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

User:   hao@node501.cluster
Date:   Thu May  6 11:06:52 2021
Arch:   x86_64
Pid:    36981
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: -2748515.940735

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: 150.64 MiB
  Calculator: 1194.61 MiB
    Density: 82.88 MiB
      Arrays: 17.70 MiB
      Localized functions: 58.45 MiB
      Mixer: 6.74 MiB
    Hamiltonian: 15.37 MiB
      Arrays: 11.57 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.80 MiB
    Wavefunctions: 1096.36 MiB
      Arrays psit_nG: 528.28 MiB
      Eigensolver: 558.48 MiB
      Projections: 1.66 MiB
      Projectors: 7.94 MiB

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

Number of atoms: 76
Number of atomic orbitals: 520
Number of bands in calculation: 392
Bands to converge: occupied states only
Number of valence electrons: 646

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.627895   24.560312    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.578179   25.278067    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.181864   25.374563    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.406683   24.460190    ( 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  11:11:11  +0.95   +inf  -773.945438    3      1      
iter:   2  11:14:22  +0.14  -0.93  -730.513211    38     1      
iter:   3  11:17:31  +0.20  -1.00  -694.775016    3      1      
iter:   4  11:20:41  +0.44  -1.07  -961.977863    37     1      
iter:   5  11:23:51  -0.24  -0.85  -658.367405    4      1      
iter:   6  11:27:02  -0.22  -1.26  -656.211094    3      1      
iter:   7  11:30:11  -0.78  -1.32  -641.429748    36     1      
iter:   8  11:33:20  -1.11  -1.42  -641.974112    3      1      
iter:   9  11:36:29  -1.06  -1.43  -641.281673    3      1      
iter:  10  11:39:37  -1.24  -1.49  -640.691582    3      1      
iter:  11  11:42:47  -1.11  -1.56  -643.681652    36     1      
iter:  12  11:45:56  -1.29  -1.54  -640.045231    4      1      
iter:  13  11:49:06  -1.37  -1.85  -644.520876    3      1      
iter:  14  11:52:15  -1.64  -1.68  -640.046979    3      1      
iter:  15  11:55:24  -2.07  -2.10  -640.110113    3      1      
iter:  16  11:58:32  -2.00  -2.11  -640.228171    3      1      
iter:  17  12:01:41  -2.10  -2.10  -640.437745    4      1      
iter:  18  12:04:50  -2.43  -2.13  -639.738075    4      1      
iter:  19  12:07:59  -2.81  -2.41  -639.842158    3      1      
iter:  20  12:11:10  -2.68  -2.30  -639.732686    3      1      
iter:  21  12:14:19  -3.01  -2.52  -639.709294    3      1      
iter:  22  12:17:29  -3.52  -2.64  -639.709764    3      1      
iter:  23  12:20:38  -3.53  -2.66  -639.704926    3      1      
iter:  24  12:23:47  -3.94  -2.86  -639.702311    3      1      
iter:  25  12:26:58  -3.97  -2.93  -639.703073    2      1      
iter:  26  12:30:08  -3.89  -2.92  -639.715672    3      1      
iter:  27  12:33:17  -4.37  -3.01  -639.710927    3      1      
iter:  28  12:36:29  -4.61  -3.09  -639.705272    3      1      
iter:  29  12:39:39  -4.81  -3.21  -639.703677    3      1      
iter:  30  12:42:48  -4.59  -3.27  -639.705437    3      1      
iter:  31  12:45:58  -4.82  -3.62  -639.703920    2      1      
iter:  32  12:49:09  -5.13  -3.47  -639.706001    2      1      
iter:  33  12:52:18  -5.57  -3.83  -639.705451    2      1      
iter:  34  12:55:28  -5.60  -3.92  -639.705512    2      1      
iter:  35  12:58:37  -5.82  -3.97  -639.705384    2      1      
iter:  36  13:01:46  -6.06  -4.07  -639.705610    2      1      
iter:  37  13:04:55  -6.29  -4.14  -639.705249    2      1      
iter:  38  13:08:06  -6.17  -4.25  -639.706059    2      1      
iter:  39  13:11:15  -6.68  -4.30  -639.705820    2      1      
iter:  40  13:14:24  -6.88  -4.55  -639.705661    2      1      
iter:  41  13:17:34  -7.04  -4.77  -639.705585    2      1      
iter:  42  13:20:43  -7.23  -4.82  -639.705627    2      1      
iter:  43  13:23:53  -7.42  -4.95  -639.705617    2      1      

Converged after 43 iterations.

Dipole moment: (-59.223774, -42.127916, -0.478058) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +235.245698
Potential:     -441.317544
External:        +0.000000
XC:            -446.340280
Entropy (-ST):   -1.333922
Local:          +13.373470
--------------------------
Free energy:   -640.372578
Extrapolated:  -639.705617

Fermi level: -5.31190

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.20078    0.05504
  0   322     -5.18909    0.05034
  0   323     -5.11786    0.02791
  0   324     -5.05306    0.01553

  1   321     -5.43039    0.34037
  1   322     -5.41393    0.32668
  1   323     -5.36913    0.28413
  1   324     -5.31924    0.23038



Forces in eV/Ang:
  0 O    -0.00000    0.00470    0.79399
  1 Mo   -0.00000    0.00295   -3.08976
  2 Mo    0.00000   -0.00021    2.36161
  3 O     2.48144    0.00246   -0.42324
  4 O    -2.48144    0.00246   -0.42324
  5 O     0.00000   -0.01158    2.32210
  6 O    -0.00000    0.00390   -3.04607
  7 Mo    0.00000   -0.20866   -0.13473
  8 Mo   -0.00000    0.05435   -0.29880
  9 O     2.62164    0.00667   -0.21447
 10 O    -2.62164    0.00667   -0.21447
 11 O     0.00000   -0.03256    2.09323
 12 O    -0.00000    0.08085   -0.03414
 13 Mo   -0.00000    0.02475    0.23337
 14 Mo    0.00000   -0.00870    0.01351
 15 O     0.01636    0.00080   -0.01471
 16 O    -0.01636    0.00080   -0.01471
 17 O    -0.00000    0.25030   -0.23377
 18 O     0.00000   -0.05623   -0.04736
 19 Mo    0.00000   -0.19021   -0.12093
 20 Mo    0.00000   -0.71778   -1.17785
 21 O     0.20236   -0.05987    0.24411
 22 O    -0.20236   -0.05987    0.24411
 23 O     0.00000   -0.08797    0.27344
 24 O     0.00000   -0.00294    0.80026
 25 Mo    0.00000   -0.01319   -3.11201
 26 Mo    0.00000   -0.00150    2.35394
 27 O     2.48449   -0.00216   -0.42337
 28 O    -2.48449   -0.00216   -0.42337
 29 O    -0.00000    0.01560    2.31256
 30 O     0.00000   -0.02210   -3.00919
 31 Mo   -0.00000    0.24220   -0.07594
 32 Mo    0.00000   -0.03055   -0.24572
 33 O     2.63038   -0.02593   -0.24143
 34 O    -2.63038   -0.02593   -0.24143
 35 O    -0.00000    0.06933    2.25585
 36 O     0.00000   -0.00008   -0.10672
 37 Mo    0.00000   -0.25085    0.28209
 38 Mo    0.00000   -0.06069    0.00609
 39 O    -0.00354    0.00061   -0.01583
 40 O     0.00354    0.00061   -0.01583
 41 O    -0.00000    0.59714   -1.24383
 42 O    -0.00000    0.00327   -0.01255
 43 Mo   -0.00000    0.25007   -0.35618
 44 Mo    0.00000   -0.53664    1.06576
 45 O     0.27362   -0.12365    0.52065
 46 O    -0.27362   -0.12365    0.52065
 47 O     0.00000   -0.18401    0.29880
 48 O     0.00000    0.00034    0.79823
 49 Mo   -0.00000    0.00877   -3.09725
 50 Mo    0.00000   -0.00055    2.34268
 51 O     2.47218    0.00092   -0.42579
 52 O    -2.47218    0.00092   -0.42579
 53 O     0.00000   -0.00470    2.31740
 54 O    -0.00000    0.01394   -3.00477
 55 Mo    0.00000   -0.01427    0.13401
 56 Mo    0.00000   -0.01385   -0.32926
 57 O     2.61213    0.02024   -0.24907
 58 O    -2.61213    0.02024   -0.24907
 59 O     0.00000   -0.08562    2.38751
 60 O    -0.00000    0.04844   -0.11105
 61 Mo    0.00000   -0.23750    0.48456
 62 Mo   -0.00000    0.06158    0.02830
 63 O    -0.00499    0.01787   -0.03353
 64 O     0.00499    0.01787   -0.03353
 65 O    -0.00000    0.06609   -0.05312
 66 O    -0.00000    0.00385   -0.04902
 67 Mo   -0.00000    0.12967   -0.36752
 68 Mo   -0.00000    0.02005    0.04823
 69 O     0.39044    0.44312   -0.23443
 70 O    -0.39044    0.44312   -0.23443
 71 O    -0.00000    0.11172    0.27179
 72 O     0.00000   -0.28575   -0.99352
 73 N    -0.00000    0.93165    1.59176
 74 O     0.00000   -0.26642   -0.53775
 75 N     0.00000   -0.17113    0.70766

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.625193   24.558991    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.579344   25.280413    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.179995   25.372486    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.411560   24.456920    ( 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  14:09:44  -3.40   +inf  -639.750692    3      1      
iter:   2  14:12:53  -3.33  -2.90  -640.180495    3      1      
iter:   3  14:16:02  -3.20  -2.22  -639.999036    3      1      
iter:   4  14:19:11  -3.65  -2.40  -639.711777    2      1      
iter:   5  14:22:19  -4.26  -3.55  -639.709583    3      1      
iter:   6  14:25:28  -4.77  -3.51  -639.708706    3      1      
iter:   7  14:28:36  -5.12  -3.68  -639.709074    3      1      
iter:   8  14:31:46  -5.15  -3.91  -639.709689    3      1      
iter:   9  14:34:54  -5.20  -4.07  -639.707552    3      1      
iter:  10  14:38:02  -5.25  -3.54  -639.708875    2      1      
iter:  11  14:41:11  -5.54  -4.27  -639.709542    2      1      
iter:  12  14:44:20  -6.00  -4.23  -639.709083    2      1      
iter:  13  14:47:29  -6.22  -4.64  -639.709238    2      1      
iter:  14  14:50:38  -6.47  -4.53  -639.709111    2      1      
iter:  15  14:53:45  -6.82  -4.83  -639.708888    2      1      
iter:  16  14:56:53  -7.26  -4.69  -639.709083    2      1      
iter:  17  15:00:01  -7.35  -4.93  -639.709094    2      1      
iter:  18  15:03:08  -7.38  -5.00  -639.709021    2      1      
iter:  19  15:06:18  -7.69  -5.30  -639.709049    2      1      

Converged after 19 iterations.

Dipole moment: (-59.223918, -42.117212, -0.478351) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +235.052941
Potential:     -441.164638
External:        +0.000000
XC:            -446.312674
Entropy (-ST):   -1.334791
Local:          +13.382717
--------------------------
Free energy:   -640.376445
Extrapolated:  -639.709049

Fermi level: -5.31243

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.20125    0.05501
  0   322     -5.18942    0.05026
  0   323     -5.11815    0.02785
  0   324     -5.05354    0.01552

  1   321     -5.43099    0.34042
  1   322     -5.41435    0.32658
  1   323     -5.36913    0.28359
  1   324     -5.31926    0.22981



Forces in eV/Ang:
  0 O    -0.00000    0.00474    0.79350
  1 Mo   -0.00000    0.00282   -3.09006
  2 Mo    0.00000   -0.00024    2.36160
  3 O     2.48204    0.00246   -0.42347
  4 O    -2.48204    0.00246   -0.42347
  5 O     0.00000   -0.01155    2.32172
  6 O    -0.00000    0.00383   -3.04725
  7 Mo    0.00000   -0.20868   -0.13525
  8 Mo   -0.00000    0.05426   -0.29872
  9 O     2.62196    0.00656   -0.21433
 10 O    -2.62196    0.00656   -0.21433
 11 O     0.00000   -0.03249    2.09307
 12 O    -0.00000    0.08023   -0.03593
 13 Mo   -0.00000    0.02658    0.23402
 14 Mo    0.00000   -0.00900    0.01345
 15 O     0.01697    0.00073   -0.01490
 16 O    -0.01697    0.00073   -0.01490
 17 O    -0.00000    0.24963   -0.24009
 18 O     0.00000   -0.05605   -0.04611
 19 Mo    0.00000   -0.18759   -0.12071
 20 Mo    0.00000   -0.72255   -1.14804
 21 O     0.20162   -0.06083    0.24059
 22 O    -0.20162   -0.06083    0.24059
 23 O     0.00000   -0.08751    0.26876
 24 O     0.00000   -0.00297    0.79966
 25 Mo    0.00000   -0.01313   -3.11237
 26 Mo    0.00000   -0.00147    2.35389
 27 O     2.48509   -0.00215   -0.42362
 28 O    -2.48509   -0.00215   -0.42362
 29 O    -0.00000    0.01553    2.31219
 30 O     0.00000   -0.02208   -3.01025
 31 Mo   -0.00000    0.24229   -0.07638
 32 Mo    0.00000   -0.03062   -0.24564
 33 O     2.63082   -0.02586   -0.24153
 34 O    -2.63082   -0.02586   -0.24153
 35 O    -0.00000    0.06949    2.25642
 36 O     0.00000    0.00054   -0.10798
 37 Mo    0.00000   -0.24900    0.28550
 38 Mo    0.00000   -0.06031    0.00724
 39 O    -0.00270    0.00051   -0.01625
 40 O     0.00270    0.00051   -0.01625
 41 O    -0.00000    0.59260   -1.25152
 42 O    -0.00000    0.00459   -0.01353
 43 Mo   -0.00000    0.24576   -0.35352
 44 Mo    0.00000   -0.52544    1.05755
 45 O     0.27381   -0.12558    0.51603
 46 O    -0.27381   -0.12558    0.51603
 47 O     0.00000   -0.18267    0.30037
 48 O     0.00000    0.00034    0.79763
 49 Mo   -0.00000    0.00884   -3.09752
 50 Mo    0.00000   -0.00054    2.34261
 51 O     2.47277    0.00091   -0.42603
 52 O    -2.47277    0.00091   -0.42603
 53 O     0.00000   -0.00466    2.31731
 54 O    -0.00000    0.01399   -3.00586
 55 Mo    0.00000   -0.01440    0.13367
 56 Mo    0.00000   -0.01372   -0.33029
 57 O     2.61250    0.02027   -0.24900
 58 O    -2.61250    0.02027   -0.24900
 59 O     0.00000   -0.08572    2.38784
 60 O    -0.00000    0.04788   -0.11079
 61 Mo    0.00000   -0.23882    0.48715
 62 Mo   -0.00000    0.06117    0.02896
 63 O    -0.00447    0.01802   -0.03385
 64 O     0.00447    0.01802   -0.03385
 65 O    -0.00000    0.06597   -0.05458
 66 O    -0.00000    0.00271   -0.05100
 67 Mo   -0.00000    0.13016   -0.37124
 68 Mo   -0.00000    0.02642    0.04193
 69 O     0.39668    0.44914   -0.23948
 70 O    -0.39668    0.44914   -0.23948
 71 O    -0.00000    0.11060    0.27367
 72 O     0.00000   -0.02136   -0.76540
 73 N    -0.00000    0.64335    1.30538
 74 O     0.00000   -0.09494   -0.38644
 75 N     0.00000   -0.33967    0.60930

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.620861   24.555197    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.580871   25.289210    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.176396   25.366396    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.423503   24.446701    ( 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  15:13:21  -2.73   +inf  -639.806768    3      1      
iter:   2  15:16:30  -3.17  -2.83  -639.829987    4      1      
iter:   3  15:19:39  -2.86  -2.52  -641.130848    3      1      
iter:   4  15:22:49  -3.16  -2.03  -639.724400    3      1      
iter:   5  15:25:58  -3.59  -2.84  -639.718429    3      1      
iter:   6  15:29:07  -4.23  -3.12  -639.709114    3      1      
iter:   7  15:32:15  -4.49  -3.54  -639.707922    3      1      
iter:   8  15:35:24  -4.62  -3.51  -639.711828    3      1      
iter:   9  15:38:32  -4.64  -3.51  -639.708604    2      1      
iter:  10  15:41:40  -4.60  -3.83  -639.706779    2      1      
iter:  11  15:44:48  -5.09  -4.01  -639.708880    2      1      
iter:  12  15:47:56  -5.21  -3.85  -639.707375    2      1      
iter:  13  15:51:04  -5.48  -4.13  -639.707026    3      1      
iter:  14  15:54:12  -5.81  -3.98  -639.707411    3      1      
iter:  15  15:57:20  -6.11  -4.53  -639.707553    2      1      
iter:  16  16:00:29  -6.41  -4.52  -639.707326    2      1      
iter:  17  16:03:37  -6.70  -4.67  -639.707695    2      1      
iter:  18  16:06:45  -7.00  -4.44  -639.707550    2      1      
iter:  19  16:09:53  -6.96  -4.67  -639.707385    2      1      
iter:  20  16:13:01  -7.24  -4.92  -639.707435    2      1      
iter:  21  16:16:09  -7.67  -5.07  -639.707474    2      1      

Converged after 21 iterations.

