -5.12513    0.32179
  1   320     -5.10609    0.30418
  1   321     -5.04567    0.24106



Forces in eV/Ang:
  0 O    -0.00000    0.00725    0.77460
  1 Mo    0.00000   -0.02229   -3.06330
  2 Mo    0.00000   -0.00340    2.34953
  3 O     2.47377    0.00114   -0.42435
  4 O    -2.47377    0.00114   -0.42435
  5 O     0.00000   -0.01695    2.34000
  6 O     0.00000    0.00153   -3.01790
  7 Mo    0.00000   -0.18137   -0.17336
  8 Mo   -0.00000    0.05514   -0.15388
  9 O     2.62272    0.01838   -0.24695
 10 O    -2.62272    0.01838   -0.24695
 11 O     0.00000   -0.03298    2.20452
 12 O     0.00000    0.00526    0.01217
 13 Mo    0.00000   -0.12620   -0.04328
 14 Mo    0.00000   -0.00161   -0.02620
 15 O    -0.00197    0.01221    0.01335
 16 O     0.00197    0.01221    0.01335
 17 O     0.00000   -0.06561    0.61820
 18 O     0.00000    0.00080   -0.01995
 19 Mo   -0.00000    0.02406    0.01307
 20 Mo   -0.00000    0.02480   -1.17105
 21 O    -0.12724    0.13751    0.20694
 22 O     0.12724    0.13751    0.20694
 23 O    -0.00000    0.02253   -0.01467
 24 O     0.00000   -0.00289    0.76757
 25 Mo    0.00000   -0.00470   -3.09931
 26 Mo    0.00000   -0.00197    2.35978
 27 O     2.47763   -0.00063   -0.42549
 28 O    -2.47763   -0.00063   -0.42549
 29 O    -0.00000    0.00708    2.32214
 30 O     0.00000   -0.01734   -2.99660
 31 Mo   -0.00000    0.25873   -0.09338
 32 Mo    0.00000   -0.01283    0.03607
 33 O     2.61299   -0.03305   -0.26625
 34 O    -2.61299   -0.03305   -0.26625
 35 O    -0.00000    0.03288    2.21827
 36 O     0.00000   -0.02338    0.03168
 37 Mo   -0.00000    0.13497   -0.07786
 38 Mo    0.00000    0.00690   -0.02807
 39 O     0.00164   -0.00834    0.01191
 40 O    -0.00164   -0.00834    0.01191
 41 O     0.00000   -0.03660    0.01433
 42 O     0.00000   -0.01134    0.02439
 43 Mo    0.00000   -0.01167    0.04373
 44 Mo    0.00000   -0.04515    0.11548
 45 O    -0.15685   -0.17744    0.08306
 46 O     0.15685   -0.17744    0.08306
 47 O     0.00000   -0.01868    0.00896
 48 O     0.00000   -0.00227    0.76020
 49 Mo   -0.00000    0.01790   -3.08328
 50 Mo   -0.00000    0.00418    2.34186
 51 O     2.47226    0.00023   -0.42711
 52 O    -2.47226    0.00023   -0.42711
 53 O    -0.00000    0.01761    2.33572
 54 O    -0.00000    0.00616   -2.99300
 55 Mo    0.00000   -0.02927    0.12908
 56 Mo    0.00000   -0.01682   -0.03356
 57 O     2.60207    0.02531   -0.27767
 58 O    -2.60207    0.02531   -0.27767
 59 O     0.00000   -0.07516    2.42768
 60 O    -0.00000    0.01403    0.03055
 61 Mo   -0.00000    0.01967   -0.02213
 62 Mo    0.00000    0.00022   -0.01894
 63 O    -0.00092    0.00172    0.00330
 64 O     0.00092    0.00172    0.00330
 65 O    -0.00000    0.02719   -0.06781
 66 O    -0.00000    0.01373    0.02278
 67 Mo    0.00000    0.00010   -0.04418
 68 Mo   -0.00000    0.10665    0.06278
 69 O    -0.02862   -0.02988    0.04699
 70 O     0.02862   -0.02988    0.04699
 71 O    -0.00000    0.00899    0.01809
 72 N     0.00000   -0.01219    0.17702
 73 N     0.00000   -0.07867   -0.37060
 74 O    -0.00000    0.16935   -0.07477

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.228109   25.564162    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.337682   26.663338    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.080503   24.648309    ( 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  11:25:26  -3.68   +inf  -637.581335    3      1      
iter:   2  11:28:44  -4.42  -3.66  -637.593134    3      1      
iter:   3  11:32:04  -4.81  -3.12  -637.579205    3      1      
iter:   4  11:35:23  -5.24  -3.63  -637.580355    3      1      
iter:   5  11:38:43  -5.54  -4.21  -637.580466    3      1      
iter:   6  11:42:00  -5.47  -4.17  -637.580110    3      1      
iter:   7  11:45:16  -5.75  -4.41  -637.580342    2      1      
iter:   8  11:48:33  -5.95  -4.32  -637.580114    2      1      
iter:   9  11:51:51  -6.25  -4.69  -637.580108    2      1      
iter:  10  11:55:10  -6.88  -4.80  -637.580243    2      1      
iter:  11  11:58:31  -6.89  -4.47  -637.580021    2      1      
iter:  12  12:01:50  -7.18  -4.83  -637.580097    2      1      
iter:  13  12:04:53  -7.55  -5.03  -637.580046    2      1      

Converged after 13 iterations.

