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

User:   hao@node249.cluster
Date:   Thu May 27 16:58:24 2021
Arch:   x86_64
Pid:    3652
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: 175.54 MiB
  Calculator: 1182.99 MiB
    Density: 82.61 MiB
      Arrays: 17.70 MiB
      Localized functions: 58.17 MiB
      Mixer: 6.74 MiB
    Hamiltonian: 15.35 MiB
      Arrays: 11.57 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.78 MiB
    Wavefunctions: 1085.03 MiB
      Arrays psit_nG: 522.89 MiB
      Eigensolver: 552.61 MiB
      Projections: 1.62 MiB
      Projectors: 7.91 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.212751   27.847599    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.279004   28.127988    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.098202   24.652038    ( 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  17:02:41  +0.94   +inf  -772.068429    3      1      
iter:   2  17:05:47  +0.14  -0.93  -730.756727    4      1      
iter:   3  17:08:54  +0.63  -0.99  -1010.462313    37     1      
iter:   4  17:12:00  +0.06  -0.81  -643.280730    4      1      
iter:   5  17:15:04  -0.06  -1.32  -659.618373    34     1      
iter:   6  17:18:08  -0.88  -1.29  -640.496329    37     1      
iter:   7  17:21:15  -1.12  -1.40  -639.684273    4      1      
iter:   8  17:24:25  -1.16  -1.42  -638.953002    4      1      
iter:   9  17:27:34  -1.05  -1.49  -638.470129    4      1      
iter:  10  17:30:42  -1.10  -1.62  -639.343817    4      1      
iter:  11  17:33:47  -1.34  -1.71  -638.942863    3      1      
iter:  12  17:36:53  -1.71  -1.78  -638.131100    3      1      
iter:  13  17:39:58  -1.84  -1.84  -638.038307    4      1      
iter:  14  17:43:07  -1.82  -1.90  -637.453072    3      1      
iter:  15  17:46:15  -1.83  -2.09  -637.492477    3      1      
iter:  16  17:49:24  -2.19  -2.13  -637.479850    3      1      
iter:  17  17:52:32  -2.60  -2.16  -637.453677    3      1      
iter:  18  17:55:41  -2.78  -2.23  -637.995938    3      1      
iter:  19  17:58:50  -2.51  -2.09  -637.559364    4      1      
iter:  20  18:01:58  -2.96  -2.38  -637.509813    3      1      
iter:  21  18:05:01  -3.05  -2.53  -637.552365    3      1      
iter:  22  18:08:06  -3.28  -2.54  -637.469312    3      1      
iter:  23  18:11:11  -3.59  -2.88  -637.459349    2      1      
iter:  24  18:14:19  -4.14  -3.03  -637.454125    3      1      
iter:  25  18:17:24  -4.18  -3.19  -637.452167    3      1      
iter:  26  18:20:27  -4.68  -3.36  -637.450491    2      1      
iter:  27  18:23:31  -4.84  -3.45  -637.453034    3      1      
iter:  28  18:26:35  -5.33  -3.43  -637.451864    3      1      
iter:  29  18:29:42  -5.41  -3.53  -637.451190    3      1      
iter:  30  18:32:50  -5.07  -3.59  -637.451868    3      1      
iter:  31  18:35:58  -5.40  -3.62  -637.451460    3      1      
iter:  32  18:39:06  -5.41  -3.80  -637.450780    3      1      
iter:  33  18:42:14  -5.79  -4.21  -637.451361    2      1      
iter:  34  18:45:18  -6.17  -4.18  -637.450943    2      1      
iter:  35  18:48:23  -6.10  -4.37  -637.450989    2      1      
iter:  36  18:51:30  -6.35  -4.56  -637.451163    2      1      
iter:  37  18:54:37  -6.59  -4.46  -637.451052    2      1      
iter:  38  18:57:45  -6.75  -4.65  -637.451032    2      1      
iter:  39  19:00:53  -6.79  -4.74  -637.451002    2      1      
iter:  40  19:04:00  -6.88  -4.82  -637.451081    2      1      
iter:  41  19:07:08  -6.97  -4.83  -637.450992    2      1      
iter:  42  19:10:15  -6.99  -4.88  -637.451183    2      1      
iter:  43  19:13:23  -7.05  -4.58  -637.451060    2      1      
iter:  44  19:16:30  -7.17  -5.20  -637.451046    2      1      
iter:  45  19:19:30  -7.28  -5.31  -637.451050    2      1      
iter:  46  19:22:28  -7.33  -5.33  -637.451038    2      1      
iter:  47  19:25:25  -7.41  -5.48  -637.451044    2      1      

Converged after 47 iterations.

Dipole moment: (-59.240016, -42.710567, -0.357707) |e|*Ang

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

Kinetic:       +212.228271
Potential:     -424.365834
External:        +0.000000
XC:            -437.567314
Entropy (-ST):   -1.244762
Local:          +12.876214
--------------------------
Free energy:   -638.073424
Extrapolated:  -637.451044

Fermi level: -5.20152

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.07241    0.04792
  0   319     -5.01901    0.03085
  0   320     -5.01209    0.02906
  0   321     -4.99094    0.02412

  1   318     -5.31846    0.33913
  1   319     -5.29788    0.32171
  1   320     -5.27851    0.30377
  1   321     -5.21833    0.24085



Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.78303
  1 Mo    0.00000   -0.02416   -3.07244
  2 Mo    0.00000   -0.00341    2.34897
  3 O     2.47218    0.00105   -0.42427
  4 O    -2.47218    0.00105   -0.42427
  5 O     0.00000   -0.01749    2.34293
  6 O    -0.00000    0.00138   -3.02006
  7 Mo    0.00000   -0.18155   -0.17280
  8 Mo   -0.00000    0.05502   -0.15987
  9 O     2.62257    0.01824   -0.24602
 10 O    -2.62257    0.01824   -0.24602
 11 O     0.00000   -0.03293    2.20321
 12 O     0.00000    0.00669    0.02544
 13 Mo    0.00000   -0.15545   -0.03044
 14 Mo    0.00000   -0.00234   -0.02201
 15 O    -0.00284    0.01178    0.01476
 16 O     0.00284    0.01178    0.01476
 17 O     0.00000   -0.10080    0.58766
 18 O    -0.00000    0.00213   -0.03059
 19 Mo   -0.00000    0.02751    0.05056
 20 Mo   -0.00000    0.09926   -1.52612
 21 O    -0.11663    0.15361    0.24253
 22 O     0.11663    0.15361    0.24253
 23 O    -0.00000    0.02481   -0.08006
 24 O     0.00000   -0.00314    0.77420
 25 Mo    0.00000   -0.00112   -3.10772
 26 Mo    0.00000   -0.00198    2.35891
 27 O     2.47604   -0.00050   -0.42539
 28 O    -2.47604   -0.00050   -0.42539
 29 O    -0.00000    0.00625    2.32434
 30 O     0.00000   -0.01758   -2.99861
 31 Mo   -0.00000    0.25914   -0.09255
 32 Mo    0.00000   -0.01439    0.02264
 33 O     2.61374   -0.03246   -0.26514
 34 O    -2.61374   -0.03246   -0.26514
 35 O    -0.00000    0.03294    2.21861
 36 O     0.00000   -0.03026    0.04850
 37 Mo   -0.00000    0.17469   -0.07389
 38 Mo    0.00000    0.00669   -0.02574
 39 O     0.00109   -0.00842    0.01196
 40 O    -0.00109   -0.00842    0.01196
 41 O     0.00000   -0.04698    0.01127
 42 O     0.00000   -0.01316    0.01568
 43 Mo    0.00000   -0.02286    0.09858
 44 Mo    0.00000   -0.05312    0.37129
 45 O    -0.17156   -0.19868    0.09666
 46 O     0.17156   -0.19868    0.09666
 47 O     0.00000   -0.00021   -0.02219
 48 O     0.00000   -0.00192    0.76774
 49 Mo   -0.00000    0.01658   -3.09097
 50 Mo   -0.00000    0.00418    2.34096
 51 O     2.47072    0.00021   -0.42696
 52 O    -2.47072    0.00021   -0.42696
 53 O    -0.00000    0.01825    2.33734
 54 O    -0.00000    0.00630   -2.99488
 55 Mo    0.00000   -0.02928    0.13049
 56 Mo    0.00000   -0.01456   -0.04293
 57 O     2.60221    0.02490   -0.27608
 58 O    -2.60221    0.02490   -0.27608
 59 O     0.00000   -0.07542    2.42840
 60 O    -0.00000    0.01591    0.04105
 61 Mo   -0.00000    0.01373   -0.03710
 62 Mo    0.00000    0.00174   -0.02356
 63 O    -0.00187    0.00211    0.00274
 64 O     0.00187    0.00211    0.00274
 65 O    -0.00000    0.05342   -0.07996
 66 O    -0.00000    0.01720    0.02251
 67 Mo   -0.00000    0.00947    0.03501
 68 Mo   -0.00000    0.09271    0.12361
 69 O    -0.03561   -0.02257    0.03784
 70 O     0.03561   -0.02257    0.03784
 71 O     0.00000   -0.01998   -0.03003
 72 N     0.00000   -0.34096   -0.07498
 73 N    -0.00000    0.31061    0.15886
 74 O    -0.00000    0.01762   -0.29355

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.211160   27.844478    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.284672   28.129332    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.098588   24.648998    ( 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  19:53:37  -3.38   +inf  -637.491494    4      1      
iter:   2  19:56:46  -3.24  -2.88  -637.816211    4      1      
iter:   3  19:59:58  -3.70  -2.30  -637.487174    3      1      
iter:   4  20:03:11  -4.15  -2.88  -637.456080    3      1      
iter:   5  20:06:22  -4.63  -3.63  -637.454070    3      1      
iter:   6  20:09:40  -4.56  -3.77  -637.452493    3      1      
iter:   7  20:12:56  -4.54  -3.86  -637.450884    3      1      
iter:   8  20:16:07  -4.69  -3.79  -637.455556    3      1      
iter:   9  20:19:22  -4.83  -3.37  -637.450078    3      1      
iter:  10  20:22:37  -5.51  -3.84  -637.449861    3      1      
iter:  11  20:25:52  -6.24  -4.11  -637.450057    2      1      
iter:  12  20:29:08  -6.12  -4.19  -637.449960    3      1      
iter:  13  20:32:23  -6.11  -4.40  -637.450025    3      1      
iter:  14  20:35:38  -6.20  -4.35  -637.449722    3      1      
iter:  15  20:38:54  -6.19  -4.48  -637.450241    3      1      
iter:  16  20:42:00  -6.43  -4.19  -637.449805    3      1      
iter:  17  20:45:03  -6.90  -4.71  -637.449777    2      1      
iter:  18  20:48:06  -7.14  -4.79  -637.449771    2      1      
iter:  19  20:51:02  -7.54  -4.87  -637.449761    2      1      

Converged after 19 iterations.

Dipole moment: (-59.239938, -42.710966, -0.349719) |e|*Ang

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

Kinetic:       +211.340113
Potential:     -423.671681
External:        +0.000000
XC:            -437.363805
Entropy (-ST):   -1.244801
Local:          +12.868012
--------------------------
Free energy:   -638.072161
Extrapolated:  -637.449761

Fermi level: -5.19413

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06513    0.04797
  0   319     -5.01163    0.03085
  0   320     -5.00473    0.02906
  0   321     -4.98336    0.02408

  1   318     -5.31101    0.33908
  1   319     -5.29054    0.32175
  1   320     -5.27101    0.30367
  1   321     -5.21106    0.24099



Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.78346
  1 Mo    0.00000   -0.02416   -3.07111
  2 Mo    0.00000   -0.00341    2.35057
  3 O     2.47270    0.00105   -0.42313
  4 O    -2.47270    0.00105   -0.42313
  5 O     0.00000   -0.01750    2.34307
  6 O    -0.00000    0.00137   -3.02002
  7 Mo    0.00000   -0.18152   -0.17259
  8 Mo   -0.00000    0.05501   -0.15967
  9 O     2.62260    0.01824   -0.24605
 10 O    -2.62260    0.01824   -0.24605
 11 O     0.00000   -0.03297    2.20325
 12 O     0.00000    0.00658    0.02539
 13 Mo    0.00000   -0.15547   -0.02986
 14 Mo    0.00000   -0.00240   -0.02119
 15 O    -0.00275    0.01179    0.01512
 16 O     0.00275    0.01179    0.01512
 17 O     0.00000   -0.10066    0.58839
 18 O    -0.00000    0.00211   -0.03033
 19 Mo   -0.00000    0.02804    0.04754
 20 Mo   -0.00000    0.09835   -1.52861
 21 O    -0.11558    0.15359    0.24092
 22 O     0.11558    0.15359    0.24092
 23 O    -0.00000    0.02496   -0.07912
 24 O     0.00000   -0.00313    0.77460
 25 Mo    0.00000   -0.00110   -3.10637
 26 Mo    0.00000   -0.00198    2.36051
 27 O     2.47659   -0.00050   -0.42425
 28 O    -2.47659   -0.00050   -0.42425
 29 O    -0.00000    0.00624    2.32448
 30 O     0.00000   -0.01762   -2.99854
 31 Mo   -0.00000    0.25914   -0.09229
 32 Mo    0.00000   -0.01438    0.02286
 33 O     2.61376   -0.03247   -0.26517
 34 O    -2.61376   -0.03247   -0.26517
 35 O    -0.00000    0.03292    2.21889
 36 O     0.00000   -0.03023    0.04839
 37 Mo   -0.00000    0.17570   -0.07307
 38 Mo    0.00000    0.00665   -0.02471
 39 O     0.00107   -0.00847    0.01216
 40 O    -0.00107   -0.00847    0.01216
 41 O     0.00000   -0.04681    0.00592
 42 O     0.00000   -0.01291    0.01558
 43 Mo    0.00000   -0.02383    0.09599
 44 Mo    0.00000   -0.05038    0.23030
 45 O    -0.16940   -0.20096    0.09447
 46 O     0.16940   -0.20096    0.09447
 47 O     0.00000   -0.00176   -0.02065
 48 O     0.00000   -0.00190    0.76817
 49 Mo   -0.00000    0.01657   -3.08962
 50 Mo   -0.00000    0.00418    2.34255
 51 O     2.47127    0.00021   -0.42583
 52 O    -2.47127    0.00021   -0.42583
 53 O    -0.00000    0.01826    2.33747
 54 O    -0.00000    0.00633   -2.99482
 55 Mo    0.00000   -0.02929    0.13072
 56 Mo    0.00000   -0.01454   -0.04272
 57 O     2.60225    0.02490   -0.27610
 58 O    -2.60225    0.02490   -0.27610
 59 O     0.00000   -0.07540    2.42859
 60 O    -0.00000    0.01602    0.04104
 61 Mo   -0.00000    0.01265   -0.03628
 62 Mo    0.00000    0.00184   -0.02266
 63 O    -0.00175    0.00218    0.00287
 64 O     0.00175    0.00218    0.00287
 65 O    -0.00000    0.05337   -0.07921
 66 O    -0.00000    0.01689    0.02253
 67 Mo   -0.00000    0.01109    0.03141
 68 Mo   -0.00000    0.09280    0.12082
 69 O    -0.03315   -0.02046    0.03557
 70 O     0.03315   -0.02046    0.03557
 71 O     0.00000   -0.01922   -0.02859
 72 N    -0.00000    0.76140    0.25596
 73 N     0.00000   -0.78822   -0.15569
 74 O    -0.00000    0.01238   -0.13997

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.213741   27.845332    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.282049   28.128964    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.098676   24.647910    ( 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  21:14:09  -3.71   +inf  -637.480551    4      1      
iter:   2  21:17:28  -3.55  -2.99  -637.647444    4      1      
iter:   3  21:20:48  -3.85  -2.48  -637.468926    3      1      
iter:   4  21:24:08  -4.35  -2.88  -637.455470    3      1      
iter:   5  21:27:28  -4.80  -3.73  -637.454731    3      1      
iter:   6  21:30:50  -4.67  -3.76  -637.453483    3      1      
iter:   7  21:34:12  -5.02  -3.94  -637.453410    3      1      
iter:   8  21:37:35  -5.03  -4.04  -637.452413    3      1      
iter:   9  21:41:00  -5.28  -4.30  -637.452583    3      1      
iter:  10  21:44:24  -5.83  -4.29  -637.452173    3      1      
iter:  11  21:47:50  -6.41  -4.29  -637.452544    2      1      
iter:  12  21:51:16  -6.43  -4.22  -637.452236    3      1      
iter:  13  21:54:32  -6.48  -4.52  -637.452274    3      1      
iter:  14  21:57:41  -6.75  -4.56  -637.452318    3      1      
iter:  15  22:00:51  -6.79  -4.74  -637.452243    3      1      
iter:  16  22:04:00  -6.95  -4.88  -637.452286    2      1      
iter:  17  22:07:08  -7.39  -4.93  -637.452181    2      1      
iter:  18  22:10:05  -7.87  -4.90  -637.452246    2      1      

Converged after 18 iterations.

Dipole moment: (-59.239944, -42.710528, -0.354837) |e|*Ang

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

Kinetic:       +212.274915
Potential:     -424.409774
External:        +0.000000
XC:            -437.561624
Entropy (-ST):   -1.244688
Local:          +12.866581
--------------------------
Free energy:   -638.074590
Extrapolated:  -637.452246

Fermi level: -5.19857

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06938    0.04790
  0   319     -5.01603    0.03084
  0   320     -5.00929    0.02909
  0   321     -4.98780    0.02408

  1   318     -5.31553    0.33914
  1   319     -5.29488    0.32166
  1   320     -5.27563    0.30384
  1   321     -5.21531    0.24077



Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.78247
  1 Mo    0.00000   -0.02416   -3.07316
  2 Mo    0.00000   -0.00341    2.34746
  3 O     2.47234    0.00105   -0.42486
  4 O    -2.47234    0.00105   -0.42486
  5 O     0.00000   -0.01750    2.34310
  6 O    -0.00000    0.00137   -3.01997
  7 Mo    0.00000   -0.18159   -0.17284
  8 Mo   -0.00000    0.05498   -0.15973
  9 O     2.62257    0.01825   -0.24608
 10 O    -2.62257    0.01825   -0.24608
 11 O     0.00000   -0.03295    2.20303
 12 O     0.00000    0.00649    0.02502
 13 Mo    0.00000   -0.15542   -0.03110
 14 Mo    0.00000   -0.00241   -0.02265
 15 O    -0.00272    0.01187    0.01444
 16 O     0.00272    0.01187    0.01444
 17 O     0.00000   -0.10032    0.58610
 18 O    -0.00000    0.00218   -0.03153
 19 Mo   -0.00000    0.02775    0.05139
 20 Mo   -0.00000    0.09846   -1.52576
 21 O    -0.11570    0.15365    0.24580
 22 O     0.11570    0.15365    0.24580
 23 O    -0.00000    0.02510   -0.07715
 24 O     0.00000   -0.00313    0.77359
 25 Mo    0.00000   -0.00109   -3.10843
 26 Mo    0.00000   -0.00199    2.35736
 27 O     2.47622   -0.00050   -0.42599
 28 O    -2.47622   -0.00050   -0.42599
 29 O    -0.00000    0.00625    2.32453
 30 O     0.00000   -0.01761   -2.99853
 31 Mo   -0.00000    0.25918   -0.09261
 32 Mo    0.00000   -0.01439    0.02285
 33 O     2.61372   -0.03247   -0.26520
 34 O    -2.61372   -0.03247   -0.26520
 35 O    -0.00000    0.03292    2.21855
 36 O     0.00000   -0.03021    0.04808
 37 Mo   -0.00000    0.17586   -0.07386
 38 Mo    0.00000    0.00664   -0.02635
 39 O     0.00110   -0.00848    0.01165
 40 O    -0.00110   -0.00848    0.01165
 41 O     0.00000   -0.04680    0.00433
 42 O     0.00000   -0.01304    0.01547
 43 Mo    0.00000   -0.02340    0.09966
 44 Mo    0.00000   -0.04962    0.18962
 45 O    -0.16863   -0.20164    0.09855
 46 O     0.16863   -0.20164    0.09855
 47 O     0.00000   -0.00214   -0.01869
 48 O     0.00000   -0.00191    0.76718
 49 Mo   -0.00000    0.01655   -3.09168
 50 Mo   -0.00000    0.00418    2.33944
 51 O     2.47090    0.00021   -0.42757
 52 O    -2.47090    0.00021   -0.42757
 53 O    -0.00000    0.01825    2.33752
 54 O    -0.00000    0.00633   -2.99481
 55 Mo    0.00000   -0.02926    0.13051
 56 Mo    0.00000   -0.01451   -0.04274
 57 O     2.60221    0.02490   -0.27613
 58 O    -2.60221    0.02490   -0.27613
 59 O     0.00000   -0.07539    2.42832
 60 O    -0.00000    0.01611    0.04062
 61 Mo   -0.00000    0.01242   -0.03710
 62 Mo    0.00000    0.00179   -0.02424
 63 O    -0.00178    0.00209    0.00236
 64 O     0.00178    0.00209    0.00236
 65 O    -0.00000    0.05312   -0.08147
 66 O    -0.00000    0.01701    0.02196
 67 Mo   -0.00000    0.01123    0.03337
 68 Mo   -0.00000    0.09277    0.12499
 69 O    -0.03273   -0.01964    0.03958
 70 O     0.03273   -0.01964    0.03958
 71 O     0.00000   -0.01956   -0.02723
 72 N    -0.00000    0.04431    0.03495
 73 N     0.00000   -0.05607    0.03878
 74 O    -0.00000    0.01149   -0.09418

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.215783   27.844999    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.281716   28.129177    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.098911   24.646819    ( 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  22:31:09  -4.25   +inf  -637.467867    4      1      
iter:   2  22:34:26  -3.44  -2.99  -637.857706    3      1      
iter:   3  22:37:44  -3.82  -2.33  -637.452182    3      1      
iter:   4  22:41:00  -4.42  -3.54  -637.453038    3      1      
iter:   5  22:44:15  -4.96  -4.00  -637.452481    3      1      
iter:   6  22:47:28  -5.08  -4.08  -637.452502    3      1      
iter:   7  22:50:44  -5.41  -4.19  -637.452367    3      1      
iter:   8  22:53:58  -5.75  -4.36  -637.452469    3      1      
iter:   9  22:57:14  -5.67  -4.27  -637.451940    3      1      
iter:  10  23:00:31  -6.25  -4.36  -637.452204    2      1      
iter:  11  23:03:30  -6.72  -4.67  -637.452140    2      1      
iter:  12  23:06:02  -6.82  -4.71  -637.452129    2      1      
iter:  13  23:08:23  -7.05  -4.85  -637.452148    2      1      
iter:  14  23:10:45  -7.31  -4.85  -637.452128    2      1      
iter:  15  23:13:01  -7.44  -5.01  -637.452181    2      1      

Converged after 15 iterations.

Dipole moment: (-59.239918, -42.710588, -0.354171) |e|*Ang

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

Kinetic:       +212.790461
Potential:     -424.830395
External:        +0.000000
XC:            -437.655126
Entropy (-ST):   -1.244585
Local:          +12.865172
--------------------------
Free energy:   -638.074473
Extrapolated:  -637.452181

Fermi level: -5.19807

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06875    0.04785
  0   319     -5.01550    0.03084
  0   320     -5.00884    0.02911
  0   321     -4.98723    0.02406

  1   318     -5.31505    0.33917
  1   319     -5.29432    0.32161
  1   320     -5.27526    0.30397
  1   321     -5.21473    0.24069



Forces in eV/Ang:
  0 O    -0.00000    0.00705    0.78298
  1 Mo    0.00000   -0.02415   -3.07294
  2 Mo    0.00000   -0.00341    2.34814
  3 O     2.47204    0.00104   -0.42463
  4 O    -2.47204    0.00104   -0.42463
  5 O     0.00000   -0.01747    2.34270
  6 O    -0.00000    0.00137   -3.02029
  7 Mo    0.00000   -0.18169   -0.17327
  8 Mo   -0.00000    0.05497   -0.16030
  9 O     2.62249    0.01824   -0.24629
 10 O    -2.62249    0.01824   -0.24629
 11 O     0.00000   -0.03294    2.20318
 12 O     0.00000    0.00643    0.02504
 13 Mo    0.00000   -0.15542   -0.03078
 14 Mo    0.00000   -0.00251   -0.02242
 15 O    -0.00264    0.01193    0.01445
 16 O     0.00264    0.01193    0.01445
 17 O     0.00000   -0.10031    0.58664
 18 O    -0.00000    0.00207   -0.03132
 19 Mo   -0.00000    0.02730    0.04917
 20 Mo   -0.00000    0.09859   -1.52882
 21 O    -0.11533    0.15382    0.24450
 22 O     0.11533    0.15382    0.24450
 23 O    -0.00000    0.02494   -0.07795
 24 O     0.00000   -0.00314    0.77410
 25 Mo    0.00000   -0.00108   -3.10821
 26 Mo    0.00000   -0.00197    2.35810
 27 O     2.47593   -0.00049   -0.42575
 28 O    -2.47593   -0.00049   -0.42575
 29 O    -0.00000    0.00624    2.32413
 30 O     0.00000   -0.01754   -2.99878
 31 Mo   -0.00000    0.25927   -0.09309
 32 Mo    0.00000   -0.01435    0.02233
 33 O     2.61364   -0.03246   -0.26542
 34 O    -2.61364   -0.03246   -0.26542
 35 O    -0.00000    0.03295    2.21861
 36 O     0.00000   -0.03017    0.04814
 37 Mo   -0.00000    0.17602   -0.07349
 38 Mo    0.00000    0.00647   -0.02620
 39 O     0.00119   -0.00853    0.01168
 40 O    -0.00119   -0.00853    0.01168
 41 O     0.00000   -0.04668    0.00276
 42 O     0.00000   -0.01282    0.01612
 43 Mo    0.00000   -0.02350    0.09742
 44 Mo    0.00000   -0.04852    0.13973
 45 O    -0.16808   -0.20251    0.09728
 46 O     0.16808   -0.20251    0.09728
 47 O     0.00000   -0.00184   -0.02024
 48 O     0.00000   -0.00191    0.76769
 49 Mo   -0.00000    0.01654   -3.09145
 50 Mo   -0.00000    0.00416    2.34019
 51 O     2.47059    0.00020   -0.42733
 52 O    -2.47059    0.00020   -0.42733
 53 O    -0.00000    0.01824    2.33711
 54 O    -0.00000    0.00626   -2.99505
 55 Mo    0.00000   -0.02924    0.12999
 56 Mo    0.00000   -0.01453   -0.04328
 57 O     2.60214    0.02490   -0.27635
 58 O    -2.60214    0.02490   -0.27635
 59 O     0.00000   -0.07541    2.42834
 60 O    -0.00000    0.01617    0.04069
 61 Mo   -0.00000    0.01225   -0.03675
 62 Mo    0.00000    0.00203   -0.02390
 63 O    -0.00136    0.00209    0.00248
 64 O     0.00136    0.00209    0.00248
 65 O    -0.00000    0.05318   -0.08121
 66 O    -0.00000    0.01679    0.02275
 67 Mo   -0.00000    0.01209    0.03085
 68 Mo   -0.00000    0.09221    0.12257
 69 O    -0.03141   -0.01884    0.03794
 70 O     0.03141   -0.01884    0.03794
 71 O     0.00000   -0.01989   -0.02861
 72 N     0.00000   -0.22800   -0.04630
 73 N    -0.00000    0.22301    0.11190
 74 O    -0.00000    0.00912   -0.03952

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.221256   27.841707    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.285007   28.130985    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.099924   24.643314    ( 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  -3.65   +inf  -637.484769    3      1      
iter:   2  23:23:39  -3.07  -2.82  -638.376899    3      1      
iter:   3  23:27:01  -3.44  -2.15  -637.453209    3      1      
iter:   4  23:30:15  -4.18  -3.78  -637.452100    3      1      
iter:   5  23:33:36  -4.45  -3.88  -637.453053    3      1      
iter:   6  23:37:01  -4.76  -3.82  -637.451988    3      1      
iter:   7  23:40:26  -5.18  -4.04  -637.451963    2      1      
iter:   8  23:43:54  -5.51  -4.21  -637.452041    2      1      
iter:   9  23:47:20  -5.60  -4.31  -637.451583    2      1      
iter:  10  23:50:43  -6.17  -4.27  -637.452062    2      1      
iter:  11  23:53:50  -6.33  -4.39  -637.451764    2      1      
iter:  12  23:56:40  -6.36  -4.65  -637.451727    2      1      
iter:  13  23:59:15  -6.59  -4.51  -637.451782    2      1      
iter:  14  00:01:47  -6.86  -4.86  -637.451784    2      1      
iter:  15  00:04:10  -7.25  -5.00  -637.451839    2      1      
iter:  16  00:06:23  -7.44  -4.95  -637.451745    2      1      

Converged after 16 iterations.

Dipole moment: (-59.239909, -42.711005, -0.347514) |e|*Ang

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

Kinetic:       +213.334383
Potential:     -425.271240
External:        +0.000000
XC:            -437.750965
Entropy (-ST):   -1.244768
Local:          +12.858461
--------------------------
Free energy:   -638.074130
Extrapolated:  -637.451745

Fermi level: -5.19142

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06254    0.04801
  0   319     -5.00891    0.03085
  0   320     -5.00205    0.02907
  0   321     -4.98033    0.02401

  1   318     -5.30827    0.33905
  1   319     -5.28782    0.32174
  1   320     -5.26829    0.30366
  1   321     -5.20842    0.24107



Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.78232
  1 Mo    0.00000   -0.02416   -3.07185
  2 Mo    0.00000   -0.00341    2.34970
  3 O     2.47299    0.00105   -0.42399
  4 O    -2.47299    0.00105   -0.42399
  5 O     0.00000   -0.01749    2.34318
  6 O    -0.00000    0.00137   -3.01936
  7 Mo    0.00000   -0.18166   -0.17269
  8 Mo   -0.00000    0.05496   -0.15978
  9 O     2.62254    0.01825   -0.24614
 10 O    -2.62254    0.01825   -0.24614
 11 O     0.00000   -0.03298    2.20304
 12 O     0.00000    0.00624    0.02485
 13 Mo    0.00000   -0.15529   -0.03067
 14 Mo    0.00000   -0.00263   -0.02252
 15 O    -0.00289    0.01195    0.01442
 16 O     0.00289    0.01195    0.01442
 17 O     0.00000   -0.09986    0.58675
 18 O     0.00000    0.00197   -0.03147
 19 Mo   -0.00000    0.02754    0.04771
 20 Mo   -0.00000    0.09737   -1.53055
 21 O    -0.11549    0.15363    0.24484
 22 O     0.11549    0.15363    0.24484
 23 O    -0.00000    0.02535   -0.07593
 24 O     0.00000   -0.00313    0.77342
 25 Mo    0.00000   -0.00106   -3.10708
 26 Mo    0.00000   -0.00198    2.35965
 27 O     2.47688   -0.00050   -0.42512
 28 O    -2.47688   -0.00050   -0.42512
 29 O    -0.00000    0.00625    2.32462
 30 O     0.00000   -0.01762   -2.99782
 31 Mo   -0.00000    0.25925   -0.09247
 32 Mo    0.00000   -0.01434    0.02288
 33 O     2.61367   -0.03248   -0.26528
 34 O    -2.61367   -0.03248   -0.26528
 35 O    -0.00000    0.03293    2.21848
 36 O     0.00000   -0.03016    0.04781
 37 Mo   -0.00000    0.17697   -0.07282
 38 Mo    0.00000    0.00657   -0.02566
 39 O     0.00076   -0.00865    0.01146
 40 O    -0.00076   -0.00865    0.01146
 41 O     0.00000   -0.04638   -0.00253
 42 O     0.00000   -0.01258    0.01596
 43 Mo    0.00000   -0.02403    0.09632
 44 Mo    0.00000   -0.04511   -0.03457
 45 O    -0.16671   -0.20487    0.09710
 46 O     0.16671   -0.20487    0.09710
 47 O     0.00000   -0.00279   -0.01783
 48 O     0.00000   -0.00191    0.76702
 49 Mo   -0.00000    0.01651   -3.09032
 50 Mo   -0.00000    0.00417    2.34173
 51 O     2.47154    0.00021   -0.42669
 52 O    -2.47154    0.00021   -0.42669
 53 O    -0.00000    0.01825    2.33762
 54 O    -0.00000    0.00634   -2.99413
 55 Mo    0.00000   -0.02925    0.13058
 56 Mo    0.00000   -0.01451   -0.04282
 57 O     2.60218    0.02490   -0.27620
 58 O    -2.60218    0.02490   -0.27620
 59 O     0.00000   -0.07540    2.42829
 60 O    -0.00000    0.01642    0.04046
 61 Mo   -0.00000    0.01093   -0.03596
 62 Mo    0.00000    0.00206   -0.02366
 63 O    -0.00179    0.00223    0.00211
 64 O     0.00179    0.00223    0.00211
 65 O    -0.00000    0.05304   -0.08100
 66 O    -0.00000    0.01664    0.02267
 67 Mo   -0.00000    0.01371    0.02809
 68 Mo   -0.00000    0.09207    0.12018
 69 O    -0.02881   -0.01590    0.03677
 70 O     0.02881   -0.01590    0.03677
 71 O     0.00000   -0.02025   -0.02650
 72 N     0.00000   -0.31881   -0.07608
 73 N    -0.00000    0.32978    0.11939
 74 O     0.00000   -0.00244    0.16361

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.225196   27.838822    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.288619   28.132652    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.100639   24.643279    ( 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  00:13:51  -3.98   +inf  -637.464717    3      1      
iter:   2  00:17:10  -3.73  -3.16  -637.613208    3      1      
iter:   3  00:20:28  -4.02  -2.47  -637.452529    3      1      
iter:   4  00:23:46  -4.71  -4.11  -637.452309    2      1      
iter:   5  00:27:00  -5.23  -4.16  -637.452051    3      1      
iter:   6  00:30:17  -5.37  -4.21  -637.451989    3      1      
iter:   7  00:33:37  -5.81  -4.60  -637.452086    2      1      
iter:   8  00:36:58  -6.19  -4.74  -637.451862    2      1      
iter:   9  00:40:19  -6.27  -4.45  -637.452118    2      1      
iter:  10  00:43:38  -6.79  -4.81  -637.451991    2      1      
iter:  11  00:46:33  -6.88  -4.78  -637.452104    2      1      
iter:  12  00:49:28  -7.10  -4.67  -637.452042    2      1      
iter:  13  00:52:21  -7.43  -5.04  -637.452037    2      1      

Converged after 13 iterations.