Dipole moment: (-59.224010, -42.094410, -0.481619) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +234.821618
Potential:     -441.008229
External:        +0.000000
XC:            -446.233114
Entropy (-ST):   -1.337597
Local:          +13.381049
--------------------------
Free energy:   -640.376272
Extrapolated:  -639.707474

Fermi level: -5.31568

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.20424    0.05490
  0   322     -5.19257    0.05022
  0   323     -5.12071    0.02769
  0   324     -5.05675    0.01552

  1   321     -5.43440    0.34055
  1   322     -5.41755    0.32654
  1   323     -5.37128    0.28246
  1   324     -5.32175    0.22896



Forces in eV/Ang:
  0 O    -0.00000    0.00483    0.79403
  1 Mo   -0.00000    0.00248   -3.09007
  2 Mo    0.00000   -0.00029    2.36150
  3 O     2.48158    0.00247   -0.42339
  4 O    -2.48158    0.00247   -0.42339
  5 O     0.00000   -0.01157    2.32086
  6 O    -0.00000    0.00369   -3.04729
  7 Mo    0.00000   -0.20853   -0.13596
  8 Mo   -0.00000    0.05409   -0.29797
  9 O     2.62150    0.00634   -0.21424
 10 O    -2.62150    0.00634   -0.21424
 11 O     0.00000   -0.03217    2.09236
 12 O    -0.00000    0.07814   -0.03922
 13 Mo   -0.00000    0.02998    0.23647
 14 Mo    0.00000   -0.00962    0.01357
 15 O     0.01710    0.00045   -0.01517
 16 O    -0.01710    0.00045   -0.01517
 17 O    -0.00000    0.24966   -0.25748
 18 O     0.00000   -0.05597   -0.04469
 19 Mo    0.00000   -0.18493   -0.11629
 20 Mo    0.00000   -0.73063   -1.05898
 21 O     0.20262   -0.06542    0.23519
 22 O    -0.20262   -0.06542    0.23519
 23 O     0.00000   -0.08794    0.25900
 24 O     0.00000   -0.00303    0.79995
 25 Mo    0.00000   -0.01299   -3.11253
 26 Mo    0.00000   -0.00139    2.35376
 27 O     2.48465   -0.00212   -0.42360
 28 O    -2.48465   -0.00212   -0.42360
 29 O    -0.00000    0.01542    2.31125
 30 O     0.00000   -0.02198   -3.01025
 31 Mo   -0.00000    0.24226   -0.07667
 32 Mo    0.00000   -0.03101   -0.24502
 33 O     2.63045   -0.02574   -0.24186
 34 O    -2.63045   -0.02574   -0.24186
 35 O    -0.00000    0.06948    2.25645
 36 O     0.00000    0.00149   -0.10995
 37 Mo    0.00000   -0.24208    0.29947
 38 Mo    0.00000   -0.06046    0.01081
 39 O    -0.00210   -0.00028   -0.01806
 40 O     0.00210   -0.00028   -0.01806
 41 O    -0.00000    0.57909   -1.28400
 42 O    -0.00000    0.00661   -0.01596
 43 Mo   -0.00000    0.23916   -0.34552
 44 Mo    0.00000   -0.49241    1.03129
 45 O     0.27922   -0.13005    0.50326
 46 O    -0.27922   -0.13005    0.50326
 47 O     0.00000   -0.18045    0.30017
 48 O     0.00000    0.00032    0.79800
 49 Mo   -0.00000    0.00907   -3.09752
 50 Mo    0.00000   -0.00056    2.34236
 51 O     2.47239    0.00087   -0.42597
 52 O    -2.47239    0.00087   -0.42597
 53 O     0.00000   -0.00459    2.31705
 54 O    -0.00000    0.01412   -3.00596
 55 Mo    0.00000   -0.01472    0.13319
 56 Mo    0.00000   -0.01320   -0.33273
 57 O     2.61212    0.02034   -0.24903
 58 O    -2.61212    0.02034   -0.24903
 59 O     0.00000   -0.08569    2.38723
 60 O    -0.00000    0.04672   -0.10855
 61 Mo    0.00000   -0.24188    0.49533
 62 Mo   -0.00000    0.06107    0.03028
 63 O    -0.00421    0.01921   -0.03511
 64 O     0.00421    0.01921   -0.03511
 65 O    -0.00000    0.06529   -0.05734
 66 O    -0.00000    0.00243   -0.05497
 67 Mo   -0.00000    0.13253   -0.37379
 68 Mo   -0.00000    0.03589    0.03463
 69 O     0.41733    0.46892   -0.25311
 70 O    -0.41733    0.46892   -0.25311
 71 O    -0.00000    0.10862    0.27359
 72 O    -0.00000    0.53179   -0.25846
 73 N     0.00000   -0.00149    0.64423
 74 O    -0.00000    0.26443   -0.10400
 75 N     0.00000   -0.66441    0.44134

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.623837   24.552381    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.578384   25.299348    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.176858   25.360857    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.429041   24.438294    ( 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  16:27:33  -3.13   +inf  -639.717718    3      1      
iter:   2  16:30:42  -3.29  -2.90  -640.232719    3      1      
iter:   3  16:33:51  -3.83  -2.26  -639.750708    3      1      
iter:   4  16:37:00  -3.78  -2.85  -639.709970    3      1      
iter:   5  16:40:09  -4.21  -3.15  -639.704908    3      1      
iter:   6  16:43:18  -4.74  -3.49  -639.706398    3      1      
iter:   7  16:46:27  -5.03  -3.97  -639.707243    2      1      
iter:   8  16:49:39  -5.11  -3.97  -639.705239    2      1      
iter:   9  16:52:48  -5.32  -3.69  -639.707463    3      1      
iter:  10  16:55:58  -5.24  -3.96  -639.705502    3      1      
iter:  11  16:59:07  -5.55  -3.84  -639.706830    3      1      
iter:  12  17:02:17  -6.00  -4.25  -639.706228    2      1      
iter:  13  17:05:26  -6.23  -4.59  -639.706368    2      1      
iter:  14  17:08:35  -6.50  -4.72  -639.706202    2      1      
iter:  15  17:11:44  -6.91  -4.72  -639.706522    2      1      
iter:  16  17:14:53  -7.07  -4.55  -639.706602    2      1      
iter:  17  17:18:03  -7.15  -4.50  -639.706306    2      1      
iter:  18  17:21:12  -7.43  -4.90  -639.706315    2      1      

Converged after 18 iterations.

Dipole moment: (-59.224142, -42.089819, -0.484679) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +234.809029
Potential:     -441.017148
External:        +0.000000
XC:            -446.207773
Entropy (-ST):   -1.339791
Local:          +13.379473
--------------------------
Free energy:   -640.376211
Extrapolated:  -639.706315

Fermi level: -5.31837

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.20688    0.05488
  0   322     -5.19542    0.05028
  0   323     -5.12273    0.02752
  0   324     -5.05953    0.01553

  1   321     -5.43729    0.34071
  1   322     -5.42037    0.32665
  1   323     -5.37415    0.28265
  1   324     -5.32492    0.22950



Forces in eV/Ang:
  0 O    -0.00000    0.00489    0.79408
  1 Mo   -0.00000    0.00230   -3.08952
  2 Mo    0.00000   -0.00027    2.36151
  3 O     2.48197    0.00247   -0.42353
  4 O    -2.48197    0.00247   -0.42353
  5 O     0.00000   -0.01161    2.32027
  6 O    -0.00000    0.00359   -3.04716
  7 Mo    0.00000   -0.20843   -0.13618
  8 Mo   -0.00000    0.05386   -0.29729
  9 O     2.62139    0.00622   -0.21411
 10 O    -2.62139    0.00622   -0.21411
 11 O     0.00000   -0.03211    2.09224
 12 O    -0.00000    0.07631   -0.04045
 13 Mo   -0.00000    0.03030    0.24080
 14 Mo    0.00000   -0.01026    0.01404
 15 O     0.01702   -0.00022   -0.01536
 16 O    -0.01702   -0.00022   -0.01536
 17 O    -0.00000    0.24960   -0.26428
 18 O     0.00000   -0.05602   -0.04310
 19 Mo    0.00000   -0.18480   -0.11390
 20 Mo    0.00000   -0.71904   -1.00047
 21 O     0.20280   -0.07046    0.23116
 22 O    -0.20280   -0.07046    0.23116
 23 O     0.00000   -0.08993    0.25659
 24 O     0.00000   -0.00307    0.79988
 25 Mo    0.00000   -0.01290   -3.11210
 26 Mo    0.00000   -0.00139    2.35378
 27 O     2.48507   -0.00212   -0.42377
 28 O    -2.48507   -0.00212   -0.42377
 29 O    -0.00000    0.01533    2.31033
 30 O     0.00000   -0.02192   -3.00998
 31 Mo   -0.00000    0.24229   -0.07673
 32 Mo    0.00000   -0.03132   -0.24452
 33 O     2.63014   -0.02562   -0.24186
 34 O    -2.63014   -0.02562   -0.24186
 35 O    -0.00000    0.06955    2.25675
 36 O     0.00000    0.00195   -0.11050
 37 Mo    0.00000   -0.23349    0.31608
 38 Mo    0.00000   -0.06098    0.01515
 39 O    -0.00188   -0.00060   -0.01976
 40 O     0.00188   -0.00060   -0.01976
 41 O    -0.00000    0.56932   -1.33064
 42 O    -0.00000    0.00745   -0.01915
 43 Mo   -0.00000    0.23853   -0.34340
 44 Mo    0.00000   -0.48592    1.01341
 45 O     0.29129   -0.13148    0.49383
 46 O    -0.29129   -0.13148    0.49383
 47 O     0.00000   -0.17998    0.29886
 48 O     0.00000    0.00029    0.79803
 49 Mo   -0.00000    0.00924   -3.09698
 50 Mo    0.00000   -0.00057    2.34229
 51 O     2.47284    0.00088   -0.42608
 52 O    -2.47284    0.00088   -0.42608
 53 O     0.00000   -0.00460    2.31652
 54 O    -0.00000    0.01421   -3.00587
 55 Mo    0.00000   -0.01494    0.13298
 56 Mo    0.00000   -0.01259   -0.33371
 57 O     2.61181    0.02032   -0.24889
 58 O    -2.61181    0.02032   -0.24889
 59 O     0.00000   -0.08560    2.38722
 60 O    -0.00000    0.04686   -0.10770
 61 Mo    0.00000   -0.24497    0.50309
 62 Mo   -0.00000    0.06133    0.03137
 63 O    -0.00443    0.02042   -0.03634
 64 O     0.00443    0.02042   -0.03634
 65 O    -0.00000    0.06576   -0.05749
 66 O    -0.00000    0.00385   -0.05797
 67 Mo   -0.00000    0.13399   -0.37247
 68 Mo   -0.00000    0.03671    0.03301
 69 O     0.43245    0.48609   -0.26656
 70 O    -0.43245    0.48609   -0.26656
 71 O    -0.00000    0.10814    0.27081
 72 O    -0.00000    0.71446   -0.04597
 73 N     0.00000   -0.22194    0.27962
 74 O    -0.00000    0.35930   -0.06552
 75 N     0.00000   -0.77898    0.57520

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.633780   24.546253    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.570845   25.323156    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.179291   25.347059    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.439890   24.420598    ( 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  17:30:03  -2.41   +inf  -639.723696    3      1      
iter:   2  17:33:11  -2.97  -2.86  -640.107765    3      1      
iter:   3  17:36:20  -3.37  -2.31  -639.705064    3      1      
iter:   4  17:39:30  -3.52  -3.34  -639.698998    3      1      
iter:   5  17:42:39  -3.80  -3.12  -639.702393    3      1      
iter:   6  17:45:49  -4.10  -3.29  -639.703524    3      1      
iter:   7  17:48:58  -4.34  -3.41  -639.696563    2      1      
iter:   8  17:52:08  -4.48  -3.47  -639.696644    3      1      
iter:   9  17:55:16  -4.61  -3.70  -639.699450    2      1      
iter:  10  17:58:25  -5.00  -3.79  -639.696760    2      1      
iter:  11  18:01:35  -5.38  -3.80  -639.697378    2      1      
iter:  12  18:04:44  -5.47  -4.06  -639.697674    2      1      
iter:  13  18:07:53  -5.85  -4.23  -639.698094    2      1      
iter:  14  18:11:03  -6.25  -4.27  -639.698319    2      1      
iter:  15  18:14:12  -6.57  -4.23  -639.697466    2      1      
iter:  16  18:17:22  -6.45  -4.26  -639.698236    2      1      
iter:  17  18:20:31  -6.52  -4.30  -639.697907    2      1      
iter:  18  18:23:40  -6.72  -4.70  -639.697629    2      1      
iter:  19  18:26:50  -7.07  -4.51  -639.697926    2      1      
iter:  20  18:29:59  -7.45  -5.04  -639.697975    2      1      

Converged after 20 iterations.