Dipole moment: (-59.238697, -43.236032, -0.178402) |e|*Ang

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

Kinetic:       +212.144697
Potential:     -424.263508
External:        +0.000000
XC:            -437.734813
Entropy (-ST):   -1.244618
Local:          +12.895887
--------------------------
Free energy:   -638.202355
Extrapolated:  -637.580046

Fermi level: -5.02915

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.90008    0.04794
  0   319     -4.84733    0.03103
  0   320     -4.83864    0.02878
  0   321     -4.81939    0.02430

  1   318     -5.14582    0.33891
  1   319     -5.12553    0.32173
  1   320     -5.10654    0.30416
  1   321     -5.04625    0.24118



Forces in eV/Ang:
  0 O    -0.00000    0.00726    0.77446
  1 Mo    0.00000   -0.02235   -3.06272
  2 Mo    0.00000   -0.00339    2.35001
  3 O     2.47427    0.00112   -0.42426
  4 O    -2.47427    0.00112   -0.42426
  5 O     0.00000   -0.01692    2.34018
  6 O     0.00000    0.00155   -3.01700
  7 Mo    0.00000   -0.18143   -0.17324
  8 Mo   -0.00000    0.05518   -0.15365
  9 O     2.62233    0.01837   -0.24673
 10 O    -2.62233    0.01837   -0.24673
 11 O     0.00000   -0.03299    2.20435
 12 O     0.00000    0.00507    0.01206
 13 Mo    0.00000   -0.12625   -0.04364
 14 Mo    0.00000   -0.00153   -0.02645
 15 O    -0.00202    0.01228    0.01325
 16 O     0.00202    0.01228    0.01325
 17 O     0.00000   -0.06708    0.61850
 18 O     0.00000    0.00079   -0.02021
 19 Mo   -0.00000    0.02410    0.01318
 20 Mo   -0.00000    0.02366   -1.18015
 21 O    -0.12736    0.13750    0.20942
 22 O     0.12736    0.13750    0.20942
 23 O    -0.00000    0.02132   -0.01523
 24 O     0.00000   -0.00290    0.76740
 25 Mo    0.00000   -0.00464   -3.09876
 26 Mo    0.00000   -0.00194    2.36028
 27 O     2.47813   -0.00060   -0.42540
 28 O    -2.47813   -0.00060   -0.42540
 29 O    -0.00000    0.00706    2.32231
 30 O     0.00000   -0.01734   -2.99569
 31 Mo   -0.00000    0.25877   -0.09331
 32 Mo    0.00000   -0.01289    0.03613
 33 O     2.61265   -0.03305   -0.26602
 34 O    -2.61265   -0.03305   -0.26602
 35 O    -0.00000    0.03290    2.21798
 36 O     0.00000   -0.02343    0.03176
 37 Mo   -0.00000    0.13608   -0.07733
 38 Mo    0.00000    0.00674   -0.02832
 39 O     0.00161   -0.00839    0.01181
 40 O    -0.00161   -0.00839    0.01181
 41 O     0.00000   -0.03930    0.01384
 42 O     0.00000   -0.01141    0.02471
 43 Mo    0.00000   -0.01220    0.04165
 44 Mo    0.00000   -0.04365    0.10472
 45 O    -0.15266   -0.17933    0.07647
 46 O     0.15266   -0.17933    0.07647
 47 O     0.00000   -0.01642    0.00898
 48 O     0.00000   -0.00227    0.76001
 49 Mo   -0.00000    0.01790   -3.08269
 50 Mo   -0.00000    0.00416    2.34238
 51 O     2.47273    0.00022   -0.42702
 52 O    -2.47273    0.00022   -0.42702
 53 O    -0.00000    0.01761    2.33589
 54 O    -0.00000    0.00616   -2.99211
 55 Mo    0.00000   -0.02927    0.12917
 56 Mo    0.00000   -0.01680   -0.03342
 57 O     2.60170    0.02528   -0.27743
 58 O    -2.60170    0.02528   -0.27743
 59 O     0.00000   -0.07518    2.42734
 60 O    -0.00000    0.01382    0.03052
 61 Mo   -0.00000    0.02029   -0.02333
 62 Mo    0.00000    0.00029   -0.01906
 63 O    -0.00095    0.00165    0.00318
 64 O     0.00095    0.00165    0.00318
 65 O    -0.00000    0.02690   -0.06992
 66 O    -0.00000    0.01361    0.02295
 67 Mo    0.00000   -0.00078   -0.04444
 68 Mo   -0.00000    0.11121    0.06781
 69 O    -0.03314   -0.03200    0.05688
 70 O     0.03314   -0.03200    0.05688
 71 O    -0.00000    0.00871    0.01929
 72 N     0.00000   -0.06680   -0.00448
 73 N     0.00000   -0.06766   -0.19375
 74 O    -0.00000    0.18911   -0.07256

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.226090   25.567122    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.340522   26.664752    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.085125   24.646636    ( 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  12:28:25  -3.84   +inf  -637.589072    3      1      
iter:   2  12:31:43  -4.06  -3.26  -637.621019    3      1      
iter:   3  12:35:01  -4.28  -2.85  -637.585033    3      1      
iter:   4  12:38:21  -4.74  -3.06  -637.581110    3      1      
iter:   5  12:41:39  -5.12  -4.21  -637.581095    3      1      
iter:   6  12:44:57  -5.36  -4.09  -637.580784    2      1      
iter:   7  12:48:14  -5.80  -4.34  -637.580776    2      1      
iter:   8  12:51:31  -5.88  -4.49  -637.580616    2      1      
iter:   9  12:54:47  -6.10  -4.65  -637.580664    2      1      
iter:  10  12:58:04  -6.48  -4.81  -637.580508    2      1      
iter:  11  13:01:22  -6.78  -4.64  -637.580656    2      1      
iter:  12  13:04:41  -7.10  -4.80  -637.580665    2      1      
iter:  13  13:08:01  -7.43  -4.82  -637.580630    2      1      

Converged after 13 iterations.