Dipole moment: (-59.239932, -42.711313, -0.345745) |e|*Ang

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

Kinetic:       +213.140681
Potential:     -425.111913
External:        +0.000000
XC:            -437.717679
Entropy (-ST):   -1.244689
Local:          +12.859217
--------------------------
Free energy:   -638.074382
Extrapolated:  -637.452037

Fermi level: -5.19036

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06130    0.04795
  0   319     -5.00782    0.03084
  0   320     -5.00109    0.02910
  0   321     -4.97933    0.02402

  1   318     -5.30729    0.33912
  1   319     -5.28672    0.32171
  1   320     -5.26735    0.30377
  1   321     -5.20719    0.24087



Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.78198
  1 Mo    0.00000   -0.02416   -3.07255
  2 Mo    0.00000   -0.00341    2.34820
  3 O     2.47250    0.00104   -0.42403
  4 O    -2.47250    0.00104   -0.42403
  5 O     0.00000   -0.01753    2.34310
  6 O    -0.00000    0.00138   -3.02042
  7 Mo    0.00000   -0.18157   -0.17260
  8 Mo   -0.00000    0.05495   -0.15937
  9 O     2.62260    0.01826   -0.24602
 10 O    -2.62260    0.01826   -0.24602
 11 O     0.00000   -0.03296    2.20309
 12 O     0.00000    0.00639    0.02484
 13 Mo    0.00000   -0.15551   -0.03057
 14 Mo    0.00000   -0.00253   -0.02231
 15 O    -0.00272    0.01192    0.01482
 16 O     0.00272    0.01192    0.01482
 17 O     0.00000   -0.09973    0.58702
 18 O    -0.00000    0.00210   -0.03076
 19 Mo   -0.00000    0.02798    0.04852
 20 Mo   -0.00000    0.09746   -1.52755
 21 O    -0.11544    0.15360    0.24385
 22 O     0.11544    0.15360    0.24385
 23 O    -0.00000    0.02526   -0.07437
 24 O     0.00000   -0.00312    0.77308
 25 Mo    0.00000   -0.00107   -3.10785
 26 Mo    0.00000   -0.00198    2.35813
 27 O     2.47639   -0.00050   -0.42514
 28 O    -2.47639   -0.00050   -0.42514
 29 O    -0.00000    0.00625    2.32439
 30 O     0.00000   -0.01761   -2.99895
 31 Mo   -0.00000    0.25918   -0.09234
 32 Mo    0.00000   -0.01436    0.02306
 33 O     2.61374   -0.03250   -0.26513
 34 O    -2.61374   -0.03250   -0.26513
 35 O    -0.00000    0.03295    2.21870
 36 O     0.00000   -0.03021    0.04771
 37 Mo   -0.00000    0.17676   -0.07310
 38 Mo    0.00000    0.00681   -0.02577
 39 O     0.00092   -0.00860    0.01185
 40 O    -0.00092   -0.00860    0.01185
 41 O     0.00000   -0.04620   -0.00206
 42 O     0.00000   -0.01266    0.01610
 43 Mo    0.00000   -0.02427    0.09746
 44 Mo    0.00000   -0.04456   -0.02654
 45 O    -0.16665   -0.20492    0.09649
 46 O     0.16665   -0.20492    0.09649
 47 O     0.00000   -0.00355   -0.01536
 48 O     0.00000   -0.00190    0.76670
 49 Mo   -0.00000    0.01653   -3.09110
 50 Mo   -0.00000    0.00418    2.34017
 51 O     2.47106    0.00022   -0.42672
 52 O    -2.47106    0.00022   -0.42672
 53 O    -0.00000    0.01827    2.33751
 54 O    -0.00000    0.00630   -2.99526
 55 Mo    0.00000   -0.02927    0.13074
 56 Mo    0.00000   -0.01447   -0.04240
 57 O     2.60227    0.02490   -0.27608
 58 O    -2.60227    0.02490   -0.27608
 59 O     0.00000   -0.07541    2.42838
 60 O    -0.00000    0.01635    0.04038
 61 Mo   -0.00000    0.01107   -0.03614
 62 Mo    0.00000    0.00173   -0.02394
 63 O    -0.00177    0.00220    0.00247
 64 O     0.00177    0.00220    0.00247
 65 O    -0.00000    0.05310   -0.08069
 66 O    -0.00000    0.01673    0.02270
 67 Mo   -0.00000    0.01356    0.02999
 68 Mo   -0.00000    0.09174    0.12182
 69 O    -0.02841   -0.01552    0.03541
 70 O     0.02841   -0.01552    0.03541
 71 O     0.00000   -0.01959   -0.02465
 72 N     0.00000   -0.21620   -0.03588
 73 N    -0.00000    0.18214    0.07616
 74 O     0.00000   -0.00700    0.16273

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.242209   27.826994    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.302223   28.139012    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.103350   24.646117    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:05:04  -2.79   +inf  -637.460790    4      1      
iter:   2  01:08:20  -3.43  -3.17  -637.548429    3      1      
iter:   3  01:11:41  -3.87  -2.57  -637.458034    3      1      
iter:   4  01:15:02  -4.24  -3.27  -637.452173    3      1      
iter:   5  01:18:22  -4.30  -3.80  -637.450634    3      1      
iter:   6  01:21:42  -4.49  -3.81  -637.451380    3      1      
iter:   7  01:25:01  -5.23  -4.17  -637.450994    2      1      
iter:   8  01:28:17  -5.30  -4.06  -637.451598    3      1      
iter:   9  01:31:37  -5.58  -4.08  -637.451051    3      1      
iter:  10  01:34:57  -5.83  -4.21  -637.451096    3      1      
iter:  11  01:38:17  -5.87  -4.32  -637.451210    3      1      
iter:  12  01:41:37  -6.34  -4.35  -637.450923    2      1      
iter:  13  01:44:57  -6.54  -4.36  -637.451201    2      1      
iter:  14  01:48:17  -6.87  -4.82  -637.451129    2      1      
iter:  15  01:51:38  -6.92  -4.93  -637.451305    2      1      
iter:  16  01:54:53  -7.19  -4.56  -637.451143    2      1      
iter:  17  01:57:55  -7.52  -5.18  -637.451164    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239904, -42.712242, -0.350544) |e|*Ang

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

Kinetic:       +212.558635
Potential:     -424.641707
External:        +0.000000
XC:            -437.609403
Entropy (-ST):   -1.244678
Local:          +12.863649
--------------------------
Free energy:   -638.073503
Extrapolated:  -637.451164

Fermi level: -5.19461

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06536    0.04787
  0   319     -5.01203    0.03083
  0   320     -5.00544    0.02912
  0   321     -4.98387    0.02408

  1   318     -5.31154    0.33911
  1   319     -5.29083    0.32158
  1   320     -5.27171    0.30388
  1   321     -5.21132    0.24075



Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.78332
  1 Mo    0.00000   -0.02412   -3.07131
  2 Mo    0.00000   -0.00340    2.35017
  3 O     2.47230    0.00105   -0.42353
  4 O    -2.47230    0.00105   -0.42353
  5 O     0.00000   -0.01748    2.34306
  6 O    -0.00000    0.00138   -3.02014
  7 Mo    0.00000   -0.18158   -0.17311
  8 Mo   -0.00000    0.05493   -0.16008
  9 O     2.62246    0.01827   -0.24617
 10 O    -2.62246    0.01827   -0.24617
 11 O     0.00000   -0.03293    2.20313
 12 O     0.00000    0.00655    0.02506
 13 Mo    0.00000   -0.15565   -0.03050
 14 Mo    0.00000   -0.00251   -0.02186
 15 O    -0.00276    0.01187    0.01468
 16 O     0.00276    0.01187    0.01468
 17 O     0.00000   -0.09950    0.58805
 18 O    -0.00000    0.00224   -0.03068
 19 Mo   -0.00000    0.02788    0.04605
 20 Mo   -0.00000    0.09753   -1.53011
 21 O    -0.11549    0.15372    0.24196
 22 O     0.11549    0.15372    0.24196
 23 O    -0.00000    0.02469   -0.07818
 24 O     0.00000   -0.00312    0.77445
 25 Mo    0.00000   -0.00109   -3.10656
 26 Mo    0.00000   -0.00199    2.36009
 27 O     2.47618   -0.00049   -0.42465
 28 O    -2.47618   -0.00049   -0.42465
 29 O    -0.00000    0.00624    2.32443
 30 O     0.00000   -0.01758   -2.99867
 31 Mo   -0.00000    0.25920   -0.09288
 32 Mo    0.00000   -0.01433    0.02242
 33 O     2.61360   -0.03249   -0.26528
 34 O    -2.61360   -0.03249   -0.26528
 35 O    -0.00000    0.03294    2.21865
 36 O     0.00000   -0.03022    0.04804
 37 Mo   -0.00000    0.17561   -0.07353
 38 Mo    0.00000    0.00667   -0.02567
 39 O     0.00101   -0.00851    0.01189
 40 O    -0.00101   -0.00851    0.01189
 41 O     0.00000   -0.04549    0.00255
 42 O     0.00000   -0.01288    0.01622
 43 Mo    0.00000   -0.02397    0.09440
 44 Mo    0.00000   -0.04184    0.10624
 45 O    -0.16940   -0.20183    0.09610
 46 O     0.16940   -0.20183    0.09610
 47 O     0.00000   -0.00313   -0.02037
 48 O     0.00000   -0.00191    0.76805
 49 Mo   -0.00000    0.01652   -3.08985
 50 Mo   -0.00000    0.00417    2.34216
 51 O     2.47085    0.00020   -0.42623
 52 O    -2.47085    0.00020   -0.42623
 53 O    -0.00000    0.01824    2.33744
 54 O    -0.00000    0.00627   -2.99495
 55 Mo    0.00000   -0.02928    0.13017
 56 Mo    0.00000   -0.01452   -0.04301
 57 O     2.60212    0.02490   -0.27622
 58 O    -2.60212    0.02490   -0.27622
 59 O     0.00000   -0.07541    2.42838
 60 O    -0.00000    0.01634    0.04059
 61 Mo   -0.00000    0.01167   -0.03605
 62 Mo    0.00000    0.00186   -0.02359
 63 O    -0.00164    0.00216    0.00254
 64 O     0.00164    0.00216    0.00254
 65 O    -0.00000    0.05372   -0.08032
 66 O    -0.00000    0.01693    0.02273
 67 Mo   -0.00000    0.01283    0.02775
 68 Mo   -0.00000    0.08929    0.11902
 69 O    -0.02882   -0.01679    0.03190
 70 O     0.02882   -0.01679    0.03190
 71 O     0.00000   -0.01918   -0.02871
 72 N     0.00000   -0.00380    0.09832
 73 N     0.00000   -0.02310    0.04753
 74 O     0.00000   -0.02204    0.00003

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.242974   27.826838    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.302624   28.139074    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.103108   24.647759    ( 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  02:15:47  -4.77   +inf  -637.453208    3      1      
iter:   2  02:19:04  -3.93  -3.22  -637.597691    3      1      
iter:   3  02:22:19  -4.21  -2.56  -637.450983    3      1      
iter:   4  02:25:32  -4.82  -4.13  -637.451027    3      1      
iter:   5  02:28:49  -5.32  -4.17  -637.450699    3      1      
iter:   6  02:32:07  -5.66  -4.29  -637.451078    2      1      
iter:   7  02:35:23  -6.07  -4.80  -637.450984    2      1      
iter:   8  02:38:40  -6.42  -4.80  -637.451060    2      1      
iter:   9  02:41:58  -6.60  -5.01  -637.450995    2      1      
iter:  10  02:45:16  -6.99  -4.85  -637.451105    2      1      
iter:  11  02:48:18  -7.09  -4.82  -637.451053    2      1      
iter:  12  02:51:18  -7.38  -5.10  -637.451028    2      1      
iter:  13  02:54:19  -7.62  -5.26  -637.451043    2      1      

Converged after 13 iterations.

Dipole moment: (-59.239947, -42.712202, -0.353569) |e|*Ang

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

Kinetic:       +212.413234
Potential:     -424.522021
External:        +0.000000
XC:            -437.587423
Entropy (-ST):   -1.244726
Local:          +12.867530
--------------------------
Free energy:   -638.073406
Extrapolated:  -637.451043

Fermi level: -5.19744

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06834    0.04793
  0   319     -5.01489    0.03084
  0   320     -5.00805    0.02907
  0   321     -4.98671    0.02409

  1   318     -5.31437    0.33912
  1   319     -5.29382    0.32173
  1   320     -5.27440    0.30375
  1   321     -5.21427    0.24088



Forces in eV/Ang:
  0 O    -0.00000    0.00705    0.78297
  1 Mo    0.00000   -0.02413   -3.07214
  2 Mo    0.00000   -0.00341    2.34962
  3 O     2.47248    0.00105   -0.42388
  4 O    -2.47248    0.00105   -0.42388
  5 O     0.00000   -0.01749    2.34305
  6 O    -0.00000    0.00138   -3.02024
  7 Mo    0.00000   -0.18157   -0.17317
  8 Mo   -0.00000    0.05497   -0.16009
  9 O     2.62272    0.01825   -0.24626
 10 O    -2.62272    0.01825   -0.24626
 11 O     0.00000   -0.03296    2.20345
 12 O     0.00000    0.00650    0.02537
 13 Mo    0.00000   -0.15556   -0.03029
 14 Mo    0.00000   -0.00246   -0.02178
 15 O    -0.00279    0.01180    0.01479
 16 O     0.00279    0.01180    0.01479
 17 O     0.00000   -0.09958    0.58796
 18 O    -0.00000    0.00230   -0.03087
 19 Mo   -0.00000    0.02820    0.04912
 20 Mo   -0.00000    0.09818   -1.52577
 21 O    -0.11598    0.15361    0.24296
 22 O     0.11598    0.15361    0.24296
 23 O    -0.00000    0.02495   -0.07874
 24 O     0.00000   -0.00312    0.77411
 25 Mo    0.00000   -0.00110   -3.10739
 26 Mo    0.00000   -0.00199    2.35956
 27 O     2.47637   -0.00050   -0.42501
 28 O    -2.47637   -0.00050   -0.42501
 29 O    -0.00000    0.00626    2.32450
 30 O     0.00000   -0.01760   -2.99877
 31 Mo   -0.00000    0.25917   -0.09293
 32 Mo    0.00000   -0.01434    0.02259
 33 O     2.61385   -0.03248   -0.26540
 34 O    -2.61385   -0.03248   -0.26540
 35 O    -0.00000    0.03292    2.21902
 36 O     0.00000   -0.03019    0.04843
 37 Mo   -0.00000    0.17535   -0.07349
 38 Mo    0.00000    0.00668   -0.02518
 39 O     0.00101   -0.00848    0.01200
 40 O    -0.00101   -0.00848    0.01200
 41 O     0.00000   -0.04552    0.00483
 42 O     0.00000   -0.01282    0.01548
 43 Mo    0.00000   -0.02379    0.09783
 44 Mo    0.00000   -0.04232    0.18075
 45 O    -0.17038   -0.20059    0.09893
 46 O     0.17038   -0.20059    0.09893
 47 O     0.00000   -0.00218   -0.01986
 48 O     0.00000   -0.00192    0.76770
 49 Mo   -0.00000    0.01654   -3.09065
 50 Mo   -0.00000    0.00418    2.34162
 51 O     2.47105    0.00021   -0.42658
 52 O    -2.47105    0.00021   -0.42658
 53 O    -0.00000    0.01823    2.33744
 54 O    -0.00000    0.00631   -2.99505
 55 Mo    0.00000   -0.02926    0.13010
 56 Mo    0.00000   -0.01455   -0.04306
 57 O     2.60236    0.02491   -0.27633
 58 O    -2.60236    0.02491   -0.27633
 59 O     0.00000   -0.07539    2.42891
 60 O    -0.00000    0.01634    0.04092
 61 Mo   -0.00000    0.01200   -0.03590
 62 Mo    0.00000    0.00185   -0.02319
 63 O    -0.00185    0.00220    0.00263
 64 O     0.00185    0.00220    0.00263
 65 O    -0.00000    0.05363   -0.08015
 66 O    -0.00000    0.01685    0.02227
 67 Mo   -0.00000    0.01176    0.03209
 68 Mo   -0.00000    0.08924    0.12230
 69 O    -0.03022   -0.01801    0.03490
 70 O     0.03022   -0.01801    0.03490
 71 O     0.00000   -0.01995   -0.02850
 72 N     0.00000   -0.05315    0.06572
 73 N    -0.00000    0.01506    0.05343
 74 O     0.00000   -0.01755   -0.08255

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.243849   27.826896    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.303200   28.139216    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.102895   24.647152    ( 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  03:19:50  -5.31   +inf  -637.451173    3      1      
iter:   2  03:23:08  -5.61  -4.11  -637.454673    3      1      
iter:   3  03:26:23  -5.83  -3.50  -637.450799    3      1      
iter:   4  03:29:41  -6.21  -4.24  -637.451191    2      1      
iter:   5  03:33:02  -6.49  -4.58  -637.451200    3      1      
iter:   6  03:36:23  -6.61  -4.55  -637.451081    2      1      
iter:   7  03:39:46  -7.13  -4.95  -637.451122    2      1      
iter:   8  03:43:11  -7.29  -4.89  -637.451078    2      1      
iter:   9  03:46:37  -7.47  -5.28  -637.451081    2      1      

Converged after 9 iterations.

Dipole moment: (-59.239909, -42.712118, -0.353854) |e|*Ang

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

Kinetic:       +212.527824
Potential:     -424.611749
External:        +0.000000
XC:            -437.608937
Entropy (-ST):   -1.244689
Local:          +12.864126
--------------------------
Free energy:   -638.073425
Extrapolated:  -637.451081

Fermi level: -5.19776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06864    0.04792
  0   319     -5.01521    0.03084
  0   320     -5.00847    0.02909
  0   321     -4.98699    0.02408

  1   318     -5.31471    0.33914
  1   319     -5.29413    0.32171
  1   320     -5.27476    0.30379
  1   321     -5.21456    0.24084



Forces in eV/Ang:
  0 O    -0.00000    0.00705    0.78285
  1 Mo    0.00000   -0.02413   -3.07238
  2 Mo    0.00000   -0.00341    2.34915
  3 O     2.47244    0.00105   -0.42399
  4 O    -2.47244    0.00105   -0.42399
  5 O     0.00000   -0.01750    2.34304
  6 O    -0.00000    0.00137   -3.02048
  7 Mo    0.00000   -0.18158   -0.17285
  8 Mo   -0.00000    0.05497   -0.15975
  9 O     2.62272    0.01825   -0.24606
 10 O    -2.62272    0.01825   -0.24606
 11 O     0.00000   -0.03295    2.20352
 12 O     0.00000    0.00656    0.02529
 13 Mo    0.00000   -0.15555   -0.03052
 14 Mo    0.00000   -0.00246   -0.02211
 15 O    -0.00273    0.01183    0.01482
 16 O     0.00273    0.01183    0.01482
 17 O     0.00000   -0.09960    0.58785
 18 O    -0.00000    0.00217   -0.03089
 19 Mo   -0.00000    0.02800    0.04966
 20 Mo   -0.00000    0.09720   -1.52800
 21 O    -0.11576    0.15356    0.24339
 22 O     0.11576    0.15356    0.24339
 23 O    -0.00000    0.02454   -0.07846
 24 O     0.00000   -0.00313    0.77399
 25 Mo    0.00000   -0.00110   -3.10765
 26 Mo    0.00000   -0.00198    2.35909
 27 O     2.47632   -0.00050   -0.42511
 28 O    -2.47632   -0.00050   -0.42511
 29 O    -0.00000    0.00625    2.32443
 30 O     0.00000   -0.01759   -2.99902
 31 Mo   -0.00000    0.25917   -0.09258
 32 Mo    0.00000   -0.01433    0.02284
 33 O     2.61386   -0.03247   -0.26518
 34 O    -2.61386   -0.03247   -0.26518
 35 O    -0.00000    0.03292    2.21907
 36 O     0.00000   -0.03021    0.04828
 37 Mo   -0.00000    0.17558   -0.07369
 38 Mo    0.00000    0.00667   -0.02565
 39 O     0.00102   -0.00849    0.01195
 40 O    -0.00102   -0.00849    0.01195
 41 O     0.00000   -0.04561    0.00315
 42 O     0.00000   -0.01280    0.01576
 43 Mo    0.00000   -0.02406    0.09771
 44 Mo    0.00000   -0.04206    0.15720
 45 O    -0.16977   -0.20133    0.09738
 46 O     0.16977   -0.20133    0.09738
 47 O     0.00000   -0.00221   -0.02008
 48 O     0.00000   -0.00191    0.76757
 49 Mo   -0.00000    0.01654   -3.09090
 50 Mo   -0.00000    0.00417    2.34116
 51 O     2.47099    0.00020   -0.42668
 52 O    -2.47099    0.00020   -0.42668
 53 O    -0.00000    0.01825    2.33745
 54 O    -0.00000    0.00629   -2.99529
 55 Mo    0.00000   -0.02926    0.13043
 56 Mo    0.00000   -0.01455   -0.04275
 57 O     2.60236    0.02491   -0.27611
 58 O    -2.60236    0.02491   -0.27611
 59 O     0.00000   -0.07539    2.42884
 60 O    -0.00000    0.01629    0.04083
 61 Mo   -0.00000    0.01177   -0.03616
 62 Mo    0.00000    0.00182   -0.02365
 63 O    -0.00173    0.00219    0.00261
 64 O     0.00173    0.00219    0.00261
 65 O    -0.00000    0.05364   -0.08040
 66 O    -0.00000    0.01689    0.02255
 67 Mo   -0.00000    0.01222    0.03185
 68 Mo   -0.00000    0.08990    0.12091
 69 O    -0.02959   -0.01730    0.03356
 70 O     0.02959   -0.01730    0.03356
 71 O     0.00000   -0.01975   -0.02847
 72 N     0.00000   -0.08444    0.05562
 73 N    -0.00000    0.04527    0.06086
 74 O     0.00000   -0.01842   -0.06175

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.249179   27.825409    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.307294   28.140510    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.102323   24.646021    ( 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  04:05:54  -3.93   +inf  -637.451903    3      1      
iter:   2  04:09:15  -4.19  -3.41  -637.517067    3      1      
iter:   3  04:12:34  -4.53  -2.75  -637.450902    3      1      
iter:   4  04:15:52  -5.04  -3.94  -637.451247    3      1      
iter:   5  04:19:07  -5.28  -4.24  -637.451155    3      1      
iter:   6  04:22:20  -5.55  -4.21  -637.451003    2      1      
iter:   7  04:25:34  -6.12  -4.59  -637.451083    2      1      
iter:   8  04:28:52  -6.24  -4.62  -637.450871    2      1      
iter:   9  04:32:06  -6.68  -4.64  -637.451112    2      1      
iter:  10  04:35:26  -6.90  -4.65  -637.450975    2      1      
iter:  11  04:38:38  -6.87  -5.07  -637.450915    2      1      
iter:  12  04:41:43  -7.13  -4.89  -637.451048    2      1      
iter:  13  04:44:38  -7.53  -4.68  -637.450981    2      1      

Converged after 13 iterations.

Dipole moment: (-59.239905, -42.712300, -0.350729) |e|*Ang

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

Kinetic:       +212.741923
Potential:     -424.787535
External:        +0.000000
XC:            -437.645721
Entropy (-ST):   -1.244680
Local:          +12.862692
--------------------------
Free energy:   -638.073321
Extrapolated:  -637.450981

Fermi level: -5.19472

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06556    0.04791
  0   319     -5.01215    0.03083
  0   320     -5.00547    0.02910
  0   321     -4.98386    0.02406

  1   318     -5.31166    0.33913
  1   319     -5.29107    0.32170
  1   320     -5.27174    0.30381
  1   321     -5.21152    0.24084



Forces in eV/Ang:
  0 O    -0.00000    0.00706    0.78278
  1 Mo    0.00000   -0.02414   -3.07218
  2 Mo    0.00000   -0.00340    2.34921
  3 O     2.47246    0.00105   -0.42405
  4 O    -2.47246    0.00105   -0.42405
  5 O     0.00000   -0.01748    2.34295
  6 O    -0.00000    0.00137   -3.02017
  7 Mo    0.00000   -0.18159   -0.17309
  8 Mo   -0.00000    0.05496   -0.16007
  9 O     2.62264    0.01824   -0.24613
 10 O    -2.62264    0.01824   -0.24613
 11 O     0.00000   -0.03296    2.20347
 12 O     0.00000    0.00647    0.02537
 13 Mo    0.00000   -0.15551   -0.03016
 14 Mo    0.00000   -0.00248   -0.02155
 15 O    -0.00278    0.01189    0.01497
 16 O     0.00278    0.01189    0.01497
 17 O     0.00000   -0.09958    0.58778
 18 O    -0.00000    0.00226   -0.03060
 19 Mo   -0.00000    0.02807    0.04821
 20 Mo   -0.00000    0.09684   -1.52917
 21 O    -0.11575    0.15352    0.24403
 22 O     0.11575    0.15352    0.24403
 23 O    -0.00000    0.02493   -0.07811
 24 O     0.00000   -0.00312    0.77392
 25 Mo    0.00000   -0.00108   -3.10743
 26 Mo    0.00000   -0.00198    2.35914
 27 O     2.47633   -0.00048   -0.42518
 28 O    -2.47633   -0.00048   -0.42518
 29 O    -0.00000    0.00626    2.32439
 30 O     0.00000   -0.01759   -2.99873
 31 Mo   -0.00000    0.25918   -0.09283
 32 Mo    0.00000   -0.01433    0.02258
 33 O     2.61378   -0.03246   -0.26528
 34 O    -2.61378   -0.03246   -0.26528
 35 O    -0.00000    0.03294    2.21903
 36 O     0.00000   -0.03018    0.04838
 37 Mo   -0.00000    0.17597   -0.07306
 38 Mo    0.00000    0.00659   -0.02510
 39 O     0.00096   -0.00854    0.01212
 40 O    -0.00096   -0.00854    0.01212
 41 O     0.00000   -0.04575    0.00238
 42 O     0.00000   -0.01283    0.01605
 43 Mo    0.00000   -0.02411    0.09630
 44 Mo    0.00000   -0.04174    0.09187
 45 O    -0.16892   -0.20209    0.09792
 46 O     0.16892   -0.20209    0.09792
 47 O     0.00000   -0.00256   -0.01977
 48 O     0.00000   -0.00193    0.76751
 49 Mo   -0.00000    0.01653   -3.09069
 50 Mo   -0.00000    0.00417    2.34123
 51 O     2.47100    0.00020   -0.42675
 52 O    -2.47100    0.00020   -0.42675
 53 O    -0.00000    0.01823    2.33736
 54 O    -0.00000    0.00630   -2.99499
 55 Mo    0.00000   -0.02924    0.13020
 56 Mo    0.00000   -0.01454   -0.04305
 57 O     2.60228    0.02490   -0.27619
 58 O    -2.60228    0.02490   -0.27619
 59 O     0.00000   -0.07540    2.42882
 60 O    -0.00000    0.01634    0.04091
 61 Mo   -0.00000    0.01150   -0.03571
 62 Mo    0.00000    0.00191   -0.02308
 63 O    -0.00173    0.00219    0.00278
 64 O     0.00173    0.00219    0.00278
 65 O    -0.00000    0.05343   -0.08023
 66 O    -0.00000    0.01681    0.02265
 67 Mo   -0.00000    0.01283    0.02923
 68 Mo   -0.00000    0.09050    0.12058
 69 O    -0.02944   -0.01703    0.03496
 70 O     0.02944   -0.01703    0.03496
 71 O     0.00000   -0.01985   -0.02789
 72 N     0.00000   -0.11321    0.08103
 73 N    -0.00000    0.13078    0.09746
 74 O     0.00000   -0.01085    0.01424

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.277996   27.816595    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.330331   28.148699    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.100627   24.643575    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:59:03  -2.47   +inf  -637.466183    3      1      
iter:   2  05:02:26  -3.14  -3.00  -637.767613    3      1      
iter:   3  05:05:49  -3.57  -2.38  -637.453860    3      1      
iter:   4  05:09:08  -3.98  -3.39  -637.456052    3      1      
iter:   5  05:12:29  -3.84  -3.46  -637.452635    3      1      
iter:   6  05:15:51  -4.54  -3.59  -637.452083    3      1      
iter:   7  05:19:14  -4.95  -3.90  -637.452205    3      1      
iter:   8  05:22:33  -4.87  -4.11  -637.451221    2      1      
iter:   9  05:25:54  -5.40  -3.83  -637.453167    2      1      
iter:  10  05:29:15  -5.43  -3.79  -637.451612    3      1      
iter:  11  05:32:36  -5.53  -4.18  -637.451949    3      1      
iter:  12  05:35:55  -5.61  -3.91  -637.451591    3      1      
iter:  13  05:39:02  -6.04  -4.14  -637.451734    3      1      
iter:  14  05:42:08  -6.24  -4.57  -637.451779    2      1      
iter:  15  05:45:13  -6.71  -4.60  -637.451790    2      1      
iter:  16  05:48:19  -6.86  -4.70  -637.451348    2      1      
iter:  17  05:51:22  -7.28  -4.32  -637.451665    2      1      
iter:  18  05:54:08  -7.68  -5.08  -637.451703    2      1      

Converged after 18 iterations.

Dipole moment: (-59.239905, -42.712890, -0.347756) |e|*Ang

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

Kinetic:       +213.092237
Potential:     -425.065775
External:        +0.000000
XC:            -437.711160
Entropy (-ST):   -1.244615
Local:          +12.855303
--------------------------
Free energy:   -638.074010
Extrapolated:  -637.451703

Fermi level: -5.19190

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06266    0.04787
  0   319     -5.00934    0.03084
  0   320     -5.00269    0.02911
  0   321     -4.98089    0.02403

  1   318     -5.30888    0.33915
  1   319     -5.28820    0.32165
  1   320     -5.26901    0.30389
  1   321     -5.20865    0.24078



Forces in eV/Ang:
  0 O    -0.00000    0.00707    0.78283
  1 Mo    0.00000   -0.02415   -3.07231
  2 Mo    0.00000   -0.00339    2.34885
  3 O     2.47234    0.00104   -0.42428
  4 O    -2.47234    0.00104   -0.42428
  5 O     0.00000   -0.01748    2.34238
  6 O    -0.00000    0.00137   -3.02065
  7 Mo    0.00000   -0.18163   -0.17350
  8 Mo   -0.00000    0.05495   -0.16041
  9 O     2.62252    0.01824   -0.24657
 10 O    -2.62252    0.01824   -0.24657
 11 O     0.00000   -0.03294    2.20277
 12 O     0.00000    0.00631    0.02456
 13 Mo    0.00000   -0.15544   -0.03074
 14 Mo    0.00000   -0.00252   -0.02227
 15 O    -0.00261    0.01194    0.01452
 16 O     0.00261    0.01194    0.01452
 17 O     0.00000   -0.09990    0.58677
 18 O    -0.00000    0.00209   -0.03103
 19 Mo   -0.00000    0.02818    0.04845
 20 Mo   -0.00000    0.09736   -1.52877
 21 O    -0.11529    0.15358    0.24501
 22 O     0.11529    0.15358    0.24501
 23 O    -0.00000    0.02536   -0.07618
 24 O     0.00000   -0.00313    0.77395
 25 Mo    0.00000   -0.00105   -3.10757
 26 Mo    0.00000   -0.00197    2.35877
 27 O     2.47620   -0.00046   -0.42541
 28 O    -2.47620   -0.00046   -0.42541
 29 O    -0.00000    0.00626    2.32385
 30 O     0.00000   -0.01757   -2.99916
 31 Mo   -0.00000    0.25922   -0.09328
 32 Mo    0.00000   -0.01432    0.02228
 33 O     2.61367   -0.03246   -0.26571
 34 O    -2.61367   -0.03246   -0.26571
 35 O    -0.00000    0.03298    2.21831
 36 O     0.00000   -0.03018    0.04774
 37 Mo   -0.00000    0.17677   -0.07316
 38 Mo    0.00000    0.00662   -0.02575
 39 O     0.00105   -0.00856    0.01162
 40 O    -0.00105   -0.00856    0.01162
 41 O     0.00000   -0.04614   -0.00184
 42 O     0.00000   -0.01275    0.01610
 43 Mo    0.00000   -0.02437    0.09758
 44 Mo    0.00000   -0.04339   -0.01855
 45 O    -0.16666   -0.20465    0.09808
 46 O     0.16666   -0.20465    0.09808
 47 O     0.00000   -0.00336   -0.01668
 48 O     0.00000   -0.00193    0.76754
 49 Mo   -0.00000    0.01651   -3.09082
 50 Mo   -0.00000    0.00414    2.34088
 51 O     2.47085    0.00018   -0.42699
 52 O    -2.47085    0.00018   -0.42699
 53 O    -0.00000    0.01822    2.33680
 54 O    -0.00000    0.00628   -2.99544
 55 Mo    0.00000   -0.02924    0.12979
 56 Mo    0.00000   -0.01452   -0.04340
 57 O     2.60216    0.02489   -0.27664
 58 O    -2.60216    0.02489   -0.27664
 59 O     0.00000   -0.07543    2.42813
 60 O    -0.00000    0.01643    0.04012
 61 Mo   -0.00000    0.01105   -0.03617
 62 Mo    0.00000    0.00187   -0.02362
 63 O    -0.00161    0.00214    0.00231
 64 O     0.00161    0.00214    0.00231
 65 O    -0.00000    0.05318   -0.08098
 66 O    -0.00000    0.01674    0.02261
 67 Mo   -0.00000    0.01332    0.02822
 68 Mo   -0.00000    0.09187    0.12145
 69 O    -0.02843   -0.01579    0.03719
 70 O     0.02843   -0.01579    0.03719
 71 O     0.00000   -0.01961   -0.02526
 72 N     0.00000   -0.17005    0.02347
 73 N    -0.00000    0.16821    0.09879
 74 O     0.00000   -0.00076    0.14678

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.283477   27.814219    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.334583   28.150490    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.100820   24.644753    ( 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  06:02:42  -3.85   +inf  -637.450257    3      1      
iter:   2  06:05:59  -4.33  -3.48  -637.488736    3      1      
iter:   3  06:09:16  -4.55  -2.89  -637.451732    3      1      
iter:   4  06:12:29  -5.20  -3.74  -637.451684    3      1      
iter:   5  06:15:43  -5.27  -4.24  -637.451096    3      1      
iter:   6  06:18:55  -5.51  -4.13  -637.451541    2      1      
iter:   7  06:22:11  -6.36  -4.74  -637.451444    2      1      
iter:   8  06:25:32  -6.40  -4.68  -637.451548    2      1      
iter:   9  06:28:52  -6.53  -4.78  -637.451538    2      1      
iter:  10  06:32:06  -6.84  -4.68  -637.451359    2      1      
iter:  11  06:35:18  -6.91  -4.34  -637.451557    2      1      
iter:  12  06:38:18  -7.29  -4.97  -637.451465    2      1      
iter:  13  06:41:18  -7.40  -4.95  -637.451510    2      1      

Converged after 13 iterations.