Dipole moment: (-59.224457, -42.083092, -0.488487) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +234.980402
Potential:     -441.169845
External:        +0.000000
XC:            -446.213749
Entropy (-ST):   -1.343872
Local:          +13.377154
--------------------------
Free energy:   -640.369911
Extrapolated:  -639.697975

Fermi level: -5.32230

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.21102    0.05497
  0   322     -5.19922    0.05023
  0   323     -5.12491    0.02710
  0   324     -5.06354    0.01554

  1   321     -5.44187    0.34122
  1   322     -5.42428    0.32663
  1   323     -5.37959    0.28419
  1   324     -5.33041    0.23122



Forces in eV/Ang:
  0 O    -0.00000    0.00503    0.79455
  1 Mo   -0.00000    0.00198   -3.08944
  2 Mo    0.00000   -0.00019    2.36069
  3 O     2.48151    0.00247   -0.42355
  4 O    -2.48151    0.00247   -0.42355
  5 O     0.00000   -0.01173    2.31898
  6 O    -0.00000    0.00340   -3.04725
  7 Mo    0.00000   -0.20823   -0.13679
  8 Mo   -0.00000    0.05305   -0.29608
  9 O     2.62073    0.00599   -0.21396
 10 O    -2.62073    0.00599   -0.21396
 11 O     0.00000   -0.03179    2.09115
 12 O    -0.00000    0.07151   -0.04491
 13 Mo   -0.00000    0.03049    0.24952
 14 Mo    0.00000   -0.01132    0.01491
 15 O     0.01708   -0.00165   -0.01570
 16 O    -0.01708   -0.00165   -0.01570
 17 O    -0.00000    0.24875   -0.27854
 18 O     0.00000   -0.05620   -0.04095
 19 Mo    0.00000   -0.18544   -0.10800
 20 Mo    0.00000   -0.68771   -0.85985
 21 O     0.20500   -0.08192    0.22334
 22 O    -0.20500   -0.08192    0.22334
 23 O     0.00000   -0.09568    0.25406
 24 O     0.00000   -0.00315    0.80013
 25 Mo    0.00000   -0.01278   -3.11227
 26 Mo    0.00000   -0.00143    2.35288
 27 O     2.48470   -0.00214   -0.42386
 28 O    -2.48470   -0.00214   -0.42386
 29 O    -0.00000    0.01518    2.30821
 30 O     0.00000   -0.02168   -3.00975
 31 Mo   -0.00000    0.24232   -0.07689
 32 Mo    0.00000   -0.03183   -0.24386
 33 O     2.62896   -0.02529   -0.24203
 34 O    -2.62896   -0.02529   -0.24203
 35 O    -0.00000    0.06958    2.25626
 36 O     0.00000    0.00269   -0.11279
 37 Mo    0.00000   -0.21183    0.35487
 38 Mo    0.00000   -0.06210    0.02400
 39 O    -0.00115   -0.00122   -0.02345
 40 O     0.00115   -0.00122   -0.02345
 41 O    -0.00000    0.54904   -1.44099
 42 O    -0.00000    0.01001   -0.02524
 43 Mo   -0.00000    0.24038   -0.34348
 44 Mo    0.00000   -0.45060    0.98203
 45 O     0.32103   -0.13225    0.47081
 46 O    -0.32103   -0.13225    0.47081
 47 O     0.00000   -0.17851    0.29723
 48 O     0.00000    0.00021    0.79851
 49 Mo   -0.00000    0.00963   -3.09686
 50 Mo    0.00000   -0.00059    2.34124
 51 O     2.47249    0.00091   -0.42602
 52 O    -2.47249    0.00091   -0.42602
 53 O     0.00000   -0.00465    2.31526
 54 O    -0.00000    0.01428   -3.00603
 55 Mo    0.00000   -0.01531    0.13244
 56 Mo    0.00000   -0.01114   -0.33543
 57 O     2.61066    0.02023   -0.24877
 58 O    -2.61066    0.02023   -0.24877
 59 O     0.00000   -0.08553    2.38617
 60 O    -0.00000    0.04813   -0.10804
 61 Mo    0.00000   -0.25282    0.51988
 62 Mo   -0.00000    0.06153    0.03236
 63 O    -0.00382    0.02298   -0.03838
 64 O     0.00382    0.02298   -0.03838
 65 O    -0.00000    0.06596   -0.05960
 66 O    -0.00000    0.00676   -0.06362
 67 Mo   -0.00000    0.13591   -0.36779
 68 Mo   -0.00000    0.02740    0.04167
 69 O     0.45998    0.51900   -0.28959
 70 O    -0.45998    0.51900   -0.28959
 71 O    -0.00000    0.10687    0.26693
 72 O    -0.00000    0.92132    0.30518
 73 N     0.00000   -0.64876   -0.21659
 74 O    -0.00000    0.55616    0.04284
 75 N     0.00000   -0.88447    0.71627

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.644160   24.540373    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.562540   25.347075    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.182353   25.333307    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.450150   24.403828    ( 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  18:41:44  -2.42   +inf  -639.721215    3      1      
iter:   2  18:44:53  -2.76  -2.69  -640.945601    2      1      
iter:   3  18:48:02  -3.27  -2.07  -639.771889    3      1      
iter:   4  18:51:11  -3.26  -2.66  -639.692664    3      1      
iter:   5  18:54:20  -3.60  -2.88  -639.677724    3      1      
iter:   6  18:57:30  -4.09  -3.22  -639.676569    3      1      
iter:   7  19:00:38  -4.28  -3.43  -639.683442    3      1      
iter:   8  19:03:46  -4.51  -3.40  -639.676608    2      1      
iter:   9  19:06:55  -4.73  -3.64  -639.678158    2      1      
iter:  10  19:10:04  -4.70  -3.81  -639.678272    3      1      
iter:  11  19:13:13  -5.05  -3.76  -639.677459    3      1      
iter:  12  19:16:21  -5.38  -4.13  -639.677102    2      1      
iter:  13  19:19:29  -5.48  -4.30  -639.677302    2      1      
iter:  14  19:22:37  -5.84  -4.42  -639.676562    2      1      
iter:  15  19:25:46  -6.28  -4.18  -639.677651    2      1      
iter:  16  19:28:55  -6.46  -4.23  -639.677981    2      1      
iter:  17  19:32:04  -6.49  -4.08  -639.676946    2      1      
iter:  18  19:35:13  -6.76  -4.46  -639.677122    2      1      
iter:  19  19:38:21  -7.30  -4.79  -639.677195    2      1      
iter:  20  19:41:29  -7.37  -4.84  -639.676996    2      1      
iter:  21  19:44:36  -7.50  -4.87  -639.677120    2      1      

Converged after 21 iterations.

Dipole moment: (-59.224790, -42.076218, -0.493653) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +235.205692
Potential:     -441.361608
External:        +0.000000
XC:            -446.224400
Entropy (-ST):   -1.347915
Local:          +13.377154
--------------------------
Free energy:   -640.351077
Extrapolated:  -639.677120

Fermi level: -5.32716

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.21599    0.05501
  0   322     -5.20432    0.05033
  0   323     -5.12822    0.02674
  0   324     -5.06852    0.01556

  1   321     -5.44717    0.34158
  1   322     -5.42931    0.32678
  1   323     -5.38627    0.28606
  1   324     -5.33721    0.23338



Forces in eV/Ang:
  0 O    -0.00000    0.00515    0.79451
  1 Mo   -0.00000    0.00166   -3.08882
  2 Mo    0.00000   -0.00009    2.36068
  3 O     2.48191    0.00249   -0.42337
  4 O    -2.48191    0.00249   -0.42337
  5 O     0.00000   -0.01183    2.31800
  6 O    -0.00000    0.00324   -3.04665
  7 Mo    0.00000   -0.20799   -0.13663
  8 Mo   -0.00000    0.05224   -0.29406
  9 O     2.62022    0.00579   -0.21350
 10 O    -2.62022    0.00579   -0.21350
 11 O     0.00000   -0.03153    2.09059
 12 O    -0.00000    0.06616   -0.04928
 13 Mo   -0.00000    0.03181    0.25902
 14 Mo    0.00000   -0.01221    0.01530
 15 O     0.01675   -0.00305   -0.01628
 16 O    -0.01675   -0.00305   -0.01628
 17 O    -0.00000    0.24485   -0.29023
 18 O     0.00000   -0.05598   -0.03882
 19 Mo    0.00000   -0.18596   -0.10196
 20 Mo    0.00000   -0.65194   -0.72159
 21 O     0.20567   -0.09314    0.21537
 22 O    -0.20567   -0.09314    0.21537
 23 O     0.00000   -0.10153    0.25093
 24 O     0.00000   -0.00322    0.79989
 25 Mo    0.00000   -0.01264   -3.11185
 26 Mo    0.00000   -0.00150    2.35280
 27 O     2.48515   -0.00218   -0.42376
 28 O    -2.48515   -0.00218   -0.42376
 29 O    -0.00000    0.01501    2.30639
 30 O     0.00000   -0.02153   -3.00881
 31 Mo   -0.00000    0.24227   -0.07635
 32 Mo    0.00000   -0.03238   -0.24267
 33 O     2.62784   -0.02499   -0.24183
 34 O    -2.62784   -0.02499   -0.24183
 35 O    -0.00000    0.06955    2.25623
 36 O     0.00000    0.00342   -0.11440
 37 Mo    0.00000   -0.18896    0.39334
 38 Mo    0.00000   -0.06320    0.03252
 39 O    -0.00091   -0.00184   -0.02723
 40 O     0.00091   -0.00184   -0.02723
 41 O    -0.00000    0.52668   -1.54621
 42 O    -0.00000    0.01202   -0.03194
 43 Mo   -0.00000    0.24139   -0.34362
 44 Mo    0.00000   -0.42328    0.93612
 45 O     0.35074   -0.13326    0.44643
 46 O    -0.35074   -0.13326    0.44643
 47 O     0.00000   -0.17787    0.29584
 48 O     0.00000    0.00013    0.79844
 49 Mo   -0.00000    0.01003   -3.09619
 50 Mo    0.00000   -0.00060    2.34102
 51 O     2.47298    0.00094   -0.42577
 52 O    -2.47298    0.00094   -0.42577
 53 O     0.00000   -0.00471    2.31428
 54 O    -0.00000    0.01442   -3.00549
 55 Mo    0.00000   -0.01565    0.13260
 56 Mo    0.00000   -0.00967   -0.33610
 57 O     2.60960    0.02012   -0.24830
 58 O    -2.60960    0.02012   -0.24830
 59 O     0.00000   -0.08536    2.38568
 60 O    -0.00000    0.04936   -0.10883
 61 Mo    0.00000   -0.26109    0.53699
 62 Mo   -0.00000    0.06159    0.03316
 63 O    -0.00408    0.02556   -0.04073
 64 O     0.00408    0.02556   -0.04073
 65 O    -0.00000    0.06596   -0.06088
 66 O    -0.00000    0.00973   -0.06929
 67 Mo   -0.00000    0.13913   -0.36496
 68 Mo   -0.00000    0.02570    0.04365
 69 O     0.49140    0.55315   -0.31623
 70 O    -0.49140    0.55315   -0.31623
 71 O    -0.00000    0.10647    0.26225
 72 O    -0.00000    1.07467    0.65494
 73 N     0.00000   -0.90846   -0.66612
 74 O    -0.00000    0.71210    0.20009
 75 N     0.00000   -1.05854    0.82800

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   O               
            O                      
          O       NNMo             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     O O            
          O Mo   MoO               
       Mo   O  O    O   O          
        O Mo     O  Mo             
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.655293   24.535174    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.554411   25.371009    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.186056   25.320088    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.458681   24.387777    ( 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  19:52:04  -2.44   +inf  -639.670844    3      1      
iter:   2  19:55:13  -3.06  -2.99  -639.699402    3      1      
iter:   3  19:58:23  -3.11  -2.80  -640.154834    3      1      
iter:   4  20:01:33  -3.33  -2.20  -639.661572    3      1      
iter:   5  20:04:42  -3.74  -3.11  -639.648301    3      1      
iter:   6  20:07:51  -4.07  -3.30  -639.648531    3      1      
iter:   7  20:10:59  -4.36  -3.75  -639.646222    3      1      
iter:   8  20:14:08  -4.48  -3.46  -639.649715    3      1      
iter:   9  20:17:17  -4.65  -3.62  -639.646882    2      1      
iter:  10  20:20:26  -5.00  -3.94  -639.646824    3      1      
iter:  11  20:23:34  -5.41  -4.11  -639.646673    2      1      
iter:  12  20:26:43  -5.59  -4.13  -639.647300    2      1      
iter:  13  20:29:51  -5.84  -4.37  -639.646882    2      1      
iter:  14  20:33:01  -6.20  -4.43  -639.647461    2      1      
iter:  15  20:36:10  -6.56  -4.36  -639.647140    2      1      
iter:  16  20:39:19  -6.85  -4.62  -639.646741    2      1      
iter:  17  20:42:28  -6.72  -4.35  -639.646897    2      1      
iter:  18  20:45:36  -6.65  -4.49  -639.647208    2      1      
iter:  19  20:48:44  -7.53  -5.00  -639.647134    2      1      

Converged after 19 iterations.