Dipole moment: (-59.238664, -43.236638, -0.176421) |e|*Ang

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

Kinetic:       +212.535060
Potential:     -424.579572
External:        +0.000000
XC:            -437.804916
Entropy (-ST):   -1.244514
Local:          +12.891055
--------------------------
Free energy:   -638.202887
Extrapolated:  -637.580630

Fermi level: -5.02736

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.89818    0.04790
  0   319     -4.84550    0.03102
  0   320     -4.83701    0.02882
  0   321     -4.81756    0.02429

  1   318     -5.14411    0.33897
  1   319     -5.12379    0.32176
  1   320     -5.10482    0.30422
  1   321     -5.04434    0.24104



Forces in eV/Ang:
  0 O    -0.00000    0.00726    0.77451
  1 Mo    0.00000   -0.02234   -3.06332
  2 Mo    0.00000   -0.00340    2.34932
  3 O     2.47376    0.00112   -0.42451
  4 O    -2.47376    0.00112   -0.42451
  5 O     0.00000   -0.01695    2.34005
  6 O     0.00000    0.00154   -3.01798
  7 Mo    0.00000   -0.18143   -0.17395
  8 Mo   -0.00000    0.05515   -0.15414
  9 O     2.62262    0.01837   -0.24692
 10 O    -2.62262    0.01837   -0.24692
 11 O     0.00000   -0.03298    2.20437
 12 O     0.00000    0.00510    0.01231
 13 Mo    0.00000   -0.12648   -0.04273
 14 Mo    0.00000   -0.00154   -0.02562
 15 O    -0.00183    0.01231    0.01369
 16 O     0.00183    0.01231    0.01369
 17 O     0.00000   -0.06606    0.61969
 18 O     0.00000    0.00092   -0.01959
 19 Mo   -0.00000    0.02402    0.01239
 20 Mo   -0.00000    0.02184   -1.18354
 21 O    -0.12790    0.13741    0.20944
 22 O     0.12790    0.13741    0.20944
 23 O    -0.00000    0.02144   -0.01527
 24 O     0.00000   -0.00289    0.76745
 25 Mo    0.00000   -0.00464   -3.09936
 26 Mo    0.00000   -0.00195    2.35958
 27 O     2.47762   -0.00060   -0.42565
 28 O    -2.47762   -0.00060   -0.42565
 29 O    -0.00000    0.00708    2.32209
 30 O     0.00000   -0.01733   -2.99671
 31 Mo   -0.00000    0.25876   -0.09399
 32 Mo    0.00000   -0.01286    0.03568
 33 O     2.61293   -0.03305   -0.26622
 34 O    -2.61293   -0.03305   -0.26622
 35 O    -0.00000    0.03287    2.21827
 36 O     0.00000   -0.02344    0.03187
 37 Mo   -0.00000    0.13629   -0.07685
 38 Mo    0.00000    0.00667   -0.02750
 39 O     0.00168   -0.00839    0.01227
 40 O    -0.00168   -0.00839    0.01227
 41 O     0.00000   -0.03783    0.01169
 42 O     0.00000   -0.01167    0.02498
 43 Mo    0.00000   -0.01256    0.04090
 44 Mo    0.00000   -0.05061    0.01801
 45 O    -0.15298   -0.18011    0.07948
 46 O     0.15298   -0.18011    0.07948
 47 O     0.00000   -0.01749    0.00898
 48 O     0.00000   -0.00228    0.76009
 49 Mo   -0.00000    0.01789   -3.08332
 50 Mo   -0.00000    0.00416    2.34169
 51 O     2.47222    0.00023   -0.42727
 52 O    -2.47222    0.00023   -0.42727
 53 O    -0.00000    0.01761    2.33573
 54 O    -0.00000    0.00614   -2.99311
 55 Mo    0.00000   -0.02925    0.12845
 56 Mo    0.00000   -0.01678   -0.03391
 57 O     2.60198    0.02529   -0.27764
 58 O    -2.60198    0.02529   -0.27764
 59 O     0.00000   -0.07516    2.42763
 60 O    -0.00000    0.01409    0.03069
 61 Mo   -0.00000    0.01931   -0.02219
 62 Mo    0.00000    0.00033   -0.01840
 63 O    -0.00087    0.00167    0.00347
 64 O     0.00087    0.00167    0.00347
 65 O    -0.00000    0.02731   -0.06904
 66 O    -0.00000    0.01382    0.02331
 67 Mo    0.00000    0.00122   -0.04649
 68 Mo   -0.00000    0.10887    0.06275
 69 O    -0.02988   -0.02923    0.05182
 70 O     0.02988   -0.02923    0.05182
 71 O    -0.00000    0.00838    0.01889
 72 N     0.00000   -0.05336   -0.15557
 73 N     0.00000   -0.00739   -0.03605
 74 O    -0.00000    0.18091    0.02445

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.213373   25.566497    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.341599   26.662254    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.108154   24.646092    ( 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  13:38:29  -2.83   +inf  -637.584794    3      1      
iter:   2  13:41:51  -3.63  -3.50  -637.611471    3      1      
iter:   3  13:45:12  -4.07  -2.94  -637.583475    3      1      
iter:   4  13:48:31  -4.41  -3.59  -637.584852    3      1      
iter:   5  13:51:51  -4.58  -3.80  -637.584184    3      1      
iter:   6  13:55:13  -4.69  -4.01  -637.583855    3      1      
iter:   7  13:58:34  -4.96  -4.20  -637.584178    2      1      
iter:   8  14:01:57  -5.24  -4.25  -637.583679    2      1      
iter:   9  14:05:15  -5.68  -4.17  -637.584150    2      1      
iter:  10  14:08:31  -6.07  -4.41  -637.583977    2      1      
iter:  11  14:11:47  -6.36  -4.54  -637.583864    2      1      
iter:  12  14:15:01  -6.52  -4.32  -637.583909    2      1      
iter:  13  14:18:16  -6.84  -4.78  -637.583960    2      1      
iter:  14  14:21:31  -6.98  -4.87  -637.583955    2      1      
iter:  15  14:24:36  -7.11  -5.10  -637.584068    2      1      
iter:  16  14:27:35  -7.60  -4.83  -637.583913    2      1      

Converged after 16 iterations.