Dipole moment: (-59.239905, -42.712962, -0.349774) |e|*Ang

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

Kinetic:       +212.928730
Potential:     -424.932428
External:        +0.000000
XC:            -437.683370
Entropy (-ST):   -1.244701
Local:          +12.857908
--------------------------
Free energy:   -638.073861
Extrapolated:  -637.451510

Fermi level: -5.19390

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06482    0.04794
  0   319     -5.01137    0.03084
  0   320     -5.00460    0.02909
  0   321     -4.98293    0.02404

  1   318     -5.31082    0.33912
  1   319     -5.29028    0.32173
  1   320     -5.27086    0.30375
  1   321     -5.21074    0.24090



Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.78270
  1 Mo    0.00000   -0.02415   -3.07223
  2 Mo    0.00000   -0.00341    2.34916
  3 O     2.47258    0.00104   -0.42404
  4 O    -2.47258    0.00104   -0.42404
  5 O     0.00000   -0.01751    2.34289
  6 O    -0.00000    0.00137   -3.02009
  7 Mo    0.00000   -0.18156   -0.17292
  8 Mo   -0.00000    0.05496   -0.15980
  9 O     2.62273    0.01825   -0.24624
 10 O    -2.62273    0.01825   -0.24624
 11 O     0.00000   -0.03295    2.20313
 12 O     0.00000    0.00639    0.02496
 13 Mo    0.00000   -0.15546   -0.03054
 14 Mo    0.00000   -0.00249   -0.02217
 15 O    -0.00263    0.01185    0.01467
 16 O     0.00263    0.01185    0.01467
 17 O     0.00000   -0.09994    0.58732
 18 O    -0.00000    0.00211   -0.03091
 19 Mo   -0.00000    0.02831    0.04862
 20 Mo   -0.00000    0.09802   -1.52761
 21 O    -0.11550    0.15351    0.24369
 22 O     0.11550    0.15351    0.24369
 23 O    -0.00000    0.02472   -0.07717
 24 O     0.00000   -0.00312    0.77382
 25 Mo    0.00000   -0.00108   -3.10748
 26 Mo    0.00000   -0.00199    2.35911
 27 O     2.47648   -0.00050   -0.42516
 28 O    -2.47648   -0.00050   -0.42516
 29 O    -0.00000    0.00626    2.32432
 30 O     0.00000   -0.01761   -2.99862
 31 Mo   -0.00000    0.25917   -0.09263
 32 Mo    0.00000   -0.01434    0.02282
 33 O     2.61388   -0.03248   -0.26537
 34 O    -2.61388   -0.03248   -0.26537
 35 O    -0.00000    0.03293    2.21875
 36 O     0.00000   -0.03020    0.04800
 37 Mo   -0.00000    0.17639   -0.07322
 38 Mo    0.00000    0.00671   -0.02557
 39 O     0.00104   -0.00852    0.01170
 40 O    -0.00104   -0.00852    0.01170
 41 O     0.00000   -0.04608   -0.00025
 42 O     0.00000   -0.01270    0.01566
 43 Mo    0.00000   -0.02468    0.09753
 44 Mo    0.00000   -0.04494    0.05039
 45 O    -0.16749   -0.20371    0.09667
 46 O     0.16749   -0.20371    0.09667
 47 O     0.00000   -0.00283   -0.01774
 48 O     0.00000   -0.00191    0.76742
 49 Mo   -0.00000    0.01654   -3.09075
 50 Mo   -0.00000    0.00418    2.34115
 51 O     2.47114    0.00021   -0.42674
 52 O    -2.47114    0.00021   -0.42674
 53 O    -0.00000    0.01825    2.33729
 54 O    -0.00000    0.00632   -2.99492
 55 Mo    0.00000   -0.02926    0.13041
 56 Mo    0.00000   -0.01452   -0.04281
 57 O     2.60237    0.02489   -0.27629
 58 O    -2.60237    0.02489   -0.27629
 59 O     0.00000   -0.07541    2.42853
 60 O    -0.00000    0.01635    0.04053
 61 Mo   -0.00000    0.01137   -0.03612
 62 Mo    0.00000    0.00179   -0.02362
 63 O    -0.00174    0.00219    0.00238
 64 O     0.00174    0.00219    0.00238
 65 O    -0.00000    0.05327   -0.08069
 66 O    -0.00000    0.01674    0.02254
 67 Mo   -0.00000    0.01298    0.02936
 68 Mo   -0.00000    0.09143    0.12104
 69 O    -0.02889   -0.01648    0.03560
 70 O     0.02889   -0.01648    0.03560
 71 O     0.00000   -0.01941   -0.02627
 72 N     0.00000   -0.19523    0.01774
 73 N    -0.00000    0.14799    0.09109
 74 O     0.00000   -0.00430    0.06512

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.295563   27.807856    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.344149   28.153839    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.100677   24.646090    ( 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  07:00:33  -3.17   +inf  -637.455141    3      1      
iter:   2  07:03:47  -3.84  -3.38  -637.486912    3      1      
iter:   3  07:06:54  -4.25  -2.77  -637.453459    3      1      
iter:   4  07:10:04  -4.65  -3.58  -637.451546    3      1      
iter:   5  07:13:21  -4.58  -4.00  -637.450779    3      1      
iter:   6  07:16:40  -5.12  -4.10  -637.451236    2      1      
iter:   7  07:19:59  -5.82  -4.44  -637.451004    2      1      
iter:   8  07:23:20  -5.66  -4.31  -637.451374    2      1      
iter:   9  07:26:39  -5.99  -4.34  -637.451089    3      1      
iter:  10  07:29:58  -6.08  -4.49  -637.451323    3      1      
iter:  11  07:33:18  -6.46  -4.56  -637.451134    2      1      
iter:  12  07:36:35  -6.67  -4.55  -637.451125    3      1      
iter:  13  07:39:55  -6.95  -4.49  -637.451191    2      1      
iter:  14  07:42:45  -7.51  -5.12  -637.451124    2      1      

Converged after 14 iterations.

Dipole moment: (-59.239925, -42.713254, -0.351995) |e|*Ang

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

Kinetic:       +212.662562
Potential:     -424.715971
External:        +0.000000
XC:            -437.636530
Entropy (-ST):   -1.244812
Local:          +12.861222
--------------------------
Free energy:   -638.073530
Extrapolated:  -637.451124

Fermi level: -5.19598

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06708    0.04801
  0   319     -5.01347    0.03085
  0   320     -5.00659    0.02907
  0   321     -4.98509    0.02405

  1   318     -5.31283    0.33906
  1   319     -5.29239    0.32176
  1   320     -5.27281    0.30363
  1   321     -5.21297    0.24105



Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.78255
  1 Mo    0.00000   -0.02414   -3.07165
  2 Mo    0.00000   -0.00341    2.34965
  3 O     2.47300    0.00105   -0.42358
  4 O    -2.47300    0.00105   -0.42358
  5 O     0.00000   -0.01751    2.34355
  6 O    -0.00000    0.00138   -3.01972
  7 Mo    0.00000   -0.18156   -0.17232
  8 Mo   -0.00000    0.05497   -0.15924
  9 O     2.62256    0.01825   -0.24595
 10 O    -2.62256    0.01825   -0.24595
 11 O     0.00000   -0.03297    2.20292
 12 O     0.00000    0.00654    0.02490
 13 Mo    0.00000   -0.15547   -0.03054
 14 Mo    0.00000   -0.00246   -0.02212
 15 O    -0.00284    0.01184    0.01465
 16 O     0.00284    0.01184    0.01465
 17 O     0.00000   -0.10004    0.58747
 18 O    -0.00000    0.00217   -0.03103
 19 Mo   -0.00000    0.02837    0.04884
 20 Mo   -0.00000    0.09851   -1.52634
 21 O    -0.11549    0.15353    0.24312
 22 O     0.11549    0.15353    0.24312
 23 O    -0.00000    0.02475   -0.07713
 24 O     0.00000   -0.00313    0.77368
 25 Mo    0.00000   -0.00108   -3.10692
 26 Mo    0.00000   -0.00198    2.35957
 27 O     2.47689   -0.00050   -0.42470
 28 O    -2.47689   -0.00050   -0.42470
 29 O    -0.00000    0.00625    2.32488
 30 O     0.00000   -0.01764   -2.99822
 31 Mo   -0.00000    0.25918   -0.09202
 32 Mo    0.00000   -0.01435    0.02323
 33 O     2.61371   -0.03249   -0.26506
 34 O    -2.61371   -0.03249   -0.26506
 35 O    -0.00000    0.03292    2.21844
 36 O     0.00000   -0.03023    0.04782
 37 Mo   -0.00000    0.17603   -0.07337
 38 Mo    0.00000    0.00670   -0.02550
 39 O     0.00090   -0.00856    0.01166
 40 O    -0.00090   -0.00856    0.01166
 41 O     0.00000   -0.04612    0.00165
 42 O     0.00000   -0.01267    0.01564
 43 Mo    0.00000   -0.02434    0.09785
 44 Mo    0.00000   -0.04583    0.11327
 45 O    -0.16823   -0.20270    0.09654
 46 O     0.16823   -0.20270    0.09654
 47 O     0.00000   -0.00236   -0.01772
 48 O     0.00000   -0.00190    0.76727
 49 Mo   -0.00000    0.01654   -3.09017
 50 Mo   -0.00000    0.00418    2.34163
 51 O     2.47156    0.00021   -0.42627
 52 O    -2.47156    0.00021   -0.42627
 53 O    -0.00000    0.01827    2.33796
 54 O    -0.00000    0.00633   -2.99452
 55 Mo    0.00000   -0.02928    0.13100
 56 Mo    0.00000   -0.01453   -0.04229
 57 O     2.60221    0.02491   -0.27600
 58 O    -2.60221    0.02491   -0.27600
 59 O     0.00000   -0.07540    2.42824
 60 O    -0.00000    0.01621    0.04044
 61 Mo   -0.00000    0.01173   -0.03624
 62 Mo    0.00000    0.00182   -0.02364
 63 O    -0.00186    0.00222    0.00231
 64 O     0.00186    0.00222    0.00231
 65 O    -0.00000    0.05331   -0.08056
 66 O    -0.00000    0.01672    0.02238
 67 Mo   -0.00000    0.01196    0.03063
 68 Mo   -0.00000    0.09126    0.12196
 69 O    -0.02981   -0.01747    0.03558
 70 O     0.02981   -0.01747    0.03558
 71 O     0.00000   -0.01943   -0.02593
 72 N     0.00000   -0.14488    0.09807
 73 N    -0.00000    0.10733    0.08606
 74 O     0.00000   -0.00047   -0.00884

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.332638   27.792842    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.373740   28.164370    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.099687   24.647197    ( 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  07:56:11  -2.24   +inf  -637.460744    3      1      
iter:   2  07:59:20  -3.06  -3.17  -637.528156    3      1      
iter:   3  08:02:30  -3.53  -2.60  -637.456368    3      1      
iter:   4  08:05:45  -3.63  -3.35  -637.459143    3      1      
iter:   5  08:08:58  -3.61  -3.12  -637.450309    3      1      
iter:   6  08:12:15  -4.68  -3.77  -637.449629    2      1      
iter:   7  08:15:30  -4.51  -4.09  -637.449257    3      1      
iter:   8  08:18:48  -4.68  -4.17  -637.451539    3      1      
iter:   9  08:22:02  -4.90  -3.63  -637.449999    3      1      
iter:  10  08:25:22  -5.00  -3.23  -637.449090    2      1      
iter:  11  08:28:43  -5.84  -4.48  -637.449040    2      1      
iter:  12  08:32:05  -6.00  -4.34  -637.449169    2      1      
iter:  13  08:35:25  -6.44  -4.48  -637.449022    2      1      
iter:  14  08:38:38  -6.56  -4.57  -637.448973    2      1      
iter:  15  08:41:43  -6.42  -4.54  -637.449065    2      1      
iter:  16  08:44:44  -6.89  -4.77  -637.449193    2      1      
iter:  17  08:47:36  -7.59  -5.08  -637.449097    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239920, -42.714516, -0.353724) |e|*Ang

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

Kinetic:       +212.370135
Potential:     -424.484946
External:        +0.000000
XC:            -437.577924
Entropy (-ST):   -1.244804
Local:          +12.866040
--------------------------
Free energy:   -638.071499
Extrapolated:  -637.449097

Fermi level: -5.19733

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06844    0.04801
  0   319     -5.01482    0.03085
  0   320     -5.00786    0.02905
  0   321     -4.98646    0.02406

  1   318     -5.31419    0.33906
  1   319     -5.29377    0.32177
  1   320     -5.27417    0.30363
  1   321     -5.21435    0.24109



Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.78301
  1 Mo    0.00000   -0.02415   -3.07187
  2 Mo    0.00000   -0.00341    2.35024
  3 O     2.47288    0.00105   -0.42370
  4 O    -2.47288    0.00105   -0.42370
  5 O     0.00000   -0.01752    2.34332
  6 O    -0.00000    0.00138   -3.02013
  7 Mo    0.00000   -0.18160   -0.17321
  8 Mo   -0.00000    0.05494   -0.15952
  9 O     2.62256    0.01824   -0.24608
 10 O    -2.62256    0.01824   -0.24608
 11 O     0.00000   -0.03297    2.20317
 12 O     0.00000    0.00662    0.02535
 13 Mo    0.00000   -0.15542   -0.03048
 14 Mo    0.00000   -0.00246   -0.02188
 15 O    -0.00291    0.01182    0.01474
 16 O     0.00291    0.01182    0.01474
 17 O     0.00000   -0.10020    0.58743
 18 O    -0.00000    0.00217   -0.03118
 19 Mo   -0.00000    0.02795    0.04917
 20 Mo   -0.00000    0.09920   -1.52623
 21 O    -0.11549    0.15358    0.24373
 22 O     0.11549    0.15358    0.24373
 23 O    -0.00000    0.02482   -0.07806
 24 O     0.00000   -0.00313    0.77413
 25 Mo    0.00000   -0.00111   -3.10717
 26 Mo    0.00000   -0.00197    2.36017
 27 O     2.47677   -0.00050   -0.42482
 28 O    -2.47677   -0.00050   -0.42482
 29 O    -0.00000    0.00625    2.32467
 30 O     0.00000   -0.01763   -2.99864
 31 Mo   -0.00000    0.25920   -0.09292
 32 Mo    0.00000   -0.01436    0.02290
 33 O     2.61373   -0.03248   -0.26520
 34 O    -2.61373   -0.03248   -0.26520
 35 O    -0.00000    0.03293    2.21871
 36 O     0.00000   -0.03020    0.04820
 37 Mo   -0.00000    0.17573   -0.07335
 38 Mo    0.00000    0.00667   -0.02544
 39 O     0.00089   -0.00852    0.01179
 40 O    -0.00089   -0.00852    0.01179
 41 O     0.00000   -0.04636    0.00325
 42 O     0.00000   -0.01296    0.01569
 43 Mo    0.00000   -0.02378    0.09830
 44 Mo    0.00000   -0.04872    0.15697
 45 O    -0.16879   -0.20210    0.09661
 46 O     0.16879   -0.20210    0.09661
 47 O     0.00000   -0.00193   -0.01886
 48 O     0.00000   -0.00191    0.76772
 49 Mo   -0.00000    0.01656   -3.09042
 50 Mo   -0.00000    0.00417    2.34223
 51 O     2.47143    0.00021   -0.42640
 52 O    -2.47143    0.00021   -0.42640
 53 O    -0.00000    0.01827    2.33772
 54 O    -0.00000    0.00633   -2.99492
 55 Mo    0.00000   -0.02927    0.13012
 56 Mo    0.00000   -0.01450   -0.04254
 57 O     2.60222    0.02490   -0.27613
 58 O    -2.60222    0.02490   -0.27613
 59 O     0.00000   -0.07540    2.42842
 60 O    -0.00000    0.01605    0.04090
 61 Mo   -0.00000    0.01218   -0.03634
 62 Mo    0.00000    0.00188   -0.02347
 63 O    -0.00184    0.00220    0.00242
 64 O     0.00184    0.00220    0.00242
 65 O    -0.00000    0.05315   -0.08061
 66 O    -0.00000    0.01690    0.02238
 67 Mo   -0.00000    0.01141    0.03076
 68 Mo   -0.00000    0.09183    0.12187
 69 O    -0.03119   -0.01858    0.03654
 70 O     0.03119   -0.01858    0.03654
 71 O     0.00000   -0.01927   -0.02624
 72 N    -0.00000    0.15782    0.14342
 73 N     0.00000   -0.00903   -0.07919
 74 O    -0.00000    0.00785   -0.06261

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.370457   27.779814    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.403078   28.173547    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.098404   24.647187    ( 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  09:00:29  -2.25   +inf  -637.459390    3      1      
iter:   2  09:03:46  -3.11  -3.16  -637.455986    3      1      
iter:   3  09:07:05  -3.61  -3.01  -637.467418    3      1      
iter:   4  09:10:24  -3.94  -3.04  -637.457959    3      1      
iter:   5  09:13:45  -3.58  -3.04  -637.451050    3      1      
iter:   6  09:17:06  -4.55  -3.55  -637.448627    2      1      
iter:   7  09:20:28  -5.01  -3.93  -637.448751    2      1      
iter:   8  09:23:48  -4.86  -3.90  -637.447580    2      1      
iter:   9  09:27:07  -5.18  -4.01  -637.448005    3      1      
iter:  10  09:30:24  -5.70  -4.18  -637.447712    2      1      
iter:  11  09:33:43  -5.81  -3.94  -637.447404    3      1      
iter:  12  09:37:01  -5.87  -4.06  -637.449098    2      1      
iter:  13  09:40:20  -6.07  -3.88  -637.448005    2      1      
iter:  14  09:43:39  -6.39  -4.59  -637.447876    2      1      
iter:  15  09:46:58  -6.61  -4.79  -637.447820    2      1      
iter:  16  09:50:12  -6.90  -4.65  -637.448057    2      1      
iter:  17  09:53:03  -6.88  -4.38  -637.447833    2      1      
iter:  18  09:55:31  -7.22  -4.74  -637.447988    2      1      
iter:  19  09:57:59  -7.81  -4.91  -637.447837    2      1      

Converged after 19 iterations.

Dipole moment: (-59.239943, -42.715132, -0.354753) |e|*Ang

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

Kinetic:       +212.425323
Potential:     -424.530715
External:        +0.000000
XC:            -437.588997
Entropy (-ST):   -1.244846
Local:          +12.868974
--------------------------
Free energy:   -638.070260
Extrapolated:  -637.447837

Fermi level: -5.19831

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06944    0.04802
  0   319     -5.01582    0.03086
  0   320     -5.00881    0.02904
  0   321     -4.98743    0.02406

  1   318     -5.31513    0.33904
  1   319     -5.29470    0.32174
  1   320     -5.27513    0.30361
  1   321     -5.21535    0.24111



Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.78256
  1 Mo    0.00000   -0.02415   -3.07141
  2 Mo    0.00000   -0.00340    2.34986
  3 O     2.47319    0.00105   -0.42373
  4 O    -2.47319    0.00105   -0.42373
  5 O     0.00000   -0.01750    2.34374
  6 O    -0.00000    0.00137   -3.01910
  7 Mo    0.00000   -0.18157   -0.17212
  8 Mo   -0.00000    0.05498   -0.15907
  9 O     2.62247    0.01825   -0.24589
 10 O    -2.62247    0.01825   -0.24589
 11 O     0.00000   -0.03297    2.20309
 12 O     0.00000    0.00649    0.02515
 13 Mo    0.00000   -0.15535   -0.03081
 14 Mo    0.00000   -0.00244   -0.02233
 15 O    -0.00292    0.01185    0.01469
 16 O     0.00292    0.01185    0.01469
 17 O     0.00000   -0.10059    0.58694
 18 O    -0.00000    0.00212   -0.03138
 19 Mo   -0.00000    0.02831    0.04966
 20 Mo   -0.00000    0.09955   -1.52583
 21 O    -0.11548    0.15358    0.24421
 22 O     0.11548    0.15358    0.24421
 23 O    -0.00000    0.02484   -0.07749
 24 O     0.00000   -0.00313    0.77369
 25 Mo    0.00000   -0.00108   -3.10668
 26 Mo    0.00000   -0.00198    2.35979
 27 O     2.47707   -0.00050   -0.42485
 28 O    -2.47707   -0.00050   -0.42485
 29 O    -0.00000    0.00625    2.32511
 30 O     0.00000   -0.01764   -2.99762
 31 Mo   -0.00000    0.25917   -0.09185
 32 Mo    0.00000   -0.01437    0.02343
 33 O     2.61363   -0.03249   -0.26499
 34 O    -2.61363   -0.03249   -0.26499
 35 O    -0.00000    0.03292    2.21860
 36 O     0.00000   -0.03021    0.04819
 37 Mo   -0.00000    0.17608   -0.07352
 38 Mo    0.00000    0.00661   -0.02564
 39 O     0.00085   -0.00854    0.01171
 40 O    -0.00085   -0.00854    0.01171
 41 O     0.00000   -0.04663    0.00299
 42 O     0.00000   -0.01273    0.01549
 43 Mo    0.00000   -0.02399    0.09922
 44 Mo    0.00000   -0.05075    0.15800
 45 O    -0.16825   -0.20244    0.09658
 46 O     0.16825   -0.20244    0.09658
 47 O     0.00000   -0.00168   -0.01772
 48 O     0.00000   -0.00191    0.76726
 49 Mo   -0.00000    0.01653   -3.08993
 50 Mo   -0.00000    0.00417    2.34185
 51 O     2.47175    0.00020   -0.42643
 52 O    -2.47175    0.00020   -0.42643
 53 O    -0.00000    0.01826    2.33816
 54 O    -0.00000    0.00635   -2.99391
 55 Mo    0.00000   -0.02928    0.13118
 56 Mo    0.00000   -0.01453   -0.04213
 57 O     2.60212    0.02491   -0.27593
 58 O    -2.60212    0.02491   -0.27593
 59 O     0.00000   -0.07540    2.42836
 60 O    -0.00000    0.01613    0.04073
 61 Mo   -0.00000    0.01208   -0.03672
 62 Mo    0.00000    0.00192   -0.02369
 63 O    -0.00191    0.00219    0.00237
 64 O     0.00191    0.00219    0.00237
 65 O    -0.00000    0.05311   -0.08108
 66 O    -0.00000    0.01670    0.02217
 67 Mo   -0.00000    0.01056    0.03024
 68 Mo   -0.00000    0.09294    0.12245
 69 O    -0.03153   -0.01895    0.03831
 70 O     0.03153   -0.01895    0.03831
 71 O     0.00000   -0.01913   -0.02481
 72 N    -0.00000    0.02630    0.10408
 73 N     0.00000   -0.09740   -0.02856
 74 O    -0.00000    0.01694   -0.06723

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.407999   27.766007    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.432540   28.182797    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.097575   24.647155    ( 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  10:05:21  -2.25   +inf  -637.458646    3      1      
iter:   2  10:08:40  -3.08  -3.15  -637.486686    3      1      
iter:   3  10:11:55  -3.54  -2.70  -637.463371    3      1      
iter:   4  10:15:11  -3.95  -3.05  -637.451577    3      1      
iter:   5  10:18:25  -3.53  -3.25  -637.447162    3      1      
iter:   6  10:21:43  -4.60  -3.82  -637.446299    2      1      
iter:   7  10:25:02  -4.74  -4.08  -637.446321    2      1      
iter:   8  10:28:10  -4.91  -4.05  -637.445441    3      1      
iter:   9  10:31:30  -5.28  -4.12  -637.445928    2      1      
iter:  10  10:34:47  -5.84  -4.37  -637.445484    2      1      
iter:  11  10:38:08  -6.09  -4.13  -637.445920    2      1      
iter:  12  10:41:19  -6.50  -4.65  -637.445884    2      1      
iter:  13  10:44:31  -6.64  -4.68  -637.445642    2      1      
iter:  14  10:47:46  -6.51  -4.19  -637.445817    2      1      
iter:  15  10:51:03  -7.00  -4.96  -637.445863    2      1      
iter:  16  10:54:05  -7.43  -5.03  -637.445736    2      1      

Converged after 16 iterations.

Dipole moment: (-59.239919, -42.716123, -0.354772) |e|*Ang

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

Kinetic:       +212.288474
Potential:     -424.419418
External:        +0.000000
XC:            -437.560893
Entropy (-ST):   -1.244915
Local:          +12.868557
--------------------------
Free energy:   -638.068194
Extrapolated:  -637.445736

Fermi level: -5.19812

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06940    0.04807
  0   319     -5.01565    0.03086
  0   320     -5.00862    0.02904
  0   321     -4.98721    0.02405

  1   318     -5.31491    0.33900
  1   319     -5.29459    0.32180
  1   320     -5.27484    0.30351
  1   321     -5.21526    0.24122



Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.78285
  1 Mo    0.00000   -0.02415   -3.07109
  2 Mo    0.00000   -0.00342    2.35067
  3 O     2.47330    0.00105   -0.42349
  4 O    -2.47330    0.00105   -0.42349
  5 O     0.00000   -0.01752    2.34381
  6 O    -0.00000    0.00137   -3.01912
  7 Mo    0.00000   -0.18159   -0.17230
  8 Mo   -0.00000    0.05497   -0.15903
  9 O     2.62249    0.01824   -0.24594
 10 O    -2.62249    0.01824   -0.24594
 11 O     0.00000   -0.03300    2.20280
 12 O     0.00000    0.00654    0.02498
 13 Mo    0.00000   -0.15535   -0.03068
 14 Mo    0.00000   -0.00245   -0.02219
 15 O    -0.00305    0.01187    0.01440
 16 O     0.00305    0.01187    0.01440
 17 O     0.00000   -0.10082    0.58678
 18 O    -0.00000    0.00217   -0.03149
 19 Mo   -0.00000    0.02877    0.04895
 20 Mo   -0.00000    0.09968   -1.52658
 21 O    -0.11540    0.15346    0.24405
 22 O     0.11540    0.15346    0.24405
 23 O    -0.00000    0.02481   -0.07790
 24 O     0.00000   -0.00313    0.77397
 25 Mo    0.00000   -0.00109   -3.10637
 26 Mo    0.00000   -0.00198    2.36061
 27 O     2.47719   -0.00051   -0.42462
 28 O    -2.47719   -0.00051   -0.42462
 29 O    -0.00000    0.00625    2.32518
 30 O     0.00000   -0.01768   -2.99760
 31 Mo   -0.00000    0.25919   -0.09202
 32 Mo    0.00000   -0.01438    0.02344
 33 O     2.61365   -0.03249   -0.26503
 34 O    -2.61365   -0.03249   -0.26503
 35 O    -0.00000    0.03291    2.21831
 36 O     0.00000   -0.03022    0.04797
 37 Mo   -0.00000    0.17616   -0.07344
 38 Mo    0.00000    0.00655   -0.02551
 39 O     0.00077   -0.00859    0.01134
 40 O    -0.00077   -0.00859    0.01134
 41 O     0.00000   -0.04681    0.00262
 42 O     0.00000   -0.01268    0.01530
 43 Mo    0.00000   -0.02447    0.09870
 44 Mo    0.00000   -0.05247    0.15584
 45 O    -0.16786   -0.20258    0.09611
 46 O     0.16786   -0.20258    0.09611
 47 O     0.00000   -0.00152   -0.01765
 48 O     0.00000   -0.00190    0.76755
 49 Mo   -0.00000    0.01655   -3.08962
 50 Mo   -0.00000    0.00418    2.34266
 51 O     2.47187    0.00021   -0.42619
 52 O    -2.47187    0.00021   -0.42619
 53 O    -0.00000    0.01827    2.33824
 54 O    -0.00000    0.00639   -2.99392
 55 Mo    0.00000   -0.02928    0.13103
 56 Mo    0.00000   -0.01450   -0.04209
 57 O     2.60214    0.02491   -0.27598
 58 O    -2.60214    0.02491   -0.27598
 59 O     0.00000   -0.07538    2.42806
 60 O    -0.00000    0.01605    0.04052
 61 Mo   -0.00000    0.01217   -0.03675
 62 Mo    0.00000    0.00202   -0.02357
 63 O    -0.00200    0.00220    0.00201
 64 O     0.00200    0.00220    0.00201
 65 O    -0.00000    0.05304   -0.08114
 66 O    -0.00000    0.01653    0.02211
 67 Mo   -0.00000    0.01067    0.02905
 68 Mo   -0.00000    0.09369    0.12129
 69 O    -0.03174   -0.01929    0.03891
 70 O     0.03174   -0.01929    0.03891
 71 O     0.00000   -0.01898   -0.02439
 72 N    -0.00000    0.15261    0.22010
 73 N     0.00000   -0.13671   -0.03356
 74 O    -0.00000    0.02513   -0.06953

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.445931   27.753312    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.461652   28.192211    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.096779   24.647219    ( 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  11:05:11  -2.26   +inf  -637.467491    3      1      
iter:   2  11:08:28  -3.03  -2.98  -637.612739    3      1      
iter:   3  11:11:49  -3.45  -2.43  -637.460092    3      1      
iter:   4  11:15:12  -3.93  -3.06  -637.448938    3      1      
iter:   5  11:18:34  -3.57  -3.33  -637.444508    3      1      
iter:   6  11:21:57  -4.59  -3.73  -637.443978    3      1      
iter:   7  11:25:19  -5.04  -4.05  -637.444263    2      1      
iter:   8  11:28:39  -4.91  -4.05  -637.442765    2      1      
iter:   9  11:31:58  -5.32  -3.71  -637.444280    3      1      
iter:  10  11:35:16  -5.48  -4.00  -637.443879    3      1      
iter:  11  11:38:31  -6.08  -4.23  -637.443373    2      1      
iter:  12  11:41:42  -5.91  -4.03  -637.443921    3      1      
iter:  13  11:44:56  -6.04  -4.22  -637.443794    2      1      
iter:  14  11:47:39  -6.28  -4.51  -637.443795    2      1      
iter:  15  11:50:02  -6.88  -4.64  -637.443552    2      1      
iter:  16  11:52:22  -6.65  -4.48  -637.443624    2      1      
iter:  17  11:54:26  -6.95  -4.70  -637.443866    2      1      
iter:  18  11:56:29  -7.26  -4.58  -637.443622    2      1      
iter:  19  11:58:30  -7.92  -4.84  -637.443697    2      1      

Converged after 19 iterations.

Dipole moment: (-59.239932, -42.716923, -0.354902) |e|*Ang

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

Kinetic:       +212.211258
Potential:     -424.353469
External:        +0.000000
XC:            -437.548089
Entropy (-ST):   -1.244712
Local:          +12.868960
--------------------------
Free energy:   -638.066053
Extrapolated:  -637.443697

Fermi level: -5.19873

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06963    0.04793
  0   319     -5.01621    0.03085
  0   320     -5.00926    0.02905
  0   321     -4.98783    0.02405

  1   318     -5.31568    0.33913
  1   319     -5.29510    0.32171
  1   320     -5.27574    0.30380
  1   321     -5.21556    0.24088



Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.78293
  1 Mo    0.00000   -0.02416   -3.07225
  2 Mo    0.00000   -0.00341    2.34887
  3 O     2.47252    0.00105   -0.42403
  4 O    -2.47252    0.00105   -0.42403
  5 O     0.00000   -0.01751    2.34325
  6 O    -0.00000    0.00138   -3.02011
  7 Mo    0.00000   -0.18163   -0.17283
  8 Mo   -0.00000    0.05497   -0.15969
  9 O     2.62256    0.01822   -0.24615
 10 O    -2.62256    0.01822   -0.24615
 11 O     0.00000   -0.03298    2.20321
 12 O     0.00000    0.00646    0.02513
 13 Mo    0.00000   -0.15540   -0.03035
 14 Mo    0.00000   -0.00240   -0.02182
 15 O    -0.00272    0.01184    0.01482
 16 O     0.00272    0.01184    0.01482
 17 O     0.00000   -0.10102    0.58724
 18 O    -0.00000    0.00216   -0.03092
 19 Mo   -0.00000    0.02865    0.04905
 20 Mo   -0.00000    0.10028   -1.52622
 21 O    -0.11524    0.15357    0.24416
 22 O     0.11524    0.15357    0.24416
 23 O    -0.00000    0.02473   -0.07787
 24 O     0.00000   -0.00313    0.77405
 25 Mo    0.00000   -0.00108   -3.10755
 26 Mo    0.00000   -0.00197    2.35881
 27 O     2.47640   -0.00049   -0.42516
 28 O    -2.47640   -0.00049   -0.42516
 29 O    -0.00000    0.00626    2.32463
 30 O     0.00000   -0.01760   -2.99865
 31 Mo   -0.00000    0.25920   -0.09259
 32 Mo    0.00000   -0.01436    0.02280
 33 O     2.61374   -0.03246   -0.26527
 34 O    -2.61374   -0.03246   -0.26527
 35 O    -0.00000    0.03299    2.21873
 36 O     0.00000   -0.03019    0.04816
 37 Mo   -0.00000    0.17628   -0.07301
 38 Mo    0.00000    0.00663   -0.02544
 39 O     0.00109   -0.00849    0.01189
 40 O    -0.00109   -0.00849    0.01189
 41 O     0.00000   -0.04698    0.00311
 42 O     0.00000   -0.01272    0.01583
 43 Mo    0.00000   -0.02425    0.09904
 44 Mo    0.00000   -0.05425    0.16086
 45 O    -0.16751   -0.20297    0.09554
 46 O     0.16751   -0.20297    0.09554
 47 O     0.00000   -0.00157   -0.01770
 48 O     0.00000   -0.00191    0.76763
 49 Mo   -0.00000    0.01655   -3.09077
 50 Mo   -0.00000    0.00417    2.34088
 51 O     2.47107    0.00020   -0.42672
 52 O    -2.47107    0.00020   -0.42672
 53 O    -0.00000    0.01825    2.33767
 54 O    -0.00000    0.00631   -2.99492
 55 Mo    0.00000   -0.02925    0.13051
 56 Mo    0.00000   -0.01453   -0.04269
 57 O     2.60220    0.02490   -0.27620
 58 O    -2.60220    0.02490   -0.27620
 59 O     0.00000   -0.07544    2.42844
 60 O    -0.00000    0.01606    0.04074
 61 Mo   -0.00000    0.01229   -0.03652
 62 Mo    0.00000    0.00182   -0.02336
 63 O    -0.00170    0.00212    0.00260
 64 O     0.00170    0.00212    0.00260
 65 O    -0.00000    0.05301   -0.08080
 66 O    -0.00000    0.01659    0.02250
 67 Mo   -0.00000    0.01004    0.02837
 68 Mo   -0.00000    0.09412    0.12197
 69 O    -0.03205   -0.01942    0.03943
 70 O     0.03205   -0.01942    0.03943
 71 O     0.00000   -0.01849   -0.02369
 72 N    -0.00000    0.21231    0.17826
 73 N     0.00000   -0.14204   -0.07673
 74 O    -0.00000    0.03154   -0.07775

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.483821   27.740492    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.490592   28.201422    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.096136   24.647021    ( 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  12:05:50  -2.28   +inf  -637.447021    3      1      
iter:   2  12:09:09  -3.12  -3.27  -637.511946    3      1      
iter:   3  12:12:29  -3.61  -2.72  -637.444908    3      1      
iter:   4  12:15:47  -3.79  -3.33  -637.449724    3      1      
iter:   5  12:19:05  -3.62  -3.24  -637.443242    3      1      
iter:   6  12:22:24  -4.74  -3.72  -637.442342    2      1      
iter:   7  12:25:43  -4.77  -4.06  -637.442778    3      1      
iter:   8  12:29:02  -4.87  -3.95  -637.441743    3      1      
iter:   9  12:32:20  -5.09  -3.43  -637.441957    2      1      
iter:  10  12:35:39  -5.67  -4.23  -637.441888    3      1      
iter:  11  12:38:58  -6.10  -4.23  -637.441912    3      1      
iter:  12  12:42:19  -6.17  -4.09  -637.441672    3      1      
iter:  13  12:45:40  -6.03  -4.25  -637.442439    2      1      
iter:  14  12:48:52  -6.39  -4.22  -637.441984    2      1      
iter:  15  12:51:37  -6.67  -4.81  -637.442129    2      1      
iter:  16  12:54:03  -6.77  -4.56  -637.442003    2      1      
iter:  17  12:56:29  -7.10  -5.01  -637.441973    2      1      
iter:  18  12:58:54  -7.47  -5.18  -637.441938    2      1      

Converged after 18 iterations.