Dipole moment: (-59.225131, -42.070418, -0.502092) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +235.286640
Potential:     -441.429004
External:        +0.000000
XC:            -446.206645
Entropy (-ST):   -1.351410
Local:          +13.377580
--------------------------
Free energy:   -640.322838
Extrapolated:  -639.647134

Fermi level: -5.33513

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.22409    0.05507
  0   322     -5.21235    0.05035
  0   323     -5.13475    0.02640
  0   324     -5.07644    0.01555

  1   321     -5.45555    0.34190
  1   322     -5.43729    0.32680
  1   323     -5.39659    0.28845
  1   324     -5.34718    0.23560



Forces in eV/Ang:
  0 O    -0.00000    0.00523    0.79488
  1 Mo   -0.00000    0.00131   -3.08752
  2 Mo    0.00000    0.00001    2.36127
  3 O     2.48214    0.00250   -0.42294
  4 O    -2.48214    0.00250   -0.42294
  5 O     0.00000   -0.01192    2.31715
  6 O    -0.00000    0.00314   -3.04628
  7 Mo    0.00000   -0.20780   -0.13667
  8 Mo   -0.00000    0.05130   -0.29203
  9 O     2.61951    0.00565   -0.21288
 10 O    -2.61951    0.00565   -0.21288
 11 O     0.00000   -0.03126    2.09016
 12 O    -0.00000    0.06075   -0.05383
 13 Mo   -0.00000    0.03371    0.26887
 14 Mo    0.00000   -0.01307    0.01684
 15 O     0.01641   -0.00430   -0.01614
 16 O    -0.01641   -0.00430   -0.01614
 17 O    -0.00000    0.23736   -0.29833
 18 O     0.00000   -0.05587   -0.03712
 19 Mo    0.00000   -0.18683   -0.09606
 20 Mo    0.00000   -0.60848   -0.57834
 21 O     0.20679   -0.10268    0.20750
 22 O    -0.20679   -0.10268    0.20750
 23 O     0.00000   -0.10705    0.24743
 24 O     0.00000   -0.00327    0.80004
 25 Mo    0.00000   -0.01246   -3.11072
 26 Mo    0.00000   -0.00155    2.35330
 27 O     2.48544   -0.00222   -0.42340
 28 O    -2.48544   -0.00222   -0.42340
 29 O    -0.00000    0.01482    2.30471
 30 O     0.00000   -0.02137   -3.00803
 31 Mo   -0.00000    0.24225   -0.07604
 32 Mo    0.00000   -0.03282   -0.24164
 33 O     2.62652   -0.02470   -0.24142
 34 O    -2.62652   -0.02470   -0.24142
 35 O    -0.00000    0.06947    2.25600
 36 O     0.00000    0.00396   -0.11604
 37 Mo    0.00000   -0.16546    0.43047
 38 Mo    0.00000   -0.06421    0.04159
 39 O    -0.00077   -0.00245   -0.03023
 40 O     0.00077   -0.00245   -0.03023
 41 O    -0.00000    0.50618   -1.65302
 42 O    -0.00000    0.01378   -0.03777
 43 Mo   -0.00000    0.24442   -0.34465
 44 Mo    0.00000   -0.38718    0.88950
 45 O     0.37975   -0.13513    0.42201
 46 O    -0.37975   -0.13513    0.42201
 47 O     0.00000   -0.17595    0.29247
 48 O     0.00000    0.00004    0.79872
 49 Mo   -0.00000    0.01042   -3.09485
 50 Mo    0.00000   -0.00063    2.34137
 51 O     2.47329    0.00097   -0.42528
 52 O    -2.47329    0.00097   -0.42528
 53 O     0.00000   -0.00476    2.31337
 54 O    -0.00000    0.01451   -3.00513
 55 Mo    0.00000   -0.01596    0.13255
 56 Mo    0.00000   -0.00821   -0.33620
 57 O     2.60837    0.01997   -0.24766
 58 O    -2.60837    0.01997   -0.24766
 59 O     0.00000   -0.08522    2.38511
 60 O    -0.00000    0.05054   -0.11025
 61 Mo    0.00000   -0.26934    0.55436
 62 Mo   -0.00000    0.06169    0.03450
 63 O    -0.00413    0.02795   -0.04216
 64 O     0.00413    0.02795   -0.04216
 65 O    -0.00000    0.06574   -0.06315
 66 O    -0.00000    0.01301   -0.07415
 67 Mo   -0.00000    0.14011   -0.35936
 68 Mo   -0.00000    0.01761    0.05314
 69 O     0.51740    0.58306   -0.33935
 70 O    -0.51740    0.58306   -0.33935
 71 O    -0.00000    0.10542    0.25615
 72 O    -0.00000    1.20313    0.97689
 73 N     0.00000   -1.30329   -1.14435
 74 O    -0.00000    0.81421    0.22485
 75 N     0.00000   -1.02086    1.06772

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   O               
            O                      
          O       NNMo             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     O O            
          O Mo   MoO               
       Mo   O  O    O   O          
        O Mo     O  Mo             
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.668364   24.535090    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.534187   25.382572    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.189862   25.299825    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.468200   24.408816    ( 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  21:02:39  -2.08   +inf  -642.215922    36     1      
iter:   2  21:05:47  -1.25  -1.90  -691.610545    36     1      
iter:   3  21:08:57  -1.58  -1.34  -641.314639    4      1      
iter:   4  21:12:06  -2.52  -1.95  -640.908685    3      1      
iter:   5  21:15:14  -2.76  -2.07  -639.818788    4      1      
iter:   6  21:18:24  -3.28  -2.53  -639.849102    3      1      
iter:   7  21:21:32  -2.95  -2.46  -639.640088    3      1      
iter:   8  21:24:41  -3.23  -3.02  -639.631993    3      1      
iter:   9  21:27:51  -3.54  -3.08  -639.667320    3      1      
iter:  10  21:31:00  -3.62  -2.82  -639.629706    3      1      
iter:  11  21:34:08  -3.86  -3.18  -639.625865    3      1      
iter:  12  21:37:18  -4.02  -3.08  -639.624987    3      1      
iter:  13  21:40:27  -4.05  -3.34  -639.629112    3      1      
iter:  14  21:43:36  -4.13  -3.37  -639.621902    3      1      
iter:  15  21:46:44  -4.52  -3.24  -639.622228    3      1      
iter:  16  21:49:53  -4.98  -3.69  -639.623351    3      1      
iter:  17  21:53:02  -5.19  -4.00  -639.622909    2      1      
iter:  18  21:56:12  -5.50  -3.98  -639.622389    3      1      
iter:  19  21:59:22  -5.80  -3.92  -639.623895    2      1      
iter:  20  22:02:32  -5.95  -4.01  -639.623555    2      1      
iter:  21  22:05:42  -6.30  -4.20  -639.623039    2      1      
iter:  22  22:08:50  -6.57  -4.37  -639.623488    2      1      
iter:  23  22:12:00  -6.56  -4.31  -639.623441    2      1      
iter:  24  22:15:09  -6.54  -4.39  -639.622829    2      1      
iter:  25  22:18:17  -6.67  -4.31  -639.623198    2      1      
iter:  26  22:21:24  -6.56  -4.85  -639.623443    2      1      
iter:  27  22:24:33  -7.04  -4.61  -639.623154    2      1      
iter:  28  22:27:39  -7.37  -4.89  -639.623070    2      1      
iter:  29  22:30:46  -7.30  -4.81  -639.623269    2      1      
iter:  30  22:33:53  -7.78  -4.95  -639.623175    2      1      

Converged after 30 iterations.

Dipole moment: (-59.224457, -42.052734, -0.418217) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +240.029975
Potential:     -445.126682
External:        +0.000000
XC:            -447.236019
Entropy (-ST):   -1.349867
Local:          +13.384484
--------------------------
Free energy:   -640.298109
Extrapolated:  -639.623175

Fermi level: -5.25457

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.14468    0.05555
  0   322     -5.13173    0.05033
  0   323     -5.05398    0.02635
  0   324     -4.99593    0.01556

  1   321     -5.37484    0.34178
  1   322     -5.35684    0.32689
  1   323     -5.32086    0.29330
  1   324     -5.26861    0.23780



Forces in eV/Ang:
  0 O    -0.00000    0.00518    0.79184
  1 Mo   -0.00000    0.00172   -3.08440
  2 Mo    0.00000    0.00026    2.36207
  3 O     2.48293    0.00247   -0.42313
  4 O    -2.48293    0.00247   -0.42313
  5 O     0.00000   -0.01196    2.31751
  6 O    -0.00000    0.00309   -3.04615
  7 Mo    0.00000   -0.20769   -0.13682
  8 Mo   -0.00000    0.05103   -0.29457
  9 O     2.61950    0.00567   -0.21284
 10 O    -2.61950    0.00567   -0.21284
 11 O     0.00000   -0.03169    2.09013
 12 O    -0.00000    0.05873   -0.05062
 13 Mo   -0.00000    0.02435    0.27634
 14 Mo    0.00000   -0.00938    0.01726
 15 O     0.01607   -0.00454   -0.01769
 16 O    -0.01607   -0.00454   -0.01769
 17 O    -0.00000    0.23239   -0.29556
 18 O     0.00000   -0.05579   -0.03857
 19 Mo    0.00000   -0.18051   -0.11702
 20 Mo    0.00000   -0.55115   -0.55072
 21 O     0.21053   -0.11104    0.20946
 22 O    -0.21053   -0.11104    0.20946
 23 O     0.00000   -0.10959    0.27930
 24 O     0.00000   -0.00329    0.79735
 25 Mo    0.00000   -0.01270   -3.10734
 26 Mo    0.00000   -0.00171    2.35376
 27 O     2.48616   -0.00226   -0.42361
 28 O    -2.48616   -0.00226   -0.42361
 29 O    -0.00000    0.01500    2.30465
 30 O     0.00000   -0.02143   -3.00746
 31 Mo   -0.00000    0.24220   -0.07598
 32 Mo    0.00000   -0.03332   -0.24701
 33 O     2.62558   -0.02426   -0.24086
 34 O    -2.62558   -0.02426   -0.24086
 35 O    -0.00000    0.06937    2.25501
 36 O     0.00000    0.00238   -0.10998
 37 Mo    0.00000   -0.15839    0.43674
 38 Mo    0.00000   -0.06334    0.03479
 39 O    -0.00181   -0.00225   -0.02943
 40 O     0.00181   -0.00225   -0.02943
 41 O    -0.00000    0.49629   -1.55085
 42 O    -0.00000    0.01541   -0.02942
 43 Mo   -0.00000    0.24253   -0.37592
 44 Mo    0.00000   -0.37392    0.93601
 45 O     0.37700   -0.10916    0.43841
 46 O    -0.37700   -0.10916    0.43841
 47 O     0.00000   -0.19727    0.33295
 48 O     0.00000    0.00000    0.79605
 49 Mo   -0.00000    0.01047   -3.09130
 50 Mo    0.00000   -0.00068    2.34209
 51 O     2.47383    0.00100   -0.42552
 52 O    -2.47383    0.00100   -0.42552
 53 O     0.00000   -0.00507    2.31304
 54 O    -0.00000    0.01461   -3.00479
 55 Mo    0.00000   -0.01588    0.13217
 56 Mo    0.00000   -0.00775   -0.33760
 57 O     2.60746    0.01980   -0.24729
 58 O    -2.60746    0.01980   -0.24729
 59 O     0.00000   -0.08511    2.38485
 60 O    -0.00000    0.05287   -0.10963
 61 Mo    0.00000   -0.26434    0.54746
 62 Mo   -0.00000    0.05817    0.03154
 63 O    -0.00393    0.02846   -0.04026
 64 O     0.00393    0.02846   -0.04026
 65 O    -0.00000    0.06175   -0.06742
 66 O    -0.00000    0.00996   -0.06647
 67 Mo   -0.00000    0.14799   -0.43757
 68 Mo   -0.00000    0.05509   -0.00019
 69 O     0.51065    0.55473   -0.28743
 70 O    -0.51065    0.55473   -0.28743
 71 O    -0.00000    0.12140    0.29129
 72 O    -0.00000    0.50164    0.41257
 73 N     0.00000   -0.57083   -0.50968
 74 O    -0.00000    2.64863    2.60704
 75 N     0.00000   -2.87108   -1.74060

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.681245   24.530213    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.524040   25.405848    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.197527   25.288890    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.471813   24.396044    ( 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  22:40:48  -2.43   +inf  -639.678944    3      1      
iter:   2  22:43:58  -2.83  -2.83  -640.301814    4      1      
iter:   3  22:47:09  -2.85  -2.14  -640.399840    3      1      
iter:   4  22:50:19  -3.37  -2.17  -639.651167    3      1      
iter:   5  22:53:28  -3.70  -2.94  -639.623305    3      1      
iter:   6  22:56:37  -4.06  -3.45  -639.620822    3      1      
iter:   7  22:59:46  -4.17  -3.57  -639.617208    3      1      
iter:   8  23:02:56  -4.54  -3.41  -639.621406    3      1      
iter:   9  23:06:05  -4.71  -3.56  -639.616197    3      1      
iter:  10  23:09:15  -4.86  -3.56  -639.616563    3      1      
iter:  11  23:12:25  -5.16  -3.58  -639.617018    2      1      
iter:  12  23:15:35  -5.45  -3.79  -639.618476    2      1      
iter:  13  23:18:44  -5.58  -4.19  -639.618325    2      1      
iter:  14  23:21:53  -6.19  -4.28  -639.618484    2      1      
iter:  15  23:25:02  -6.54  -4.22  -639.617610    2      1      
iter:  16  23:28:11  -6.53  -4.34  -639.618296    2      1      
iter:  17  23:31:20  -6.54  -4.36  -639.618318    2      1      
iter:  18  23:34:29  -6.75  -4.51  -639.618120    2      1      
iter:  19  23:37:38  -7.10  -4.79  -639.618006    2      1      
iter:  20  23:40:46  -7.39  -5.04  -639.617987    2      1      
iter:  21  23:43:54  -7.62  -5.19  -639.617881    2      1      

Converged after 21 iterations.

Dipole moment: (-59.224882, -42.053296, -0.434150) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +239.465923
Potential:     -444.679465
External:        +0.000000
XC:            -447.101715
Entropy (-ST):   -1.352750
Local:          +13.373750
--------------------------
Free energy:   -640.294256
Extrapolated:  -639.617881

Fermi level: -5.26979

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.16013    0.05564
  0   322     -5.14721    0.05043
  0   323     -5.06813    0.02610
  0   324     -5.01133    0.01559

  1   321     -5.39035    0.34201
  1   322     -5.37223    0.32704
  1   323     -5.33897    0.29616
  1   324     -5.28563    0.23979



Forces in eV/Ang:
  0 O    -0.00000    0.00522    0.79173
  1 Mo   -0.00000    0.00150   -3.08393
  2 Mo    0.00000    0.00038    2.36222
  3 O     2.48318    0.00248   -0.42286
  4 O    -2.48318    0.00248   -0.42286
  5 O     0.00000   -0.01208    2.31716
  6 O    -0.00000    0.00305   -3.04572
  7 Mo    0.00000   -0.20761   -0.13612
  8 Mo   -0.00000    0.05013   -0.29243
  9 O     2.61912    0.00559   -0.21243
 10 O    -2.61912    0.00559   -0.21243
 11 O     0.00000   -0.03163    2.09009
 12 O    -0.00000    0.05423   -0.05383
 13 Mo   -0.00000    0.02664    0.28483
 14 Mo    0.00000   -0.00995    0.01825
 15 O     0.01580   -0.00559   -0.01764
 16 O    -0.01580   -0.00559   -0.01764
 17 O    -0.00000    0.21719   -0.29780
 18 O     0.00000   -0.05570   -0.03709
 19 Mo    0.00000   -0.18106   -0.10829
 20 Mo    0.00000   -0.48548   -0.41606
 21 O     0.20917   -0.11937    0.20240
 22 O    -0.20917   -0.11937    0.20240
 23 O     0.00000   -0.11525    0.27529
 24 O     0.00000   -0.00333    0.79708
 25 Mo    0.00000   -0.01253   -3.10694
 26 Mo    0.00000   -0.00178    2.35383
 27 O     2.48644   -0.00231   -0.42339
 28 O    -2.48644   -0.00231   -0.42339
 29 O    -0.00000    0.01486    2.30351
 30 O     0.00000   -0.02137   -3.00664
 31 Mo   -0.00000    0.24222   -0.07517
 32 Mo    0.00000   -0.03359   -0.24617
 33 O     2.62461   -0.02399   -0.24053
 34 O    -2.62461   -0.02399   -0.24053
 35 O    -0.00000    0.06931    2.25504
 36 O     0.00000    0.00211   -0.11039
 37 Mo    0.00000   -0.13648    0.46778
 38 Mo    0.00000   -0.06409    0.04274
 39 O    -0.00197   -0.00270   -0.03223
 40 O     0.00197   -0.00270   -0.03223
 41 O    -0.00000    0.48355   -1.64587
 42 O    -0.00000    0.01675   -0.03524
 43 Mo   -0.00000    0.24654   -0.37636
 44 Mo    0.00000   -0.35300    0.91357
 45 O     0.40616   -0.10886    0.41462
 46 O    -0.40616   -0.10886    0.41462
 47 O     0.00000   -0.19427    0.32507
 48 O     0.00000   -0.00007    0.79593
 49 Mo   -0.00000    0.01076   -3.09075
 50 Mo    0.00000   -0.00070    2.34206
 51 O     2.47412    0.00104   -0.42518
 52 O    -2.47412    0.00104   -0.42518
 53 O     0.00000   -0.00514    2.31245
 54 O    -0.00000    0.01473   -3.00431
 55 Mo    0.00000   -0.01604    0.13272
 56 Mo    0.00000   -0.00648   -0.33636
 57 O     2.60648    0.01958   -0.24686
 58 O    -2.60648    0.01958   -0.24686
 59 O     0.00000   -0.08492    2.38485
 60 O    -0.00000    0.05411   -0.11217
 61 Mo    0.00000   -0.27173    0.56124
 62 Mo   -0.00000    0.05806    0.03189
 63 O    -0.00413    0.03042   -0.04135
 64 O     0.00413    0.03042   -0.04135
 65 O    -0.00000    0.06153   -0.06880
 66 O    -0.00000    0.01315   -0.07021
 67 Mo   -0.00000    0.14793   -0.42422
 68 Mo   -0.00000    0.04097    0.01924
 69 O     0.52442    0.57583   -0.30717
 70 O    -0.52442    0.57583   -0.30717
 71 O    -0.00000    0.11993    0.28150
 72 O    -0.00000    0.57664    0.67565
 73 N     0.00000   -0.84610   -0.86747
 74 O    -0.00000    2.44954    2.34653
 75 N     0.00000   -2.59462   -1.27915