Dipole moment: (-59.238717, -43.253828, -0.175140) |e|*Ang

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

Kinetic:       +212.596854
Potential:     -424.628205
External:        +0.000000
XC:            -437.820956
Entropy (-ST):   -1.244602
Local:          +12.890695
--------------------------
Free energy:   -638.206214
Extrapolated:  -637.583913

Fermi level: -5.02629

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.89735    0.04799
  0   319     -4.84436    0.03100
  0   320     -4.83595    0.02883
  0   321     -4.81694    0.02438

  1   318     -5.14294    0.33889
  1   319     -5.12282    0.32186
  1   320     -5.10349    0.30398
  1   321     -5.04346    0.24126



Forces in eV/Ang:
  0 O    -0.00000    0.00725    0.77369
  1 Mo    0.00000   -0.02219   -3.06376
  2 Mo    0.00000   -0.00339    2.34913
  3 O     2.47447    0.00113   -0.42441
  4 O    -2.47447    0.00113   -0.42441
  5 O     0.00000   -0.01696    2.34058
  6 O     0.00000    0.00153   -3.01700
  7 Mo    0.00000   -0.18138   -0.17294
  8 Mo   -0.00000    0.05502   -0.15337
  9 O     2.62265    0.01842   -0.24657
 10 O    -2.62265    0.01842   -0.24657
 11 O     0.00000   -0.03290    2.20463
 12 O     0.00000    0.00553    0.01218
 13 Mo    0.00000   -0.12716   -0.04335
 14 Mo    0.00000   -0.00154   -0.02670
 15 O    -0.00193    0.01221    0.01316
 16 O     0.00193    0.01221    0.01316
 17 O     0.00000   -0.06010    0.62078
 18 O     0.00000    0.00139   -0.02048
 19 Mo   -0.00000    0.02263    0.01714
 20 Mo   -0.00000    0.00928   -1.17540
 21 O    -0.13068    0.13673    0.21063
 22 O     0.13068    0.13673    0.21063
 23 O    -0.00000    0.01883   -0.01098
 24 O     0.00000   -0.00287    0.76670
 25 Mo    0.00000   -0.00470   -3.09973
 26 Mo    0.00000   -0.00195    2.35939
 27 O     2.47834   -0.00060   -0.42557
 28 O    -2.47834   -0.00060   -0.42557
 29 O    -0.00000    0.00710    2.32255
 30 O     0.00000   -0.01736   -2.99567
 31 Mo   -0.00000    0.25876   -0.09278
 32 Mo    0.00000   -0.01267    0.03676
 33 O     2.61287   -0.03306   -0.26588
 34 O    -2.61287   -0.03306   -0.26588
 35 O    -0.00000    0.03282    2.21828
 36 O     0.00000   -0.02341    0.03144
 37 Mo   -0.00000    0.13412   -0.07875
 38 Mo    0.00000    0.00670   -0.02790
 39 O     0.00130   -0.00833    0.01201
 40 O    -0.00130   -0.00833    0.01201
 41 O     0.00000   -0.03250    0.00959
 42 O     0.00000   -0.01195    0.02403
 43 Mo    0.00000   -0.01073    0.04187
 44 Mo    0.00000   -0.00666   -0.01221
 45 O    -0.15899   -0.17480    0.08874
 46 O     0.15899   -0.17480    0.08874
 47 O     0.00000   -0.01774    0.01213
 48 O     0.00000   -0.00229    0.75939
 49 Mo   -0.00000    0.01782   -3.08378
 50 Mo   -0.00000    0.00414    2.34150
 51 O     2.47292    0.00022   -0.42718
 52 O    -2.47292    0.00022   -0.42718
 53 O    -0.00000    0.01759    2.33624
 54 O    -0.00000    0.00614   -2.99208
 55 Mo    0.00000   -0.02926    0.12947
 56 Mo    0.00000   -0.01687   -0.03300
 57 O     2.60201    0.02534   -0.27729
 58 O    -2.60201    0.02534   -0.27729
 59 O     0.00000   -0.07519    2.42791
 60 O    -0.00000    0.01481    0.03046
 61 Mo   -0.00000    0.01714   -0.02069
 62 Mo    0.00000    0.00030   -0.01934
 63 O    -0.00108    0.00189    0.00267
 64 O     0.00108    0.00189    0.00267
 65 O    -0.00000    0.02873   -0.07191
 66 O    -0.00000    0.01477    0.02245
 67 Mo   -0.00000    0.00353   -0.03665
 68 Mo   -0.00000    0.09243    0.07025
 69 O    -0.02074   -0.02014    0.03991
 70 O     0.02074   -0.02014    0.03991
 71 O     0.00000    0.00609    0.02009
 72 N     0.00000   -0.04451   -0.18124
 73 N     0.00000   -0.00501    0.01238
 74 O    -0.00000    0.05606    0.07421

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.200406   25.564598    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.340975   26.659133    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.130145   24.646710    ( 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  14:41:50  -2.85   +inf  -637.604967    3      1      
iter:   2  14:45:08  -3.33  -3.03  -637.876507    3      1      
iter:   3  14:48:28  -3.70  -2.35  -637.586642    3      1      
iter:   4  14:51:47  -4.19  -3.69  -637.586294    3      1      
iter:   5  14:55:05  -4.60  -3.75  -637.585232    3      1      
iter:   6  14:58:22  -4.66  -3.92  -637.585345    2      1      
iter:   7  15:01:39  -4.86  -4.20  -637.585371    2      1      
iter:   8  15:04:56  -5.26  -4.35  -637.585588    2      1      
iter:   9  15:08:13  -5.62  -4.38  -637.585073    2      1      
iter:  10  15:11:33  -6.10  -4.24  -637.585431    2      1      
iter:  11  15:14:53  -6.28  -4.41  -637.585574    2      1      
iter:  12  15:18:12  -6.71  -4.38  -637.585302    2      1      
iter:  13  15:21:32  -6.75  -4.63  -637.585314    2      1      
iter:  14  15:24:51  -6.77  -4.75  -637.585332    2      1      
iter:  15  15:27:57  -7.11  -4.82  -637.585394    2      1      
iter:  16  15:31:02  -7.47  -4.95  -637.585364    2      1      

Converged after 16 iterations.