Dipole moment: (-59.239918, -42.717785, -0.355558) |e|*Ang

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

Kinetic:       +212.134025
Potential:     -424.292420
External:        +0.000000
XC:            -437.529481
Entropy (-ST):   -1.244788
Local:          +12.868331
--------------------------
Free energy:   -638.064332
Extrapolated:  -637.441938

Fermi level: -5.19922

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.07032    0.04800
  0   319     -5.01675    0.03086
  0   320     -5.00962    0.02901
  0   321     -4.98822    0.02403

  1   318     -5.31613    0.33910
  1   319     -5.29573    0.32184
  1   320     -5.27608    0.30365
  1   321     -5.21621    0.24105



Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.78285
  1 Mo    0.00000   -0.02417   -3.07235
  2 Mo    0.00000   -0.00342    2.34909
  3 O     2.47279    0.00105   -0.42408
  4 O    -2.47279    0.00105   -0.42408
  5 O     0.00000   -0.01752    2.34335
  6 O    -0.00000    0.00137   -3.01985
  7 Mo    0.00000   -0.18161   -0.17214
  8 Mo   -0.00000    0.05498   -0.15934
  9 O     2.62277    0.01823   -0.24591
 10 O    -2.62277    0.01823   -0.24591
 11 O     0.00000   -0.03299    2.20329
 12 O     0.00000    0.00647    0.02519
 13 Mo    0.00000   -0.15533   -0.02988
 14 Mo    0.00000   -0.00240   -0.02157
 15 O    -0.00285    0.01185    0.01506
 16 O     0.00285    0.01185    0.01506
 17 O     0.00000   -0.10116    0.58726
 18 O    -0.00000    0.00223   -0.03077
 19 Mo   -0.00000    0.02903    0.04937
 20 Mo   -0.00000    0.10046   -1.52637
 21 O    -0.11538    0.15346    0.24444
 22 O     0.11538    0.15346    0.24444
 23 O    -0.00000    0.02472   -0.07807
 24 O     0.00000   -0.00313    0.77397
 25 Mo    0.00000   -0.00108   -3.10763
 26 Mo    0.00000   -0.00197    2.35903
 27 O     2.47667   -0.00050   -0.42520
 28 O    -2.47667   -0.00050   -0.42520
 29 O    -0.00000    0.00625    2.32473
 30 O     0.00000   -0.01765   -2.99837
 31 Mo   -0.00000    0.25920   -0.09188
 32 Mo    0.00000   -0.01439    0.02321
 33 O     2.61394   -0.03248   -0.26503
 34 O    -2.61394   -0.03248   -0.26503
 35 O    -0.00000    0.03293    2.21887
 36 O     0.00000   -0.03019    0.04817
 37 Mo   -0.00000    0.17646   -0.07248
 38 Mo    0.00000    0.00654   -0.02493
 39 O     0.00096   -0.00856    0.01202
 40 O    -0.00096   -0.00856    0.01202
 41 O     0.00000   -0.04711    0.00253
 42 O     0.00000   -0.01277    0.01566
 43 Mo    0.00000   -0.02459    0.09946
 44 Mo    0.00000   -0.05528    0.15273
 45 O    -0.16707   -0.20331    0.09545
 46 O     0.16707   -0.20331    0.09545
 47 O     0.00000   -0.00123   -0.01740
 48 O     0.00000   -0.00190    0.76754
 49 Mo   -0.00000    0.01655   -3.09086
 50 Mo   -0.00000    0.00418    2.34108
 51 O     2.47135    0.00021   -0.42678
 52 O    -2.47135    0.00021   -0.42678
 53 O    -0.00000    0.01827    2.33777
 54 O    -0.00000    0.00636   -2.99465
 55 Mo    0.00000   -0.02927    0.13120
 56 Mo    0.00000   -0.01450   -0.04238
 57 O     2.60242    0.02490   -0.27596
 58 O    -2.60242    0.02490   -0.27596
 59 O     0.00000   -0.07539    2.42861
 60 O    -0.00000    0.01602    0.04080
 61 Mo   -0.00000    0.01216   -0.03606
 62 Mo    0.00000    0.00195   -0.02308
 63 O    -0.00182    0.00219    0.00270
 64 O     0.00182    0.00219    0.00270
 65 O    -0.00000    0.05290   -0.08067
 66 O    -0.00000    0.01656    0.02235
 67 Mo   -0.00000    0.00989    0.02824
 68 Mo   -0.00000    0.09463    0.12108
 69 O    -0.03212   -0.01939    0.04027
 70 O     0.03212   -0.01939    0.04027
 71 O     0.00000   -0.01853   -0.02306
 72 N    -0.00000    0.29619    0.22573
 73 N     0.00000   -0.24061   -0.16125
 74 O    -0.00000    0.03674   -0.07299

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.480615   27.744509    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.486962   28.198755    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.096362   24.646363    ( 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  13:06:08  -3.76   +inf  -637.453427    4      1      
iter:   2  13:09:19  -4.12  -3.21  -637.459208    3      1      
iter:   3  13:12:39  -4.36  -2.87  -637.454630    2      1      
iter:   4  13:16:00  -4.86  -3.15  -637.443404    3      1      
iter:   5  13:19:20  -5.17  -3.85  -637.443747    3      1      
iter:   6  13:22:43  -5.03  -3.94  -637.442962    3      1      
iter:   7  13:26:06  -5.39  -4.19  -637.443223    3      1      
iter:   8  13:29:30  -5.61  -4.10  -637.442589    3      1      
iter:   9  13:32:53  -5.64  -4.29  -637.442708    3      1      
iter:  10  13:36:17  -6.16  -4.56  -637.442721    3      1      
iter:  11  13:39:39  -6.46  -4.47  -637.442466    3      1      
iter:  12  13:42:53  -6.56  -4.48  -637.442648    3      1      
iter:  13  13:45:37  -6.93  -4.60  -637.442564    2      1      
iter:  14  13:48:12  -7.18  -4.78  -637.442655    2      1      
iter:  15  13:50:34  -7.28  -4.80  -637.442538    3      1      
iter:  16  13:52:55  -7.43  -5.00  -637.442565    2      1      

Converged after 16 iterations.

Dipole moment: (-59.239922, -42.717490, -0.356937) |e|*Ang

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

Kinetic:       +212.706279
Potential:     -424.748576
External:        +0.000000
XC:            -437.645503
Entropy (-ST):   -1.244700
Local:          +12.867586
--------------------------
Free energy:   -638.064915
Extrapolated:  -637.442565

Fermi level: -5.20081

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.07180    0.04796
  0   319     -5.01830    0.03085
  0   320     -5.01126    0.02903
  0   321     -4.98979    0.02402

  1   318     -5.31778    0.33915
  1   319     -5.29726    0.32178
  1   320     -5.27781    0.30378
  1   321     -5.21769    0.24093



Forces in eV/Ang:
  0 O    -0.00000    0.00705    0.78199
  1 Mo    0.00000   -0.02416   -3.07381
  2 Mo    0.00000   -0.00341    2.34685
  3 O     2.47260    0.00105   -0.42503
  4 O    -2.47260    0.00105   -0.42503
  5 O     0.00000   -0.01751    2.34327
  6 O    -0.00000    0.00138   -3.01991
  7 Mo    0.00000   -0.18163   -0.17245
  8 Mo   -0.00000    0.05498   -0.15946
  9 O     2.62268    0.01825   -0.24606
 10 O    -2.62268    0.01825   -0.24606
 11 O     0.00000   -0.03298    2.20335
 12 O     0.00000    0.00636    0.02512
 13 Mo    0.00000   -0.15534   -0.03074
 14 Mo    0.00000   -0.00244   -0.02219
 15 O    -0.00274    0.01188    0.01463
 16 O     0.00274    0.01188    0.01463
 17 O     0.00000   -0.10087    0.58623
 18 O    -0.00000    0.00206   -0.03132
 19 Mo   -0.00000    0.02877    0.05115
 20 Mo   -0.00000    0.10043   -1.52402
 21 O    -0.11513    0.15343    0.24634
 22 O     0.11513    0.15343    0.24634
 23 O    -0.00000    0.02449   -0.07736
 24 O     0.00000   -0.00313    0.77311
 25 Mo    0.00000   -0.00107   -3.10911
 26 Mo    0.00000   -0.00197    2.35681
 27 O     2.47648   -0.00049   -0.42616
 28 O    -2.47648   -0.00049   -0.42616
 29 O    -0.00000    0.00625    2.32465
 30 O     0.00000   -0.01761   -2.99843
 31 Mo   -0.00000    0.25921   -0.09222
 32 Mo    0.00000   -0.01439    0.02307
 33 O     2.61385   -0.03248   -0.26519
 34 O    -2.61385   -0.03248   -0.26519
 35 O    -0.00000    0.03296    2.21888
 36 O     0.00000   -0.03018    0.04825
 37 Mo   -0.00000    0.17666   -0.07307
 38 Mo    0.00000    0.00659   -0.02570
 39 O     0.00106   -0.00853    0.01169
 40 O    -0.00106   -0.00853    0.01169
 41 O     0.00000   -0.04701    0.00057
 42 O     0.00000   -0.01263    0.01558
 43 Mo    0.00000   -0.02455    0.10118
 44 Mo    0.00000   -0.05454    0.12694
 45 O    -0.16662   -0.20396    0.09680
 46 O     0.16662   -0.20396    0.09680
 47 O     0.00000   -0.00132   -0.01709
 48 O     0.00000   -0.00191    0.76669
 49 Mo   -0.00000    0.01654   -3.09234
 50 Mo   -0.00000    0.00417    2.33888
 51 O     2.47115    0.00020   -0.42773
 52 O    -2.47115    0.00020   -0.42773
 53 O    -0.00000    0.01826    2.33768
 54 O    -0.00000    0.00633   -2.99471
 55 Mo    0.00000   -0.02927    0.13084
 56 Mo    0.00000   -0.01450   -0.04247
 57 O     2.60233    0.02489   -0.27612
 58 O    -2.60233    0.02489   -0.27612
 59 O     0.00000   -0.07541    2.42861
 60 O    -0.00000    0.01614    0.04077
 61 Mo   -0.00000    0.01193   -0.03666
 62 Mo    0.00000    0.00188   -0.02369
 63 O    -0.00168    0.00213    0.00241
 64 O     0.00168    0.00213    0.00241
 65 O    -0.00000    0.05271   -0.08190
 66 O    -0.00000    0.01660    0.02221
 67 Mo   -0.00000    0.01005    0.02956
 68 Mo   -0.00000    0.09424    0.12414
 69 O    -0.03166   -0.01862    0.04151
 70 O     0.03166   -0.01862    0.04151
 71 O     0.00000   -0.01859   -0.02271
 72 N     0.00000   -0.10137    0.03350
 73 N    -0.00000    0.16394    0.03140
 74 O    -0.00000    0.03501   -0.04217

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.520261   27.739199    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.514176   28.202325    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.096503   24.644331    ( 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  14:00:18  -2.29   +inf  -637.541187    4      1      
iter:   2  14:03:38  -2.72  -2.65  -638.779427    3      1      
iter:   3  14:07:01  -3.16  -2.05  -637.461575    3      1      
iter:   4  14:10:25  -3.71  -2.85  -637.451951    3      1      
iter:   5  14:13:48  -3.91  -3.26  -637.442730    3      1      
iter:   6  14:17:12  -3.83  -3.44  -637.439388    3      1      
iter:   7  14:20:33  -4.26  -3.54  -637.439257    3      1      
iter:   8  14:23:57  -4.49  -3.60  -637.436620    3      1      
iter:   9  14:27:25  -4.67  -3.97  -637.438038    3      1      
iter:  10  14:30:51  -4.89  -3.67  -637.435769    3      1      
iter:  11  14:34:14  -5.42  -3.61  -637.435775    3      1      
iter:  12  14:37:35  -5.46  -4.09  -637.435550    3      1      
iter:  13  14:40:55  -5.61  -4.08  -637.435574    3      1      
iter:  14  14:44:14  -6.00  -4.22  -637.435881    3      1      
iter:  15  14:47:30  -6.18  -4.35  -637.435705    3      1      
iter:  16  14:50:38  -6.25  -4.42  -637.436197    3      1      
iter:  17  14:53:42  -6.50  -4.22  -637.435636    2      1      
iter:  18  14:56:22  -7.07  -4.49  -637.435719    2      1      
iter:  19  14:58:49  -7.20  -4.88  -637.435678    2      1      
iter:  20  15:01:14  -7.24  -4.84  -637.435657    2      1      
iter:  21  15:03:39  -7.73  -4.93  -637.435699    2      1      

Converged after 21 iterations.

Dipole moment: (-59.239918, -42.718436, -0.353425) |e|*Ang

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

Kinetic:       +214.211126
Potential:     -425.952179
External:        +0.000000
XC:            -437.940304
Entropy (-ST):   -1.244706
Local:          +12.868011
--------------------------
Free energy:   -638.058052
Extrapolated:  -637.435699

Fermi level: -5.19693

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06786    0.04794
  0   319     -5.01443    0.03085
  0   320     -5.00742    0.02904
  0   321     -4.98582    0.02401

  1   318     -5.31387    0.33913
  1   319     -5.29334    0.32176
  1   320     -5.27389    0.30375
  1   321     -5.21380    0.24092



Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.78245
  1 Mo    0.00000   -0.02416   -3.07203
  2 Mo    0.00000   -0.00341    2.34863
  3 O     2.47270    0.00105   -0.42442
  4 O    -2.47270    0.00105   -0.42442
  5 O     0.00000   -0.01752    2.34290
  6 O    -0.00000    0.00137   -3.02005
  7 Mo    0.00000   -0.18156   -0.17310
  8 Mo   -0.00000    0.05494   -0.15984
  9 O     2.62259    0.01823   -0.24621
 10 O    -2.62259    0.01823   -0.24621
 11 O     0.00000   -0.03297    2.20288
 12 O     0.00000    0.00623    0.02472
 13 Mo    0.00000   -0.15525   -0.03054
 14 Mo    0.00000   -0.00241   -0.02195
 15 O    -0.00278    0.01194    0.01484
 16 O     0.00278    0.01194    0.01484
 17 O     0.00000   -0.10086    0.58639
 18 O    -0.00000    0.00221   -0.03123
 19 Mo   -0.00000    0.02845    0.04969
 20 Mo   -0.00000    0.10039   -1.52506
 21 O    -0.11479    0.15339    0.24593
 22 O     0.11479    0.15339    0.24593
 23 O    -0.00000    0.02507   -0.07480
 24 O     0.00000   -0.00313    0.77356
 25 Mo    0.00000   -0.00106   -3.10731
 26 Mo    0.00000   -0.00198    2.35856
 27 O     2.47658   -0.00050   -0.42554
 28 O    -2.47658   -0.00050   -0.42554
 29 O    -0.00000    0.00625    2.32432
 30 O     0.00000   -0.01759   -2.99859
 31 Mo   -0.00000    0.25914   -0.09285
 32 Mo    0.00000   -0.01437    0.02270
 33 O     2.61376   -0.03246   -0.26534
 34 O    -2.61376   -0.03246   -0.26534
 35 O    -0.00000    0.03293    2.21830
 36 O     0.00000   -0.03020    0.04782
 37 Mo   -0.00000    0.17719   -0.07252
 38 Mo    0.00000    0.00645   -0.02524
 39 O     0.00096   -0.00862    0.01179
 40 O    -0.00096   -0.00862    0.01179
 41 O     0.00000   -0.04695   -0.00198
 42 O     0.00000   -0.01293    0.01590
 43 Mo    0.00000   -0.02412    0.09985
 44 Mo    0.00000   -0.05285    0.03267
 45 O    -0.16534   -0.20525    0.09642
 46 O     0.16534   -0.20525    0.09642
 47 O     0.00000   -0.00240   -0.01334
 48 O     0.00000   -0.00190    0.76713
 49 Mo   -0.00000    0.01652   -3.09054
 50 Mo   -0.00000    0.00417    2.34064
 51 O     2.47125    0.00020   -0.42712
 52 O    -2.47125    0.00020   -0.42712
 53 O    -0.00000    0.01827    2.33732
 54 O    -0.00000    0.00631   -2.99486
 55 Mo    0.00000   -0.02925    0.13019
 56 Mo    0.00000   -0.01447   -0.04288
 57 O     2.60223    0.02489   -0.27628
 58 O    -2.60223    0.02489   -0.27628
 59 O     0.00000   -0.07539    2.42804
 60 O    -0.00000    0.01628    0.04025
 61 Mo   -0.00000    0.01127   -0.03617
 62 Mo    0.00000    0.00199   -0.02326
 63 O    -0.00181    0.00216    0.00243
 64 O     0.00181    0.00216    0.00243
 65 O    -0.00000    0.05274   -0.08145
 66 O    -0.00000    0.01679    0.02198
 67 Mo   -0.00000    0.01055    0.02707
 68 Mo   -0.00000    0.09426    0.12296
 69 O    -0.03028   -0.01748    0.04146
 70 O     0.03028   -0.01748    0.04146
 71 O     0.00000   -0.01834   -0.01956
 72 N     0.00000   -1.17675   -0.43384
 73 N    -0.00000    1.14927    0.48718
 74 O    -0.00000    0.03273    0.06912

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.559496   27.731412    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.542362   28.207273    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.096697   24.643002    ( 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  -2.26   +inf  -637.478018    4      1      
iter:   2  15:14:19  -2.90  -2.81  -638.039230    3      1      
iter:   3  15:17:41  -3.34  -2.22  -637.442213    3      1      
iter:   4  15:21:04  -3.84  -2.93  -637.436125    3      1      
iter:   5  15:24:25  -3.83  -3.40  -637.431104    3      1      
iter:   6  15:27:48  -3.91  -3.44  -637.428406    3      1      
iter:   7  15:31:10  -4.55  -3.67  -637.428628    2      1      
iter:   8  15:34:30  -4.70  -3.79  -637.426825    3      1      
iter:   9  15:37:50  -4.95  -3.97  -637.428059    3      1      
iter:  10  15:41:11  -5.20  -3.84  -637.426508    3      1      
iter:  11  15:44:31  -5.34  -3.78  -637.427001    3      1      
iter:  12  15:47:52  -5.61  -4.00  -637.426568    3      1      
iter:  13  15:51:13  -5.87  -4.17  -637.426772    3      1      
iter:  14  15:54:34  -6.14  -4.29  -637.426887    2      1      
iter:  15  15:57:46  -6.26  -4.50  -637.426613    2      1      
iter:  16  16:00:53  -6.49  -4.43  -637.426968    2      1      
iter:  17  16:03:38  -6.72  -4.48  -637.426655    2      1      
iter:  18  16:06:16  -6.92  -4.56  -637.426773    2      1      
iter:  19  16:08:53  -7.29  -4.83  -637.426713    2      1      
iter:  20  16:11:30  -7.45  -4.93  -637.426753    2      1      

Converged after 20 iterations.

Dipole moment: (-59.239907, -42.719269, -0.352553) |e|*Ang

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

Kinetic:       +215.175181
Potential:     -426.724718
External:        +0.000000
XC:            -438.122558
Entropy (-ST):   -1.244655
Local:          +12.867670
--------------------------
Free energy:   -638.049080
Extrapolated:  -637.426753

Fermi level: -5.19632

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06717    0.04791
  0   319     -5.01379    0.03085
  0   320     -5.00691    0.02906
  0   321     -4.98518    0.02400

  1   318     -5.31327    0.33914
  1   319     -5.29264    0.32167
  1   320     -5.27339    0.30385
  1   321     -5.21310    0.24083



Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.78252
  1 Mo    0.00000   -0.02416   -3.07188
  2 Mo    0.00000   -0.00341    2.34876
  3 O     2.47248    0.00105   -0.42418
  4 O    -2.47248    0.00105   -0.42418
  5 O     0.00000   -0.01750    2.34303
  6 O    -0.00000    0.00137   -3.02015
  7 Mo    0.00000   -0.18158   -0.17318
  8 Mo   -0.00000    0.05494   -0.15996
  9 O     2.62246    0.01823   -0.24625
 10 O    -2.62246    0.01823   -0.24625
 11 O     0.00000   -0.03297    2.20304
 12 O     0.00000    0.00613    0.02466
 13 Mo    0.00000   -0.15526   -0.03084
 14 Mo    0.00000   -0.00246   -0.02236
 15 O    -0.00274    0.01206    0.01464
 16 O     0.00274    0.01206    0.01464
 17 O     0.00000   -0.10093    0.58641
 18 O    -0.00000    0.00207   -0.03119
 19 Mo   -0.00000    0.02868    0.04794
 20 Mo   -0.00000    0.10027   -1.52754
 21 O    -0.11449    0.15347    0.24519
 22 O     0.11449    0.15347    0.24519
 23 O    -0.00000    0.02488   -0.07504
 24 O     0.00000   -0.00313    0.77361
 25 Mo    0.00000   -0.00105   -3.10715
 26 Mo    0.00000   -0.00198    2.35872
 27 O     2.47637   -0.00050   -0.42530
 28 O    -2.47637   -0.00050   -0.42530
 29 O    -0.00000    0.00625    2.32450
 30 O     0.00000   -0.01754   -2.99864
 31 Mo   -0.00000    0.25914   -0.09297
 32 Mo    0.00000   -0.01435    0.02259
 33 O     2.61362   -0.03246   -0.26537
 34 O    -2.61362   -0.03246   -0.26537
 35 O    -0.00000    0.03298    2.21829
 36 O     0.00000   -0.03016    0.04788
 37 Mo   -0.00000    0.17752   -0.07270
 38 Mo    0.00000    0.00650   -0.02570
 39 O     0.00094   -0.00873    0.01159
 40 O    -0.00094   -0.00873    0.01159
 41 O     0.00000   -0.04680   -0.00417
 42 O     0.00000   -0.01258    0.01616
 43 Mo    0.00000   -0.02465    0.09869
 44 Mo    0.00000   -0.05189   -0.02827
 45 O    -0.16437   -0.20642    0.09520
 46 O     0.16437   -0.20642    0.09520
 47 O     0.00000   -0.00259   -0.01411
 48 O     0.00000   -0.00190    0.76721
 49 Mo   -0.00000    0.01650   -3.09037
 50 Mo   -0.00000    0.00417    2.34080
 51 O     2.47104    0.00021   -0.42688
 52 O    -2.47104    0.00021   -0.42688
 53 O    -0.00000    0.01826    2.33748
 54 O    -0.00000    0.00627   -2.99493
 55 Mo    0.00000   -0.02924    0.13004
 56 Mo    0.00000   -0.01449   -0.04297
 57 O     2.60212    0.02489   -0.27631
 58 O    -2.60212    0.02489   -0.27631
 59 O     0.00000   -0.07543    2.42808
 60 O    -0.00000    0.01639    0.04022
 61 Mo   -0.00000    0.01089   -0.03634
 62 Mo    0.00000    0.00197   -0.02365
 63 O    -0.00164    0.00216    0.00232
 64 O     0.00164    0.00216    0.00232
 65 O    -0.00000    0.05281   -0.08169
 66 O    -0.00000    0.01655    0.02239
 67 Mo   -0.00000    0.01096    0.02454
 68 Mo   -0.00000    0.09423    0.12109
 69 O    -0.02871   -0.01634    0.04010
 70 O     0.02871   -0.01634    0.04010
 71 O     0.00000   -0.01813   -0.01982
 72 N     0.00000   -1.73151   -0.78541
 73 N    -0.00000    1.78419    0.80157
 74 O    -0.00000    0.03046    0.13656

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.550795   27.727695    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.545462   28.206551    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.099293   24.644824    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:18:52  -3.03   +inf  -637.613575    33     1      
iter:   2  16:22:08  -2.63  -2.55  -639.672075    36     1      
iter:   3  16:25:26  -3.05  -1.91  -637.548602    4      1      
iter:   4  16:28:43  -3.40  -2.59  -637.454039    3      1      
iter:   5  16:32:03  -3.99  -3.32  -637.449932    3      1      
iter:   6  16:35:21  -4.02  -3.47  -637.446108    3      1      
iter:   7  16:38:41  -4.18  -3.66  -637.443588    3      1      
iter:   8  16:42:01  -4.32  -3.62  -637.448830    3      1      
iter:   9  16:45:22  -4.66  -3.32  -637.440689    3      1      
iter:  10  16:48:42  -4.46  -3.68  -637.439637    3      1      
iter:  11  16:51:58  -4.90  -3.92  -637.439624    3      1      
iter:  12  16:55:21  -5.57  -4.08  -637.439382    3      1      
iter:  13  16:58:43  -5.72  -4.07  -637.439200    3      1      
iter:  14  17:02:02  -5.86  -4.17  -637.439899    3      1      
iter:  15  17:05:21  -6.08  -4.00  -637.439019    2      1      
iter:  16  17:08:43  -6.27  -4.14  -637.439132    3      1      
iter:  17  17:11:50  -6.17  -4.46  -637.439206    3      1      
iter:  18  17:14:38  -6.47  -4.68  -637.439172    3      1      
iter:  19  17:17:16  -7.04  -4.80  -637.439181    2      1      
iter:  20  17:19:34  -7.43  -4.87  -637.439108    2      1      

Converged after 20 iterations.

Dipole moment: (-59.239850, -42.719480, -0.347801) |e|*Ang

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

Kinetic:       +213.047159
Potential:     -425.045250
External:        +0.000000
XC:            -437.688702
Entropy (-ST):   -1.244776
Local:          +12.870073
--------------------------
Free energy:   -638.061496
Extrapolated:  -637.439108

Fermi level: -5.19214

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06317    0.04798
  0   319     -5.00963    0.03085
  0   320     -5.00256    0.02902
  0   321     -4.98111    0.02402

  1   318     -5.30903    0.33908
  1   319     -5.28856    0.32176
  1   320     -5.26903    0.30368
  1   321     -5.20911    0.24104



Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.78376
  1 Mo    0.00000   -0.02414   -3.07058
  2 Mo    0.00000   -0.00340    2.35165
  3 O     2.47287    0.00106   -0.42282
  4 O    -2.47287    0.00106   -0.42282
  5 O     0.00000   -0.01749    2.34308
  6 O    -0.00000    0.00139   -3.01981
  7 Mo    0.00000   -0.18150   -0.17263
  8 Mo   -0.00000    0.05494   -0.15953
  9 O     2.62255    0.01825   -0.24607
 10 O    -2.62255    0.01825   -0.24607
 11 O     0.00000   -0.03297    2.20315
 12 O     0.00000    0.00639    0.02514
 13 Mo    0.00000   -0.15547   -0.02964
 14 Mo    0.00000   -0.00243   -0.02103
 15 O    -0.00278    0.01183    0.01501
 16 O     0.00278    0.01183    0.01501
 17 O     0.00000   -0.10065    0.58883
 18 O    -0.00000    0.00220   -0.03003
 19 Mo   -0.00000    0.02917    0.04314
 20 Mo   -0.00000    0.09978   -1.53268
 21 O    -0.11499    0.15351    0.24030
 22 O     0.11499    0.15351    0.24030
 23 O    -0.00000    0.02419   -0.08051
 24 O     0.00000   -0.00312    0.77487
 25 Mo    0.00000   -0.00107   -3.10584
 26 Mo    0.00000   -0.00199    2.36158
 27 O     2.47675   -0.00049   -0.42394
 28 O    -2.47675   -0.00049   -0.42394
 29 O    -0.00000    0.00625    2.32447
 30 O     0.00000   -0.01761   -2.99832
 31 Mo   -0.00000    0.25911   -0.09235
 32 Mo    0.00000   -0.01436    0.02291
 33 O     2.61372   -0.03249   -0.26518
 34 O    -2.61372   -0.03249   -0.26518
 35 O    -0.00000    0.03294    2.21876
 36 O     0.00000   -0.03019    0.04812
 37 Mo   -0.00000    0.17684   -0.07216
 38 Mo    0.00000    0.00668   -0.02418
 39 O     0.00092   -0.00855    0.01197
 40 O    -0.00092   -0.00855    0.01197
 41 O     0.00000   -0.04622   -0.00095
 42 O     0.00000   -0.01275    0.01626
 43 Mo    0.00000   -0.02508    0.09361
 44 Mo    0.00000   -0.04998    0.04688
 45 O    -0.16675   -0.20460    0.09219
 46 O     0.16675   -0.20460    0.09219
 47 O     0.00000   -0.00288   -0.02078
 48 O     0.00000   -0.00191    0.76846
 49 Mo   -0.00000    0.01651   -3.08909
 50 Mo   -0.00000    0.00417    2.34364
 51 O     2.47142    0.00019   -0.42552
 52 O    -2.47142    0.00019   -0.42552
 53 O    -0.00000    0.01825    2.33748
 54 O    -0.00000    0.00630   -2.99460
 55 Mo    0.00000   -0.02928    0.13066
 56 Mo    0.00000   -0.01449   -0.04253
 57 O     2.60221    0.02490   -0.27612
 58 O    -2.60221    0.02490   -0.27612
 59 O     0.00000   -0.07541    2.42843
 60 O    -0.00000    0.01631    0.04067
 61 Mo   -0.00000    0.01112   -0.03526
 62 Mo    0.00000    0.00180   -0.02234
 63 O    -0.00182    0.00223    0.00260
 64 O     0.00182    0.00223    0.00260
 65 O    -0.00000    0.05335   -0.07953
 66 O    -0.00000    0.01657    0.02277
 67 Mo   -0.00000    0.01109    0.02046
 68 Mo   -0.00000    0.09214    0.11405
 69 O    -0.02873   -0.01657    0.03352
 70 O     0.02873   -0.01657    0.03352
 71 O     0.00000   -0.01705   -0.02540
 72 N     0.00000   -0.12088    0.01428
 73 N    -0.00000    0.20948    0.02297
 74 O    -0.00000    0.01435    0.04421

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.590088   27.720210    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.574287   28.209165    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.101131   24.644323    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:26:49  -2.26   +inf  -637.486311    4      1      
iter:   2  17:30:10  -2.95  -2.84  -637.829785    4      1      
iter:   3  17:33:31  -3.37  -2.32  -637.468024    3      1      
iter:   4  17:36:52  -3.85  -2.77  -637.445594    3      1      
iter:   5  17:40:14  -3.78  -3.43  -637.441323    3      1      
iter:   6  17:43:35  -3.96  -3.40  -637.438083    3      1      
iter:   7  17:46:56  -4.55  -3.67  -637.437623    3      1      
iter:   8  17:50:16  -4.66  -3.92  -637.436231    3      1      
iter:   9  17:53:36  -4.96  -3.97  -637.437584    3      1      
iter:  10  17:56:55  -5.36  -3.79  -637.435851    3      1      
iter:  11  18:00:15  -5.34  -3.97  -637.436340    3      1      
iter:  12  18:03:35  -5.61  -4.01  -637.435847    2      1      
iter:  13  18:06:53  -5.95  -3.92  -637.436183    3      1      
iter:  14  18:10:15  -6.21  -4.30  -637.436043    2      1      
iter:  15  18:13:26  -6.15  -4.47  -637.436405    2      1      
iter:  16  18:16:33  -6.58  -4.38  -637.435968    2      1      
iter:  17  18:19:13  -6.90  -4.51  -637.436014    2      1      
iter:  18  18:21:39  -6.79  -4.69  -637.436127    2      1      
iter:  19  18:23:41  -7.44  -4.82  -637.436045    2      1      

Converged after 19 iterations.

Dipole moment: (-59.239950, -42.720512, -0.354513) |e|*Ang

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

Kinetic:       +213.812299
Potential:     -425.631942
External:        +0.000000
XC:            -437.862285
Entropy (-ST):   -1.244804
Local:          +12.868285
--------------------------
Free energy:   -638.058447
Extrapolated:  -637.436045

Fermi level: -5.19810

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06920    0.04800
  0   319     -5.01561    0.03086
  0   320     -5.00844    0.02900
  0   321     -4.98708    0.02402

  1   318     -5.31500    0.33909
  1   319     -5.29459    0.32182
  1   320     -5.27491    0.30360
  1   321     -5.21510    0.24107



Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.78186
  1 Mo    0.00000   -0.02414   -3.07221
  2 Mo    0.00000   -0.00340    2.34803
  3 O     2.47307    0.00105   -0.42451
  4 O    -2.47307    0.00105   -0.42451
  5 O     0.00000   -0.01753    2.34345
  6 O    -0.00000    0.00137   -3.01971
  7 Mo    0.00000   -0.18151   -0.17260
  8 Mo   -0.00000    0.05494   -0.15940
  9 O     2.62268    0.01823   -0.24590
 10 O    -2.62268    0.01823   -0.24590
 11 O     0.00000   -0.03298    2.20321
 12 O     0.00000    0.00630    0.02511
 13 Mo    0.00000   -0.15539   -0.03038
 14 Mo    0.00000   -0.00238   -0.02205
 15 O    -0.00280    0.01190    0.01485
 16 O     0.00280    0.01190    0.01485
 17 O     0.00000   -0.09988    0.58643
 18 O    -0.00000    0.00228   -0.03125
 19 Mo   -0.00000    0.02885    0.05095
 20 Mo   -0.00000    0.09905   -1.52147
 21 O    -0.11555    0.15326    0.24691
 22 O     0.11555    0.15326    0.24691
 23 O    -0.00000    0.02476   -0.07424
 24 O     0.00000   -0.00311    0.77299
 25 Mo    0.00000   -0.00106   -3.10747
 26 Mo    0.00000   -0.00198    2.35788
 27 O     2.47694   -0.00048   -0.42563
 28 O    -2.47694   -0.00048   -0.42563
 29 O    -0.00000    0.00626    2.32482
 30 O     0.00000   -0.01764   -2.99829
 31 Mo   -0.00000    0.25911   -0.09231
 32 Mo    0.00000   -0.01435    0.02318
 33 O     2.61382   -0.03246   -0.26503
 34 O    -2.61382   -0.03246   -0.26503
 35 O    -0.00000    0.03295    2.21871
 36 O     0.00000   -0.03016    0.04816
 37 Mo   -0.00000    0.17694   -0.07277
 38 Mo    0.00000    0.00662   -0.02499
 39 O     0.00085   -0.00862    0.01180
 40 O    -0.00085   -0.00862    0.01180
 41 O     0.00000   -0.04566   -0.00272
 42 O     0.00000   -0.01271    0.01555
 43 Mo    0.00000   -0.02411    0.10140
 44 Mo    0.00000   -0.04652    0.03342
 45 O    -0.16699   -0.20439    0.09920
 46 O     0.16699   -0.20439    0.09920
 47 O     0.00000   -0.00240   -0.01274
 48 O     0.00000   -0.00192    0.76658
 49 Mo   -0.00000    0.01650   -3.09074
 50 Mo   -0.00000    0.00417    2.33996
 51 O     2.47161    0.00020   -0.42721
 52 O    -2.47161    0.00020   -0.42721
 53 O    -0.00000    0.01827    2.33787
 54 O    -0.00000    0.00634   -2.99457
 55 Mo    0.00000   -0.02927    0.13074
 56 Mo    0.00000   -0.01450   -0.04239
 57 O     2.60231    0.02490   -0.27597
 58 O    -2.60231    0.02490   -0.27597
 59 O     0.00000   -0.07541    2.42857
 60 O    -0.00000    0.01645    0.04057
 61 Mo   -0.00000    0.01049   -0.03553
 62 Mo    0.00000    0.00182   -0.02336
 63 O    -0.00208    0.00224    0.00230
 64 O     0.00208    0.00224    0.00230
 65 O    -0.00000    0.05313   -0.08194
 66 O    -0.00000    0.01682    0.02172
 67 Mo   -0.00000    0.01031    0.02902
 68 Mo   -0.00000    0.09121    0.12426
 69 O    -0.02799   -0.01526    0.03913
 70 O     0.02799   -0.01526    0.03913
 71 O     0.00000   -0.01862   -0.01852
 72 N     0.00000   -0.81343   -0.32353
 73 N    -0.00000    0.82055    0.34118
 74 O    -0.00000    0.00323    0.06630

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.629309   27.712353    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.604062   28.211547    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.103343   24.644062    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:30:59  -2.27   +inf  -637.457052    4      1      
iter:   2  18:34:13  -3.09  -2.99  -637.517763    4      1      
iter:   3  18:37:26  -3.51  -2.66  -637.463367    3      1      
iter:   4  18:40:41  -3.98  -2.76  -637.437179    3      1      
iter:   5  18:43:55  -3.74  -3.45  -637.434591    3      1      
iter:   6  18:47:09  -4.06  -3.36  -637.430378    3      1      
iter:   7  18:50:25  -4.61  -3.79  -637.430581    3      1      
iter:   8  18:53:39  -4.70  -3.81  -637.429158    3      1      
iter:   9  18:57:01  -4.99  -4.02  -637.429655    3      1      
iter:  10  19:00:23  -5.43  -3.99  -637.429414    3      1      
iter:  11  19:03:41  -5.49  -3.85  -637.428795    3      1      
iter:  12  19:06:58  -5.89  -4.00  -637.429310    3      1      
iter:  13  19:10:14  -6.13  -4.24  -637.429100    2      1      
iter:  14  19:13:21  -6.24  -4.44  -637.429148    2      1      
iter:  15  19:16:29  -6.13  -4.59  -637.429163    2      1      
iter:  16  19:19:37  -6.52  -4.66  -637.428999    2      1      
iter:  17  19:22:30  -7.11  -4.58  -637.429136    2      1      
iter:  18  19:25:10  -7.57  -4.87  -637.428998    2      1      

Converged after 18 iterations.