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.693837   24.525438    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.513242   25.428861    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.205426   25.277630    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.475609   24.385035    ( 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  23:50:45  -2.44   +inf  -639.751089    3      1      
iter:   2  23:53:53  -2.54  -2.58  -642.543937    3      1      
iter:   3  23:57:02  -2.58  -1.83  -640.468808    3      1      
iter:   4  00:00:10  -3.31  -2.16  -639.648093    3      1      
iter:   5  00:03:19  -3.71  -2.90  -639.613448    3      1      
iter:   6  00:06:28  -4.02  -3.34  -639.606324    2      1      
iter:   7  00:09:37  -4.26  -3.63  -639.605701    3      1      
iter:   8  00:12:45  -4.52  -3.64  -639.603283    3      1      
iter:   9  00:15:53  -4.71  -3.61  -639.601386    2      1      
iter:  10  00:19:02  -5.26  -3.41  -639.604102    2      1      
iter:  11  00:22:10  -5.06  -3.71  -639.603655    2      1      
iter:  12  00:25:18  -5.15  -3.99  -639.601938    2      1      
iter:  13  00:28:27  -5.28  -3.77  -639.603541    3      1      
iter:  14  00:31:35  -5.87  -4.05  -639.604697    2      1      
iter:  15  00:34:43  -6.06  -3.89  -639.603815    2      1      
iter:  16  00:37:52  -6.15  -4.12  -639.603230    2      1      
iter:  17  00:41:00  -6.45  -4.59  -639.603735    2      1      
iter:  18  00:44:09  -6.58  -4.27  -639.603513    2      1      
iter:  19  00:47:18  -6.70  -4.54  -639.603362    2      1      
iter:  20  00:50:26  -7.01  -4.69  -639.603025    2      1      
iter:  21  00:53:34  -7.06  -4.47  -639.603418    2      1      
iter:  22  00:56:41  -7.43  -4.72  -639.603081    2      1      

Converged after 22 iterations.

Dipole moment: (-59.225229, -42.051149, -0.447747) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +239.063968
Potential:     -444.361564
External:        +0.000000
XC:            -446.996793
Entropy (-ST):   -1.355308
Local:          +13.368962
--------------------------
Free energy:   -640.280735
Extrapolated:  -639.603081

Fermi level: -5.28288

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.17361    0.05580
  0   322     -5.16037    0.05045
  0   323     -5.08022    0.02587
  0   324     -5.02479    0.01564

  1   321     -5.40374    0.34224
  1   322     -5.38554    0.32723
  1   323     -5.35515    0.29920
  1   324     -5.30017    0.24138



Forces in eV/Ang:
  0 O    -0.00000    0.00525    0.79240
  1 Mo   -0.00000    0.00128   -3.08421
  2 Mo    0.00000    0.00050    2.36147
  3 O     2.48306    0.00250   -0.42308
  4 O    -2.48306    0.00250   -0.42308
  5 O     0.00000   -0.01216    2.31611
  6 O    -0.00000    0.00303   -3.04623
  7 Mo    0.00000   -0.20754   -0.13585
  8 Mo   -0.00000    0.04919   -0.29068
  9 O     2.61886    0.00551   -0.21187
 10 O    -2.61886    0.00551   -0.21187
 11 O     0.00000   -0.03157    2.09032
 12 O    -0.00000    0.04967   -0.05715
 13 Mo   -0.00000    0.02970    0.29332
 14 Mo    0.00000   -0.01035    0.01984
 15 O     0.01571   -0.00651   -0.01743
 16 O    -0.01571   -0.00651   -0.01743
 17 O    -0.00000    0.19884   -0.29788
 18 O     0.00000   -0.05542   -0.03508
 19 Mo    0.00000   -0.18214   -0.10167
 20 Mo    0.00000   -0.41455   -0.28993
 21 O     0.20750   -0.12700    0.19493
 22 O    -0.20750   -0.12700    0.19493
 23 O     0.00000   -0.11998    0.27144
 24 O     0.00000   -0.00336    0.79761
 25 Mo    0.00000   -0.01239   -3.10725
 26 Mo    0.00000   -0.00185    2.35300
 27 O     2.48634   -0.00237   -0.42365
 28 O    -2.48634   -0.00237   -0.42365
 29 O    -0.00000    0.01472    2.30174
 30 O     0.00000   -0.02127   -3.00674
 31 Mo   -0.00000    0.24221   -0.07483
 32 Mo    0.00000   -0.03380   -0.24589
 33 O     2.62382   -0.02371   -0.24007
 34 O    -2.62382   -0.02371   -0.24007
 35 O    -0.00000    0.06920    2.25528
 36 O     0.00000    0.00184   -0.11043
 37 Mo    0.00000   -0.11507    0.49697
 38 Mo    0.00000   -0.06488    0.05036
 39 O    -0.00196   -0.00301   -0.03458
 40 O     0.00196   -0.00301   -0.03458
 41 O    -0.00000    0.47155   -1.72493
 42 O    -0.00000    0.01764   -0.03980
 43 Mo   -0.00000    0.25039   -0.37836
 44 Mo    0.00000   -0.33297    0.88516
 45 O     0.43182   -0.10832    0.38974
 46 O    -0.43182   -0.10832    0.38974
 47 O     0.00000   -0.19174    0.31985
 48 O     0.00000   -0.00013    0.79656
 49 Mo   -0.00000    0.01106   -3.09089
 50 Mo    0.00000   -0.00072    2.34114
 51 O     2.47403    0.00108   -0.42535
 52 O    -2.47403    0.00108   -0.42535
 53 O     0.00000   -0.00523    2.31117
 54 O    -0.00000    0.01479   -3.00470
 55 Mo    0.00000   -0.01617    0.13283
 56 Mo    0.00000   -0.00527   -0.33521
 57 O     2.60565    0.01935   -0.24626
 58 O    -2.60565    0.01935   -0.24626
 59 O     0.00000   -0.08470    2.38506
 60 O    -0.00000    0.05512   -0.11521
 61 Mo    0.00000   -0.27869    0.57415
 62 Mo   -0.00000    0.05796    0.03253
 63 O    -0.00413    0.03211   -0.04197
 64 O     0.00413    0.03211   -0.04197
 65 O    -0.00000    0.06088   -0.06930
 66 O    -0.00000    0.01607   -0.07267
 67 Mo   -0.00000    0.14861   -0.41456
 68 Mo   -0.00000    0.03079    0.03445
 69 O     0.53771    0.59480   -0.32458
 70 O    -0.53771    0.59480   -0.32458
 71 O    -0.00000    0.11874    0.27348
 72 O    -0.00000    0.65826    0.96341
 73 N     0.00000   -1.08680   -1.18827
 74 O    -0.00000    2.35485    2.23030
 75 N     0.00000   -2.33219   -1.03787

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.705989   24.520598    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.502124   25.452329    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.214799   25.267185    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.479189   24.374914    ( 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  01:03:33  -2.42   +inf  -639.979503    3      1      
iter:   2  01:06:41  -2.19  -2.35  -648.067686    33     1      
iter:   3  01:09:50  -2.25  -1.59  -641.063371    34     1      
iter:   4  01:12:59  -2.94  -2.04  -639.633606    3      1      
iter:   5  01:16:08  -3.62  -2.92  -639.610078    3      1      
iter:   6  01:19:17  -3.80  -3.07  -639.594401    3      1      
iter:   7  01:22:26  -4.13  -3.28  -639.585291    3      1      
iter:   8  01:25:35  -4.34  -3.42  -639.582818    3      1      
iter:   9  01:28:43  -4.62  -3.52  -639.585865    3      1      
iter:  10  01:31:53  -4.66  -3.51  -639.581560    3      1      
iter:  11  01:35:02  -4.88  -3.45  -639.581854    2      1      
iter:  12  01:38:11  -4.91  -3.61  -639.589265    3      1      
iter:  13  01:41:21  -5.37  -3.38  -639.584150    3      1      
iter:  14  01:44:30  -5.43  -3.88  -639.581893    2      1      
iter:  15  01:47:39  -5.60  -3.95  -639.584867    2      1      
iter:  16  01:50:48  -5.78  -3.78  -639.584151    2      1      
iter:  17  01:53:57  -6.00  -3.92  -639.582862    2      1      
iter:  18  01:57:05  -6.36  -4.55  -639.583022    2      1      
iter:  19  02:00:14  -6.59  -4.56  -639.582939    2      1      
iter:  20  02:03:22  -6.91  -4.64  -639.583019    2      1      
iter:  21  02:06:29  -7.28  -4.78  -639.582847    2      1      
iter:  22  02:09:37  -7.15  -4.61  -639.583121    2      1      
iter:  23  02:12:45  -7.41  -4.71  -639.582745    2      1      

Converged after 23 iterations.

Dipole moment: (-59.225608, -42.048202, -0.464832) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +238.404404
Potential:     -443.842978
External:        +0.000000
XC:            -446.830903
Entropy (-ST):   -1.357788
Local:          +13.365626
--------------------------
Free energy:   -640.261639
Extrapolated:  -639.582745

Fermi level: -5.29934

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.19028    0.05589
  0   322     -5.17696    0.05050
  0   323     -5.09577    0.02567
  0   324     -5.04136    0.01566

  1   321     -5.42038    0.34239
  1   322     -5.40215    0.32735
  1   323     -5.37458    0.30208
  1   324     -5.31798    0.24287



Forces in eV/Ang:
  0 O    -0.00000    0.00528    0.79285
  1 Mo   -0.00000    0.00102   -3.08412
  2 Mo    0.00000    0.00061    2.36078
  3 O     2.48299    0.00251   -0.42288
  4 O    -2.48299    0.00251   -0.42288
  5 O     0.00000   -0.01225    2.31573
  6 O    -0.00000    0.00303   -3.04621
  7 Mo    0.00000   -0.20754   -0.13561
  8 Mo   -0.00000    0.04838   -0.28866
  9 O     2.61828    0.00544   -0.21170
 10 O    -2.61828    0.00544   -0.21170
 11 O     0.00000   -0.03150    2.09041
 12 O    -0.00000    0.04549   -0.06070
 13 Mo   -0.00000    0.03315    0.29976
 14 Mo    0.00000   -0.01065    0.01960
 15 O     0.01550   -0.00727   -0.01780
 16 O    -0.01550   -0.00727   -0.01780
 17 O    -0.00000    0.17757   -0.29723
 18 O     0.00000   -0.05489   -0.03357
 19 Mo    0.00000   -0.18246   -0.09194
 20 Mo    0.00000   -0.33799   -0.16504
 21 O     0.20467   -0.13371    0.18783
 22 O    -0.20467   -0.13371    0.18783
 23 O     0.00000   -0.12426    0.26658
 24 O     0.00000   -0.00342    0.79793
 25 Mo    0.00000   -0.01218   -3.10718
 26 Mo    0.00000   -0.00188    2.35227
 27 O     2.48628   -0.00241   -0.42350
 28 O    -2.48628   -0.00241   -0.42350
 29 O    -0.00000    0.01456    2.30070
 30 O     0.00000   -0.02121   -3.00633
 31 Mo   -0.00000    0.24224   -0.07452
 32 Mo    0.00000   -0.03405   -0.24545
 33 O     2.62273   -0.02345   -0.23994
 34 O    -2.62273   -0.02345   -0.23994
 35 O    -0.00000    0.06912    2.25509
 36 O     0.00000    0.00132   -0.11065
 37 Mo    0.00000   -0.09496    0.52195
 38 Mo    0.00000   -0.06530    0.05641
 39 O    -0.00206   -0.00341   -0.03751
 40 O     0.00206   -0.00341   -0.03751
 41 O    -0.00000    0.46066   -1.79670
 42 O    -0.00000    0.01855   -0.04469
 43 Mo   -0.00000    0.25317   -0.37725
 44 Mo    0.00000   -0.31604    0.85995
 45 O     0.45610   -0.10803    0.36380
 46 O    -0.45610   -0.10803    0.36380
 47 O     0.00000   -0.18898    0.31471
 48 O     0.00000   -0.00019    0.79696
 49 Mo   -0.00000    0.01132   -3.09069
 50 Mo    0.00000   -0.00076    2.34032
 51 O     2.47399    0.00111   -0.42510
 52 O    -2.47399    0.00111   -0.42510
 53 O     0.00000   -0.00528    2.31057
 54 O    -0.00000    0.01490   -3.00454
 55 Mo    0.00000   -0.01631    0.13296
 56 Mo    0.00000   -0.00416   -0.33372
 57 O     2.60458    0.01912   -0.24603
 58 O    -2.60458    0.01912   -0.24603
 59 O     0.00000   -0.08457    2.38494
 60 O    -0.00000    0.05560   -0.11846
 61 Mo    0.00000   -0.28442    0.58483
 62 Mo   -0.00000    0.05752    0.03166
 63 O    -0.00449    0.03367   -0.04316
 64 O     0.00449    0.03367   -0.04316
 65 O    -0.00000    0.06001   -0.07061
 66 O    -0.00000    0.01859   -0.07521
 67 Mo   -0.00000    0.14922   -0.40148
 68 Mo   -0.00000    0.02167    0.05165
 69 O     0.55067    0.61270   -0.34390
 70 O    -0.55067    0.61270   -0.34390
 71 O    -0.00000    0.11750    0.26539
 72 O    -0.00000    0.73017    1.31829
 73 N     0.00000   -1.31271   -1.68407
 74 O    -0.00000    2.21145    1.98438
 75 N     0.00000   -2.14791   -0.71257

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.717443   24.516195    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.491481   25.474691    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.224851   25.256134    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.481583   24.366215    ( 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  02:19:37  -2.44   +inf  -640.138189    3      1      
iter:   2  02:22:47  -2.04  -2.26  -652.593836    37     1      
iter:   3  02:25:57  -2.10  -1.50  -641.317358    35     1      
iter:   4  02:29:07  -2.84  -2.01  -639.619361    3      1      
iter:   5  02:32:18  -3.58  -2.88  -639.585600    3      1      
iter:   6  02:35:27  -3.71  -3.02  -639.578056    3      1      
iter:   7  02:38:39  -4.05  -3.11  -639.560427    3      1      
iter:   8  02:41:47  -4.27  -3.33  -639.557634    3      1      
iter:   9  02:44:57  -4.51  -3.39  -639.558756    2      1      
iter:  10  02:48:07  -4.58  -3.65  -639.556311    2      1      
iter:  11  02:51:17  -4.85  -3.46  -639.557622    2      1      
iter:  12  02:54:27  -4.87  -3.72  -639.562753    3      1      
iter:  13  02:57:37  -5.45  -3.45  -639.559408    3      1      
iter:  14  03:00:47  -5.46  -3.80  -639.556873    2      1      
iter:  15  03:03:57  -5.42  -3.91  -639.559942    2      1      
iter:  16  03:07:07  -5.77  -3.75  -639.559348    2      1      
iter:  17  03:10:16  -5.98  -3.83  -639.557909    2      1      
iter:  18  03:13:24  -6.13  -4.41  -639.557997    2      1      
iter:  19  03:16:33  -6.40  -4.50  -639.557873    2      1      
iter:  20  03:19:42  -6.84  -4.61  -639.557728    2      1      
iter:  21  03:22:50  -6.77  -4.72  -639.558268    2      1      
iter:  22  03:25:59  -7.13  -4.43  -639.557563    2      1      
iter:  23  03:29:07  -7.64  -4.52  -639.557816    2      1      

Converged after 23 iterations.