Dipole moment: (-59.238698, -43.272836, -0.174339) |e|*Ang

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

Kinetic:       +212.461311
Potential:     -424.520548
External:        +0.000000
XC:            -437.795465
Entropy (-ST):   -1.244588
Local:          +12.891632
--------------------------
Free energy:   -638.207658
Extrapolated:  -637.585364

Fermi level: -5.02546

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.89629    0.04790
  0   319     -4.84336    0.03096
  0   320     -4.83565    0.02896
  0   321     -4.81678    0.02453

  1   318     -5.14204    0.33884
  1   319     -5.12174    0.32164
  1   320     -5.10276    0.30408
  1   321     -5.04246    0.24106



Forces in eV/Ang:
  0 O    -0.00000    0.00723    0.77414
  1 Mo    0.00000   -0.02200   -3.06273
  2 Mo    0.00000   -0.00336    2.34993
  3 O     2.47416    0.00117   -0.42400
  4 O    -2.47416    0.00117   -0.42400
  5 O     0.00000   -0.01692    2.34031
  6 O     0.00000    0.00154   -3.01702
  7 Mo    0.00000   -0.18128   -0.17333
  8 Mo   -0.00000    0.05491   -0.15348
  9 O     2.62237    0.01849   -0.24657
 10 O    -2.62237    0.01849   -0.24657
 11 O     0.00000   -0.03279    2.20401
 12 O     0.00000    0.00622    0.01203
 13 Mo    0.00000   -0.12784   -0.04378
 14 Mo    0.00000   -0.00167   -0.02701
 15 O    -0.00201    0.01213    0.01305
 16 O     0.00201    0.01213    0.01305
 17 O     0.00000   -0.05505    0.62146
 18 O     0.00000    0.00147   -0.02095
 19 Mo   -0.00000    0.02230    0.01560
 20 Mo    0.00000    0.00051   -1.17170
 21 O    -0.13188    0.13645    0.20800
 22 O     0.13188    0.13645    0.20800
 23 O    -0.00000    0.01844   -0.01106
 24 O     0.00000   -0.00285    0.76722
 25 Mo    0.00000   -0.00480   -3.09862
 26 Mo    0.00000   -0.00200    2.36019
 27 O     2.47801   -0.00061   -0.42518
 28 O    -2.47801   -0.00061   -0.42518
 29 O    -0.00000    0.00709    2.32223
 30 O     0.00000   -0.01735   -2.99569
 31 Mo   -0.00000    0.25875   -0.09306
 32 Mo    0.00000   -0.01250    0.03679
 33 O     2.61249   -0.03309   -0.26582
 34 O    -2.61249   -0.03309   -0.26582
 35 O    -0.00000    0.03277    2.21769
 36 O     0.00000   -0.02347    0.03108
 37 Mo   -0.00000    0.13106   -0.08141
 38 Mo    0.00000    0.00681   -0.02843
 39 O     0.00114   -0.00821    0.01219
 40 O    -0.00114   -0.00821    0.01219
 41 O     0.00000   -0.02650    0.01169
 42 O     0.00000   -0.01185    0.02375
 43 Mo    0.00000   -0.00956    0.04021
 44 Mo   -0.00000    0.01937    0.01369
 45 O    -0.16670   -0.16944    0.09977
 46 O     0.16670   -0.16944    0.09977
 47 O     0.00000   -0.02081    0.01087
 48 O     0.00000   -0.00229    0.75994
 49 Mo   -0.00000    0.01775   -3.08281
 50 Mo   -0.00000    0.00414    2.34232
 51 O     2.47262    0.00020   -0.42678
 52 O    -2.47262    0.00020   -0.42678
 53 O    -0.00000    0.01756    2.33591
 54 O    -0.00000    0.00609   -2.99213
 55 Mo    0.00000   -0.02931    0.12910
 56 Mo    0.00000   -0.01699   -0.03292
 57 O     2.60174    0.02538   -0.27726
 58 O    -2.60174    0.02538   -0.27726
 59 O     0.00000   -0.07521    2.42748
 60 O    -0.00000    0.01541    0.03025
 61 Mo   -0.00000    0.01613   -0.01941
 62 Mo    0.00000    0.00038   -0.01969
 63 O    -0.00097    0.00200    0.00269
 64 O     0.00097    0.00200    0.00269
 65 O    -0.00000    0.03028   -0.07212
 66 O    -0.00000    0.01543    0.02172
 67 Mo   -0.00000    0.00544   -0.03625
 68 Mo   -0.00000    0.07794    0.06522
 69 O    -0.01008   -0.01279    0.02193
 70 O     0.01008   -0.01279    0.02193
 71 O     0.00000    0.00561    0.01702
 72 N     0.00000   -0.07178   -0.16186
 73 N     0.00000   -0.02547   -0.00531
 74 O    -0.00000    0.07201    0.04998

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.185919   25.562427    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.339822   26.655355    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.154116   24.647348    ( 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  15:44:43  -2.76   +inf  -637.589544    3      1      
iter:   2  15:48:02  -3.54  -3.30  -637.635269    3      1      
iter:   3  15:51:22  -3.94  -2.79  -637.585696    3      1      
iter:   4  15:54:40  -4.31  -3.27  -637.586766    3      1      
iter:   5  15:58:01  -4.54  -3.85  -637.585742    3      1      
iter:   6  16:01:18  -4.63  -3.97  -637.586244    2      1      
iter:   7  16:04:34  -4.96  -4.12  -637.585815    2      1      
iter:   8  16:07:51  -5.29  -4.24  -637.587431    3      1      
iter:   9  16:11:05  -5.49  -3.74  -637.585898    3      1      
iter:  10  16:14:18  -5.91  -4.29  -637.585930    2      1      
iter:  11  16:17:32  -6.36  -4.55  -637.586053    2      1      
iter:  12  16:20:46  -6.61  -4.53  -637.585931    2      1      
iter:  13  16:23:57  -6.69  -4.74  -637.585948    2      1      
iter:  14  16:27:10  -6.78  -4.79  -637.585858    2      1      
iter:  15  16:30:27  -6.82  -4.59  -637.586618    2      1      
iter:  16  16:33:42  -6.84  -4.09  -637.585959    2      1      
iter:  17  16:36:47  -7.39  -5.10  -637.585994    2      1      
iter:  18  16:39:48  -7.60  -5.14  -637.585983    2      1      

Converged after 18 iterations.