Dipole moment: (-59.239940, -42.721629, -0.354312) |e|*Ang

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

Kinetic:       +214.511929
Potential:     -426.190119
External:        +0.000000
XC:            -437.998549
Entropy (-ST):   -1.244879
Local:          +12.870181
--------------------------
Free energy:   -638.051437
Extrapolated:  -637.428998

Fermi level: -5.19776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06899    0.04805
  0   319     -5.01526    0.03085
  0   320     -5.00811    0.02900
  0   321     -4.98679    0.02404

  1   318     -5.31456    0.33902
  1   319     -5.29420    0.32178
  1   320     -5.27450    0.30354
  1   321     -5.21488    0.24121



Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.78196
  1 Mo    0.00000   -0.02411   -3.07177
  2 Mo    0.00000   -0.00339    2.34901
  3 O     2.47342    0.00105   -0.42411
  4 O    -2.47342    0.00105   -0.42411
  5 O     0.00000   -0.01752    2.34376
  6 O    -0.00000    0.00137   -3.01903
  7 Mo    0.00000   -0.18154   -0.17217
  8 Mo   -0.00000    0.05493   -0.15901
  9 O     2.62241    0.01825   -0.24592
 10 O    -2.62241    0.01825   -0.24592
 11 O     0.00000   -0.03298    2.20300
 12 O     0.00000    0.00639    0.02491
 13 Mo    0.00000   -0.15544   -0.03071
 14 Mo    0.00000   -0.00245   -0.02260
 15 O    -0.00302    0.01190    0.01458
 16 O     0.00302    0.01190    0.01458
 17 O     0.00000   -0.09954    0.58642
 18 O    -0.00000    0.00221   -0.03167
 19 Mo   -0.00000    0.02873    0.05011
 20 Mo   -0.00000    0.09885   -1.52259
 21 O    -0.11553    0.15332    0.24632
 22 O     0.11553    0.15332    0.24632
 23 O    -0.00000    0.02459   -0.07462
 24 O     0.00000   -0.00312    0.77308
 25 Mo    0.00000   -0.00105   -3.10703
 26 Mo    0.00000   -0.00199    2.35891
 27 O     2.47729   -0.00048   -0.42524
 28 O    -2.47729   -0.00048   -0.42524
 29 O    -0.00000    0.00626    2.32511
 30 O     0.00000   -0.01766   -2.99756
 31 Mo   -0.00000    0.25916   -0.09186
 32 Mo    0.00000   -0.01433    0.02350
 33 O     2.61355   -0.03247   -0.26502
 34 O    -2.61355   -0.03247   -0.26502
 35 O    -0.00000    0.03294    2.21844
 36 O     0.00000   -0.03020    0.04795
 37 Mo   -0.00000    0.17662   -0.07330
 38 Mo    0.00000    0.00661   -0.02538
 39 O     0.00061   -0.00864    0.01152
 40 O    -0.00061   -0.00864    0.01152
 41 O     0.00000   -0.04500   -0.00330
 42 O     0.00000   -0.01262    0.01553
 43 Mo    0.00000   -0.02401    0.10105
 44 Mo    0.00000   -0.04343    0.02106
 45 O    -0.16773   -0.20406    0.09973
 46 O     0.16773   -0.20406    0.09973
 47 O     0.00000   -0.00284   -0.01332
 48 O     0.00000   -0.00191    0.76669
 49 Mo   -0.00000    0.01647   -3.09030
 50 Mo   -0.00000    0.00416    2.34098
 51 O     2.47196    0.00019   -0.42681
 52 O    -2.47196    0.00019   -0.42681
 53 O    -0.00000    0.01826    2.33819
 54 O    -0.00000    0.00636   -2.99386
 55 Mo    0.00000   -0.02929    0.13117
 56 Mo    0.00000   -0.01452   -0.04198
 57 O     2.60205    0.02490   -0.27599
 58 O    -2.60205    0.02490   -0.27599
 59 O     0.00000   -0.07541    2.42832
 60 O    -0.00000    0.01653    0.04027
 61 Mo   -0.00000    0.01028   -0.03566
 62 Mo    0.00000    0.00191   -0.02367
 63 O    -0.00221    0.00228    0.00199
 64 O     0.00221    0.00228    0.00199
 65 O    -0.00000    0.05346   -0.08230
 66 O    -0.00000    0.01678    0.02174
 67 Mo   -0.00000    0.01056    0.02810
 68 Mo   -0.00000    0.08944    0.12282
 69 O    -0.02657   -0.01424    0.03698
 70 O     0.02657   -0.01424    0.03698
 71 O     0.00000   -0.01860   -0.01884
 72 N     0.00000   -1.33276   -0.60889
 73 N    -0.00000    1.29780    0.58631
 74 O     0.00000   -0.00888    0.07740

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.668537   27.704531    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.634327   28.213726    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.105612   24.643854    ( 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  19:33:39  -2.26   +inf  -637.457286    4      1      
iter:   2  19:36:52  -3.06  -2.88  -637.475950    4      1      
iter:   3  19:40:05  -3.53  -2.79  -637.449663    3      1      
iter:   4  19:43:16  -3.99  -2.82  -637.430952    3      1      
iter:   5  19:46:35  -3.72  -3.33  -637.426653    3      1      
iter:   6  19:49:53  -4.15  -3.38  -637.422462    3      1      
iter:   7  19:53:15  -4.58  -3.85  -637.422156    3      1      
iter:   8  19:56:38  -4.64  -3.93  -637.421678    3      1      
iter:   9  20:00:01  -5.14  -3.88  -637.421057    3      1      
iter:  10  20:03:25  -5.36  -3.89  -637.421453    3      1      
iter:  11  20:06:48  -5.39  -4.20  -637.420772    3      1      
iter:  12  20:10:11  -5.79  -3.96  -637.421910    3      1      
iter:  13  20:13:33  -6.24  -4.02  -637.421337    2      1      
iter:  14  20:16:46  -6.30  -4.50  -637.421317    2      1      
iter:  15  20:19:58  -6.30  -4.61  -637.421266    2      1      
iter:  16  20:22:56  -6.66  -4.46  -637.421278    2      1      
iter:  17  20:25:41  -7.05  -4.67  -637.421369    2      1      
iter:  18  20:27:59  -7.31  -4.87  -637.421137    2      1      
iter:  19  20:30:25  -7.41  -4.58  -637.421321    2      1      

Converged after 19 iterations.

Dipole moment: (-59.239924, -42.722704, -0.353079) |e|*Ang

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

Kinetic:       +215.133709
Potential:     -426.686655
External:        +0.000000
XC:            -438.118010
Entropy (-ST):   -1.244696
Local:          +12.871982
--------------------------
Free energy:   -638.043669
Extrapolated:  -637.421321

Fermi level: -5.19692

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06777    0.04791
  0   319     -5.01436    0.03084
  0   320     -5.00743    0.02904
  0   321     -4.98604    0.02405

  1   318     -5.31387    0.33913
  1   319     -5.29325    0.32168
  1   320     -5.27394    0.30380
  1   321     -5.21371    0.24083



Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.78239
  1 Mo    0.00000   -0.02410   -3.07238
  2 Mo    0.00000   -0.00341    2.34806
  3 O     2.47241    0.00105   -0.42449
  4 O    -2.47241    0.00105   -0.42449
  5 O     0.00000   -0.01752    2.34285
  6 O    -0.00000    0.00138   -3.02046
  7 Mo    0.00000   -0.18157   -0.17306
  8 Mo   -0.00000    0.05490   -0.16007
  9 O     2.62256    0.01826   -0.24647
 10 O    -2.62256    0.01826   -0.24647
 11 O     0.00000   -0.03294    2.20301
 12 O     0.00000    0.00642    0.02486
 13 Mo    0.00000   -0.15559   -0.03040
 14 Mo    0.00000   -0.00248   -0.02211
 15 O    -0.00278    0.01193    0.01472
 16 O     0.00278    0.01193    0.01472
 17 O     0.00000   -0.09917    0.58684
 18 O    -0.00000    0.00221   -0.03133
 19 Mo   -0.00000    0.02863    0.04876
 20 Mo   -0.00000    0.09839   -1.52326
 21 O    -0.11522    0.15333    0.24598
 22 O     0.11522    0.15333    0.24598
 23 O    -0.00000    0.02439   -0.07437
 24 O     0.00000   -0.00312    0.77351
 25 Mo    0.00000   -0.00107   -3.10762
 26 Mo    0.00000   -0.00199    2.35796
 27 O     2.47631   -0.00050   -0.42561
 28 O    -2.47631   -0.00050   -0.42561
 29 O    -0.00000    0.00626    2.32426
 30 O     0.00000   -0.01757   -2.99900
 31 Mo   -0.00000    0.25917   -0.09279
 32 Mo    0.00000   -0.01430    0.02250
 33 O     2.61369   -0.03247   -0.26559
 34 O    -2.61369   -0.03247   -0.26559
 35 O    -0.00000    0.03298    2.21854
 36 O     0.00000   -0.03016    0.04796
 37 Mo   -0.00000    0.17635   -0.07324
 38 Mo    0.00000    0.00666   -0.02540
 39 O     0.00084   -0.00862    0.01180
 40 O    -0.00084   -0.00862    0.01180
 41 O     0.00000   -0.04433   -0.00344
 42 O     0.00000   -0.01256    0.01589
 43 Mo    0.00000   -0.02393    0.09975
 44 Mo    0.00000   -0.04007    0.00990
 45 O    -0.16838   -0.20376    0.10032
 46 O     0.16838   -0.20376    0.10032
 47 O     0.00000   -0.00313   -0.01350
 48 O     0.00000   -0.00191    0.76714
 49 Mo   -0.00000    0.01648   -3.09089
 50 Mo   -0.00000    0.00418    2.34004
 51 O     2.47097    0.00021   -0.42719
 52 O    -2.47097    0.00021   -0.42719
 53 O    -0.00000    0.01826    2.33725
 54 O    -0.00000    0.00627   -2.99528
 55 Mo    0.00000   -0.02926    0.13029
 56 Mo    0.00000   -0.01452   -0.04294
 57 O     2.60221    0.02490   -0.27654
 58 O    -2.60221    0.02490   -0.27654
 59 O     0.00000   -0.07543    2.42836
 60 O    -0.00000    0.01663    0.04021
 61 Mo   -0.00000    0.01010   -0.03520
 62 Mo    0.00000    0.00184   -0.02351
 63 O    -0.00182    0.00223    0.00231
 64 O     0.00182    0.00223    0.00231
 65 O    -0.00000    0.05375   -0.08221
 66 O    -0.00000    0.01681    0.02198
 67 Mo   -0.00000    0.01088    0.02636
 68 Mo   -0.00000    0.08790    0.12181
 69 O    -0.02502   -0.01320    0.03497
 70 O     0.02502   -0.01320    0.03497
 71 O     0.00000   -0.01834   -0.01858
 72 N     0.00000   -1.81134   -0.79165
 73 N    -0.00000    1.76769    0.90439
 74 O     0.00000   -0.02106    0.08602

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.708088   27.698560    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.666385   28.216984    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.108092   24.644294    ( 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  20:37:42  -2.23   +inf  -637.445992    4      1      
iter:   2  20:41:02  -2.93  -2.87  -637.944002    3      1      
iter:   3  20:44:23  -3.36  -2.26  -637.420330    3      1      
iter:   4  20:47:44  -3.84  -3.16  -637.421898    3      1      
iter:   5  20:51:03  -3.71  -3.40  -637.417025    3      1      
iter:   6  20:54:22  -4.07  -3.46  -637.415632    3      1      
iter:   7  20:57:41  -4.63  -3.73  -637.415608    2      1      
iter:   8  21:01:00  -4.70  -3.93  -637.414233    3      1      
iter:   9  21:04:15  -5.22  -3.79  -637.416923    3      1      
iter:  10  21:07:35  -5.25  -3.64  -637.414471    3      1      
iter:  11  21:10:57  -5.37  -4.01  -637.414643    3      1      
iter:  12  21:14:18  -5.76  -4.05  -637.414410    2      1      
iter:  13  21:17:36  -5.94  -4.21  -637.414643    3      1      
iter:  14  21:20:52  -6.00  -4.32  -637.414709    2      1      
iter:  15  21:24:11  -6.31  -4.44  -637.414151    2      1      
iter:  16  21:27:26  -6.50  -4.25  -637.414760    2      1      
iter:  17  21:29:38  -6.75  -4.44  -637.414436    2      1      
iter:  18  21:31:42  -7.10  -4.67  -637.414594    2      1      
iter:  19  21:33:44  -7.25  -4.58  -637.414475    2      1      
iter:  20  21:35:48  -7.49  -4.93  -637.414484    2      1      

Converged after 20 iterations.

Dipole moment: (-59.239885, -42.723729, -0.353755) |e|*Ang

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

Kinetic:       +215.521224
Potential:     -426.995745
External:        +0.000000
XC:            -438.191948
Entropy (-ST):   -1.244757
Local:          +12.874363
--------------------------
Free energy:   -638.036862
Extrapolated:  -637.414484

Fermi level: -5.19736

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06839    0.04798
  0   319     -5.01480    0.03084
  0   320     -5.00780    0.02902
  0   321     -4.98649    0.02406

  1   318     -5.31426    0.33910
  1   319     -5.29379    0.32177
  1   320     -5.27426    0.30369
  1   321     -5.21428    0.24098



Forces in eV/Ang:
  0 O    -0.00000    0.00702    0.78250
  1 Mo    0.00000   -0.02408   -3.07192
  2 Mo    0.00000   -0.00342    2.34934
  3 O     2.47273    0.00106   -0.42403
  4 O    -2.47273    0.00106   -0.42403
  5 O     0.00000   -0.01753    2.34315
  6 O    -0.00000    0.00136   -3.02016
  7 Mo    0.00000   -0.18152   -0.17297
  8 Mo   -0.00000    0.05489   -0.15976
  9 O     2.62265    0.01826   -0.24608
 10 O    -2.62265    0.01826   -0.24608
 11 O     0.00000   -0.03296    2.20323
 12 O     0.00000    0.00646    0.02509
 13 Mo    0.00000   -0.15567   -0.03041
 14 Mo    0.00000   -0.00249   -0.02204
 15 O    -0.00280    0.01195    0.01482
 16 O     0.00280    0.01195    0.01482
 17 O     0.00000   -0.09879    0.58734
 18 O    -0.00000    0.00215   -0.03131
 19 Mo   -0.00000    0.02884    0.04835
 20 Mo   -0.00000    0.09805   -1.52425
 21 O    -0.11510    0.15321    0.24503
 22 O     0.11510    0.15321    0.24503
 23 O    -0.00000    0.02393   -0.07589
 24 O     0.00000   -0.00313    0.77360
 25 Mo    0.00000   -0.00109   -3.10713
 26 Mo    0.00000   -0.00199    2.35931
 27 O     2.47664   -0.00052   -0.42516
 28 O    -2.47664   -0.00052   -0.42516
 29 O    -0.00000    0.00626    2.32461
 30 O     0.00000   -0.01758   -2.99861
 31 Mo   -0.00000    0.25910   -0.09267
 32 Mo    0.00000   -0.01427    0.02288
 33 O     2.61377   -0.03247   -0.26520
 34 O    -2.61377   -0.03247   -0.26520
 35 O    -0.00000    0.03296    2.21850
 36 O     0.00000   -0.03014    0.04822
 37 Mo   -0.00000    0.17611   -0.07344
 38 Mo    0.00000    0.00662   -0.02503
 39 O     0.00080   -0.00866    0.01186
 40 O    -0.00080   -0.00866    0.01186
 41 O     0.00000   -0.04358   -0.00347
 42 O     0.00000   -0.01248    0.01575
 43 Mo    0.00000   -0.02425    0.09929
 44 Mo    0.00000   -0.03714    0.03145
 45 O    -0.16954   -0.20292    0.10081
 46 O     0.16954   -0.20292    0.10081
 47 O     0.00000   -0.00293   -0.01542
 48 O     0.00000   -0.00189    0.76724
 49 Mo   -0.00000    0.01647   -3.09041
 50 Mo   -0.00000    0.00419    2.34136
 51 O     2.47131    0.00022   -0.42672
 52 O    -2.47131    0.00022   -0.42672
 53 O    -0.00000    0.01828    2.33756
 54 O    -0.00000    0.00630   -2.99491
 55 Mo    0.00000   -0.02925    0.13024
 56 Mo    0.00000   -0.01454   -0.04264
 57 O     2.60230    0.02491   -0.27614
 58 O    -2.60230    0.02491   -0.27614
 59 O     0.00000   -0.07542    2.42841
 60 O    -0.00000    0.01668    0.04046
 61 Mo   -0.00000    0.00980   -0.03485
 62 Mo    0.00000    0.00192   -0.02311
 63 O    -0.00178    0.00229    0.00234
 64 O     0.00178    0.00229    0.00234
 65 O    -0.00000    0.05410   -0.08202
 66 O    -0.00000    0.01680    0.02215
 67 Mo   -0.00000    0.01102    0.02579
 68 Mo   -0.00000    0.08607    0.11949
 69 O    -0.02362   -0.01244    0.03217
 70 O     0.02362   -0.01244    0.03217
 71 O     0.00000   -0.01830   -0.02022
 72 N     0.00000   -2.03355   -1.05321
 73 N    -0.00000    2.05737    1.02905
 74 O     0.00000   -0.03395    0.05580

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.747391   27.691124    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.698162   28.220216    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.110570   24.643087    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:43:07  -2.23   +inf  -637.430762    4      1      
iter:   2  21:46:26  -3.04  -3.02  -637.590489    4      1      
iter:   3  21:49:46  -3.50  -2.49  -637.420069    3      1      
iter:   4  21:53:08  -3.95  -2.98  -637.416250    3      1      
iter:   5  21:56:29  -3.68  -3.46  -637.413514    3      1      
iter:   6  21:59:47  -4.13  -3.42  -637.410568    2      1      
iter:   7  22:03:06  -4.66  -3.81  -637.411075    3      1      
iter:   8  22:06:24  -4.72  -3.86  -637.409553    3      1      
iter:   9  22:09:50  -5.06  -3.97  -637.410357    2      1      
iter:  10  22:13:14  -5.47  -3.98  -637.409762    3      1      
iter:  11  22:16:37  -5.53  -4.29  -637.409335    2      1      
iter:  12  22:20:00  -5.77  -3.89  -637.410053    3      1      
iter:  13  22:23:23  -6.40  -4.18  -637.409853    2      1      
iter:  14  22:26:45  -6.38  -4.47  -637.409750    2      1      
iter:  15  22:30:01  -6.37  -4.69  -637.409778    2      1      
iter:  16  22:33:00  -6.75  -4.89  -637.409710    2      1      
iter:  17  22:35:43  -7.09  -4.76  -637.409777    2      1      
iter:  18  22:38:11  -7.64  -5.00  -637.409751    2      1      

Converged after 18 iterations.

Dipole moment: (-59.239901, -42.724775, -0.352078) |e|*Ang

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

Kinetic:       +215.923726
Potential:     -427.315320
External:        +0.000000
XC:            -438.267755
Entropy (-ST):   -1.244734
Local:          +12.871966
--------------------------
Free energy:   -638.032118
Extrapolated:  -637.409751

Fermi level: -5.19585

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06680    0.04795
  0   319     -5.01329    0.03084
  0   320     -5.00629    0.02903
  0   321     -4.98497    0.02405

  1   318     -5.31276    0.33911
  1   319     -5.29227    0.32176
  1   320     -5.27276    0.30370
  1   321     -5.21275    0.24096



Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.78253
  1 Mo    0.00000   -0.02407   -3.07193
  2 Mo    0.00000   -0.00339    2.34880
  3 O     2.47279    0.00106   -0.42420
  4 O    -2.47279    0.00106   -0.42420
  5 O     0.00000   -0.01752    2.34310
  6 O    -0.00000    0.00138   -3.02007
  7 Mo    0.00000   -0.18150   -0.17300
  8 Mo   -0.00000    0.05489   -0.15986
  9 O     2.62264    0.01826   -0.24618
 10 O    -2.62264    0.01826   -0.24618
 11 O     0.00000   -0.03294    2.20314
 12 O     0.00000    0.00647    0.02498
 13 Mo    0.00000   -0.15577   -0.03003
 14 Mo    0.00000   -0.00246   -0.02185
 15 O    -0.00271    0.01192    0.01486
 16 O     0.00271    0.01192    0.01486
 17 O     0.00000   -0.09823    0.58728
 18 O    -0.00000    0.00230   -0.03095
 19 Mo   -0.00000    0.02870    0.04825
 20 Mo   -0.00000    0.09709   -1.52269
 21 O    -0.11543    0.15314    0.24554
 22 O     0.11543    0.15314    0.24554
 23 O    -0.00000    0.02403   -0.07442
 24 O     0.00000   -0.00310    0.77367
 25 Mo    0.00000   -0.00106   -3.10716
 26 Mo    0.00000   -0.00200    2.35869
 27 O     2.47666   -0.00048   -0.42533
 28 O    -2.47666   -0.00048   -0.42533
 29 O    -0.00000    0.00627    2.32446
 30 O     0.00000   -0.01759   -2.99860
 31 Mo   -0.00000    0.25912   -0.09266
 32 Mo    0.00000   -0.01426    0.02277
 33 O     2.61375   -0.03245   -0.26530
 34 O    -2.61375   -0.03245   -0.26530
 35 O    -0.00000    0.03298    2.21863
 36 O     0.00000   -0.03013    0.04801
 37 Mo   -0.00000    0.17625   -0.07327
 38 Mo    0.00000    0.00666   -0.02482
 39 O     0.00081   -0.00863    0.01188
 40 O    -0.00081   -0.00863    0.01188
 41 O     0.00000   -0.04290   -0.00553
 42 O     0.00000   -0.01260    0.01581
 43 Mo    0.00000   -0.02407    0.09935
 44 Mo    0.00000   -0.03278   -0.02452
 45 O    -0.16961   -0.20342    0.10250
 46 O     0.16961   -0.20342    0.10250
 47 O     0.00000   -0.00352   -0.01337
 48 O     0.00000   -0.00193    0.76729
 49 Mo   -0.00000    0.01644   -3.09047
 50 Mo   -0.00000    0.00416    2.34078
 51 O     2.47133    0.00018   -0.42690
 52 O    -2.47133    0.00018   -0.42690
 53 O    -0.00000    0.01825    2.33749
 54 O    -0.00000    0.00628   -2.99488
 55 Mo    0.00000   -0.02927    0.13032
 56 Mo    0.00000   -0.01454   -0.04269
 57 O     2.60227    0.02490   -0.27625
 58 O    -2.60227    0.02490   -0.27625
 59 O     0.00000   -0.07545    2.42852
 60 O    -0.00000    0.01681    0.04025
 61 Mo   -0.00000    0.00912   -0.03429
 62 Mo    0.00000    0.00182   -0.02309
 63 O    -0.00190    0.00231    0.00231
 64 O     0.00190    0.00231    0.00231
 65 O    -0.00000    0.05430   -0.08222
 66 O    -0.00000    0.01692    0.02207
 67 Mo   -0.00000    0.01170    0.02566
 68 Mo   -0.00000    0.08453    0.12013
 69 O    -0.02175   -0.01050    0.03136
 70 O     0.02175   -0.01050    0.03136
 71 O     0.00000   -0.01847   -0.01840
 72 N     0.00000   -2.26578   -1.15405
 73 N    -0.00000    2.27986    1.19792
 74 O     0.00000   -0.04194    0.11789

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.786118   27.681111    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.728816   28.223641    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.113637   24.640369    ( 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  22:45:37  -2.24   +inf  -637.422884    3      1      
iter:   2  22:49:00  -3.04  -3.04  -637.605486    3      1      
iter:   3  22:52:21  -3.52  -2.47  -637.411284    3      1      
iter:   4  22:55:44  -3.94  -3.14  -637.412241    3      1      
iter:   5  22:59:06  -3.69  -3.43  -637.408727    3      1      
iter:   6  23:02:25  -4.22  -3.47  -637.406573    3      1      
iter:   7  23:05:45  -4.66  -3.86  -637.407254    3      1      
iter:   8  23:09:06  -4.73  -3.88  -637.405786    2      1      
iter:   9  23:12:28  -5.16  -3.93  -637.406752    2      1      
iter:  10  23:15:54  -5.50  -3.97  -637.405812    3      1      
iter:  11  23:19:16  -5.53  -4.24  -637.405667    3      1      
iter:  12  23:22:35  -5.71  -4.08  -637.406737    3      1      
iter:  13  23:25:53  -6.22  -3.93  -637.406052    3      1      
iter:  14  23:29:01  -6.60  -4.58  -637.405970    2      1      
iter:  15  23:31:58  -6.36  -4.64  -637.406202    2      1      
iter:  16  23:34:50  -6.77  -4.54  -637.405968    2      1      
iter:  17  23:37:34  -7.21  -4.74  -637.405984    2      1      
iter:  18  23:40:01  -6.93  -4.81  -637.406396    2      1      
iter:  19  23:42:28  -7.09  -4.28  -637.406023    2      1      
iter:  20  23:44:55  -7.64  -5.11  -637.406018    2      1      

Converged after 20 iterations.

Dipole moment: (-59.239845, -42.725807, -0.348792) |e|*Ang

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

Kinetic:       +216.355798
Potential:     -427.666091
External:        +0.000000
XC:            -438.340022
Entropy (-ST):   -1.244723
Local:          +12.866660
--------------------------
Free energy:   -638.028379
Extrapolated:  -637.406018

Fermi level: -5.19272

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06375    0.04798
  0   319     -5.01013    0.03083
  0   320     -5.00327    0.02905
  0   321     -4.98175    0.02403

  1   318     -5.30961    0.33909
  1   319     -5.28915    0.32177
  1   320     -5.26963    0.30370
  1   321     -5.20962    0.24096



Forces in eV/Ang:
  0 O    -0.00000    0.00702    0.78247
  1 Mo    0.00000   -0.02406   -3.07183
  2 Mo    0.00000   -0.00342    2.34923
  3 O     2.47268    0.00105   -0.42398
  4 O    -2.47268    0.00105   -0.42398
  5 O     0.00000   -0.01754    2.34344
  6 O    -0.00000    0.00137   -3.01978
  7 Mo    0.00000   -0.18152   -0.17263
  8 Mo   -0.00000    0.05481   -0.15949
  9 O     2.62270    0.01829   -0.24581
 10 O    -2.62270    0.01829   -0.24581
 11 O     0.00000   -0.03294    2.20349
 12 O     0.00000    0.00636    0.02535
 13 Mo    0.00000   -0.15591   -0.02975
 14 Mo    0.00000   -0.00258   -0.02181
 15 O    -0.00276    0.01191    0.01510
 16 O     0.00276    0.01191    0.01510
 17 O     0.00000   -0.09760    0.58770
 18 O    -0.00000    0.00229   -0.03093
 19 Mo   -0.00000    0.02874    0.04569
 20 Mo   -0.00000    0.09627   -1.52588
 21 O    -0.11512    0.15319    0.24468
 22 O     0.11512    0.15319    0.24468
 23 O    -0.00000    0.02393   -0.07464
 24 O     0.00000   -0.00311    0.77358
 25 Mo    0.00000   -0.00107   -3.10704
 26 Mo    0.00000   -0.00199    2.35917
 27 O     2.47658   -0.00051   -0.42510
 28 O    -2.47658   -0.00051   -0.42510
 29 O    -0.00000    0.00626    2.32477
 30 O     0.00000   -0.01760   -2.99825
 31 Mo   -0.00000    0.25912   -0.09230
 32 Mo    0.00000   -0.01422    0.02315
 33 O     2.61381   -0.03250   -0.26493
 34 O    -2.61381   -0.03250   -0.26493
 35 O    -0.00000    0.03297    2.21895
 36 O     0.00000   -0.03010    0.04836
 37 Mo   -0.00000    0.17670   -0.07283
 38 Mo    0.00000    0.00666   -0.02459
 39 O     0.00065   -0.00868    0.01207
 40 O    -0.00065   -0.00868    0.01207
 41 O     0.00000   -0.04195   -0.00990
 42 O     0.00000   -0.01250    0.01595
 43 Mo    0.00000   -0.02449    0.09715
 44 Mo    0.00000   -0.02812   -0.15220
 45 O    -0.16887   -0.20496    0.10263
 46 O     0.16887   -0.20496    0.10263
 47 O     0.00000   -0.00460   -0.01375
 48 O     0.00000   -0.00190    0.76725
 49 Mo   -0.00000    0.01642   -3.09036
 50 Mo   -0.00000    0.00418    2.34124
 51 O     2.47124    0.00022   -0.42668
 52 O    -2.47124    0.00022   -0.42668
 53 O    -0.00000    0.01827    2.33780
 54 O    -0.00000    0.00630   -2.99457
 55 Mo    0.00000   -0.02924    0.13060
 56 Mo    0.00000   -0.01450   -0.04227
 57 O     2.60236    0.02492   -0.27587
 58 O    -2.60236    0.02492   -0.27587
 59 O     0.00000   -0.07543    2.42888
 60 O    -0.00000    0.01709    0.04062
 61 Mo   -0.00000    0.00805   -0.03336
 62 Mo    0.00000    0.00195   -0.02288
 63 O    -0.00189    0.00241    0.00246
 64 O     0.00189    0.00241    0.00246
 65 O    -0.00000    0.05457   -0.08225
 66 O    -0.00000    0.01691    0.02213
 67 Mo   -0.00000    0.01317    0.02192
 68 Mo   -0.00000    0.08234    0.11657
 69 O    -0.01799   -0.00731    0.02773
 70 O     0.01799   -0.00731    0.02773
 71 O     0.00000   -0.01830   -0.01875
 72 N     0.00000   -2.31772   -1.20849
 73 N    -0.00000    2.26570    1.21670
 74 O     0.00000   -0.04555    0.25203

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.825474   27.673965    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.757036   28.230658    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.118671   24.643193    ( 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  23:52:25  -2.26   +inf  -637.409160    4      1      
iter:   2  23:55:45  -3.11  -3.18  -637.434628    3      1      
iter:   3  23:59:06  -3.58  -2.85  -637.411324    3      1      
iter:   4  00:02:25  -4.03  -2.93  -637.403212    3      1      
iter:   5  00:05:42  -3.68  -3.48  -637.400793    3      1      
iter:   6  00:09:06  -4.29  -3.47  -637.398045    2      1      
iter:   7  00:12:29  -4.76  -3.87  -637.398449    3      1      
iter:   8  00:15:53  -4.79  -3.82  -637.397091    3      1      
iter:   9  00:19:15  -4.97  -4.00  -637.397484    3      1      
iter:  10  00:22:39  -5.51  -4.13  -637.397255    3      1      
iter:  11  00:26:01  -5.87  -4.13  -637.397136    2      1      
iter:  12  00:29:24  -5.93  -4.06  -637.398309    3      1      
iter:  13  00:32:41  -6.03  -3.90  -637.397105    2      1      
iter:  14  00:35:58  -6.47  -4.37  -637.397178    2      1      
iter:  15  00:39:01  -6.38  -4.61  -637.397252    2      1      
iter:  16  00:41:52  -6.63  -4.85  -637.397258    2      1      
iter:  17  00:44:40  -7.08  -4.69  -637.397341    2      1      
iter:  18  00:47:26  -7.24  -4.63  -637.397065    2      1      
iter:  19  00:49:58  -7.41  -4.53  -637.397321    2      1      

Converged after 19 iterations.

Dipole moment: (-59.239863, -42.727234, -0.354053) |e|*Ang

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

Kinetic:       +216.478136
Potential:     -427.757798
External:        +0.000000
XC:            -438.371006
Entropy (-ST):   -1.244573
Local:          +12.875634
--------------------------
Free energy:   -638.019608
Extrapolated:  -637.397321

Fermi level: -5.19805

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06870    0.04783
  0   319     -5.01540    0.03081
  0   320     -5.00864    0.02906
  0   321     -4.98743    0.02411

  1   318     -5.31507    0.33919
  1   319     -5.29433    0.32164
  1   320     -5.27523    0.30396
  1   321     -5.21466    0.24064



Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.78278
  1 Mo    0.00000   -0.02402   -3.07304
  2 Mo    0.00000   -0.00340    2.34781
  3 O     2.47189    0.00106   -0.42461
  4 O    -2.47189    0.00106   -0.42461
  5 O     0.00000   -0.01751    2.34241
  6 O    -0.00000    0.00137   -3.02110
  7 Mo    0.00000   -0.18155   -0.17340
  8 Mo   -0.00000    0.05482   -0.16041
  9 O     2.62272    0.01830   -0.24655
 10 O    -2.62272    0.01830   -0.24655
 11 O     0.00000   -0.03289    2.20317
 12 O     0.00000    0.00665    0.02494
 13 Mo    0.00000   -0.15614   -0.03031
 14 Mo    0.00000   -0.00251   -0.02225
 15 O    -0.00257    0.01189    0.01474
 16 O     0.00257    0.01189    0.01474
 17 O     0.00000   -0.09671    0.58774
 18 O    -0.00000    0.00233   -0.03111
 19 Mo   -0.00000    0.02852    0.04789
 20 Mo   -0.00000    0.09568   -1.52309
 21 O    -0.11545    0.15321    0.24521
 22 O     0.11545    0.15321    0.24521
 23 O    -0.00000    0.02311   -0.07506
 24 O     0.00000   -0.00310    0.77391
 25 Mo    0.00000   -0.00109   -3.10823
 26 Mo    0.00000   -0.00200    2.35775
 27 O     2.47578   -0.00050   -0.42575
 28 O    -2.47578   -0.00050   -0.42575
 29 O    -0.00000    0.00627    2.32380
 30 O     0.00000   -0.01756   -2.99963
 31 Mo   -0.00000    0.25918   -0.09308
 32 Mo    0.00000   -0.01418    0.02225
 33 O     2.61379   -0.03246   -0.26566
 34 O    -2.61379   -0.03246   -0.26566
 35 O    -0.00000    0.03298    2.21872
 36 O     0.00000   -0.03013    0.04804
 37 Mo   -0.00000    0.17524   -0.07419
 38 Mo    0.00000    0.00675   -0.02551
 39 O     0.00089   -0.00853    0.01199
 40 O    -0.00089   -0.00853    0.01199
 41 O     0.00000   -0.04056   -0.00510
 42 O     0.00000   -0.01249    0.01605
 43 Mo    0.00000   -0.02375    0.09893
 44 Mo    0.00000   -0.02324   -0.01774
 45 O    -0.17262   -0.20164    0.10572
 46 O     0.17262   -0.20164    0.10572
 47 O     0.00000   -0.00436   -0.01521
 48 O     0.00000   -0.00192    0.76759
 49 Mo   -0.00000    0.01641   -3.09157
 50 Mo   -0.00000    0.00417    2.33984
 51 O     2.47043    0.00020   -0.42732
 52 O    -2.47043    0.00020   -0.42732
 53 O    -0.00000    0.01824    2.33675
 54 O    -0.00000    0.00625   -2.99591
 55 Mo    0.00000   -0.02927    0.12988
 56 Mo    0.00000   -0.01457   -0.04306
 57 O     2.60233    0.02491   -0.27661
 58 O    -2.60233    0.02491   -0.27661
 59 O     0.00000   -0.07545    2.42864
 60 O    -0.00000    0.01711    0.04009
 61 Mo   -0.00000    0.00847   -0.03373
 62 Mo    0.00000    0.00176   -0.02361
 63 O    -0.00164    0.00227    0.00237
 64 O     0.00164    0.00227    0.00237
 65 O    -0.00000    0.05526   -0.08273
 66 O    -0.00000    0.01710    0.02220
 67 Mo   -0.00000    0.01211    0.02492
 68 Mo   -0.00000    0.07848    0.11785
 69 O    -0.01741   -0.00731    0.02452
 70 O     0.01741   -0.00731    0.02452
 71 O     0.00000   -0.01815   -0.01954
 72 N     0.00000   -2.61903   -1.48602
 73 N    -0.00000    2.56695    1.48951
 74 O     0.00000   -0.05591    0.08797

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.864588   27.665591    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.785960   28.236818    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.123084   24.644569    ( 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  00:57:01  -2.25   +inf  -637.421091    3      1      
iter:   2  01:00:17  -2.85  -2.82  -638.223201    3      1      
iter:   3  01:03:34  -3.25  -2.17  -637.396543    3      1      
iter:   4  01:06:50  -3.75  -3.53  -637.393868    3      1      
iter:   5  01:10:16  -3.89  -3.34  -637.393014    3      1      
iter:   6  01:13:39  -4.05  -3.64  -637.392155    3      1      
iter:   7  01:17:00  -4.87  -3.78  -637.392058    2      1      
iter:   8  01:20:20  -4.86  -3.93  -637.392409    3      1      
iter:   9  01:23:41  -4.82  -3.94  -637.391281    2      1      
iter:  10  01:27:00  -5.31  -3.41  -637.391926    3      1      
iter:  11  01:30:18  -5.70  -4.11  -637.391663    3      1      
iter:  12  01:33:33  -6.04  -4.12  -637.391427    2      1      
iter:  13  01:36:47  -6.00  -4.22  -637.391744    3      1      
iter:  14  01:40:01  -6.05  -4.30  -637.391617    2      1      
iter:  15  01:43:11  -6.28  -4.47  -637.391813    2      1      
iter:  16  01:46:09  -6.66  -4.35  -637.391434    2      1      
iter:  17  01:49:08  -6.79  -4.62  -637.391444    2      1      
iter:  18  01:52:06  -7.33  -4.60  -637.391556    2      1      
iter:  19  01:54:33  -7.29  -4.86  -637.391469    2      1      
iter:  20  01:57:13  -7.42  -4.81  -637.391498    2      1      

Converged after 20 iterations.