Dipole moment: (-59.225948, -42.044321, -0.480738) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +237.720598
Potential:     -443.302492
External:        +0.000000
XC:            -446.659346
Entropy (-ST):   -1.359437
Local:          +13.363142
--------------------------
Free energy:   -640.237535
Extrapolated:  -639.557816

Fermi level: -5.31536

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.20654    0.05599
  0   322     -5.19242    0.05029
  0   323     -5.11081    0.02545
  0   324     -5.05705    0.01561

  1   321     -5.43670    0.34262
  1   322     -5.41773    0.32698
  1   323     -5.39369    0.30506
  1   324     -5.33452    0.24345



Forces in eV/Ang:
  0 O    -0.00000    0.00530    0.79389
  1 Mo    0.00000    0.00083   -3.08505
  2 Mo    0.00000    0.00071    2.35817
  3 O     2.48202    0.00252   -0.42363
  4 O    -2.48202    0.00252   -0.42363
  5 O     0.00000   -0.01223    2.31408
  6 O    -0.00000    0.00307   -3.04694
  7 Mo    0.00000   -0.20758   -0.13615
  8 Mo   -0.00000    0.04753   -0.28771
  9 O     2.61740    0.00542   -0.21220
 10 O    -2.61740    0.00542   -0.21220
 11 O     0.00000   -0.03140    2.08961
 12 O    -0.00000    0.04239   -0.06461
 13 Mo   -0.00000    0.03639    0.30338
 14 Mo    0.00000   -0.01084    0.01898
 15 O     0.01551   -0.00784   -0.01826
 16 O    -0.01551   -0.00784   -0.01826
 17 O    -0.00000    0.15474   -0.29586
 18 O     0.00000   -0.05455   -0.03320
 19 Mo    0.00000   -0.18365   -0.08473
 20 Mo    0.00000   -0.26128   -0.05188
 21 O     0.20327   -0.13850    0.17978
 22 O    -0.20327   -0.13850    0.17978
 23 O     0.00000   -0.12779    0.26150
 24 O     0.00000   -0.00346    0.79884
 25 Mo    0.00000   -0.01201   -3.10808
 26 Mo    0.00000   -0.00195    2.34956
 27 O     2.48531   -0.00246   -0.42429
 28 O    -2.48531   -0.00246   -0.42429
 29 O    -0.00000    0.01437    2.29851
 30 O     0.00000   -0.02117   -3.00677
 31 Mo   -0.00000    0.24230   -0.07511
 32 Mo    0.00000   -0.03414   -0.24591
 33 O     2.62144   -0.02322   -0.24044
 34 O    -2.62144   -0.02322   -0.24044
 35 O    -0.00000    0.06905    2.25446
 36 O     0.00000    0.00017   -0.11137
 37 Mo    0.00000   -0.07626    0.54267
 38 Mo    0.00000   -0.06556    0.06035
 39 O    -0.00208   -0.00382   -0.04039
 40 O     0.00208   -0.00382   -0.04039
 41 O    -0.00000    0.45414   -1.86146
 42 O    -0.00000    0.01955   -0.04831
 43 Mo   -0.00000    0.25669   -0.37802
 44 Mo    0.00000   -0.30758    0.83230
 45 O     0.47871   -0.10841    0.33856
 46 O    -0.47871   -0.10841    0.33856
 47 O     0.00000   -0.18623    0.30839
 48 O     0.00000   -0.00024    0.79798
 49 Mo   -0.00000    0.01153   -3.09147
 50 Mo    0.00000   -0.00075    2.33754
 51 O     2.47304    0.00114   -0.42582
 52 O    -2.47304    0.00114   -0.42582
 53 O     0.00000   -0.00535    2.30872
 54 O    -0.00000    0.01498   -3.00514
 55 Mo    0.00000   -0.01643    0.13238
 56 Mo    0.00000   -0.00324   -0.33277
 57 O     2.60322    0.01888   -0.24646
 58 O    -2.60322    0.01888   -0.24646
 59 O     0.00000   -0.08446    2.38431
 60 O    -0.00000    0.05621   -0.12241
 61 Mo    0.00000   -0.28974    0.59303
 62 Mo   -0.00000    0.05713    0.02943
 63 O    -0.00428    0.03493   -0.04413
 64 O     0.00428    0.03493   -0.04413
 65 O    -0.00000    0.05888   -0.07315
 66 O    -0.00000    0.02083   -0.07658
 67 Mo   -0.00000    0.14908   -0.39030
 68 Mo   -0.00000    0.01204    0.07187
 69 O     0.55928    0.62674   -0.36080
 70 O    -0.55928    0.62674   -0.36080
 71 O    -0.00000    0.11673    0.25697
 72 O    -0.00000    0.84044    1.65609
 73 N     0.00000   -1.54468   -2.07527
 74 O    -0.00000    2.01455    1.78391
 75 N     0.00000   -1.96224   -0.41632

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.722076   24.522293    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.490066   25.480849    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.230256   25.252607    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.462093   24.373478    ( 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  03:36:01  -2.65   +inf  -639.760908    3      1      
iter:   2  03:39:11  -2.59  -2.56  -642.684250    3      1      
iter:   3  03:42:20  -2.83  -1.81  -639.765203    4      1      
iter:   4  03:45:31  -3.41  -2.53  -639.609436    3      1      
iter:   5  03:48:41  -3.81  -3.25  -639.599289    3      1      
iter:   6  03:51:50  -4.17  -3.60  -639.600996    3      1      
iter:   7  03:54:59  -4.47  -3.57  -639.596249    2      1      
iter:   8  03:58:08  -4.73  -3.57  -639.596526    2      1      
iter:   9  04:01:17  -4.76  -3.69  -639.597259    3      1      
iter:  10  04:04:26  -4.80  -3.67  -639.597732    3      1      
iter:  11  04:07:34  -4.97  -3.93  -639.596073    3      1      
iter:  12  04:10:41  -5.28  -3.90  -639.598098    2      1      
iter:  13  04:13:50  -5.65  -3.91  -639.597841    2      1      
iter:  14  04:16:59  -5.72  -4.04  -639.596543    2      1      
iter:  15  04:20:07  -6.13  -4.32  -639.596810    2      1      
iter:  16  04:23:16  -6.55  -4.52  -639.596959    2      1      
iter:  17  04:26:23  -6.66  -4.67  -639.596468    2      1      
iter:  18  04:29:32  -6.80  -4.40  -639.596964    2      1      
iter:  19  04:32:40  -7.20  -4.74  -639.596989    2      1      
iter:  20  04:35:50  -7.43  -4.86  -639.596776    2      1      

Converged after 20 iterations.

Dipole moment: (-59.225811, -42.061141, -0.487890) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +236.674688
Potential:     -442.493153
External:        +0.000000
XC:            -446.470734
Entropy (-ST):   -1.358284
Local:          +13.371565
--------------------------
Free energy:   -640.275917
Extrapolated:  -639.596776

Fermi level: -5.32172

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.21301    0.05604
  0   322     -5.19897    0.05036
  0   323     -5.11764    0.02555
  0   324     -5.06334    0.01560

  1   321     -5.44302    0.34259
  1   322     -5.42409    0.32697
  1   323     -5.40082    0.30580
  1   324     -5.34114    0.24373



Forces in eV/Ang:
  0 O    -0.00000    0.00525    0.79349
  1 Mo   -0.00000    0.00160   -3.08421
  2 Mo    0.00000    0.00076    2.36186
  3 O     2.48272    0.00251   -0.42269
  4 O    -2.48272    0.00251   -0.42269
  5 O     0.00000   -0.01231    2.31612
  6 O    -0.00000    0.00319   -3.04657
  7 Mo    0.00000   -0.20766   -0.13603
  8 Mo   -0.00000    0.04765   -0.29051
  9 O     2.61806    0.00583   -0.21226
 10 O    -2.61806    0.00583   -0.21226
 11 O     0.00000   -0.03175    2.08992
 12 O    -0.00000    0.04655   -0.05935
 13 Mo   -0.00000    0.02771    0.29774
 14 Mo    0.00000   -0.00962    0.01970
 15 O     0.01589   -0.00769   -0.01755
 16 O    -0.01589   -0.00769   -0.01755
 17 O    -0.00000    0.15154   -0.26851
 18 O     0.00000   -0.05598   -0.03472
 19 Mo    0.00000   -0.18627   -0.08193
 20 Mo    0.00000   -0.20287   -0.03203
 21 O     0.19574   -0.13354    0.18023
 22 O    -0.19574   -0.13354    0.18023
 23 O     0.00000   -0.12910    0.26421
 24 O     0.00000   -0.00329    0.79878
 25 Mo    0.00000   -0.01249   -3.10708
 26 Mo    0.00000   -0.00207    2.35333
 27 O     2.48603   -0.00247   -0.42330
 28 O    -2.48603   -0.00247   -0.42330
 29 O    -0.00000    0.01459    2.30025
 30 O     0.00000   -0.02138   -3.00655
 31 Mo   -0.00000    0.24240   -0.07529
 32 Mo    0.00000   -0.03362   -0.24760
 33 O     2.62225   -0.02337   -0.24012
 34 O    -2.62225   -0.02337   -0.24012
 35 O    -0.00000    0.06904    2.25445
 36 O     0.00000   -0.00300   -0.10839
 37 Mo    0.00000   -0.07647    0.53576
 38 Mo    0.00000   -0.06594    0.05980
 39 O    -0.00307   -0.00392   -0.03954
 40 O     0.00307   -0.00392   -0.03954
 41 O    -0.00000    0.48965   -1.86202
 42 O    -0.00000    0.01866   -0.04827
 43 Mo   -0.00000    0.26190   -0.38138
 44 Mo    0.00000   -0.45783    0.81749
 45 O     0.48150   -0.10407    0.34000
 46 O    -0.48150   -0.10407    0.34000
 47 O     0.00000   -0.18447    0.30322
 48 O     0.00000   -0.00028    0.79809
 49 Mo   -0.00000    0.01126   -3.09085
 50 Mo    0.00000   -0.00074    2.34135
 51 O     2.47368    0.00118   -0.42487
 52 O    -2.47368    0.00118   -0.42487
 53 O     0.00000   -0.00550    2.30958
 54 O    -0.00000    0.01486   -3.00481
 55 Mo    0.00000   -0.01612    0.13231
 56 Mo    0.00000   -0.00374   -0.33064
 57 O     2.60384    0.01862   -0.24653
 58 O    -2.60384    0.01862   -0.24653
 59 O     0.00000   -0.08447    2.38500
 60 O    -0.00000    0.06067   -0.12544
 61 Mo    0.00000   -0.28904    0.58717
 62 Mo   -0.00000    0.05702    0.02727
 63 O    -0.00413    0.03474   -0.04331
 64 O     0.00413    0.03474   -0.04331
 65 O    -0.00000    0.05720   -0.06965
 66 O    -0.00000    0.02061   -0.07250
 67 Mo   -0.00000    0.14716   -0.37521
 68 Mo    0.00000   -0.00366    0.09925
 69 O     0.52125    0.60487   -0.34642
 70 O    -0.52125    0.60487   -0.34642
 71 O    -0.00000    0.11715    0.25079
 72 O    -0.00000    0.67265    1.48451
 73 N     0.00000   -1.38970   -1.97290
 74 O    -0.00000    1.56270    1.29170
 75 N     0.00000   -1.40662   -0.07369

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.729563   24.521222    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.480787   25.497233    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.241554   25.244783    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.456458   24.374660    ( 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  05:04:57  -2.65   +inf  -639.876966    3      1      
iter:   2  05:08:08  -2.33  -2.42  -645.666671    37     1      
iter:   3  05:11:18  -2.41  -1.67  -640.544912    3      1      
iter:   4  05:14:27  -3.15  -2.14  -639.636583    3      1      
iter:   5  05:17:36  -3.81  -2.97  -639.618344    3      1      
iter:   6  05:20:47  -3.89  -3.09  -639.603714    3      1      
iter:   7  05:23:56  -4.26  -3.28  -639.593943    3      1      
iter:   8  05:27:05  -4.47  -3.50  -639.592239    3      1      
iter:   9  05:30:13  -4.80  -3.57  -639.593812    3      1      
iter:  10  05:33:23  -4.87  -3.63  -639.591463    3      1      
iter:  11  05:36:32  -5.12  -3.52  -639.591998    2      1      
iter:  12  05:39:41  -5.20  -3.74  -639.596578    3      1      
iter:  13  05:42:50  -5.69  -3.56  -639.593254    3      1      
iter:  14  05:45:59  -5.71  -4.11  -639.591950    2      1      
iter:  15  05:49:08  -5.89  -4.05  -639.594728    2      1      
iter:  16  05:52:17  -6.04  -3.82  -639.593758    2      1      
iter:  17  05:55:25  -6.22  -4.04  -639.592796    2      1      
iter:  18  05:58:34  -6.57  -4.66  -639.592928    2      1      
iter:  19  06:01:43  -6.91  -4.73  -639.592868    2      1      
iter:  20  06:04:51  -7.30  -4.79  -639.592889    2      1      
iter:  21  06:07:59  -7.24  -4.91  -639.593019    2      1      
iter:  22  06:11:08  -7.47  -4.90  -639.593014    2      1      

Converged after 22 iterations.