Dipole moment: (-59.238698, -43.295260, -0.174339) |e|*Ang

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

Kinetic:       +212.299926
Potential:     -424.390038
External:        +0.000000
XC:            -437.765301
Entropy (-ST):   -1.244563
Local:          +12.891711
--------------------------
Free energy:   -638.208265
Extrapolated:  -637.585983

Fermi level: -5.02563

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.89644    0.04790
  0   319     -4.84343    0.03093
  0   320     -4.83606    0.02902
  0   321     -4.81746    0.02464

  1   318     -5.14226    0.33888
  1   319     -5.12209    0.32180
  1   320     -5.10281    0.30395
  1   321     -5.04256    0.24098



Forces in eV/Ang:
  0 O    -0.00000    0.00721    0.77402
  1 Mo    0.00000   -0.02186   -3.06380
  2 Mo    0.00000   -0.00340    2.34888
  3 O     2.47377    0.00115   -0.42445
  4 O    -2.47377    0.00115   -0.42445
  5 O     0.00000   -0.01695    2.34037
  6 O     0.00000    0.00152   -3.01776
  7 Mo    0.00000   -0.18124   -0.17356
  8 Mo   -0.00000    0.05480   -0.15432
  9 O     2.62295    0.01851   -0.24652
 10 O    -2.62295    0.01851   -0.24652
 11 O     0.00000   -0.03277    2.20468
 12 O     0.00000    0.00677    0.01264
 13 Mo    0.00000   -0.12855   -0.04240
 14 Mo    0.00000   -0.00179   -0.02570
 15 O    -0.00193    0.01196    0.01329
 16 O     0.00193    0.01196    0.01329
 17 O     0.00000   -0.04928    0.62362
 18 O     0.00000    0.00191   -0.02029
 19 Mo   -0.00000    0.02173    0.01752
 20 Mo    0.00000   -0.00934   -1.16403
 21 O    -0.13460    0.13567    0.20749
 22 O     0.13460    0.13567    0.20749
 23 O    -0.00000    0.01728   -0.01114
 24 O     0.00000   -0.00281    0.76720
 25 Mo    0.00000   -0.00493   -3.09959
 26 Mo    0.00000   -0.00199    2.35913
 27 O     2.47769   -0.00062   -0.42563
 28 O    -2.47769   -0.00062   -0.42563
 29 O    -0.00000    0.00715    2.32224
 30 O     0.00000   -0.01736   -2.99643
 31 Mo   -0.00000    0.25874   -0.09317
 32 Mo    0.00000   -0.01232    0.03653
 33 O     2.61298   -0.03307   -0.26586
 34 O    -2.61298   -0.03307   -0.26586
 35 O    -0.00000    0.03274    2.21843
 36 O     0.00000   -0.02337    0.03128
 37 Mo   -0.00000    0.12765   -0.08203
 38 Mo    0.00000    0.00690   -0.02679
 39 O     0.00108   -0.00811    0.01274
 40 O    -0.00108   -0.00811    0.01274
 41 O     0.00000   -0.02083    0.01479
 42 O     0.00000   -0.01197    0.02329
 43 Mo    0.00000   -0.00837    0.03921
 44 Mo   -0.00000    0.06366    0.05671
 45 O    -0.17524   -0.16238    0.11096
 46 O     0.17524   -0.16238    0.11096
 47 O     0.00000   -0.02205    0.00984
 48 O     0.00000   -0.00231    0.75997
 49 Mo   -0.00000    0.01775   -3.08390
 50 Mo   -0.00000    0.00415    2.34124
 51 O     2.47225    0.00025   -0.42722
 52 O    -2.47225    0.00025   -0.42722
 53 O    -0.00000    0.01752    2.33590
 54 O    -0.00000    0.00608   -2.99288
 55 Mo    0.00000   -0.02928    0.12882
 56 Mo    0.00000   -0.01712   -0.03359
 57 O     2.60229    0.02544   -0.27726
 58 O    -2.60229    0.02544   -0.27726
 59 O     0.00000   -0.07520    2.42856
 60 O    -0.00000    0.01599    0.03076
 61 Mo   -0.00000    0.01482   -0.01592
 62 Mo    0.00000    0.00045   -0.01845
 63 O    -0.00095    0.00226    0.00287
 64 O     0.00095    0.00226    0.00287
 65 O    -0.00000    0.03191   -0.07175
 66 O    -0.00000    0.01628    0.02148
 67 Mo   -0.00000    0.00843   -0.03164
 68 Mo   -0.00000    0.06266    0.06253
 69 O     0.00151   -0.00343    0.00538
 70 O    -0.00151   -0.00343    0.00538
 71 O     0.00000    0.00360    0.01483
 72 N     0.00000   -0.01193   -0.11742
 73 N     0.00000   -0.04480   -0.00562
 74 O     0.00000   -0.05081   -0.00389

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.186258   25.561623    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.338124   26.654904    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.153154   24.647512    ( 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  16:52:12  -4.86   +inf  -637.586188    3      1      
iter:   2  16:55:32  -5.14  -3.83  -637.587129    3      1      
iter:   3  16:58:51  -5.26  -3.49  -637.588903    3      1      
iter:   4  17:02:09  -5.79  -3.63  -637.586145    2      1      
iter:   5  17:05:26  -6.08  -4.81  -637.586147    2      1      
iter:   6  17:08:41  -6.45  -4.97  -637.586190    2      1      
iter:   7  17:11:53  -7.13  -5.16  -637.586173    2      1      
iter:   8  17:15:08  -7.31  -5.29  -637.586232    2      1      
iter:   9  17:18:24  -7.56  -5.13  -637.586165    2      1      

Converged after 9 iterations.