Dipole moment: (-59.239862, -42.728433, -0.354792) |e|*Ang

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

Kinetic:       +216.550860
Potential:     -427.812996
External:        +0.000000
XC:            -438.385926
Entropy (-ST):   -1.244798
Local:          +12.878963
--------------------------
Free energy:   -638.013897
Extrapolated:  -637.391498

Fermi level: -5.19837

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06947    0.04800
  0   319     -5.01575    0.03082
  0   320     -5.00873    0.02900
  0   321     -4.98783    0.02413

  1   318     -5.31525    0.33908
  1   319     -5.29487    0.32183
  1   320     -5.27519    0.30361
  1   321     -5.21535    0.24104



Forces in eV/Ang:
  0 O    -0.00000    0.00702    0.78256
  1 Mo    0.00000   -0.02398   -3.07197
  2 Mo    0.00000   -0.00341    2.34978
  3 O     2.47277    0.00108   -0.42394
  4 O    -2.47277    0.00108   -0.42394
  5 O     0.00000   -0.01754    2.34309
  6 O    -0.00000    0.00135   -3.02052
  7 Mo    0.00000   -0.18141   -0.17349
  8 Mo   -0.00000    0.05483   -0.16007
  9 O     2.62284    0.01829   -0.24625
 10 O    -2.62284    0.01829   -0.24625
 11 O     0.00000   -0.03292    2.20309
 12 O     0.00000    0.00682    0.02511
 13 Mo    0.00000   -0.15618   -0.03005
 14 Mo    0.00000   -0.00250   -0.02154
 15 O    -0.00282    0.01184    0.01479
 16 O     0.00282    0.01184    0.01479
 17 O     0.00000   -0.09594    0.58800
 18 O    -0.00000    0.00242   -0.03149
 19 Mo   -0.00000    0.02876    0.04799
 20 Mo   -0.00000    0.09477   -1.52094
 21 O    -0.11586    0.15296    0.24468
 22 O     0.11586    0.15296    0.24468
 23 O    -0.00000    0.02294   -0.07571
 24 O     0.00000   -0.00311    0.77370
 25 Mo    0.00000   -0.00112   -3.10713
 26 Mo    0.00000   -0.00201    2.35974
 27 O     2.47668   -0.00053   -0.42508
 28 O    -2.47668   -0.00053   -0.42508
 29 O    -0.00000    0.00627    2.32457
 30 O     0.00000   -0.01762   -2.99900
 31 Mo   -0.00000    0.25904   -0.09310
 32 Mo    0.00000   -0.01416    0.02269
 33 O     2.61390   -0.03246   -0.26537
 34 O    -2.61390   -0.03246   -0.26537
 35 O    -0.00000    0.03294    2.21843
 36 O     0.00000   -0.03015    0.04818
 37 Mo   -0.00000    0.17450   -0.07444
 38 Mo    0.00000    0.00666   -0.02429
 39 O     0.00064   -0.00859    0.01192
 40 O    -0.00064   -0.00859    0.01192
 41 O     0.00000   -0.03939   -0.00432
 42 O     0.00000   -0.01256    0.01529
 43 Mo    0.00000   -0.02357    0.09908
 44 Mo    0.00000   -0.01649    0.04873
 45 O    -0.17517   -0.19951    0.10799
 46 O     0.17517   -0.19951    0.10799
 47 O     0.00000   -0.00412   -0.01602
 48 O     0.00000   -0.00190    0.76738
 49 Mo   -0.00000    0.01642   -3.09047
 50 Mo   -0.00000    0.00419    2.34180
 51 O     2.47136    0.00021   -0.42664
 52 O    -2.47136    0.00021   -0.42664
 53 O    -0.00000    0.01827    2.33747
 54 O    -0.00000    0.00631   -2.99529
 55 Mo    0.00000   -0.02926    0.12969
 56 Mo    0.00000   -0.01460   -0.04279
 57 O     2.60246    0.02493   -0.27633
 58 O    -2.60246    0.02493   -0.27633
 59 O     0.00000   -0.07542    2.42852
 60 O    -0.00000    0.01717    0.04015
 61 Mo   -0.00000    0.00815   -0.03303
 62 Mo    0.00000    0.00191   -0.02253
 63 O    -0.00196    0.00244    0.00216
 64 O     0.00196    0.00244    0.00216
 65 O    -0.00000    0.05583   -0.08262
 66 O    -0.00000    0.01728    0.02160
 67 Mo   -0.00000    0.01176    0.02632
 68 Mo   -0.00000    0.07537    0.11718
 69 O    -0.01604   -0.00640    0.02138
 70 O     0.01604   -0.00640    0.02138
 71 O     0.00000   -0.01843   -0.02009
 72 N     0.00000   -2.74746   -1.61074
 73 N    -0.00000    2.69745    1.68523
 74 O     0.00000   -0.05547    0.00690

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.904146   27.659662    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.816469   28.238500    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.127150   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  -2.26   +inf  -637.398506    4      1      
iter:   2  02:07:52  -3.12  -3.06  -637.435240    4      1      
iter:   3  02:11:12  -3.60  -2.76  -637.401036    3      1      
iter:   4  02:14:28  -4.10  -2.84  -637.384553    2      1      
iter:   5  02:17:46  -3.86  -3.54  -637.382361    3      1      
iter:   6  02:21:04  -4.07  -3.42  -637.378631    3      1      
iter:   7  02:24:20  -4.75  -3.84  -637.379152    3      1      
iter:   8  02:27:39  -4.81  -3.77  -637.377578    3      1      
iter:   9  02:30:58  -4.93  -4.06  -637.378144    3      1      
iter:  10  02:34:14  -5.46  -3.94  -637.379084    3      1      
iter:  11  02:37:30  -5.36  -3.63  -637.377171    3      1      
iter:  12  02:40:48  -5.80  -4.00  -637.377522    3      1      
iter:  13  02:44:06  -6.01  -4.31  -637.377586    3      1      
iter:  14  02:47:25  -6.17  -4.46  -637.377489    2      1      
iter:  15  02:50:46  -6.22  -4.60  -637.377777    2      1      
iter:  16  02:54:07  -6.59  -4.45  -637.377462    2      1      
iter:  17  02:57:21  -6.98  -4.79  -637.377496    2      1      
iter:  18  03:00:24  -7.50  -4.90  -637.377560    2      1      

Converged after 18 iterations.

Dipole moment: (-59.239930, -42.729739, -0.356311) |e|*Ang

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

Kinetic:       +216.994309
Potential:     -428.147592
External:        +0.000000
XC:            -438.482166
Entropy (-ST):   -1.244717
Local:          +12.880247
--------------------------
Free energy:   -637.999919
Extrapolated:  -637.377560

Fermi level: -5.20017

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.07088    0.04786
  0   319     -5.01746    0.03080
  0   320     -5.01085    0.02909
  0   321     -4.99000    0.02421

  1   318     -5.31705    0.33908
  1   319     -5.29628    0.32148
  1   320     -5.27731    0.30392
  1   321     -5.21685    0.24072



Forces in eV/Ang:
  0 O    -0.00000    0.00702    0.78241
  1 Mo    0.00000   -0.02394   -3.07254
  2 Mo    0.00000   -0.00338    2.34816
  3 O     2.47229    0.00106   -0.42439
  4 O    -2.47229    0.00106   -0.42439
  5 O     0.00000   -0.01749    2.34312
  6 O    -0.00000    0.00137   -3.01969
  7 Mo    0.00000   -0.18155   -0.17324
  8 Mo   -0.00000    0.05480   -0.16038
  9 O     2.62222    0.01832   -0.24638
 10 O    -2.62222    0.01832   -0.24638
 11 O     0.00000   -0.03286    2.20283
 12 O     0.00000    0.00700    0.02493
 13 Mo    0.00000   -0.15643   -0.03129
 14 Mo    0.00000   -0.00248   -0.02325
 15 O    -0.00282    0.01189    0.01416
 16 O     0.00282    0.01189    0.01416
 17 O     0.00000   -0.09532    0.58691
 18 O    -0.00000    0.00248   -0.03212
 19 Mo   -0.00000    0.02779    0.04921
 20 Mo   -0.00000    0.09379   -1.51804
 21 O    -0.11561    0.15316    0.24575
 22 O     0.11561    0.15316    0.24575
 23 O    -0.00000    0.02269   -0.07319
 24 O     0.00000   -0.00309    0.77358
 25 Mo    0.00000   -0.00111   -3.10768
 26 Mo    0.00000   -0.00200    2.35805
 27 O     2.47618   -0.00049   -0.42553
 28 O    -2.47618   -0.00049   -0.42553
 29 O    -0.00000    0.00626    2.32448
 30 O     0.00000   -0.01758   -2.99820
 31 Mo   -0.00000    0.25922   -0.09287
 32 Mo    0.00000   -0.01413    0.02228
 33 O     2.61324   -0.03246   -0.26545
 34 O    -2.61324   -0.03246   -0.26545
 35 O    -0.00000    0.03295    2.21820
 36 O     0.00000   -0.03016    0.04808
 37 Mo   -0.00000    0.17343   -0.07637
 38 Mo    0.00000    0.00669   -0.02665
 39 O     0.00067   -0.00851    0.01159
 40 O    -0.00067   -0.00851    0.01159
 41 O     0.00000   -0.03824   -0.00172
 42 O     0.00000   -0.01264    0.01567
 43 Mo    0.00000   -0.02225    0.10011
 44 Mo    0.00000   -0.00957    0.11992
 45 O    -0.17728   -0.19737    0.11100
 46 O     0.17728   -0.19737    0.11100
 47 O     0.00000   -0.00465   -0.01402
 48 O     0.00000   -0.00193    0.76728
 49 Mo   -0.00000    0.01637   -3.09109
 50 Mo   -0.00000    0.00415    2.34017
 51 O     2.47084    0.00020   -0.42710
 52 O    -2.47084    0.00020   -0.42710
 53 O    -0.00000    0.01823    2.33741
 54 O    -0.00000    0.00626   -2.99449
 55 Mo    0.00000   -0.02931    0.13005
 56 Mo    0.00000   -0.01465   -0.04293
 57 O     2.60185    0.02492   -0.27642
 58 O    -2.60185    0.02492   -0.27642
 59 O     0.00000   -0.07545    2.42826
 60 O    -0.00000    0.01723    0.03985
 61 Mo   -0.00000    0.00840   -0.03429
 62 Mo    0.00000    0.00186   -0.02458
 63 O    -0.00174    0.00230    0.00178
 64 O     0.00174    0.00230    0.00178
 65 O    -0.00000    0.05649   -0.08457
 66 O    -0.00000    0.01758    0.02147
 67 Mo   -0.00000    0.01113    0.02841
 68 Mo   -0.00000    0.07243    0.12095
 69 O    -0.01497   -0.00597    0.02007
 70 O     0.01497   -0.00597    0.02007
 71 O     0.00000   -0.01838   -0.01771
 72 N     0.00000   -3.23212   -1.89686
 73 N    -0.00000    3.23457    2.02717
 74 O     0.00000   -0.04151   -0.06731

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.938348   27.638921    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.841093   28.259837    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.131848   24.641227    ( 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  03:17:21  -2.11   +inf  -637.472505    36     1      
iter:   2  03:20:42  -2.79  -2.77  -637.563281    4      1      
iter:   3  03:24:07  -3.17  -2.55  -637.536350    4      1      
iter:   4  03:27:33  -3.61  -2.62  -637.431755    2      1      
iter:   5  03:30:57  -3.75  -3.30  -637.425065    3      1      
iter:   6  03:34:19  -3.67  -3.42  -637.418552    4      1      
iter:   7  03:37:43  -3.95  -3.59  -637.415334    3      1      
iter:   8  03:41:09  -4.14  -3.49  -637.413069    3      1      
iter:   9  03:44:34  -4.25  -3.65  -637.415746    3      1      
iter:  10  03:48:04  -4.84  -3.38  -637.411436    3      1      
iter:  11  03:51:29  -5.26  -3.68  -637.412263    3      1      
iter:  12  03:54:54  -5.08  -3.83  -637.411326    3      1      
iter:  13  03:58:17  -5.49  -4.06  -637.411334    3      1      
iter:  14  04:01:39  -5.44  -4.11  -637.411131    3      1      
iter:  15  04:04:58  -5.90  -4.29  -637.410798    3      1      
iter:  16  04:08:12  -6.23  -4.13  -637.412022    3      1      
iter:  17  04:11:27  -6.07  -3.92  -637.411070    2      1      
iter:  18  04:14:16  -6.16  -4.51  -637.411073    2      1      
iter:  19  04:16:47  -6.77  -4.65  -637.411088    2      1      
iter:  20  04:18:58  -7.21  -4.71  -637.411118    2      1      
iter:  21  04:21:02  -7.42  -4.82  -637.411132    2      1      

Converged after 21 iterations.

Dipole moment: (-59.239748, -42.730357, -0.346129) |e|*Ang

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

Kinetic:       +215.009089
Potential:     -426.605226
External:        +0.000000
XC:            -438.064096
Entropy (-ST):   -1.244565
Local:          +12.871383
--------------------------
Free energy:   -638.033414
Extrapolated:  -637.411132

Fermi level: -5.19096

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06159    0.04783
  0   319     -5.00822    0.03079
  0   320     -5.00164    0.02908
  0   321     -4.98054    0.02415

  1   318     -5.30795    0.33916
  1   319     -5.28722    0.32161
  1   320     -5.26815    0.30397
  1   321     -5.20755    0.24061



Forces in eV/Ang:
  0 O    -0.00000    0.00701    0.78423
  1 Mo    0.00000   -0.02394   -3.07215
  2 Mo    0.00000   -0.00342    2.34973
  3 O     2.47180    0.00105   -0.42374
  4 O    -2.47180    0.00105   -0.42374
  5 O     0.00000   -0.01752    2.34271
  6 O    -0.00000    0.00137   -3.02066
  7 Mo    0.00000   -0.18154   -0.17321
  8 Mo   -0.00000    0.05472   -0.16017
  9 O     2.62273    0.01832   -0.24608
 10 O    -2.62273    0.01832   -0.24608
 11 O     0.00000   -0.03287    2.20351
 12 O     0.00000    0.00687    0.02519
 13 Mo    0.00000   -0.15662   -0.02997
 14 Mo    0.00000   -0.00260   -0.02230
 15 O    -0.00252    0.01187    0.01452
 16 O     0.00252    0.01187    0.01452
 17 O     0.00000   -0.09444    0.58897
 18 O    -0.00000    0.00252   -0.03079
 19 Mo   -0.00000    0.02817    0.04182
 20 Mo   -0.00000    0.09268   -1.52664
 21 O    -0.11578    0.15327    0.24141
 22 O     0.11578    0.15327    0.24141
 23 O    -0.00000    0.02259   -0.07716
 24 O     0.00000   -0.00309    0.77537
 25 Mo    0.00000   -0.00111   -3.10726
 26 Mo    0.00000   -0.00200    2.35971
 27 O     2.47574   -0.00051   -0.42487
 28 O    -2.47574   -0.00051   -0.42487
 29 O    -0.00000    0.00628    2.32408
 30 O     0.00000   -0.01755   -2.99916
 31 Mo   -0.00000    0.25919   -0.09281
 32 Mo    0.00000   -0.01406    0.02259
 33 O     2.61378   -0.03247   -0.26521
 34 O    -2.61378   -0.03247   -0.26521
 35 O    -0.00000    0.03296    2.21894
 36 O     0.00000   -0.03012    0.04816
 37 Mo   -0.00000    0.17441   -0.07495
 38 Mo    0.00000    0.00689   -0.02537
 39 O     0.00083   -0.00856    0.01186
 40 O    -0.00083   -0.00856    0.01186
 41 O     0.00000   -0.03688   -0.00976
 42 O     0.00000   -0.01237    0.01664
 43 Mo    0.00000   -0.02311    0.09377
 44 Mo    0.00000   -0.00397   -0.10878
 45 O    -0.17620   -0.20063    0.10935
 46 O     0.17620   -0.20063    0.10935
 47 O     0.00000   -0.00653   -0.01915
 48 O     0.00000   -0.00191    0.76912
 49 Mo   -0.00000    0.01637   -3.09066
 50 Mo   -0.00000    0.00418    2.34176
 51 O     2.47037    0.00023   -0.42644
 52 O    -2.47037    0.00023   -0.42644
 53 O    -0.00000    0.01823    2.33701
 54 O    -0.00000    0.00622   -2.99546
 55 Mo    0.00000   -0.02926    0.13008
 56 Mo    0.00000   -0.01459   -0.04263
 57 O     2.60236    0.02494   -0.27617
 58 O    -2.60236    0.02494   -0.27617
 59 O     0.00000   -0.07543    2.42902
 60 O    -0.00000    0.01764    0.04006
 61 Mo   -0.00000    0.00648   -0.03205
 62 Mo    0.00000    0.00170   -0.02353
 63 O    -0.00158    0.00245    0.00210
 64 O     0.00158    0.00245    0.00210
 65 O    -0.00000    0.05695   -0.08267
 66 O    -0.00000    0.01717    0.02253
 67 Mo   -0.00000    0.01377    0.01910
 68 Mo   -0.00000    0.06912    0.11027
 69 O    -0.00862   -0.00044    0.01195
 70 O     0.00862   -0.00044    0.01195
 71 O     0.00000   -0.01772   -0.02302
 72 N     0.00000   -1.20622   -0.61655
 73 N    -0.00000    1.15663    0.73292
 74 O     0.00000   -0.03110    0.15182

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.953271   27.631427    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.854565   28.265229    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.133769   24.642546    ( 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  04:28:26  -2.89   +inf  -637.435774    4      1      
iter:   2  04:31:44  -3.47  -2.90  -637.462272    4      1      
iter:   3  04:35:01  -3.98  -2.81  -637.425848    3      1      
iter:   4  04:38:19  -4.33  -3.31  -637.422393    3      1      
iter:   5  04:41:36  -4.50  -3.13  -637.418350    3      1      
iter:   6  04:44:56  -4.42  -3.77  -637.417642    3      1      
iter:   7  04:48:13  -4.82  -3.92  -637.416809    3      1      
iter:   8  04:51:30  -4.96  -3.82  -637.416539    3      1      
iter:   9  04:54:46  -5.04  -4.04  -637.416502    3      1      
iter:  10  04:58:02  -5.69  -4.07  -637.416087    3      1      
iter:  11  05:01:14  -5.67  -4.06  -637.416536    3      1      
iter:  12  05:04:25  -5.68  -4.24  -637.416094    3      1      
iter:  13  05:07:37  -6.41  -4.36  -637.416268    2      1      
iter:  14  05:10:55  -6.32  -4.49  -637.416103    3      1      
iter:  15  05:13:53  -6.83  -4.59  -637.416060    2      1      
iter:  16  05:16:39  -6.67  -4.48  -637.416370    2      1      
iter:  17  05:19:18  -6.86  -4.42  -637.416182    2      1      
iter:  18  05:21:36  -7.35  -5.07  -637.416250    2      1      
iter:  19  05:23:58  -7.54  -4.98  -637.416196    2      1      

Converged after 19 iterations.

Dipole moment: (-59.239790, -42.730848, -0.349125) |e|*Ang

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

Kinetic:       +213.791069
Potential:     -425.624142
External:        +0.000000
XC:            -437.832652
Entropy (-ST):   -1.244722
Local:          +12.871891
--------------------------
Free energy:   -638.038557
Extrapolated:  -637.416196

Fermi level: -5.19338

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06427    0.04793
  0   319     -5.01066    0.03079
  0   320     -5.00394    0.02905
  0   321     -4.98302    0.02417

  1   318     -5.31025    0.33907
  1   319     -5.28973    0.32170
  1   320     -5.27036    0.30376
  1   321     -5.21020    0.24087



Forces in eV/Ang:
  0 O    -0.00000    0.00699    0.78322
  1 Mo    0.00000   -0.02392   -3.07190
  2 Mo    0.00000   -0.00341    2.35017
  3 O     2.47250    0.00107   -0.42353
  4 O    -2.47250    0.00107   -0.42353
  5 O     0.00000   -0.01753    2.34310
  6 O    -0.00000    0.00136   -3.02001
  7 Mo    0.00000   -0.18147   -0.17288
  8 Mo   -0.00000    0.05474   -0.15983
  9 O     2.62270    0.01834   -0.24593
 10 O    -2.62270    0.01834   -0.24593
 11 O     0.00000   -0.03288    2.20322
 12 O     0.00000    0.00704    0.02529
 13 Mo    0.00000   -0.15670   -0.02975
 14 Mo    0.00000   -0.00255   -0.02193
 15 O    -0.00263    0.01181    0.01467
 16 O     0.00263    0.01181    0.01467
 17 O     0.00000   -0.09410    0.58889
 18 O    -0.00000    0.00255   -0.03082
 19 Mo   -0.00000    0.02823    0.04337
 20 Mo   -0.00000    0.09212   -1.52425
 21 O    -0.11587    0.15304    0.24231
 22 O     0.11587    0.15304    0.24231
 23 O    -0.00000    0.02216   -0.07513
 24 O     0.00000   -0.00307    0.77438
 25 Mo    0.00000   -0.00112   -3.10702
 26 Mo    0.00000   -0.00201    2.36011
 27 O     2.47641   -0.00050   -0.42467
 28 O    -2.47641   -0.00050   -0.42467
 29 O    -0.00000    0.00628    2.32441
 30 O     0.00000   -0.01760   -2.99852
 31 Mo   -0.00000    0.25913   -0.09241
 32 Mo    0.00000   -0.01407    0.02286
 33 O     2.61372   -0.03248   -0.26502
 34 O    -2.61372   -0.03248   -0.26502
 35 O    -0.00000    0.03292    2.21877
 36 O     0.00000   -0.03013    0.04820
 37 Mo   -0.00000    0.17391   -0.07504
 38 Mo    0.00000    0.00684   -0.02481
 39 O     0.00069   -0.00851    0.01195
 40 O    -0.00069   -0.00851    0.01195
 41 O     0.00000   -0.03637   -0.00780
 42 O     0.00000   -0.01255    0.01611
 43 Mo    0.00000   -0.02316    0.09457
 44 Mo    0.00000   -0.00048   -0.04307
 45 O    -0.17761   -0.19913    0.11048
 46 O     0.17761   -0.19913    0.11048
 47 O     0.00000   -0.00610   -0.01756
 48 O     0.00000   -0.00192    0.76812
 49 Mo   -0.00000    0.01636   -3.09045
 50 Mo   -0.00000    0.00417    2.34218
 51 O     2.47106    0.00021   -0.42624
 52 O    -2.47106    0.00021   -0.42624
 53 O    -0.00000    0.01824    2.33738
 54 O    -0.00000    0.00628   -2.99481
 55 Mo    0.00000   -0.02928    0.13040
 56 Mo    0.00000   -0.01461   -0.04233
 57 O     2.60233    0.02494   -0.27599
 58 O    -2.60233    0.02494   -0.27599
 59 O     0.00000   -0.07541    2.42880
 60 O    -0.00000    0.01758    0.04013
 61 Mo   -0.00000    0.00655   -0.03175
 62 Mo    0.00000    0.00177   -0.02312
 63 O    -0.00174    0.00248    0.00211
 64 O     0.00174    0.00248    0.00211
 65 O    -0.00000    0.05719   -0.08282
 66 O    -0.00000    0.01752    0.02222
 67 Mo   -0.00000    0.01367    0.02132
 68 Mo   -0.00000    0.06780    0.11148
 69 O    -0.00855   -0.00043    0.01091
 70 O     0.00855   -0.00043    0.01091
 71 O     0.00000   -0.01780   -0.02101
 72 N     0.00000   -0.36157   -0.16098
 73 N    -0.00000    0.44577    0.26229
 74 O     0.00000   -0.02972    0.08128

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.963046   27.627235    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.863138   28.268473    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.134368   24.642376    ( 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  05:31:03  -3.32   +inf  -637.422779    4      1      
iter:   2  05:34:21  -3.90  -3.28  -637.455462    3      1      
iter:   3  05:37:38  -4.25  -2.77  -637.426668    3      1      
iter:   4  05:40:54  -4.68  -3.25  -637.418080    3      1      
iter:   5  05:44:08  -4.86  -3.95  -637.417085    3      1      
iter:   6  05:47:25  -4.89  -3.94  -637.417318    3      1      
iter:   7  05:50:43  -5.36  -4.22  -637.416857    3      1      
iter:   8  05:54:02  -5.43  -4.10  -637.417089    3      1      
iter:   9  05:57:21  -5.79  -4.34  -637.416768    3      1      
iter:  10  06:00:41  -5.95  -4.22  -637.416901    2      1      
iter:  11  06:04:00  -6.13  -4.43  -637.416770    3      1      
iter:  12  06:07:11  -6.41  -4.45  -637.416746    2      1      
iter:  13  06:10:16  -6.77  -4.55  -637.416954    2      1      
iter:  14  06:12:59  -7.09  -4.72  -637.416858    2      1      
iter:  15  06:15:37  -7.17  -4.88  -637.417040    2      1      
iter:  16  06:18:04  -7.03  -4.60  -637.416808    2      1      
iter:  17  06:20:29  -7.71  -4.71  -637.416872    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239778, -42.731069, -0.349793) |e|*Ang

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

Kinetic:       +213.276313
Potential:     -425.211151
External:        +0.000000
XC:            -437.728847
Entropy (-ST):   -1.244722
Local:          +12.869174
--------------------------
Free energy:   -638.039233
Extrapolated:  -637.416872

Fermi level: -5.19372

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06463    0.04793
  0   319     -5.01102    0.03080
  0   320     -5.00425    0.02904
  0   321     -4.98333    0.02416

  1   318     -5.31061    0.33909
  1   319     -5.29013    0.32175
  1   320     -5.27065    0.30372
  1   321     -5.21056    0.24088



Forces in eV/Ang:
  0 O    -0.00000    0.00701    0.78360
  1 Mo    0.00000   -0.02391   -3.07147
  2 Mo    0.00000   -0.00340    2.35055
  3 O     2.47244    0.00107   -0.42340
  4 O    -2.47244    0.00107   -0.42340
  5 O     0.00000   -0.01753    2.34309
  6 O    -0.00000    0.00137   -3.02046
  7 Mo    0.00000   -0.18146   -0.17302
  8 Mo   -0.00000    0.05472   -0.15998
  9 O     2.62283    0.01834   -0.24612
 10 O    -2.62283    0.01834   -0.24612
 11 O     0.00000   -0.03288    2.20313
 12 O     0.00000    0.00703    0.02515
 13 Mo    0.00000   -0.15674   -0.02948
 14 Mo    0.00000   -0.00260   -0.02156
 15 O    -0.00270    0.01181    0.01476
 16 O     0.00270    0.01181    0.01476
 17 O     0.00000   -0.09400    0.58911
 18 O    -0.00000    0.00252   -0.03099
 19 Mo   -0.00000    0.02822    0.04322
 20 Mo   -0.00000    0.09202   -1.52433
 21 O    -0.11578    0.15297    0.24224
 22 O     0.11578    0.15297    0.24224
 23 O    -0.00000    0.02221   -0.07555
 24 O     0.00000   -0.00309    0.77477
 25 Mo    0.00000   -0.00112   -3.10660
 26 Mo    0.00000   -0.00200    2.36051
 27 O     2.47635   -0.00050   -0.42455
 28 O    -2.47635   -0.00050   -0.42455
 29 O    -0.00000    0.00628    2.32441
 30 O     0.00000   -0.01759   -2.99893
 31 Mo   -0.00000    0.25912   -0.09255
 32 Mo    0.00000   -0.01406    0.02269
 33 O     2.61387   -0.03248   -0.26523
 34 O    -2.61387   -0.03248   -0.26523
 35 O    -0.00000    0.03293    2.21862
 36 O     0.00000   -0.03010    0.04808
 37 Mo   -0.00000    0.17396   -0.07476
 38 Mo    0.00000    0.00680   -0.02429
 39 O     0.00061   -0.00855    0.01197
 40 O    -0.00061   -0.00855    0.01197
 41 O     0.00000   -0.03616   -0.00833
 42 O     0.00000   -0.01259    0.01567
 43 Mo    0.00000   -0.02316    0.09453
 44 Mo    0.00000    0.00063   -0.04996
 45 O    -0.17764   -0.19907    0.11093
 46 O     0.17764   -0.19907    0.11093
 47 O     0.00000   -0.00609   -0.01774
 48 O     0.00000   -0.00192    0.76849
 49 Mo   -0.00000    0.01635   -3.09002
 50 Mo   -0.00000    0.00416    2.34257
 51 O     2.47099    0.00021   -0.42611
 52 O    -2.47099    0.00021   -0.42611
 53 O    -0.00000    0.01824    2.33739
 54 O    -0.00000    0.00625   -2.99523
 55 Mo    0.00000   -0.02928    0.13022
 56 Mo    0.00000   -0.01460   -0.04247
 57 O     2.60247    0.02494   -0.27620
 58 O    -2.60247    0.02494   -0.27620
 59 O     0.00000   -0.07542    2.42870
 60 O    -0.00000    0.01760    0.04001
 61 Mo   -0.00000    0.00640   -0.03135
 62 Mo    0.00000    0.00187   -0.02266
 63 O    -0.00178    0.00253    0.00211
 64 O     0.00178    0.00253    0.00211
 65 O    -0.00000    0.05726   -0.08267
 66 O    -0.00000    0.01755    0.02185
 67 Mo   -0.00000    0.01385    0.02144
 68 Mo   -0.00000    0.06737    0.11101
 69 O    -0.00804   -0.00010    0.01064
 70 O     0.00804   -0.00010    0.01064
 71 O     0.00000   -0.01792   -0.02118
 72 N     0.00000   -0.01443    0.14280
 73 N    -0.00000    0.02047    0.00816
 74 O     0.00000   -0.02888    0.08472

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.964703   27.628156    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.865292   28.267713    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.133668   24.643040    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:27:55  -4.62   +inf  -637.417966    3      1      
iter:   2  06:31:13  -5.08  -3.88  -637.418396    3      1      
iter:   3  06:34:33  -5.31  -3.25  -637.417119    3      1      
iter:   4  06:37:54  -5.77  -4.32  -637.417042    2      1      
iter:   5  06:41:16  -5.94  -4.53  -637.417179    2      1      
iter:   6  06:44:34  -6.23  -4.65  -637.417038    2      1      
iter:   7  06:47:55  -6.77  -4.86  -637.417122    2      1      
iter:   8  06:51:14  -6.94  -4.80  -637.417030    2      1      
iter:   9  06:54:21  -7.16  -5.11  -637.417111    2      1      
iter:  10  06:57:10  -7.49  -4.84  -637.417047    2      1      

Converged after 10 iterations.