Dipole moment: (-59.225927, -42.062973, -0.499350) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +235.725933
Potential:     -441.755478
External:        +0.000000
XC:            -446.254122
Entropy (-ST):   -1.358596
Local:          +13.369951
--------------------------
Free energy:   -640.272312
Extrapolated:  -639.593014

Fermi level: -5.33339

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.22512    0.05622
  0   322     -5.21011    0.05016
  0   323     -5.12896    0.02547
  0   324     -5.07513    0.01561

  1   321     -5.45483    0.34270
  1   322     -5.43560    0.32684
  1   323     -5.41450    0.30771
  1   324     -5.35281    0.24374



Forces in eV/Ang:
  0 O    -0.00000    0.00525    0.79405
  1 Mo   -0.00000    0.00185   -3.08585
  2 Mo    0.00000    0.00084    2.35971
  3 O     2.48103    0.00252   -0.42326
  4 O    -2.48103    0.00252   -0.42326
  5 O     0.00000   -0.01233    2.31538
  6 O    -0.00000    0.00323   -3.04810
  7 Mo    0.00000   -0.20769   -0.13696
  8 Mo   -0.00000    0.04726   -0.29170
  9 O     2.61783    0.00599   -0.21285
 10 O    -2.61783    0.00599   -0.21285
 11 O     0.00000   -0.03186    2.09032
 12 O    -0.00000    0.04670   -0.05856
 13 Mo   -0.00000    0.02539    0.29702
 14 Mo    0.00000   -0.00907    0.01888
 15 O     0.01625   -0.00779   -0.01752
 16 O    -0.01625   -0.00779   -0.01752
 17 O    -0.00000    0.13588   -0.25998
 18 O     0.00000   -0.05607   -0.03416
 19 Mo    0.00000   -0.18670   -0.07369
 20 Mo    0.00000   -0.13424    0.03999
 21 O     0.19146   -0.13496    0.17690
 22 O    -0.19146   -0.13496    0.17690
 23 O     0.00000   -0.13202    0.26081
 24 O     0.00000   -0.00326    0.79945
 25 Mo    0.00000   -0.01264   -3.10865
 26 Mo    0.00000   -0.00213    2.35116
 27 O     2.48432   -0.00250   -0.42387
 28 O    -2.48432   -0.00250   -0.42387
 29 O    -0.00000    0.01458    2.29912
 30 O     0.00000   -0.02139   -3.00794
 31 Mo   -0.00000    0.24243   -0.07644
 32 Mo    0.00000   -0.03347   -0.24938
 33 O     2.62188   -0.02323   -0.24051
 34 O    -2.62188   -0.02323   -0.24051
 35 O    -0.00000    0.06906    2.25447
 36 O     0.00000   -0.00491   -0.10668
 37 Mo    0.00000   -0.06826    0.54124
 38 Mo    0.00000   -0.06594    0.06091
 39 O    -0.00297   -0.00410   -0.04030
 40 O     0.00297   -0.00410   -0.04030
 41 O    -0.00000    0.50244   -1.87928
 42 O    -0.00000    0.01876   -0.05013
 43 Mo   -0.00000    0.26453   -0.38086
 44 Mo    0.00000   -0.50757    0.82332
 45 O     0.49366   -0.09907    0.32549
 46 O    -0.49366   -0.09907    0.32549
 47 O     0.00000   -0.18111    0.29956
 48 O     0.00000   -0.00033    0.79889
 49 Mo   -0.00000    0.01127   -3.09247
 50 Mo    0.00000   -0.00076    2.33921
 51 O     2.47196    0.00121   -0.42544
 52 O    -2.47196    0.00121   -0.42544
 53 O     0.00000   -0.00560    2.30819
 54 O    -0.00000    0.01485   -3.00623
 55 Mo    0.00000   -0.01607    0.13128
 56 Mo    0.00000   -0.00349   -0.32982
 57 O     2.60331    0.01833   -0.24705
 58 O    -2.60331    0.01833   -0.24705
 59 O     0.00000   -0.08445    2.38538
 60 O    -0.00000    0.06260   -0.12831
 61 Mo    0.00000   -0.28947    0.58610
 62 Mo   -0.00000    0.05642    0.02490
 63 O    -0.00392    0.03502   -0.04292
 64 O     0.00392    0.03502   -0.04292
 65 O    -0.00000    0.05530   -0.07154
 66 O    -0.00000    0.02145   -0.07171
 67 Mo   -0.00000    0.14624   -0.36027
 68 Mo    0.00000   -0.01761    0.12803
 69 O     0.50476    0.59900   -0.34043
 70 O    -0.50476    0.59900   -0.34043
 71 O    -0.00000    0.11628    0.24617
 72 O    -0.00000    0.66009    1.67441
 73 N     0.00000   -1.40921   -2.27366
 74 O    -0.00000    1.33200    1.07782
 75 N     0.00000   -1.14965    0.13983

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.735950   24.521557    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.473792   25.511471    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.250860   25.236797    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.449162   24.376555    ( 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  06:18:02  -2.75   +inf  -639.695857    3      1      
iter:   2  06:21:12  -2.76  -2.65  -640.795966    4      1      
iter:   3  06:24:21  -2.73  -2.02  -640.553912    3      1      
iter:   4  06:27:31  -3.32  -2.13  -639.641354    3      1      
iter:   5  06:30:41  -3.74  -2.81  -639.592466    3      1      
iter:   6  06:33:52  -4.12  -3.44  -639.589037    3      1      
iter:   7  06:37:02  -4.44  -3.60  -639.586294    3      1      
iter:   8  06:40:12  -4.68  -3.83  -639.584955    2      1      
iter:   9  06:43:22  -4.87  -3.82  -639.583413    3      1      
iter:  10  06:46:31  -5.38  -3.45  -639.586484    2      1      
iter:  11  06:49:41  -5.35  -3.80  -639.586211    2      1      
iter:  12  06:52:52  -5.21  -3.99  -639.584375    2      1      
iter:  13  06:56:02  -5.69  -3.96  -639.586416    2      1      
iter:  14  06:59:11  -6.09  -3.97  -639.585608    2      1      
iter:  15  07:02:22  -6.19  -4.27  -639.585404    2      1      
iter:  16  07:05:32  -6.56  -4.33  -639.585451    2      1      
iter:  17  07:08:43  -6.74  -4.50  -639.585328    2      1      
iter:  18  07:11:52  -7.05  -4.76  -639.585388    2      1      
iter:  19  07:15:01  -7.11  -4.73  -639.585101    2      1      
iter:  20  07:18:12  -7.36  -4.70  -639.585249    2      1      
iter:  21  07:21:20  -7.35  -5.11  -639.585244    2      1      
iter:  22  07:24:29  -8.11  -5.32  -639.585211    2      1      

Converged after 22 iterations.

Dipole moment: (-59.225972, -42.065070, -0.509393) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +234.865520
Potential:     -441.085642
External:        +0.000000
XC:            -446.059345
Entropy (-ST):   -1.359282
Local:          +13.373897
--------------------------
Free energy:   -640.264852
Extrapolated:  -639.585211

Fermi level: -5.34262

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.23430    0.05620
  0   322     -5.21965    0.05028
  0   323     -5.13818    0.02547
  0   324     -5.08407    0.01557

  1   321     -5.46392    0.34259
  1   322     -5.44482    0.32683
  1   323     -5.42477    0.30869
  1   324     -5.36262    0.24438



Forces in eV/Ang:
  0 O    -0.00000    0.00523    0.79385
  1 Mo   -0.00000    0.00221   -3.08484
  2 Mo    0.00000    0.00091    2.36149
  3 O     2.48209    0.00252   -0.42275
  4 O    -2.48209    0.00252   -0.42275
  5 O     0.00000   -0.01237    2.31649
  6 O    -0.00000    0.00327   -3.04716
  7 Mo    0.00000   -0.20767   -0.13633
  8 Mo   -0.00000    0.04700   -0.29202
  9 O     2.61769    0.00619   -0.21265
 10 O    -2.61769    0.00619   -0.21265
 11 O     0.00000   -0.03200    2.08984
 12 O    -0.00000    0.04754   -0.05700
 13 Mo   -0.00000    0.02205    0.29537
 14 Mo    0.00000   -0.00829    0.01883
 15 O     0.01633   -0.00792   -0.01760
 16 O    -0.01633   -0.00792   -0.01760
 17 O    -0.00000    0.12308   -0.24941
 18 O     0.00000   -0.05649   -0.03458
 19 Mo    0.00000   -0.18769   -0.06902
 20 Mo    0.00000   -0.07011    0.10201
 21 O     0.18646   -0.13488    0.17372
 22 O    -0.18646   -0.13488    0.17372
 23 O     0.00000   -0.13388    0.25756
 24 O     0.00000   -0.00319    0.79941
 25 Mo    0.00000   -0.01288   -3.10754
 26 Mo    0.00000   -0.00220    2.35287
 27 O     2.48538   -0.00251   -0.42336
 28 O    -2.48538   -0.00251   -0.42336
 29 O    -0.00000    0.01463    2.29981
 30 O     0.00000   -0.02152   -3.00687
 31 Mo   -0.00000    0.24241   -0.07595
 32 Mo    0.00000   -0.03331   -0.24998
 33 O     2.62166   -0.02317   -0.24011
 34 O    -2.62166   -0.02317   -0.24011
 35 O    -0.00000    0.06901    2.25389
 36 O     0.00000   -0.00711   -0.10487
 37 Mo    0.00000   -0.06118    0.54405
 38 Mo    0.00000   -0.06613    0.06203
 39 O    -0.00352   -0.00433   -0.04102
 40 O     0.00352   -0.00433   -0.04102
 41 O    -0.00000    0.51749   -1.89411
 42 O    -0.00000    0.01866   -0.05168
 43 Mo   -0.00000    0.26723   -0.38148
 44 Mo    0.00000   -0.57547    0.81623
 45 O     0.50161   -0.09445    0.31569
 46 O    -0.50161   -0.09445    0.31569
 47 O     0.00000   -0.17873    0.29476
 48 O     0.00000   -0.00038    0.79896
 49 Mo   -0.00000    0.01125   -3.09150
 50 Mo    0.00000   -0.00077    2.34092
 51 O     2.47300    0.00123   -0.42493
 52 O    -2.47300    0.00123   -0.42493
 53 O     0.00000   -0.00574    2.30859
 54 O    -0.00000    0.01491   -3.00519
 55 Mo    0.00000   -0.01599    0.13177
 56 Mo    0.00000   -0.00333   -0.32775
 57 O     2.60294    0.01807   -0.24680
 58 O    -2.60294    0.01807   -0.24680
 59 O     0.00000   -0.08438    2.38514
 60 O    -0.00000    0.06490   -0.13103
 61 Mo    0.00000   -0.29002    0.58456
 62 Mo   -0.00000    0.05594    0.02333
 63 O    -0.00412    0.03538   -0.04301
 64 O     0.00412    0.03538   -0.04301
 65 O    -0.00000    0.05368   -0.07196
 66 O    -0.00000    0.02206   -0.07057
 67 Mo   -0.00000    0.14573   -0.34967
 68 Mo    0.00000   -0.02836    0.15097
 69 O     0.48668    0.59019   -0.33562
 70 O    -0.48668    0.59019   -0.33562
 71 O    -0.00000    0.11567    0.24057
 72 O    -0.00000    0.64094    1.82503
 73 N     0.00000   -1.48088   -2.47548
 74 O    -0.00000    1.12026    0.87881
 75 N     0.00000   -0.86534    0.33185

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.741984   24.522378    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.467367   25.525697    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.259349   25.228439    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.441765   24.378216    ( 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  07:31:25  -2.78   +inf  -639.733161    3      1      
iter:   2  07:34:37  -2.58  -2.56  -642.600548    37     1      
iter:   3  07:37:47  -2.61  -1.81  -640.437638    3      1      
iter:   4  07:40:58  -3.41  -2.16  -639.621373    3      1      
iter:   5  07:44:07  -3.93  -2.88  -639.586063    3      1      
iter:   6  07:47:16  -4.10  -3.25  -639.577985    3      1      
iter:   7  07:50:25  -4.46  -3.43  -639.572518    3      1      
iter:   8  07:53:35  -4.66  -3.70  -639.570987    3      1      
iter:   9  07:56:44  -4.96  -3.78  -639.571801    3      1      
iter:  10  07:59:53  -5.00  -3.95  -639.569559    2      1      
iter:  11  08:03:03  -5.29  -3.60  -639.572806    2      1      
iter:  12  08:06:13  -5.54  -3.86  -639.572555    2      1      
iter:  13  08:09:24  -5.94  -3.88  -639.572437    2      1      
iter:  14  08:12:33  -5.92  -3.96  -639.571064    2      1      
iter:  15  08:15:43  -6.49  -4.64  -639.571426    2      1      
iter:  16  08:18:52  -6.59  -4.47  -639.571080    2      1      
iter:  17  08:22:02  -6.94  -4.71  -639.571123    2      1      
iter:  18  08:25:11  -7.18  -4.78  -639.571342    2      1      
iter:  19  08:28:21  -7.55  -4.79  -639.571112    2      1      

Converged after 19 iterations.

Dipole moment: (-59.226053, -42.066819, -0.519346) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +234.020816
Potential:     -440.417982
External:        +0.000000
XC:            -445.866578
Entropy (-ST):   -1.360032
Local:          +13.372648
--------------------------
Free energy:   -640.251128
Extrapolated:  -639.571112

Fermi level: -5.35190

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.24356    0.05619
  0   322     -5.22919    0.05037
  0   323     -5.14746    0.02547
  0   324     -5.09318    0.01555

  1   321     -5.47311    0.34252
  1   322     -5.45413    0.32685
  1   323     -5.43500    0.30959
  1   324     -5.37240    0.24492