Dipole moment: (-59.238702, -43.295969, -0.174623) |e|*Ang

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

Kinetic:       +212.273187
Potential:     -424.368378
External:        +0.000000
XC:            -437.760613
Entropy (-ST):   -1.244636
Local:          +12.891957
--------------------------
Free energy:   -638.208484
Extrapolated:  -637.586165

Fermi level: -5.02583

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.89682    0.04796
  0   319     -4.84365    0.03094
  0   320     -4.83607    0.02897
  0   321     -4.81763    0.02463

  1   318     -5.14242    0.33884
  1   319     -5.12235    0.32185
  1   320     -5.10289    0.30385
  1   321     -5.04291    0.24116



Forces in eV/Ang:
  0 O    -0.00000    0.00720    0.77370
  1 Mo    0.00000   -0.02187   -3.06376
  2 Mo    0.00000   -0.00339    2.34944
  3 O     2.47422    0.00116   -0.42431
  4 O    -2.47422    0.00116   -0.42431
  5 O     0.00000   -0.01695    2.34061
  6 O     0.00000    0.00151   -3.01735
  7 Mo    0.00000   -0.18124   -0.17315
  8 Mo   -0.00000    0.05481   -0.15395
  9 O     2.62289    0.01849   -0.24647
 10 O    -2.62289    0.01849   -0.24647
 11 O     0.00000   -0.03279    2.20455
 12 O     0.00000    0.00676    0.01248
 13 Mo    0.00000   -0.12837   -0.04264
 14 Mo    0.00000   -0.00181   -0.02590
 15 O    -0.00208    0.01197    0.01324
 16 O     0.00208    0.01197    0.01324
 17 O     0.00000   -0.04969    0.62284
 18 O     0.00000    0.00174   -0.02071
 19 Mo   -0.00000    0.02188    0.01805
 20 Mo    0.00000   -0.00640   -1.16141
 21 O    -0.13400    0.13580    0.20707
 22 O     0.13400    0.13580    0.20707
 23 O    -0.00000    0.01781   -0.01103
 24 O     0.00000   -0.00281    0.76687
 25 Mo    0.00000   -0.00493   -3.09955
 26 Mo    0.00000   -0.00198    2.35970
 27 O     2.47813   -0.00062   -0.42549
 28 O    -2.47813   -0.00062   -0.42549
 29 O    -0.00000    0.00716    2.32253
 30 O     0.00000   -0.01737   -2.99599
 31 Mo   -0.00000    0.25875   -0.09275
 32 Mo    0.00000   -0.01231    0.03688
 33 O     2.61290   -0.03306   -0.26581
 34 O    -2.61290   -0.03306   -0.26581
 35 O    -0.00000    0.03276    2.21829
 36 O     0.00000   -0.02338    0.03108
 37 Mo   -0.00000    0.12778   -0.08204
 38 Mo    0.00000    0.00691   -0.02682
 39 O     0.00092   -0.00812    0.01261
 40 O    -0.00092   -0.00812    0.01261
 41 O     0.00000   -0.02090    0.01456
 42 O     0.00000   -0.01189    0.02267
 43 Mo    0.00000   -0.00846    0.04107
 44 Mo   -0.00000    0.06432    0.06387
 45 O    -0.17585   -0.16248    0.11211
 46 O     0.17585   -0.16248    0.11211
 47 O     0.00000   -0.02250    0.01073
 48 O     0.00000   -0.00230    0.75965
 49 Mo   -0.00000    0.01775   -3.08385
 50 Mo   -0.00000    0.00415    2.34180
 51 O     2.47270    0.00024   -0.42708
 52 O    -2.47270    0.00024   -0.42708
 53 O    -0.00000    0.01752    2.33617
 54 O    -0.00000    0.00610   -2.99245
 55 Mo    0.00000   -0.02929    0.12924
 56 Mo    0.00000   -0.01713   -0.03323
 57 O     2.60223    0.02544   -0.27721
 58 O    -2.60223    0.02544   -0.27721
 59 O     0.00000   -0.07521    2.42838
 60 O    -0.00000    0.01596    0.03053
 61 Mo   -0.00000    0.01474   -0.01587
 62 Mo    0.00000    0.00048   -0.01859
 63 O    -0.00116    0.00224    0.00275
 64 O     0.00116    0.00224    0.00275
 65 O    -0.00000    0.03164   -0.07164
 66 O    -0.00000    0.01625    0.02133
 67 Mo   -0.00000    0.00834   -0.03099
 68 Mo   -0.00000    0.06305    0.06127
 69 O     0.00126   -0.00412    0.00568
 70 O    -0.00126   -0.00412    0.00568
 71 O     0.00000    0.00383    0.01502
 72 N    -0.00000    0.00638   -0.11445
 73 N     0.00000   -0.04222   -0.00731
 74 O     0.00000   -0.05665   -0.01114

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.199528   25.562370    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.335966   26.657910    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.129546   24.647893    ( 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  17:46:26  -2.78   +inf  -637.596657    3      1      
iter:   2  17:49:47  -3.41  -3.14  -637.736204    3      1      
iter:   3  17:53:09  -3.81  -2.48  -637.587386    3      1      
iter:   4  17:56:33  -4.20  -3.62  -637.586575    3      1      
iter:   5  17:59:55  -4.51  -3.81  -637.586018    3      1      
iter:   6  18:03:18  -4.56  -4.06  -637.586202    3      1      
iter:   7  18:06:39  -4.92  -4.15  -637.585850    2      1      
iter:   8  18:10:00  -5.23  -4.26  -637.586323    2      1      
iter:   9  18:13:20  -5.59  -4.25  -637.585849    2      1      
iter:  10  18:16:41  -6.07  -4.41  -637.585919    2      1      
iter:  11  18:20:02  -6.34  -4.49  -637.586145    2      1      
iter:  12  18:23:21  -6.62  -4.33  -637.585962    2      1      
iter:  13  18:26:43  -6.68  -4.78  -637.585975    2      1      
iter:  14  18:30:03  -6.80  -4.87  -637.585941    2      1      
iter:  15  18:33:24  -7.27  -4.92  -637.586064    2      1      
iter:  16  18:36:44  -7.56  -4.84  -637.585961    2      1      

Converged after 16 iterations.