Dipole moment: (-59.239813, -42.731166, -0.354395) |e|*Ang

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

Kinetic:       +213.278466
Potential:     -425.208629
External:        +0.000000
XC:            -437.735329
Entropy (-ST):   -1.244731
Local:          +12.870811
--------------------------
Free energy:   -638.039412
Extrapolated:  -637.417047

Fermi level: -5.19810

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06908    0.04796
  0   319     -5.01540    0.03080
  0   320     -5.00851    0.02902
  0   321     -4.98768    0.02415

  1   318     -5.31500    0.33910
  1   319     -5.29460    0.32183
  1   320     -5.27499    0.30368
  1   321     -5.21500    0.24095



Forces in eV/Ang:
  0 O    -0.00000    0.00702    0.78307
  1 Mo    0.00000   -0.02392   -3.07279
  2 Mo    0.00000   -0.00339    2.34936
  3 O     2.47260    0.00107   -0.42404
  4 O    -2.47260    0.00107   -0.42404
  5 O     0.00000   -0.01754    2.34312
  6 O    -0.00000    0.00138   -3.02060
  7 Mo    0.00000   -0.18148   -0.17281
  8 Mo   -0.00000    0.05474   -0.15987
  9 O     2.62293    0.01833   -0.24604
 10 O    -2.62293    0.01833   -0.24604
 11 O     0.00000   -0.03289    2.20332
 12 O     0.00000    0.00704    0.02524
 13 Mo    0.00000   -0.15674   -0.02919
 14 Mo    0.00000   -0.00256   -0.02142
 15 O    -0.00267    0.01180    0.01511
 16 O     0.00267    0.01180    0.01511
 17 O     0.00000   -0.09403    0.58917
 18 O    -0.00000    0.00261   -0.03068
 19 Mo   -0.00000    0.02853    0.04542
 20 Mo   -0.00000    0.09249   -1.52217
 21 O    -0.11622    0.15292    0.24370
 22 O     0.11622    0.15292    0.24370
 23 O    -0.00000    0.02226   -0.07595
 24 O     0.00000   -0.00309    0.77423
 25 Mo    0.00000   -0.00112   -3.10795
 26 Mo    0.00000   -0.00200    2.35931
 27 O     2.47650   -0.00049   -0.42518
 28 O    -2.47650   -0.00049   -0.42518
 29 O    -0.00000    0.00628    2.32440
 30 O     0.00000   -0.01759   -2.99908
 31 Mo   -0.00000    0.25915   -0.09232
 32 Mo    0.00000   -0.01407    0.02282
 33 O     2.61398   -0.03247   -0.26516
 34 O    -2.61398   -0.03247   -0.26516
 35 O    -0.00000    0.03294    2.21886
 36 O     0.00000   -0.03008    0.04812
 37 Mo   -0.00000    0.17397   -0.07445
 38 Mo    0.00000    0.00681   -0.02405
 39 O     0.00069   -0.00856    0.01233
 40 O    -0.00069   -0.00856    0.01233
 41 O     0.00000   -0.03641   -0.00707
 42 O     0.00000   -0.01253    0.01574
 43 Mo    0.00000   -0.02315    0.09670
 44 Mo    0.00000    0.00133   -0.01672
 45 O    -0.17780   -0.19853    0.11203
 46 O     0.17780   -0.19853    0.11203
 47 O     0.00000   -0.00540   -0.01775
 48 O     0.00000   -0.00192    0.76795
 49 Mo   -0.00000    0.01637   -3.09136
 50 Mo   -0.00000    0.00415    2.34138
 51 O     2.47115    0.00019   -0.42674
 52 O    -2.47115    0.00019   -0.42674
 53 O    -0.00000    0.01825    2.33744
 54 O    -0.00000    0.00624   -2.99536
 55 Mo    0.00000   -0.02928    0.13050
 56 Mo    0.00000   -0.01460   -0.04238
 57 O     2.60259    0.02494   -0.27611
 58 O    -2.60259    0.02494   -0.27611
 59 O     0.00000   -0.07543    2.42893
 60 O    -0.00000    0.01751    0.04014
 61 Mo   -0.00000    0.00655   -0.03113
 62 Mo    0.00000    0.00183   -0.02264
 63 O    -0.00176    0.00255    0.00245
 64 O     0.00176    0.00255    0.00245
 65 O    -0.00000    0.05703   -0.08258
 66 O    -0.00000    0.01752    0.02194
 67 Mo   -0.00000    0.01317    0.02374
 68 Mo   -0.00000    0.06771    0.11276
 69 O    -0.00909   -0.00082    0.01300
 70 O     0.00909   -0.00082    0.01300
 71 O     0.00000   -0.01834   -0.02134
 72 N     0.00000   -0.09800    0.09992
 73 N    -0.00000    0.08320    0.05473
 74 O     0.00000   -0.03470    0.05064

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.988215   27.635769    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.893310   28.261274    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.126259   24.649338    ( 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  07:06:22  -2.47   +inf  -637.425964    4      1      
iter:   2  07:09:42  -3.33  -3.27  -637.449005    3      1      
iter:   3  07:13:03  -3.83  -2.77  -637.422215    3      1      
iter:   4  07:16:24  -3.99  -3.44  -637.421529    3      1      
iter:   5  07:19:43  -3.91  -3.29  -637.419862    3      1      
iter:   6  07:23:04  -4.69  -3.42  -637.416689    3      1      
iter:   7  07:26:27  -4.91  -3.92  -637.416661    3      1      
iter:   8  07:29:53  -4.95  -3.92  -637.415213    3      1      
iter:   9  07:33:19  -5.24  -3.87  -637.416452    3      1      
iter:  10  07:36:44  -5.62  -3.92  -637.415789    3      1      
iter:  11  07:40:08  -5.91  -4.34  -637.415581    3      1      
iter:  12  07:43:30  -5.94  -4.22  -637.416252    3      1      
iter:  13  07:46:50  -6.21  -4.02  -637.415749    2      1      
iter:  14  07:50:10  -6.60  -4.54  -637.415758    2      1      
iter:  15  07:53:31  -6.66  -4.66  -637.415745    2      1      
iter:  16  07:56:46  -6.86  -4.81  -637.415660    2      1      
iter:  17  07:59:38  -7.44  -4.94  -637.415695    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239932, -42.730761, -0.359927) |e|*Ang

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

Kinetic:       +213.179699
Potential:     -425.105052
External:        +0.000000
XC:            -437.749936
Entropy (-ST):   -1.244798
Local:          +12.881994
--------------------------
Free energy:   -638.038094
Extrapolated:  -637.415695

Fermi level: -5.20368

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.07462    0.04794
  0   319     -5.02101    0.03081
  0   320     -5.01402    0.02900
  0   321     -4.99354    0.02421

  1   318     -5.32057    0.33908
  1   319     -5.30004    0.32171
  1   320     -5.28066    0.30376
  1   321     -5.22051    0.24087



Forces in eV/Ang:
  0 O    -0.00000    0.00701    0.78195
  1 Mo    0.00000   -0.02396   -3.07378
  2 Mo    0.00000   -0.00340    2.34709
  3 O     2.47257    0.00106   -0.42478
  4 O    -2.47257    0.00106   -0.42478
  5 O     0.00000   -0.01753    2.34352
  6 O    -0.00000    0.00137   -3.01971
  7 Mo    0.00000   -0.18152   -0.17242
  8 Mo   -0.00000    0.05483   -0.15977
  9 O     2.62268    0.01832   -0.24601
 10 O    -2.62268    0.01832   -0.24601
 11 O     0.00000   -0.03292    2.20332
 12 O     0.00000    0.00716    0.02548
 13 Mo    0.00000   -0.15648   -0.03032
 14 Mo    0.00000   -0.00239   -0.02232
 15 O    -0.00287    0.01177    0.01444
 16 O     0.00287    0.01177    0.01444
 17 O     0.00000   -0.09552    0.58731
 18 O    -0.00000    0.00278   -0.03181
 19 Mo   -0.00000    0.02835    0.05102
 20 Mo   -0.00000    0.09521   -1.51586
 21 O    -0.11643    0.15307    0.24681
 22 O     0.11643    0.15307    0.24681
 23 O    -0.00000    0.02225   -0.07406
 24 O     0.00000   -0.00309    0.77312
 25 Mo    0.00000   -0.00113   -3.10895
 26 Mo    0.00000   -0.00200    2.35702
 27 O     2.47647   -0.00050   -0.42592
 28 O    -2.47647   -0.00050   -0.42592
 29 O    -0.00000    0.00628    2.32484
 30 O     0.00000   -0.01761   -2.99825
 31 Mo   -0.00000    0.25919   -0.09206
 32 Mo    0.00000   -0.01415    0.02284
 33 O     2.61375   -0.03247   -0.26511
 34 O    -2.61375   -0.03247   -0.26511
 35 O    -0.00000    0.03294    2.21879
 36 O     0.00000   -0.03016    0.04857
 37 Mo   -0.00000    0.17296   -0.07559
 38 Mo    0.00000    0.00675   -0.02539
 39 O     0.00085   -0.00848    0.01191
 40 O    -0.00085   -0.00848    0.01191
 41 O     0.00000   -0.03846    0.00254
 42 O     0.00000   -0.01263    0.01562
 43 Mo    0.00000   -0.02214    0.10140
 44 Mo    0.00000   -0.00981    0.27734
 45 O    -0.17930   -0.19532    0.11118
 46 O     0.17930   -0.19532    0.11118
 47 O     0.00000   -0.00313   -0.01656
 48 O     0.00000   -0.00193    0.76681
 49 Mo   -0.00000    0.01641   -3.09234
 50 Mo   -0.00000    0.00417    2.33909
 51 O     2.47112    0.00021   -0.42749
 52 O    -2.47112    0.00021   -0.42749
 53 O    -0.00000    0.01825    2.33782
 54 O    -0.00000    0.00629   -2.99451
 55 Mo    0.00000   -0.02931    0.13087
 56 Mo    0.00000   -0.01465   -0.04235
 57 O     2.60233    0.02494   -0.27606
 58 O    -2.60233    0.02494   -0.27606
 59 O     0.00000   -0.07542    2.42887
 60 O    -0.00000    0.01700    0.04046
 61 Mo   -0.00000    0.00914   -0.03344
 62 Mo    0.00000    0.00177   -0.02372
 63 O    -0.00168    0.00240    0.00217
 64 O     0.00168    0.00240    0.00217
 65 O    -0.00000    0.05618   -0.08360
 66 O    -0.00000    0.01737    0.02148
 67 Mo   -0.00000    0.00880    0.03000
 68 Mo   -0.00000    0.07276    0.12100
 69 O    -0.01717   -0.00821    0.02013
 70 O     0.01717   -0.00821    0.02013
 71 O     0.00000   -0.01783   -0.01802
 72 N     0.00000   -0.67562   -0.28374
 73 N    -0.00000    0.62040    0.38783
 74 O     0.00000   -0.04286   -0.25265

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    4.014747   27.640962    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.923697   28.256159    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.118883   24.652721    ( 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  08:08:14  -2.41   +inf  -637.420316    4      1      
iter:   2  08:11:35  -3.26  -3.17  -637.514107    3      1      
iter:   3  08:14:53  -3.75  -2.62  -637.414288    3      1      
iter:   4  08:18:15  -4.18  -3.20  -637.415263    3      1      
iter:   5  08:21:40  -3.89  -3.53  -637.413621    3      1      
iter:   6  08:25:01  -4.63  -3.55  -637.411960    2      1      
iter:   7  08:28:24  -4.89  -3.85  -637.411974    3      1      
iter:   8  08:31:47  -4.90  -3.95  -637.410721    3      1      
iter:   9  08:35:11  -5.20  -3.95  -637.411457    3      1      
iter:  10  08:38:35  -5.68  -4.06  -637.411037    3      1      
iter:  11  08:41:57  -6.21  -4.37  -637.410810    2      1      
iter:  12  08:45:19  -6.07  -4.10  -637.411476    3      1      
iter:  13  08:48:40  -6.23  -4.12  -637.411097    2      1      
iter:  14  08:52:03  -6.57  -4.62  -637.411099    2      1      
iter:  15  08:55:27  -6.64  -4.73  -637.411004    2      1      
iter:  16  08:58:48  -7.03  -4.81  -637.411090    2      1      
iter:  17  09:02:00  -7.40  -4.88  -637.411136    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239938, -42.730412, -0.364961) |e|*Ang

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

Kinetic:       +213.296852
Potential:     -425.200961
External:        +0.000000
XC:            -437.775651
Entropy (-ST):   -1.244647
Local:          +12.890947
--------------------------
Free energy:   -638.033460
Extrapolated:  -637.411136

Fermi level: -5.20875

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.07928    0.04779
  0   319     -5.02608    0.03081
  0   320     -5.01913    0.02901
  0   321     -4.99876    0.02425

  1   318     -5.32577    0.33919
  1   319     -5.30488    0.32151
  1   320     -5.28603    0.30406
  1   321     -5.22522    0.24049



Forces in eV/Ang:
  0 O    -0.00000    0.00701    0.78315
  1 Mo    0.00000   -0.02399   -3.07357
  2 Mo    0.00000   -0.00341    2.34749
  3 O     2.47154    0.00105   -0.42458
  4 O    -2.47154    0.00105   -0.42458
  5 O     0.00000   -0.01749    2.34284
  6 O    -0.00000    0.00139   -3.02068
  7 Mo    0.00000   -0.18155   -0.17337
  8 Mo   -0.00000    0.05489   -0.16081
  9 O     2.62251    0.01830   -0.24638
 10 O    -2.62251    0.01830   -0.24638
 11 O     0.00000   -0.03288    2.20327
 12 O     0.00000    0.00706    0.02525
 13 Mo    0.00000   -0.15625   -0.03114
 14 Mo    0.00000   -0.00235   -0.02311
 15 O    -0.00280    0.01182    0.01413
 16 O     0.00280    0.01182    0.01413
 17 O     0.00000   -0.09739    0.58709
 18 O    -0.00000    0.00257   -0.03194
 19 Mo   -0.00000    0.02813    0.05023
 20 Mo   -0.00000    0.09834   -1.51834
 21 O    -0.11581    0.15342    0.24493
 22 O     0.11581    0.15342    0.24493
 23 O    -0.00000    0.02239   -0.07585
 24 O     0.00000   -0.00310    0.77432
 25 Mo    0.00000   -0.00113   -3.10872
 26 Mo    0.00000   -0.00200    2.35744
 27 O     2.47546   -0.00052   -0.42570
 28 O    -2.47546   -0.00052   -0.42570
 29 O    -0.00000    0.00627    2.32429
 30 O     0.00000   -0.01755   -2.99923
 31 Mo   -0.00000    0.25921   -0.09313
 32 Mo    0.00000   -0.01422    0.02183
 33 O     2.61357   -0.03244   -0.26547
 34 O    -2.61357   -0.03244   -0.26547
 35 O    -0.00000    0.03295    2.21858
 36 O     0.00000   -0.03020    0.04849
 37 Mo   -0.00000    0.17284   -0.07634
 38 Mo    0.00000    0.00673   -0.02691
 39 O     0.00104   -0.00843    0.01173
 40 O    -0.00104   -0.00843    0.01173
 41 O     0.00000   -0.04057    0.00725
 42 O     0.00000   -0.01262    0.01578
 43 Mo    0.00000   -0.02143    0.10156
 44 Mo    0.00000   -0.02134    0.42036
 45 O    -0.17869   -0.19436    0.10775
 46 O     0.17869   -0.19436    0.10775
 47 O     0.00000   -0.00203   -0.01898
 48 O     0.00000   -0.00191    0.76798
 49 Mo   -0.00000    0.01645   -3.09208
 50 Mo   -0.00000    0.00419    2.33951
 51 O     2.47012    0.00022   -0.42728
 52 O    -2.47012    0.00022   -0.42728
 53 O    -0.00000    0.01823    2.33714
 54 O    -0.00000    0.00624   -2.99552
 55 Mo    0.00000   -0.02931    0.12987
 56 Mo    0.00000   -0.01466   -0.04339
 57 O     2.60212    0.02491   -0.27643
 58 O    -2.60212    0.02491   -0.27643
 59 O     0.00000   -0.07543    2.42864
 60 O    -0.00000    0.01668    0.04035
 61 Mo   -0.00000    0.01085   -0.03549
 62 Mo    0.00000    0.00174   -0.02463
 63 O    -0.00155    0.00220    0.00219
 64 O     0.00155    0.00220    0.00219
 65 O    -0.00000    0.05584   -0.08346
 66 O    -0.00000    0.01726    0.02158
 67 Mo   -0.00000    0.00586    0.03021
 68 Mo   -0.00000    0.07738    0.12150
 69 O    -0.02294   -0.01365    0.02548
 70 O     0.02294   -0.01365    0.02548
 71 O     0.00000   -0.01700   -0.01932
 72 N     0.00000   -0.95226   -0.45132
 73 N    -0.00000    0.92319    0.60257
 74 O     0.00000   -0.06995   -0.41056

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    4.048358   27.644847    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.960698   28.252749    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.111260   24.655874    ( 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  09:10:22  -2.25   +inf  -637.471964    3      1      
iter:   2  09:13:41  -2.69  -2.67  -639.046861    3      1      
iter:   3  09:17:03  -3.09  -2.02  -637.417521    3      1      
iter:   4  09:20:23  -3.72  -3.31  -637.412714    3      1      
iter:   5  09:23:41  -3.99  -3.35  -637.411636    3      1      
iter:   6  09:27:00  -4.03  -3.63  -637.409789    3      1      
iter:   7  09:30:18  -4.76  -3.73  -637.410349    3      1      
iter:   8  09:33:36  -4.66  -3.84  -637.408999    3      1      
iter:   9  09:36:55  -4.97  -3.53  -637.412109    3      1      
iter:  10  09:40:15  -5.18  -3.61  -637.409700    2      1      
iter:  11  09:43:36  -5.42  -4.02  -637.409262    3      1      
iter:  12  09:46:59  -5.76  -4.21  -637.409382    2      1      
iter:  13  09:50:21  -5.98  -4.25  -637.409484    3      1      
iter:  14  09:53:43  -6.18  -4.36  -637.409729    2      1      
iter:  15  09:57:04  -6.21  -4.40  -637.409105    2      1      
iter:  16  10:00:26  -6.54  -4.16  -637.409807    2      1      
iter:  17  10:03:31  -6.85  -4.37  -637.409504    2      1      
iter:  18  10:05:48  -7.09  -4.94  -637.409479    2      1      
iter:  19  10:08:10  -7.40  -5.05  -637.409480    2      1      

Converged after 19 iterations.

Dipole moment: (-59.239951, -42.729823, -0.367542) |e|*Ang

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

Kinetic:       +213.162230
Potential:     -425.088369
External:        +0.000000
XC:            -437.756690
Entropy (-ST):   -1.244909
Local:          +12.895804
--------------------------
Free energy:   -638.031935
Extrapolated:  -637.409480

Fermi level: -5.21066

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.08174    0.04799
  0   319     -5.02813    0.03084
  0   320     -5.02053    0.02888
  0   321     -5.00050    0.02421

  1   318     -5.32757    0.33910
  1   319     -5.30715    0.32182
  1   320     -5.28750    0.30363
  1   321     -5.22763    0.24102



Forces in eV/Ang:
  0 O    -0.00000    0.00702    0.78307
  1 Mo    0.00000   -0.02405   -3.07300
  2 Mo    0.00000   -0.00341    2.34901
  3 O     2.47270    0.00105   -0.42424
  4 O    -2.47270    0.00105   -0.42424
  5 O     0.00000   -0.01753    2.34303
  6 O    -0.00000    0.00138   -3.02050
  7 Mo    0.00000   -0.18146   -0.17303
  8 Mo   -0.00000    0.05495   -0.16025
  9 O     2.62280    0.01827   -0.24614
 10 O    -2.62280    0.01827   -0.24614
 11 O     0.00000   -0.03296    2.20307
 12 O     0.00000    0.00706    0.02531
 13 Mo    0.00000   -0.15594   -0.03020
 14 Mo    0.00000   -0.00218   -0.02184
 15 O    -0.00295    0.01169    0.01460
 16 O     0.00295    0.01169    0.01460
 17 O     0.00000   -0.09894    0.58768
 18 O    -0.00000    0.00264   -0.03147
 19 Mo   -0.00000    0.02909    0.05160
 20 Mo   -0.00000    0.10052   -1.51746
 21 O    -0.11596    0.15322    0.24518
 22 O     0.11596    0.15322    0.24518
 23 O    -0.00000    0.02258   -0.07817
 24 O     0.00000   -0.00311    0.77425
 25 Mo    0.00000   -0.00111   -3.10818
 26 Mo    0.00000   -0.00199    2.35895
 27 O     2.47660   -0.00050   -0.42538
 28 O    -2.47660   -0.00050   -0.42538
 29 O    -0.00000    0.00628    2.32453
 30 O     0.00000   -0.01765   -2.99908
 31 Mo   -0.00000    0.25911   -0.09274
 32 Mo    0.00000   -0.01430    0.02245
 33 O     2.61391   -0.03243   -0.26526
 34 O    -2.61391   -0.03243   -0.26526
 35 O    -0.00000    0.03290    2.21860
 36 O     0.00000   -0.03025    0.04851
 37 Mo   -0.00000    0.17316   -0.07495
 38 Mo    0.00000    0.00654   -0.02511
 39 O     0.00097   -0.00839    0.01197
 40 O    -0.00097   -0.00839    0.01197
 41 O     0.00000   -0.04273    0.01084
 42 O     0.00000   -0.01291    0.01515
 43 Mo    0.00000   -0.02211    0.10267
 44 Mo    0.00000   -0.03609    0.56062
 45 O    -0.17769   -0.19399    0.10461
 46 O     0.17769   -0.19399    0.10461
 47 O     0.00000    0.00020   -0.02067
 48 O     0.00000   -0.00192    0.76785
 49 Mo   -0.00000    0.01649   -3.09151
 50 Mo   -0.00000    0.00418    2.34101
 51 O     2.47126    0.00020   -0.42695
 52 O    -2.47126    0.00020   -0.42695
 53 O    -0.00000    0.01826    2.33738
 54 O    -0.00000    0.00636   -2.99533
 55 Mo    0.00000   -0.02932    0.13026
 56 Mo    0.00000   -0.01464   -0.04304
 57 O     2.60240    0.02490   -0.27622
 58 O    -2.60240    0.02490   -0.27622
 59 O     0.00000   -0.07539    2.42866
 60 O    -0.00000    0.01630    0.04055
 61 Mo   -0.00000    0.01218   -0.03541
 62 Mo    0.00000    0.00182   -0.02313
 63 O    -0.00191    0.00225    0.00240
 64 O     0.00191    0.00225    0.00240
 65 O    -0.00000    0.05504   -0.08191
 66 O    -0.00000    0.01722    0.02127
 67 Mo   -0.00000    0.00338    0.03218
 68 Mo   -0.00000    0.08229    0.12261
 69 O    -0.02906   -0.01851    0.03128
 70 O     0.02906   -0.01851    0.03128
 71 O     0.00000   -0.01662   -0.01971
 72 N     0.00000   -1.13847   -0.58412
 73 N    -0.00000    1.10719    0.69112
 74 O     0.00000   -0.04748   -0.56128

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    4.085020   27.647051    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    5.000365   28.250275    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.104036   24.657649    ( 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  10:15:10  -2.21   +inf  -637.419775    3      1      
iter:   2  10:18:29  -3.12  -3.23  -637.443608    3      1      
iter:   3  10:21:49  -3.65  -2.75  -637.419312    3      1      
iter:   4  10:25:10  -3.94  -3.23  -637.417117    3      1      
iter:   5  10:28:30  -3.69  -3.18  -637.412292    3      1      
iter:   6  10:31:52  -4.67  -3.45  -637.409530    3      1      
iter:   7  10:35:14  -4.97  -3.94  -637.409710    2      1      
iter:   8  10:38:36  -4.84  -3.89  -637.408389    3      1      
iter:   9  10:41:58  -5.01  -3.99  -637.409214    3      1      
iter:  10  10:45:20  -5.59  -4.14  -637.408491    3      1      
iter:  11  10:48:41  -5.90  -4.12  -637.408472    2      1      
iter:  12  10:52:03  -5.85  -3.85  -637.409821    3      1      
iter:  13  10:55:25  -6.10  -3.91  -637.408703    2      1      
iter:  14  10:58:47  -6.26  -4.52  -637.408702    2      1      
iter:  15  11:02:01  -6.45  -4.61  -637.408762    2      1      
iter:  16  11:04:56  -6.78  -4.85  -637.408903    2      1      
iter:  17  11:07:35  -6.88  -4.61  -637.409040    2      1      
iter:  18  11:10:12  -6.92  -4.36  -637.408439    2      1      
iter:  19  11:12:46  -7.10  -4.27  -637.408842    2      1      
iter:  20  11:15:26  -7.33  -5.07  -637.408825    2      1      
iter:  21  11:18:07  -7.58  -5.21  -637.408809    2      1      

Converged after 21 iterations.

Dipole moment: (-59.239943, -42.729301, -0.369003) |e|*Ang

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

Kinetic:       +213.008906
Potential:     -424.962218
External:        +0.000000
XC:            -437.728213
Entropy (-ST):   -1.244828
Local:          +12.895130
--------------------------
Free energy:   -638.031223
Extrapolated:  -637.408809

Fermi level: -5.21225

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.08311    0.04792
  0   319     -5.02971    0.03084
  0   320     -5.02217    0.02889
  0   321     -5.00206    0.02420

  1   318     -5.32920    0.33914
  1   319     -5.30860    0.32170
  1   320     -5.28930    0.30384
  1   321     -5.22903    0.24083



Forces in eV/Ang:
  0 O    -0.00000    0.00702    0.78339
  1 Mo    0.00000   -0.02409   -3.07294
  2 Mo    0.00000   -0.00340    2.34902
  3 O     2.47225    0.00104   -0.42407
  4 O    -2.47225    0.00104   -0.42407
  5 O     0.00000   -0.01751    2.34299
  6 O    -0.00000    0.00138   -3.02071
  7 Mo    0.00000   -0.18154   -0.17295
  8 Mo   -0.00000    0.05501   -0.16037
  9 O     2.62275    0.01826   -0.24631
 10 O    -2.62275    0.01826   -0.24631
 11 O     0.00000   -0.03299    2.20330
 12 O     0.00000    0.00704    0.02569
 13 Mo    0.00000   -0.15577   -0.02987
 14 Mo    0.00000   -0.00218   -0.02149
 15 O    -0.00284    0.01178    0.01490
 16 O     0.00284    0.01178    0.01490
 17 O     0.00000   -0.10076    0.58812
 18 O    -0.00000    0.00239   -0.03085
 19 Mo   -0.00000    0.02915    0.04896
 20 Mo   -0.00000    0.10264   -1.52280
 21 O    -0.11531    0.15341    0.24331
 22 O     0.11531    0.15341    0.24331
 23 O    -0.00000    0.02236   -0.08046
 24 O     0.00000   -0.00312    0.77456
 25 Mo    0.00000   -0.00111   -3.10817
 26 Mo    0.00000   -0.00198    2.35896
 27 O     2.47614   -0.00049   -0.42519
 28 O    -2.47614   -0.00049   -0.42519
 29 O    -0.00000    0.00627    2.32440
 30 O     0.00000   -0.01757   -2.99931
 31 Mo   -0.00000    0.25916   -0.09271
 32 Mo    0.00000   -0.01437    0.02210
 33 O     2.61386   -0.03245   -0.26540
 34 O    -2.61386   -0.03245   -0.26540
 35 O    -0.00000    0.03293    2.21881
 36 O     0.00000   -0.03024    0.04894
 37 Mo   -0.00000    0.17356   -0.07448
 38 Mo    0.00000    0.00661   -0.02542
 39 O     0.00126   -0.00844    0.01227
 40 O    -0.00126   -0.00844    0.01227
 41 O     0.00000   -0.04470    0.01316
 42 O     0.00000   -0.01271    0.01567
 43 Mo    0.00000   -0.02231    0.10056
 44 Mo    0.00000   -0.04925    0.63735
 45 O    -0.17555   -0.19462    0.09989
 46 O     0.17555   -0.19462    0.09989
 47 O     0.00000    0.00146   -0.02450
 48 O     0.00000   -0.00192    0.76814
 49 Mo   -0.00000    0.01653   -3.09146
 50 Mo   -0.00000    0.00418    2.34103
 51 O     2.47082    0.00020   -0.42677
 52 O    -2.47082    0.00020   -0.42677
 53 O    -0.00000    0.01825    2.33734
 54 O    -0.00000    0.00630   -2.99553
 55 Mo    0.00000   -0.02931    0.13034
 56 Mo    0.00000   -0.01463   -0.04319
 57 O     2.60236    0.02490   -0.27634
 58 O    -2.60236    0.02490   -0.27634
 59 O     0.00000   -0.07538    2.42862
 60 O    -0.00000    0.01590    0.04110
 61 Mo   -0.00000    0.01337   -0.03626
 62 Mo    0.00000    0.00175   -0.02318
 63 O    -0.00148    0.00213    0.00293
 64 O     0.00148    0.00213    0.00293
 65 O    -0.00000    0.05466   -0.08133
 66 O    -0.00000    0.01695    0.02193
 67 Mo    0.00000    0.00184    0.02889
 68 Mo   -0.00000    0.08712    0.12055
 69 O    -0.03330   -0.02244    0.03559
 70 O     0.03330   -0.02244    0.03559
 71 O     0.00000   -0.01585   -0.02213
 72 N     0.00000   -1.10308   -0.53648
 73 N    -0.00000    1.09874    0.72413
 74 O     0.00000   -0.00978   -0.64812

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    4.105934   27.643397    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    5.021104   28.252857    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.102535   24.654041    ( 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  11:25:46  -2.71   +inf  -637.415067    4      1      
iter:   2  11:29:11  -3.59  -3.32  -637.462757    3      1      
iter:   3  11:32:36  -4.07  -2.81  -637.415575    3      1      
iter:   4  11:36:00  -4.41  -3.43  -637.417268    3      1      
iter:   5  11:39:26  -4.13  -3.38  -637.412977    3      1      
iter:   6  11:42:52  -5.13  -3.82  -637.413437    2      1      
iter:   7  11:46:16  -5.16  -4.10  -637.413171    3      1      
iter:   8  11:49:42  -5.22  -4.26  -637.413348    3      1      
iter:   9  11:53:08  -5.43  -4.19  -637.412654    3      1      
iter:  10  11:56:33  -5.82  -3.99  -637.413499    3      1      
iter:  11  11:59:59  -5.93  -3.96  -637.413092    3      1      
iter:  12  12:03:16  -6.30  -4.31  -637.412998    2      1      
iter:  13  12:06:15  -6.49  -4.61  -637.413135    2      1      
iter:  14  12:09:08  -6.70  -4.55  -637.413018    2      1      
iter:  15  12:12:04  -7.12  -4.89  -637.413148    2      1      
iter:  16  12:14:51  -7.02  -4.65  -637.412937    2      1      
iter:  17  12:17:02  -7.19  -4.66  -637.413081    2      1      
iter:  18  12:19:12  -7.36  -4.58  -637.413013    2      1      
iter:  19  12:21:22  -7.80  -5.17  -637.413003    2      1      

Converged after 19 iterations.

Dipole moment: (-59.239904, -42.729177, -0.362559) |e|*Ang

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

Kinetic:       +212.861417
Potential:     -424.853909
External:        +0.000000
XC:            -437.686912
Entropy (-ST):   -1.244794
Local:          +12.888798
--------------------------
Free energy:   -638.035399
Extrapolated:  -637.413003

Fermi level: -5.20615

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.07704    0.04792
  0   319     -5.02362    0.03084
  0   320     -5.01611    0.02890
  0   321     -4.99571    0.02415

  1   318     -5.32310    0.33913
  1   319     -5.30251    0.32170
  1   320     -5.28320    0.30383
  1   321     -5.22297    0.24087



Forces in eV/Ang:
  0 O    -0.00000    0.00702    0.78342
  1 Mo    0.00000   -0.02411   -3.07227
  2 Mo    0.00000   -0.00341    2.34953
  3 O     2.47241    0.00104   -0.42385
  4 O    -2.47241    0.00104   -0.42385
  5 O     0.00000   -0.01751    2.34317
  6 O    -0.00000    0.00139   -3.02030
  7 Mo    0.00000   -0.18157   -0.17297
  8 Mo   -0.00000    0.05498   -0.16009
  9 O     2.62266    0.01826   -0.24604
 10 O    -2.62266    0.01826   -0.24604
 11 O     0.00000   -0.03299    2.20327
 12 O     0.00000    0.00679    0.02553
 13 Mo    0.00000   -0.15567   -0.03006
 14 Mo    0.00000   -0.00226   -0.02170
 15 O    -0.00281    0.01181    0.01490
 16 O     0.00281    0.01181    0.01490
 17 O     0.00000   -0.10096    0.58771
 18 O    -0.00000    0.00228   -0.03093
 19 Mo   -0.00000    0.02908    0.04664
 20 Mo   -0.00000    0.10291   -1.52462
 21 O    -0.11483    0.15349    0.24317
 22 O     0.11483    0.15349    0.24317
 23 O    -0.00000    0.02275   -0.07962
 24 O     0.00000   -0.00312    0.77457
 25 Mo    0.00000   -0.00109   -3.10750
 26 Mo    0.00000   -0.00198    2.35947
 27 O     2.47631   -0.00050   -0.42497
 28 O    -2.47631   -0.00050   -0.42497
 29 O    -0.00000    0.00626    2.32458
 30 O     0.00000   -0.01759   -2.99886
 31 Mo   -0.00000    0.25918   -0.09272
 32 Mo    0.00000   -0.01436    0.02237
 33 O     2.61379   -0.03245   -0.26513
 34 O    -2.61379   -0.03245   -0.26513
 35 O    -0.00000    0.03295    2.21871
 36 O     0.00000   -0.03022    0.04877
 37 Mo   -0.00000    0.17468   -0.07405
 38 Mo    0.00000    0.00660   -0.02540
 39 O     0.00116   -0.00851    0.01213
 40 O    -0.00116   -0.00851    0.01213
 41 O     0.00000   -0.04508    0.00725
 42 O     0.00000   -0.01261    0.01582
 43 Mo    0.00000   -0.02253    0.09926
 44 Mo    0.00000   -0.05124    0.48258
 45 O    -0.17264   -0.19803    0.09876
 46 O     0.17264   -0.19803    0.09876
 47 O     0.00000    0.00050   -0.02271
 48 O     0.00000   -0.00191    0.76816
 49 Mo   -0.00000    0.01651   -3.09077
 50 Mo   -0.00000    0.00418    2.34154
 51 O     2.47098    0.00021   -0.42654
 52 O    -2.47098    0.00021   -0.42654
 53 O    -0.00000    0.01826    2.33753
 54 O    -0.00000    0.00630   -2.99512
 55 Mo    0.00000   -0.02930    0.13033
 56 Mo    0.00000   -0.01458   -0.04294
 57 O     2.60228    0.02490   -0.27608
 58 O    -2.60228    0.02490   -0.27608
 59 O     0.00000   -0.07539    2.42854
 60 O    -0.00000    0.01606    0.04096
 61 Mo   -0.00000    0.01254   -0.03620
 62 Mo    0.00000    0.00179   -0.02318
 63 O    -0.00155    0.00218    0.00279
 64 O     0.00155    0.00218    0.00279
 65 O    -0.00000    0.05436   -0.08149
 66 O    -0.00000    0.01682    0.02196
 67 Mo   -0.00000    0.00290    0.02575
 68 Mo   -0.00000    0.08822    0.11933
 69 O    -0.03137   -0.02022    0.03611
 70 O     0.03137   -0.02022    0.03611
 71 O     0.00000   -0.01561   -0.02096
 72 N     0.00000   -0.75499   -0.28908
 73 N    -0.00000    0.73407    0.41048
 74 O     0.00000   -0.00496   -0.48261

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    4.121649   27.635786    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    5.035845   28.256888    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.104962   24.644487    ( 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  12:28:24  -2.81   +inf  -637.426588    4      1      
iter:   2  12:31:45  -3.47  -3.12  -637.596299    3      1      
iter:   3  12:35:05  -3.90  -2.51  -637.422329    3      1      
iter:   4  12:38:24  -4.06  -3.58  -637.422086    3      1      
iter:   5  12:41:43  -4.11  -3.30  -637.417344    3      1      
iter:   6  12:45:02  -4.82  -3.68  -637.418099    3      1      
iter:   7  12:48:20  -4.97  -3.81  -637.416828    3      1      
iter:   8  12:51:39  -4.95  -4.08  -637.417272    3      1      
iter:   9  12:54:54  -5.17  -3.97  -637.415988    3      1      
iter:  10  12:58:08  -5.53  -3.97  -637.417025    2      1      
iter:  11  13:01:23  -5.83  -3.89  -637.416187    3      1      
iter:  12  13:04:40  -6.18  -4.20  -637.416313    2      1      
iter:  13  13:08:01  -6.34  -4.47  -637.416606    2      1      
iter:  14  13:11:04  -6.65  -4.32  -637.416323    2      1      
iter:  15  13:13:55  -6.91  -4.61  -637.416399    2      1      
iter:  16  13:16:21  -6.76  -4.70  -637.416159    3      1      
iter:  17  13:18:55  -7.13  -4.32  -637.416481    2      1      
iter:  18  13:21:23  -7.13  -4.48  -637.416311    3      1      
iter:  19  13:23:50  -7.00  -4.82  -637.416266    2      1      
iter:  20  13:26:18  -7.10  -4.77  -637.416411    2      1      
iter:  21  13:28:46  -7.39  -4.76  -637.416367    2      1      
iter:  22  13:31:14  -7.55  -4.96  -637.416403    2      1      

Converged after 22 iterations.

Dipole moment: (-59.239875, -42.729185, -0.349444) |e|*Ang

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

Kinetic:       +212.979292
Potential:     -424.963301
External:        +0.000000
XC:            -437.681270
Entropy (-ST):   -1.244558
Local:          +12.871155
--------------------------
Free energy:   -638.038682
Extrapolated:  -637.416403

Fermi level: -5.19434

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06496    0.04782
  0   319     -5.01173    0.03082
  0   320     -5.00461    0.02898
  0   321     -4.98345    0.02405

  1   318     -5.31138    0.33921
  1   319     -5.29056    0.32158
  1   320     -5.27163    0.30407
  1   321     -5.21092    0.24060



Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.78268
  1 Mo    0.00000   -0.02411   -3.07321
  2 Mo    0.00000   -0.00340    2.34710
  3 O     2.47187    0.00104   -0.42454
  4 O    -2.47187    0.00104   -0.42454
  5 O     0.00000   -0.01750    2.34273
  6 O    -0.00000    0.00138   -3.02051
  7 Mo    0.00000   -0.18160   -0.17342
  8 Mo   -0.00000    0.05488   -0.16044
  9 O     2.62256    0.01827   -0.24634
 10 O    -2.62256    0.01827   -0.24634
 11 O     0.00000   -0.03294    2.20317
 12 O     0.00000    0.00631    0.02488
 13 Mo    0.00000   -0.15570   -0.03047
 14 Mo    0.00000   -0.00239   -0.02227
 15 O    -0.00253    0.01197    0.01457
 16 O     0.00253    0.01197    0.01457
 17 O     0.00000   -0.09973    0.58648
 18 O    -0.00000    0.00216   -0.03100
 19 Mo   -0.00000    0.02855    0.04452
 20 Mo   -0.00000    0.10064   -1.52722
 21 O    -0.11415    0.15349    0.24511
 22 O     0.11415    0.15349    0.24511
 23 O    -0.00000    0.02315   -0.07367
 24 O     0.00000   -0.00311    0.77378
 25 Mo    0.00000   -0.00103   -3.10844
 26 Mo    0.00000   -0.00199    2.35702
 27 O     2.47576   -0.00048   -0.42567
 28 O    -2.47576   -0.00048   -0.42567
 29 O    -0.00000    0.00626    2.32415
 30 O     0.00000   -0.01754   -2.99908
 31 Mo   -0.00000    0.25920   -0.09319
 32 Mo    0.00000   -0.01430    0.02205
 33 O     2.61368   -0.03247   -0.26545
 34 O    -2.61368   -0.03247   -0.26545
 35 O    -0.00000    0.03300    2.21864
 36 O     0.00000   -0.03017    0.04815
 37 Mo   -0.00000    0.17685   -0.07317
 38 Mo    0.00000    0.00668   -0.02574
 39 O     0.00106   -0.00860    0.01175
 40 O    -0.00106   -0.00860    0.01175
 41 O     0.00000   -0.04438   -0.00662
 42 O     0.00000   -0.01248    0.01654
 43 Mo    0.00000   -0.02334    0.09721
 44 Mo    0.00000   -0.04288    0.04691
 45 O    -0.16774   -0.20494    0.09820
 46 O     0.16774   -0.20494    0.09820
 47 O     0.00000   -0.00287   -0.01633
 48 O     0.00000   -0.00192    0.76743
 49 Mo   -0.00000    0.01644   -3.09172
 50 Mo   -0.00000    0.00417    2.33912
 51 O     2.47042    0.00021   -0.42725
 52 O    -2.47042    0.00021   -0.42725
 53 O    -0.00000    0.01825    2.33710
 54 O    -0.00000    0.00625   -2.99534
 55 Mo    0.00000   -0.02927    0.12991
 56 Mo    0.00000   -0.01449   -0.04320
 57 O     2.60217    0.02489   -0.27640
 58 O    -2.60217    0.02489   -0.27640
 59 O     0.00000   -0.07543    2.42841
 60 O    -0.00000    0.01671    0.04023
 61 Mo   -0.00000    0.00985   -0.03528
 62 Mo    0.00000    0.00167   -0.02361
 63 O    -0.00150    0.00217    0.00236
 64 O     0.00150    0.00217    0.00236
 65 O    -0.00000    0.05391   -0.08279
 66 O    -0.00000    0.01671    0.02236
 67 Mo   -0.00000    0.00746    0.01939
 68 Mo   -0.00000    0.08716    0.11796
 69 O    -0.02408   -0.01253    0.03334
 70 O     0.02408   -0.01253    0.03334
 71 O     0.00000   -0.01534   -0.01533
 72 N     0.00000   -0.01878    0.16475
 73 N    -0.00000    0.03321   -0.03333
 74 O     0.00000   -0.02347    0.00005

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    4.106343   27.629598    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    5.017936   28.261939    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.111536   24.638481    ( 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  13:38:20  -2.79   +inf  -637.433596    3      1      
iter:   2  13:41:38  -3.10  -2.86  -638.102247    3      1      
iter:   3  13:44:55  -3.51  -2.22  -637.419684    3      1      
iter:   4  13:48:06  -4.13  -3.33  -637.416206    3      1      
iter:   5  13:51:18  -4.16  -3.59  -637.412637    3      1      
iter:   6  13:54:28  -4.36  -3.59  -637.412690    3      1      
iter:   7  13:57:37  -4.98  -3.91  -637.413087    3      1      
iter:   8  14:00:51  -5.18  -4.13  -637.412586    3      1      
iter:   9  14:04:04  -5.21  -3.99  -637.414118    3      1      
iter:  10  14:07:23  -5.55  -3.82  -637.412797    3      1      
iter:  11  14:10:42  -5.87  -4.20  -637.412730    3      1      
iter:  12  14:14:01  -6.19  -4.33  -637.412764    3      1      
iter:  13  14:17:20  -6.40  -4.47  -637.412796    2      1      
iter:  14  14:20:37  -6.44  -4.58  -637.412732    2      1      
iter:  15  14:23:45  -6.75  -4.69  -637.413142    2      1      
iter:  16  14:26:47  -6.85  -4.31  -637.412732    2      1      
iter:  17  14:29:38  -6.98  -4.84  -637.412749    2      1      
iter:  18  14:32:18  -7.32  -4.95  -637.412793    2      1      
iter:  19  14:34:49  -7.65  -5.08  -637.412750    2      1      

Converged after 19 iterations.

Dipole moment: (-59.239762, -42.729661, -0.343610) |e|*Ang

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

Kinetic:       +213.056396
Potential:     -425.042699
External:        +0.000000
XC:            -437.667218
Entropy (-ST):   -1.244710
Local:          +12.863125
--------------------------
Free energy:   -638.035105
Extrapolated:  -637.412750

Fermi level: -5.18770

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05881    0.04801
  0   319     -5.00515    0.03084
  0   320     -4.99780    0.02894
  0   321     -4.97644    0.02397

  1   318     -5.30461    0.33910
  1   319     -5.28424    0.32187
  1   320     -5.26455    0.30364
  1   321     -5.20472    0.24109



Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.78286
  1 Mo    0.00000   -0.02408   -3.07114
  2 Mo    0.00000   -0.00341    2.35066
  3 O     2.47293    0.00106   -0.42342
  4 O    -2.47293    0.00106   -0.42342
  5 O     0.00000   -0.01755    2.34289
  6 O    -0.00000    0.00136   -3.02036
  7 Mo    0.00000   -0.18151   -0.17279
  8 Mo   -0.00000    0.05480   -0.15949
  9 O     2.62284    0.01828   -0.24594
 10 O    -2.62284    0.01828   -0.24594
 11 O     0.00000   -0.03297    2.20316
 12 O     0.00000    0.00619    0.02484
 13 Mo    0.00000   -0.15588   -0.02921
 14 Mo    0.00000   -0.00255   -0.02157
 15 O    -0.00265    0.01191    0.01514
 16 O     0.00265    0.01191    0.01514
 17 O     0.00000   -0.09843    0.58780
 18 O    -0.00000    0.00217   -0.03028
 19 Mo   -0.00000    0.02911    0.04157
 20 Mo   -0.00000    0.09799   -1.53101
 21 O    -0.11435    0.15319    0.24377
 22 O     0.11435    0.15319    0.24377
 23 O    -0.00000    0.02329   -0.07416
 24 O     0.00000   -0.00311    0.77394
 25 Mo    0.00000   -0.00101   -3.10634
 26 Mo    0.00000   -0.00199    2.36058
 27 O     2.47682   -0.00049   -0.42455
 28 O    -2.47682   -0.00049   -0.42455
 29 O    -0.00000    0.00627    2.32429
 30 O     0.00000   -0.01761   -2.99885
 31 Mo   -0.00000    0.25909   -0.09244
 32 Mo    0.00000   -0.01423    0.02312
 33 O     2.61396   -0.03249   -0.26508
 34 O    -2.61396   -0.03249   -0.26508
 35 O    -0.00000    0.03300    2.21861
 36 O     0.00000   -0.03011    0.04801
 37 Mo   -0.00000    0.17818   -0.07178
 38 Mo    0.00000    0.00665   -0.02390
 39 O     0.00063   -0.00869    0.01191
 40 O    -0.00063   -0.00869    0.01191
 41 O     0.00000   -0.04253   -0.01668
 42 O     0.00000   -0.01243    0.01621
 43 Mo    0.00000   -0.02459    0.09511
 44 Mo    0.00000   -0.03142   -0.23171
 45 O    -0.16573   -0.20838    0.10021
 46 O     0.16573   -0.20838    0.10021
 47 O     0.00000   -0.00464   -0.01505
 48 O     0.00000   -0.00191    0.76761
 49 Mo   -0.00000    0.01638   -3.08965
 50 Mo   -0.00000    0.00416    2.34265
 51 O     2.47147    0.00020   -0.42613
 52 O    -2.47147    0.00020   -0.42613
 53 O    -0.00000    0.01828    2.33729
 54 O    -0.00000    0.00631   -2.99513
 55 Mo    0.00000   -0.02923    0.13049
 56 Mo    0.00000   -0.01445   -0.04231
 57 O     2.60247    0.02491   -0.27602
 58 O    -2.60247    0.02491   -0.27602
 59 O     0.00000   -0.07543    2.42848
 60 O    -0.00000    0.01718    0.04014
 61 Mo   -0.00000    0.00709   -0.03280
 62 Mo    0.00000    0.00189   -0.02235
 63 O    -0.00195    0.00244    0.00230
 64 O     0.00195    0.00244    0.00230
 65 O    -0.00000    0.05462   -0.08190
 66 O    -0.00000    0.01678    0.02247
 67 Mo   -0.00000    0.01132    0.01609
 68 Mo   -0.00000    0.08275    0.11164
 69 O    -0.01644   -0.00545    0.02824
 70 O     0.01644   -0.00545    0.02824
 71 O     0.00000   -0.01613   -0.01655
 72 N    -0.00000    0.39849    0.43999
 73 N     0.00000   -0.41031   -0.35261
 74 O     0.00000   -0.04275    0.31408

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    4.082597   27.628627    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.992989   28.264206    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.116891   24.639422    ( 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  14:41:45  -2.61   +inf  -637.453191    3      1      
iter:   2  14:45:01  -3.06  -2.84  -638.083516    3      1      
iter:   3  14:48:18  -3.45  -2.17  -637.419256    3      1      
iter:   4  14:51:35  -3.92  -3.31  -637.415776    3      1      
iter:   5  14:54:53  -4.18  -3.59  -637.412495    3      1      
iter:   6  14:58:11  -4.32  -3.79  -637.413102    3      1      
iter:   7  15:01:28  -5.11  -4.10  -637.412935    2      1      
iter:   8  15:04:45  -5.33  -4.11  -637.413526    3      1      
iter:   9  15:08:02  -5.39  -4.13  -637.412951    3      1      
iter:  10  15:11:19  -5.65  -4.36  -637.413276    2      1      
iter:  11  15:14:36  -5.99  -4.30  -637.413146    2      1      
iter:  12  15:17:53  -6.29  -4.24  -637.412856    2      1      
iter:  13  15:21:09  -6.48  -4.43  -637.412969    2      1      
iter:  14  15:24:25  -6.72  -4.74  -637.412810    2      1      
iter:  15  15:27:32  -6.74  -4.44  -637.413062    2      1      
iter:  16  15:30:33  -7.12  -4.95  -637.412997    2      1      
iter:  17  15:33:25  -7.38  -4.96  -637.412989    2      1      
iter:  18  15:35:34  -7.30  -4.75  -637.413081    2      1      
iter:  19  15:37:39  -7.70  -4.85  -637.413026    2      1      

Converged after 19 iterations.

Dipole moment: (-59.239810, -42.730224, -0.346370) |e|*Ang

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

Kinetic:       +212.774919
Potential:     -424.812653
External:        +0.000000
XC:            -437.618246
Entropy (-ST):   -1.244627
Local:          +12.865268
--------------------------
Free energy:   -638.035339
Extrapolated:  -637.413026

Fermi level: -5.19072

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06155    0.04790
  0   319     -5.00808    0.03082
  0   320     -5.00109    0.02901
  0   321     -4.97976    0.02404

  1   318     -5.30768    0.33914
  1   319     -5.28707    0.32170
  1   320     -5.26781    0.30387
  1   321     -5.20747    0.24079



Forces in eV/Ang:
  0 O    -0.00000    0.00702    0.78240
  1 Mo    0.00000   -0.02404   -3.07263
  2 Mo    0.00000   -0.00340    2.34822
  3 O     2.47233    0.00106   -0.42421
  4 O    -2.47233    0.00106   -0.42421
  5 O     0.00000   -0.01754    2.34319
  6 O    -0.00000    0.00138   -3.02015
  7 Mo    0.00000   -0.18151   -0.17264
  8 Mo   -0.00000    0.05477   -0.15966
  9 O     2.62270    0.01831   -0.24601
 10 O    -2.62270    0.01831   -0.24601
 11 O     0.00000   -0.03292    2.20330
 12 O     0.00000    0.00640    0.02500
 13 Mo    0.00000   -0.15617   -0.02948
 14 Mo    0.00000   -0.00251   -0.02188
 15 O    -0.00264    0.01192    0.01496
 16 O     0.00264    0.01192    0.01496
 17 O     0.00000   -0.09720    0.58747
 18 O    -0.00000    0.00236   -0.03043
 19 Mo   -0.00000    0.02887    0.04279
 20 Mo   -0.00000    0.09644   -1.52841
 21 O    -0.11480    0.15319    0.24485
 22 O     0.11480    0.15319    0.24485
 23 O    -0.00000    0.02294   -0.07306
 24 O     0.00000   -0.00310    0.77349
 25 Mo    0.00000   -0.00105   -3.10783
 26 Mo    0.00000   -0.00200    2.35816
 27 O     2.47622   -0.00050   -0.42534
 28 O    -2.47622   -0.00050   -0.42534
 29 O    -0.00000    0.00626    2.32447
 30 O     0.00000   -0.01756   -2.99867
 31 Mo   -0.00000    0.25914   -0.09228
 32 Mo    0.00000   -0.01420    0.02277
 33 O     2.61380   -0.03249   -0.26511
 34 O    -2.61380   -0.03249   -0.26511
 35 O    -0.00000    0.03298    2.21883
 36 O     0.00000   -0.03011    0.04798
 37 Mo   -0.00000    0.17713   -0.07265
 38 Mo    0.00000    0.00676   -0.02469
 39 O     0.00069   -0.00863    0.01197
 40 O    -0.00069   -0.00863    0.01197
 41 O     0.00000   -0.04101   -0.01351
 42 O     0.00000   -0.01256    0.01652
 43 Mo    0.00000   -0.02426    0.09519
 44 Mo    0.00000   -0.02495   -0.18966
 45 O    -0.16865   -0.20606    0.10272
 46 O     0.16865   -0.20606    0.10272
 47 O     0.00000   -0.00549   -0.01493
 48 O     0.00000   -0.00191    0.76719
 49 Mo   -0.00000    0.01639   -3.09116
 50 Mo   -0.00000    0.00417    2.34024
 51 O     2.47087    0.00021   -0.42691
 52 O    -2.47087    0.00021   -0.42691
 53 O    -0.00000    0.01827    2.33755
 54 O    -0.00000    0.00624   -2.99496
 55 Mo    0.00000   -0.02927    0.13075
 56 Mo    0.00000   -0.01447   -0.04231
 57 O     2.60234    0.02491   -0.27607
 58 O    -2.60234    0.02491   -0.27607
 59 O     0.00000   -0.07543    2.42867
 60 O    -0.00000    0.01727    0.04017
 61 Mo   -0.00000    0.00705   -0.03270
 62 Mo    0.00000    0.00174   -0.02314
 63 O    -0.00181    0.00239    0.00229
 64 O     0.00181    0.00239    0.00229
 65 O    -0.00000    0.05505   -0.08273
 66 O    -0.00000    0.01706    0.02231
 67 Mo   -0.00000    0.01207    0.01687
 68 Mo   -0.00000    0.07937    0.11300
 69 O    -0.01476   -0.00429    0.02410
 70 O     0.01476   -0.00429    0.02410
 71 O     0.00000   -0.01602   -0.01617
 72 N    -0.00000    0.52359    0.54081
 73 N     0.00000   -0.50118   -0.41097
 74 O     0.00000   -0.05220    0.25536

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    4.054891   27.628885    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.964042   28.265829    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.122201   24.640785    ( 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  15:44:36  -2.48   +inf  -637.416024    3      1      
iter:   2  15:47:50  -3.42  -3.49  -637.434093    3      1      
iter:   3  15:51:06  -3.96  -3.02  -637.415608    3      1      
iter:   4  15:54:21  -3.79  -3.28  -637.418447    3      1      
iter:   5  15:57:36  -4.00  -3.32  -637.413680    3      1      
iter:   6  16:00:51  -5.23  -3.89  -637.413347    3      1      
iter:   7  16:04:07  -5.07  -4.15  -637.413473    3      1      
iter:   8  16:07:25  -5.01  -4.09  -637.412423    3      1      
iter:   9  16:10:46  -5.28  -3.46  -637.413237    3      1      
iter:  10  16:14:08  -5.82  -4.30  -637.413152    2      1      
iter:  11  16:17:29  -6.24  -4.30  -637.413037    2      1      
iter:  12  16:20:51  -6.39  -4.20  -637.413142    3      1      
iter:  13  16:24:13  -6.35  -4.46  -637.413079    2      1      
iter:  14  16:27:30  -6.63  -4.73  -637.413087    2      1      
iter:  15  16:30:47  -6.84  -4.73  -637.412723    2      1      
iter:  16  16:34:05  -6.83  -4.38  -637.413216    2      1      
iter:  17  16:37:08  -7.20  -4.52  -637.412962    2      1      
iter:  18  16:40:06  -7.49  -4.69  -637.413057    2      1      

Converged after 18 iterations.

Dipole moment: (-59.239824, -42.730657, -0.347208) |e|*Ang

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

Kinetic:       +212.619323
Potential:     -424.685138
External:        +0.000000
XC:            -437.595447
Entropy (-ST):   -1.244600
Local:          +12.870505
--------------------------
Free energy:   -638.035357
Extrapolated:  -637.413057

Fermi level: -5.19178

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06253    0.04787
  0   319     -5.00908    0.03080
  0   320     -5.00236    0.02906
  0   321     -4.98106    0.02409

  1   318     -5.30874    0.33914
  1   319     -5.28804    0.32162
  1   320     -5.26895    0.30395
  1   321     -5.20844    0.24069



Forces in eV/Ang:
  0 O    -0.00000    0.00702    0.78190
  1 Mo    0.00000   -0.02400   -3.07349
  2 Mo    0.00000   -0.00341    2.34735
  3 O     2.47209    0.00106   -0.42469
  4 O    -2.47209    0.00106   -0.42469
  5 O     0.00000   -0.01752    2.34290
  6 O    -0.00000    0.00137   -3.02033
  7 Mo    0.00000   -0.18155   -0.17330
  8 Mo   -0.00000    0.05476   -0.16017
  9 O     2.62258    0.01832   -0.24639
 10 O    -2.62258    0.01832   -0.24639
 11 O     0.00000   -0.03288    2.20279
 12 O     0.00000    0.00663    0.02462
 13 Mo    0.00000   -0.15635   -0.03046
 14 Mo    0.00000   -0.00251   -0.02248
 15 O    -0.00257    0.01193    0.01429
 16 O     0.00257    0.01193    0.01429
 17 O     0.00000   -0.09616    0.58671
 18 O    -0.00000    0.00237   -0.03124
 19 Mo   -0.00000    0.02832    0.04463
 20 Mo   -0.00000    0.09517   -1.52515
 21 O    -0.11476    0.15310    0.24548
 22 O     0.11476    0.15310    0.24548
 23 O    -0.00000    0.02248   -0.07208
 24 O     0.00000   -0.00310    0.77300
 25 Mo    0.00000   -0.00106   -3.10867
 26 Mo    0.00000   -0.00200    2.35728
 27 O     2.47599   -0.00050   -0.42583
 28 O    -2.47599   -0.00050   -0.42583
 29 O    -0.00000    0.00626    2.32423
 30 O     0.00000   -0.01758   -2.99883
 31 Mo   -0.00000    0.25917   -0.09291
 32 Mo    0.00000   -0.01415    0.02245
 33 O     2.61365   -0.03249   -0.26548
 34 O    -2.61365   -0.03249   -0.26548
 35 O    -0.00000    0.03298    2.21819
 36 O     0.00000   -0.03012    0.04775
 37 Mo   -0.00000    0.17583   -0.07434
 38 Mo    0.00000    0.00670   -0.02552
 39 O     0.00077   -0.00860    0.01149
 40 O    -0.00077   -0.00860    0.01149
 41 O     0.00000   -0.03961   -0.01192
 42 O     0.00000   -0.01257    0.01614
 43 Mo    0.00000   -0.02358    0.09635
 44 Mo    0.00000   -0.01680   -0.11993
 45 O    -0.17146   -0.20349    0.10600
 46 O     0.17146   -0.20349    0.10600
 47 O     0.00000   -0.00555   -0.01443
 48 O     0.00000   -0.00191    0.76673
 49 Mo   -0.00000    0.01637   -3.09203
 50 Mo   -0.00000    0.00417    2.33937
 51 O     2.47064    0.00021   -0.42740
 52 O    -2.47064    0.00021   -0.42740
 53 O    -0.00000    0.01825    2.33722
 54 O    -0.00000    0.00626   -2.99511
 55 Mo    0.00000   -0.02926    0.13004
 56 Mo    0.00000   -0.01453   -0.04276
 57 O     2.60222    0.02492   -0.27645
 58 O    -2.60222    0.02492   -0.27645
 59 O     0.00000   -0.07545    2.42812
 60 O    -0.00000    0.01733    0.03967
 61 Mo   -0.00000    0.00715   -0.03337
 62 Mo    0.00000    0.00179   -0.02377
 63 O    -0.00158    0.00237    0.00177
 64 O     0.00158    0.00237    0.00177
 65 O    -0.00000    0.05574   -0.08416
 66 O    -0.00000    0.01723    0.02202
 67 Mo   -0.00000    0.01222    0.01974
 68 Mo   -0.00000    0.07574    0.11473
 69 O    -0.01285   -0.00316    0.02118
 70 O     0.01285   -0.00316    0.02118
 71 O     0.00000   -0.01656   -0.01603
 72 N    -0.00000    0.43573    0.47496
 73 N     0.00000   -0.51410   -0.42456
 74 O     0.00000   -0.06689    0.16914

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    4.048624   27.633232    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.958980   28.262249    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.120433   24.644740    ( 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  16:52:13  -3.47   +inf  -637.427005    4      1      
iter:   2  16:55:31  -3.51  -3.02  -637.745794    3      1      
iter:   3  16:58:49  -3.78  -2.37  -637.416725    3      1      
iter:   4  17:02:07  -4.36  -3.65  -637.417413    3      1      
iter:   5  17:05:23  -4.69  -3.76  -637.416320    3      1      
iter:   6  17:08:38  -4.86  -3.83  -637.416736    3      1      
iter:   7  17:11:52  -5.31  -4.05  -637.416188    3      1      
iter:   8  17:15:07  -5.59  -4.24  -637.416917    3      1      
iter:   9  17:18:22  -5.63  -3.93  -637.415856    3      1      
iter:  10  17:21:27  -6.20  -4.27  -637.416022    3      1      
iter:  11  17:24:31  -6.29  -4.53  -637.415956    3      1      
iter:  12  17:27:36  -6.67  -4.46  -637.415932    2      1      
iter:  13  17:30:41  -6.78  -4.60  -637.415992    2      1      
iter:  14  17:33:45  -6.83  -4.74  -637.415895    3      1      
iter:  15  17:36:37  -7.11  -4.68  -637.416128    2      1      
iter:  16  17:39:18  -7.42  -4.54  -637.415963    2      1      

Converged after 16 iterations.

Dipole moment: (-59.239861, -42.730823, -0.358578) |e|*Ang

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

Kinetic:       +212.761555
Potential:     -424.797839
External:        +0.000000
XC:            -437.636429
Entropy (-ST):   -1.244733
Local:          +12.879117
--------------------------
Free energy:   -638.038330
Extrapolated:  -637.415963

Fermi level: -5.20198

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.07287    0.04793
  0   319     -5.01933    0.03081
  0   320     -5.01233    0.02900
  0   321     -4.99140    0.02412

  1   318     -5.31886    0.33908
  1   319     -5.29830    0.32168
  1   320     -5.27899    0.30380
  1   321     -5.21881    0.24088



Forces in eV/Ang:
  0 O    -0.00000    0.00701    0.78273
  1 Mo    0.00000   -0.02400   -3.07250
  2 Mo    0.00000   -0.00341    2.34840
  3 O     2.47260    0.00105   -0.42468
  4 O    -2.47260    0.00105   -0.42468
  5 O     0.00000   -0.01752    2.34304
  6 O    -0.00000    0.00135   -3.01964
  7 Mo    0.00000   -0.18160   -0.17277
  8 Mo   -0.00000    0.05480   -0.16010
  9 O     2.62260    0.01830   -0.24595
 10 O    -2.62260    0.01830   -0.24595
 11 O     0.00000   -0.03290    2.20320
 12 O     0.00000    0.00677    0.02520
 13 Mo    0.00000   -0.15623   -0.03002
 14 Mo    0.00000   -0.00248   -0.02185
 15 O    -0.00268    0.01186    0.01458
 16 O     0.00268    0.01186    0.01458
 17 O     0.00000   -0.09667    0.58729
 18 O    -0.00000    0.00229   -0.03097
 19 Mo   -0.00000    0.02806    0.04516
 20 Mo   -0.00000    0.09678   -1.52325
 21 O    -0.11502    0.15314    0.24548
 22 O     0.11502    0.15314    0.24548
 23 O    -0.00000    0.02218   -0.07582
 24 O     0.00000   -0.00310    0.77387
 25 Mo    0.00000   -0.00107   -3.10766
 26 Mo    0.00000   -0.00199    2.35833
 27 O     2.47649   -0.00049   -0.42582
 28 O    -2.47649   -0.00049   -0.42582
 29 O    -0.00000    0.00626    2.32441
 30 O     0.00000   -0.01761   -2.99814
 31 Mo   -0.00000    0.25925   -0.09238
 32 Mo    0.00000   -0.01418    0.02262
 33 O     2.61366   -0.03247   -0.26504
 34 O    -2.61366   -0.03247   -0.26504
 35 O    -0.00000    0.03294    2.21870
 36 O     0.00000   -0.03013    0.04839
 37 Mo   -0.00000    0.17488   -0.07415
 38 Mo    0.00000    0.00651   -0.02494
 39 O     0.00080   -0.00855    0.01176
 40 O    -0.00080   -0.00855    0.01176
 41 O     0.00000   -0.04012   -0.00520
 42 O     0.00000   -0.01284    0.01611
 43 Mo    0.00000   -0.02294    0.09693
 44 Mo    0.00000   -0.01816    0.06233
 45 O    -0.17349   -0.20101    0.10682
 46 O     0.17349   -0.20101    0.10682
 47 O     0.00000   -0.00373   -0.01780
 48 O     0.00000   -0.00191    0.76754
 49 Mo   -0.00000    0.01638   -3.09102
 50 Mo   -0.00000    0.00417    2.34042
 51 O     2.47114    0.00020   -0.42739
 52 O    -2.47114    0.00020   -0.42739
 53 O    -0.00000    0.01825    2.33737
 54 O    -0.00000    0.00632   -2.99442
 55 Mo    0.00000   -0.02929    0.13057
 56 Mo    0.00000   -0.01457   -0.04272
 57 O     2.60223    0.02492   -0.27600
 58 O    -2.60223    0.02492   -0.27600
 59 O     0.00000   -0.07543    2.42858
 60 O    -0.00000    0.01706    0.04029
 61 Mo   -0.00000    0.00844   -0.03335
 62 Mo    0.00000    0.00201   -0.02298
 63 O    -0.00158    0.00235    0.00212
 64 O     0.00158    0.00235    0.00212
 65 O    -0.00000    0.05558   -0.08336
 66 O    -0.00000    0.01747    0.02218
 67 Mo   -0.00000    0.01033    0.02245
 68 Mo   -0.00000    0.07642    0.11645
 69 O    -0.01640   -0.00669    0.02346
 70 O     0.01640   -0.00669    0.02346
 71 O     0.00000   -0.01689   -0.01993
 72 N    -0.00000    0.08087    0.23719
 73 N     0.00000   -0.10796   -0.13950
 74 O     0.00000   -0.06947   -0.02265

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    4.063392   27.644578    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.978682   28.251888    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.110630   24.653686    ( 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  17:46:22  -2.57   +inf  -637.435335    4      1      
iter:   2  17:49:43  -3.27  -3.05  -637.502357    4      1      
iter:   3  17:53:05  -3.64  -2.66  -637.436339    3      1      
iter:   4  17:56:26  -4.06  -2.84  -637.420169    3      1      
iter:   5  17:59:46  -3.97  -3.47  -637.417379    3      1      
iter:   6  18:03:03  -4.16  -3.53  -637.414573    3      1      
iter:   7  18:06:19  -4.57  -3.79  -637.414163    3      1      
iter:   8  18:09:36  -4.70  -3.84  -637.412861    3      1      
iter:   9  18:12:53  -5.06  -3.93  -637.413115    3      1      
iter:  10  18:16:10  -5.69  -4.10  -637.412735    3      1      
iter:  11  18:19:30  -5.79  -4.18  -637.412963    3      1      
iter:  12  18:22:49  -5.95  -4.13  -637.412911    3      1      
iter:  13  18:26:08  -6.17  -4.17  -637.412534    3      1      
iter:  14  18:29:27  -6.51  -4.33  -637.412840    2      1      
iter:  15  18:32:46  -6.50  -4.37  -637.412679    2      1      
iter:  16  18:36:05  -6.63  -4.76  -637.412731    2      1      
iter:  17  18:38:58  -7.28  -4.78  -637.412681    2      1      
iter:  18  18:41:36  -7.36  -4.76  -637.412666    2      1      
iter:  19  18:44:13  -7.77  -5.03  -637.412717    2      1      

Converged after 19 iterations.

Dipole moment: (-59.239975, -42.730073, -0.367293) |e|*Ang

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

Kinetic:       +213.017319
Potential:     -424.974671
External:        +0.000000
XC:            -437.726408
Entropy (-ST):   -1.244712
Local:          +12.893399
--------------------------
Free energy:   -638.035073
Extrapolated:  -637.412717

Fermi level: -5.21084

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.08155    0.04786
  0   319     -5.02823    0.03083
  0   320     -5.02096    0.02894
  0   321     -5.00063    0.02420

  1   318     -5.32784    0.33918
  1   319     -5.30710    0.32162
  1   320     -5.28801    0.30395
  1   321     -5.22747    0.24067



Forces in eV/Ang:
  0 O    -0.00000    0.00702    0.78252
  1 Mo    0.00000   -0.02405   -3.07402
  2 Mo    0.00000   -0.00340    2.34665
  3 O     2.47200    0.00105   -0.42480
  4 O    -2.47200    0.00105   -0.42480
  5 O     0.00000   -0.01751    2.34313
  6 O    -0.00000    0.00138   -3.02059
  7 Mo    0.00000   -0.18156   -0.17301
  8 Mo   -0.00000    0.05493   -0.16037
  9 O     2.62266    0.01828   -0.24619
 10 O    -2.62266    0.01828   -0.24619
 11 O     0.00000   -0.03294    2.20334
 12 O     0.00000    0.00691    0.02541
 13 Mo    0.00000   -0.15594   -0.03051
 14 Mo    0.00000   -0.00226   -0.02235
 15 O    -0.00275    0.01183    0.01469
 16 O     0.00275    0.01183    0.01469
 17 O     0.00000   -0.09898    0.58706
 18 O    -0.00000    0.00242   -0.03161
 19 Mo   -0.00000    0.02848    0.05148
 20 Mo   -0.00000    0.10053   -1.51830
 21 O    -0.11551    0.15338    0.24603
 22 O     0.11551    0.15338    0.24603
 23 O    -0.00000    0.02217   -0.07595
 24 O     0.00000   -0.00312    0.77368
 25 Mo    0.00000   -0.00111   -3.10923
 26 Mo    0.00000   -0.00199    2.35659
 27 O     2.47589   -0.00050   -0.42592
 28 O    -2.47589   -0.00050   -0.42592
 29 O    -0.00000    0.00626    2.32456
 30 O     0.00000   -0.01757   -2.99918
 31 Mo   -0.00000    0.25919   -0.09275
 32 Mo    0.00000   -0.01429    0.02216
 33 O     2.61375   -0.03244   -0.26528
 34 O    -2.61375   -0.03244   -0.26528
 35 O    -0.00000    0.03295    2.21884
 36 O     0.00000   -0.03021    0.04866
 37 Mo   -0.00000    0.17365   -0.07493
 38 Mo    0.00000    0.00666   -0.02608
 39 O     0.00111   -0.00846    0.01210
 40 O    -0.00111   -0.00846    0.01210
 41 O     0.00000   -0.04288    0.00898
 42 O     0.00000   -0.01262    0.01563
 43 Mo    0.00000   -0.02222    0.10226
 44 Mo    0.00000   -0.03555    0.46397
 45 O    -0.17621   -0.19579    0.10369
 46 O     0.17621   -0.19579    0.10369
 47 O     0.00000   -0.00032   -0.01958
 48 O     0.00000   -0.00191    0.76730
 49 Mo   -0.00000    0.01648   -3.09254
 50 Mo   -0.00000    0.00418    2.33867
 51 O     2.47056    0.00021   -0.42750
 52 O    -2.47056    0.00021   -0.42750
 53 O    -0.00000    0.01825    2.33747
 54 O    -0.00000    0.00628   -2.99543
 55 Mo    0.00000   -0.02931    0.13030
 56 Mo    0.00000   -0.01462   -0.04308
 57 O     2.60226    0.02491   -0.27623
 58 O    -2.60226    0.02491   -0.27623
 59 O     0.00000   -0.07541    2.42874
 60 O    -0.00000    0.01639    0.04068
 61 Mo   -0.00000    0.01181   -0.03564
 62 Mo    0.00000    0.00170   -0.02394
 63 O    -0.00159    0.00216    0.00265
 64 O     0.00159    0.00216    0.00265
 65 O    -0.00000    0.05488   -0.08280
 66 O    -0.00000    0.01708    0.02171
 67 Mo   -0.00000    0.00468    0.03025
 68 Mo   -0.00000    0.08320    0.12310
 69 O    -0.02760   -0.01717    0.03139
 70 O     0.02760   -0.01717    0.03139
 71 O     0.00000   -0.01637   -0.01866
 72 N     0.00000   -0.85336   -0.38444
 73 N    -0.00000    0.88608    0.50096
 74 O     0.00000   -0.05288   -0.45621

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    4.073269   27.642092    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.988802   28.252985    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.110378   24.650455    ( 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  18:51:49  -3.30   +inf  -637.425827    3      1      
iter:   2  18:55:10  -3.40  -2.98  -637.838462    3      1      