Dipole moment: (-59.238683, -43.277884, -0.175186) |e|*Ang

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

Kinetic:       +212.252066
Potential:     -424.353643
External:        +0.000000
XC:            -437.756684
Entropy (-ST):   -1.244594
Local:          +12.894598
--------------------------
Free energy:   -638.208258
Extrapolated:  -637.585961

Fermi level: -5.02626

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.89717    0.04794
  0   319     -4.84419    0.03097
  0   320     -4.83634    0.02893
  0   321     -4.81754    0.02452

  1   318     -5.14287    0.33886
  1   319     -5.12268    0.32177
  1   320     -5.10349    0.30401
  1   321     -5.04329    0.24110



Forces in eV/Ang:
  0 O    -0.00000    0.00722    0.77426
  1 Mo    0.00000   -0.02202   -3.06302
  2 Mo    0.00000   -0.00338    2.34976
  3 O     2.47408    0.00115   -0.42411
  4 O    -2.47408    0.00115   -0.42411
  5 O     0.00000   -0.01695    2.34043
  6 O     0.00000    0.00154   -3.01742
  7 Mo    0.00000   -0.18127   -0.17316
  8 Mo   -0.00000    0.05491   -0.15350
  9 O     2.62272    0.01847   -0.24644
 10 O    -2.62272    0.01847   -0.24644
 11 O     0.00000   -0.03285    2.20451
 12 O     0.00000    0.00623    0.01243
 13 Mo    0.00000   -0.12751   -0.04290
 14 Mo    0.00000   -0.00181   -0.02615
 15 O    -0.00204    0.01207    0.01354
 16 O     0.00204    0.01207    0.01354
 17 O     0.00000   -0.05584    0.62095
 18 O     0.00000    0.00127   -0.02094
 19 Mo   -0.00000    0.02214    0.01518
 20 Mo   -0.00000    0.00866   -1.16442
 21 O    -0.13143    0.13669    0.20624
 22 O     0.13143    0.13669    0.20624
 23 O    -0.00000    0.02062   -0.01239
 24 O     0.00000   -0.00284    0.76735
 25 Mo    0.00000   -0.00483   -3.09890
 26 Mo    0.00000   -0.00198    2.36003
 27 O     2.47797   -0.00062   -0.42528
 28 O    -2.47797   -0.00062   -0.42528
 29 O    -0.00000    0.00713    2.32238
 30 O     0.00000   -0.01736   -2.99609
 31 Mo   -0.00000    0.25873   -0.09291
 32 Mo    0.00000   -0.01251    0.03685
 33 O     2.61284   -0.03309   -0.26573
 34 O    -2.61284   -0.03309   -0.26573
 35 O    -0.00000    0.03279    2.21812
 36 O     0.00000   -0.02339    0.03136
 37 Mo   -0.00000    0.13058   -0.08075
 38 Mo    0.00000    0.00703   -0.02721
 39 O     0.00122   -0.00824    0.01253
 40 O    -0.00122   -0.00824    0.01253
 41 O     0.00000   -0.02649    0.01329
 42 O     0.00000   -0.01128    0.02364
 43 Mo    0.00000   -0.00896    0.04265
 44 Mo   -0.00000    0.02495    0.06764
 45 O    -0.17050   -0.16770    0.10312
 46 O     0.17050   -0.16770    0.10312
 47 O     0.00000   -0.02210    0.00955
 48 O     0.00000   -0.00230    0.76007
 49 Mo   -0.00000    0.01779   -3.08309
 50 Mo   -0.00000    0.00415    2.34212
 51 O     2.47255    0.00023   -0.42688
 52 O    -2.47255    0.00023   -0.42688
 53 O    -0.00000    0.01756    2.33605
 54 O    -0.00000    0.00610   -2.99253
 55 Mo    0.00000   -0.02928    0.12920
 56 Mo    0.00000   -0.01699   -0.03292
 57 O     2.60209    0.02540   -0.27715
 58 O    -2.60209    0.02540   -0.27715
 59 O     0.00000   -0.07518    2.42799
 60 O    -0.00000    0.01522    0.03066
 61 Mo   -0.00000    0.01623   -0.01809
 62 Mo    0.00000    0.00038   -0.01866
 63 O    -0.00086    0.00209    0.00334
 64 O     0.00086    0.00209    0.00334
 65 O    -0.00000    0.02994   -0.06935
 66 O    -0.00000    0.01503    0.02215
 67 Mo   -0.00000    0.00552   -0.03767
 68 Mo   -0.00000    0.07956    0.05787
 69 O    -0.00799   -0.01322    0.01890
 70 O     0.00799   -0.01322    0.01890
 71 O     0.00000    0.00589    0.01561
 72 N     0.00000   -0.02576   -0.11053
 73 N     0.00000   -0.04519   -0.06527
 74 O     0.00000   -0.00895   -0.00945

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.200519   25.563687    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.337469   26.659139    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.127485   24.647739    ( 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  18:51:54  -4.64   +inf  -637.587980    2      1      
iter:   2  18:55:18  -4.85  -3.67  -637.589391    3      1      