Forces in eV/Ang:
  0 O    -0.00000    0.00521    0.79403
  1 Mo   -0.00000    0.00257   -3.08428
  2 Mo    0.00000    0.00098    2.36233
  3 O     2.48265    0.00253   -0.42238
  4 O    -2.48265    0.00253   -0.42238
  5 O     0.00000   -0.01242    2.31706
  6 O    -0.00000    0.00335   -3.04638
  7 Mo    0.00000   -0.20769   -0.13519
  8 Mo   -0.00000    0.04676   -0.29175
  9 O     2.61758    0.00643   -0.21223
 10 O    -2.61758    0.00643   -0.21223
 11 O     0.00000   -0.03220    2.08960
 12 O    -0.00000    0.04835   -0.05550
 13 Mo   -0.00000    0.01824    0.29363
 14 Mo    0.00000   -0.00762    0.01928
 15 O     0.01633   -0.00813   -0.01759
 16 O    -0.01633   -0.00813   -0.01759
 17 O    -0.00000    0.11050   -0.23700
 18 O     0.00000   -0.05690   -0.03483
 19 Mo    0.00000   -0.18831   -0.06503
 20 Mo    0.00000   -0.00732    0.16486
 21 O     0.18109   -0.13391    0.17062
 22 O    -0.18109   -0.13391    0.17062
 23 O     0.00000   -0.13527    0.25345
 24 O     0.00000   -0.00313    0.79975
 25 Mo    0.00000   -0.01311   -3.10687
 26 Mo    0.00000   -0.00224    2.35371
 27 O     2.48594   -0.00254   -0.42298
 28 O    -2.48594   -0.00254   -0.42298
 29 O    -0.00000    0.01468    2.29998
 30 O     0.00000   -0.02170   -3.00591
 31 Mo   -0.00000    0.24246   -0.07501
 32 Mo    0.00000   -0.03316   -0.24991
 33 O     2.62149   -0.02314   -0.23956
 34 O    -2.62149   -0.02314   -0.23956
 35 O    -0.00000    0.06901    2.25341
 36 O     0.00000   -0.00925   -0.10318
 37 Mo    0.00000   -0.05413    0.54697
 38 Mo    0.00000   -0.06656    0.06361
 39 O    -0.00402   -0.00448   -0.04159
 40 O     0.00402   -0.00448   -0.04159
 41 O    -0.00000    0.53290   -1.90846
 42 O    -0.00000    0.01847   -0.05287
 43 Mo   -0.00000    0.26992   -0.38219
 44 Mo    0.00000   -0.64549    0.79655
 45 O     0.50882   -0.09060    0.30432
 46 O    -0.50882   -0.09060    0.30432
 47 O     0.00000   -0.17627    0.29005
 48 O     0.00000   -0.00042    0.79941
 49 Mo   -0.00000    0.01123   -3.09095
 50 Mo    0.00000   -0.00081    2.34174
 51 O     2.47352    0.00125   -0.42456
 52 O    -2.47352    0.00125   -0.42456
 53 O     0.00000   -0.00587    2.30843
 54 O    -0.00000    0.01498   -3.00426
 55 Mo    0.00000   -0.01593    0.13276
 56 Mo    0.00000   -0.00320   -0.32523
 57 O     2.60264    0.01780   -0.24640
 58 O    -2.60264    0.01780   -0.24640
 59 O     0.00000   -0.08429    2.38511
 60 O    -0.00000    0.06725   -0.13377
 61 Mo    0.00000   -0.29017    0.58270
 62 Mo   -0.00000    0.05579    0.02204
 63 O    -0.00420    0.03570   -0.04293
 64 O     0.00420    0.03570   -0.04293
 65 O    -0.00000    0.05192   -0.07260
 66 O    -0.00000    0.02265   -0.06953
 67 Mo   -0.00000    0.14427   -0.33905
 68 Mo    0.00000   -0.03934    0.17444
 69 O     0.46840    0.58126   -0.33126
 70 O    -0.46840    0.58126   -0.33126
 71 O    -0.00000    0.11515    0.23489
 72 O    -0.00000    0.63809    1.99694
 73 N     0.00000   -1.49267   -2.67042
 74 O    -0.00000    0.94554    0.70981
 75 N     0.00000   -0.58982    0.48694

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.747831   24.522724    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.459815   25.539541    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.268479   25.220754    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.433202   24.380894    ( 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  08:42:34  -2.74   +inf  -639.842099    3      1      
iter:   2  08:45:44  -2.34  -2.42  -646.040809    35     1      
iter:   3  08:48:55  -2.43  -1.65  -640.342170    3      1      
iter:   4  08:52:04  -3.18  -2.19  -639.592689    3      1      
iter:   5  08:55:13  -3.87  -3.05  -639.584457    3      1      
iter:   6  08:58:23  -3.92  -3.08  -639.573038    3      1      
iter:   7  09:01:32  -4.26  -3.16  -639.558033    3      1      
iter:   8  09:04:42  -4.49  -3.44  -639.556214    2      1      
iter:   9  09:07:54  -4.87  -3.34  -639.558281    2      1      
iter:  10  09:11:04  -4.95  -3.70  -639.556279    2      1      
iter:  11  09:14:11  -5.05  -3.61  -639.556426    2      1      
iter:  12  09:17:22  -5.02  -3.71  -639.558580    3      1      
iter:  13  09:20:33  -5.68  -3.79  -639.558823    3      1      
iter:  14  09:23:43  -5.79  -3.86  -639.556339    2      1      
iter:  15  09:26:53  -5.61  -3.91  -639.557456    2      1      
iter:  16  09:30:02  -6.14  -4.42  -639.557895    2      1      
iter:  17  09:33:13  -6.41  -4.21  -639.557388    2      1      
iter:  18  09:36:23  -6.58  -4.64  -639.557391    2      1      
iter:  19  09:39:32  -6.73  -4.76  -639.557783    2      1      
iter:  20  09:42:42  -7.10  -4.47  -639.557212    2      1      
iter:  21  09:45:52  -7.46  -4.62  -639.557250    2      1      

Converged after 21 iterations.

Dipole moment: (-59.226091, -42.069698, -0.530503) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +233.070715
Potential:     -439.678157
External:        +0.000000
XC:            -445.644702
Entropy (-ST):   -1.360715
Local:          +13.375251
--------------------------
Free energy:   -640.237607
Extrapolated:  -639.557250

Fermi level: -5.36272

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.25469    0.05632
  0   322     -5.24004    0.05038
  0   323     -5.15832    0.02548
  0   324     -5.10438    0.01560

  1   321     -5.48396    0.34254
  1   322     -5.46516    0.32703
  1   323     -5.44673    0.31044
  1   324     -5.38347    0.24519



Forces in eV/Ang:
  0 O    -0.00000    0.00519    0.79417
  1 Mo   -0.00000    0.00294   -3.08546
  2 Mo   -0.00000    0.00106    2.36034
  3 O     2.48225    0.00254   -0.42307
  4 O    -2.48225    0.00254   -0.42307
  5 O     0.00000   -0.01250    2.31681
  6 O    -0.00000    0.00340   -3.04756
  7 Mo    0.00000   -0.20768   -0.13468
  8 Mo   -0.00000    0.04652   -0.29213
  9 O     2.61794    0.00662   -0.21202
 10 O    -2.61794    0.00662   -0.21202
 11 O     0.00000   -0.03246    2.09039
 12 O    -0.00000    0.04940   -0.05309
 13 Mo    0.00000    0.01474    0.29207
 14 Mo    0.00000   -0.00708    0.01916
 15 O     0.01678   -0.00839   -0.01732
 16 O    -0.01678   -0.00839   -0.01732
 17 O    -0.00000    0.09736   -0.22661
 18 O     0.00000   -0.05729   -0.03530
 19 Mo    0.00000   -0.18925   -0.05753
 20 Mo   -0.00000    0.05587    0.22065
 21 O     0.17573   -0.13329    0.16845
 22 O    -0.17573   -0.13329    0.16845
 23 O     0.00000   -0.13668    0.25048
 24 O     0.00000   -0.00307    0.80006
 25 Mo    0.00000   -0.01335   -3.10795
 26 Mo    0.00000   -0.00226    2.35173
 27 O     2.48553   -0.00258   -0.42366
 28 O    -2.48553   -0.00258   -0.42366
 29 O    -0.00000    0.01475    2.29933
 30 O     0.00000   -0.02175   -3.00695
 31 Mo   -0.00000    0.24249   -0.07493
 32 Mo    0.00000   -0.03294   -0.25056
 33 O     2.62183   -0.02304   -0.23919
 34 O    -2.62183   -0.02304   -0.23919
 35 O    -0.00000    0.06903    2.25398
 36 O     0.00000   -0.01136   -0.10089
 37 Mo    0.00000   -0.04768    0.54840
 38 Mo    0.00000   -0.06670    0.06488
 39 O    -0.00399   -0.00443   -0.04164
 40 O     0.00399   -0.00443   -0.04164
 41 O    -0.00000    0.54994   -1.91908
 42 O    -0.00000    0.01821   -0.05376
 43 Mo   -0.00000    0.27326   -0.37901
 44 Mo    0.00000   -0.71967    0.79292
 45 O     0.51504   -0.08514    0.29654
 46 O    -0.51504   -0.08514    0.29654
 47 O     0.00000   -0.17340    0.28497
 48 O     0.00000   -0.00046    0.79987
 49 Mo   -0.00000    0.01119   -3.09217
 50 Mo    0.00000   -0.00088    2.33974
 51 O     2.47306    0.00129   -0.42524
 52 O    -2.47306    0.00129   -0.42524
 53 O     0.00000   -0.00597    2.30746
 54 O    -0.00000    0.01494   -3.00535
 55 Mo    0.00000   -0.01588    0.13299
 56 Mo    0.00000   -0.00311   -0.32288
 57 O     2.60268    0.01750   -0.24620
 58 O    -2.60268    0.01750   -0.24620
 59 O     0.00000   -0.08414    2.38607
 60 O    -0.00000    0.06962   -0.13612
 61 Mo    0.00000   -0.29038    0.58050
 62 Mo   -0.00000    0.05546    0.02036
 63 O    -0.00405    0.03582   -0.04238
 64 O     0.00405    0.03582   -0.04238
 65 O    -0.00000    0.05012   -0.07201
 66 O    -0.00000    0.02306   -0.06826
 67 Mo   -0.00000    0.14239   -0.32478
 68 Mo    0.00000   -0.05215    0.19981
 69 O     0.44778    0.56973   -0.32547
 70 O    -0.44778    0.56973   -0.32547
 71 O    -0.00000    0.11424    0.22952
 72 O    -0.00000    0.63422    2.16070
 73 N     0.00000   -1.59232   -2.83916
 74 O    -0.00000    0.66951    0.52756
 75 N     0.00000   -0.23904    0.72440

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.753107   24.523053    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.449972   25.552920    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.277750   25.214724    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.421660   24.386922    ( 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  09:54:12  -2.64   +inf  -640.015454    3      1      
iter:   2  09:57:21  -2.13  -2.30  -650.383019    35     1      
iter:   3  10:00:31  -2.24  -1.54  -640.570235    36     1      
iter:   4  10:03:39  -2.99  -2.13  -639.599732    3      1      
iter:   5  10:06:48  -3.67  -2.92  -639.581573    3      1      
iter:   6  10:09:57  -3.69  -2.96  -639.572556    3      1      
iter:   7  10:13:04  -4.06  -2.98  -639.545311    3      1      
iter:   8  10:16:12  -4.23  -3.47  -639.543354    2      1      
iter:   9  10:19:20  -4.72  -3.21  -639.545097    2      1      
iter:  10  10:22:27  -4.79  -3.65  -639.543742    3      1      
iter:  11  10:25:35  -4.82  -3.75  -639.543396    2      1      
iter:  12  10:28:42  -5.02  -3.77  -639.544413    3      1      
iter:  13  10:31:50  -5.48  -3.98  -639.546137    2      1      
iter:  14  10:34:57  -5.51  -3.74  -639.541996    2      1      
iter:  15  10:38:05  -5.48  -3.60  -639.544190    2      1      
iter:  16  10:41:13  -5.99  -4.34  -639.544678    2      1      
iter:  17  10:44:22  -6.31  -4.14  -639.544017    2      1      
iter:  18  10:47:30  -6.56  -4.54  -639.543981    2      1      
iter:  19  10:50:40  -6.71  -4.62  -639.544384    2      1      
iter:  20  10:53:49  -7.01  -4.48  -639.544083    2      1      
iter:  21  10:56:57  -7.40  -4.86  -639.543983    2      1      
iter:  22  11:00:05  -7.27  -5.00  -639.544182    2      1      
iter:  23  11:03:11  -7.44  -4.80  -639.544103    2      1      

Converged after 23 iterations.

Dipole moment: (-59.226119, -42.074738, -0.540657) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +231.933900
Potential:     -438.794096
External:        +0.000000
XC:            -445.383565
Entropy (-ST):   -1.360590
Local:          +13.379952
--------------------------
Free energy:   -640.224398
Extrapolated:  -639.544103

Fermi level: -5.37306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.26528    0.05642
  0   322     -5.24984    0.05018
  0   323     -5.16850    0.02544
  0   324     -5.11435    0.01555

  1   321     -5.49437    0.34260
  1   322     -5.47505    0.32664
  1   323     -5.45824    0.31153
  1   324     -5.39344    0.24479



Forces in eV/Ang:
  0 O    -0.00000    0.00517    0.79436
  1 Mo   -0.00000    0.00348   -3.08638
  2 Mo   -0.00000    0.00113    2.35962
  3 O     2.48136    0.00254   -0.42315
  4 O    -2.48136    0.00254   -0.42315
  5 O     0.00000   -0.01252    2.31713
  6 O    -0.00000    0.00345   -3.04824
  7 Mo    0.00000   -0.20782   -0.13552
  8 Mo   -0.00000    0.04637   -0.29462
  9 O     2.61773    0.00691   -0.21269
 10 O    -2.61773    0.00691   -0.21269
 11 O     0.00000   -0.03257    2.09016
 12 O    -0.00000    0.05191   -0.04994
 13 Mo    0.00000    0.00886    0.28781
 14 Mo    0.00000   -0.00618    0.01867
 15 O     0.01741   -0.00840   -0.01734
 16 O    -0.01741   -0.00840   -0.01734
 17 O    -0.00000    0.08522   -0.21535
 18 O     0.00000   -0.05806   -0.03605
 19 Mo    0.00000   -0.19081   -0.05189
 20 Mo   -0.00000    0.12032    0.26515
 21 O     0.17029   -0.13275    0.16558
 22 O    -0.17029   -0.13275    0.16558
 23 O     0.00000   -0.13857    0.24763
 24 O     0.00000   -0.00300    0.80049
 25 Mo    0.00000   -0.01365   -3.10872
 26 Mo    0.00000   -0.00236    2.35091
 27 O     2.48462   -0.00259   -0.42374
 28 O    -2.48462   -0.00259   -0.42374
 29 O    -0.00000    0.01485    2.29929
 30 O     0.00000   -0.02188   -3.00752
 31 Mo   -0.00000    0.24261   -0.07600
 32 Mo    0.00000   -0.03267   -0.25310
 33 O     2.62162   -0.02299   -0.23950
 34 O    -2.62162   -0.02299   -0.23950
 35 O    -0.00000    0.06907    2.25361
 36 O     0.00000   -0.01428   -0.09799
 37 Mo    0.00000   -0.04360    0.54367
 38 Mo    0.00000   -0.06669    0.06374
 39 O    -0.00408   -0.00437   -0.04202
 40 O     0.00408   -0.00437   -0.04202
 41 O    -0.00000    0.56969   -1.91581
 42 O    -0.00000    0.01810   -0.05435
 43 Mo   -0.00000    0.27615   -0.37881
 44 Mo    0.00000   -0.80287    0.80633
 45 O     0.52179   -0.07725    0.28776
 46 O    -0.52179   -0.07725    0.28776
 47 O     0.00000   -0.17070    0.27938
 48 O     0.00000   -0.00050    0.80047
 49 Mo   -0.00000    0.01106   -3.09311
 50 Mo    0.00000   -0.00086    2.33901
 51 O     2.47212    0.00131   -0.42534
 52 O    -2.47212    0.00131   -0.42534
 53 O     0.00000   -0.00615    2.30686
 54 O    -0.00000    0.01496   -3.00587
 55 Mo    0.00000   -0.01575    0.13211
 56 Mo    0.00000   -0.00318   -0.32196
 57 O     2.60225    0.01716   -0.24674
 58 O    -2.60225    0.01716   -0.24674
 59 O     0.00000   -0.08418    2.38596
 60 O    -0.00000    0.07202   -0.13820
 61 Mo    0.00000   -0.28804    0.57192
 62 Mo   -0.00000    0.05492    0.01718
 63 O    -0.00327    0.03569   -0.04172
 64 O     0.00327    0.03569   -0.04172
 65 O    -0.00000    0.04830   -0.07266
 66 O    -0.00000    0.02313   -0.06542
 67 Mo   -0.00000    0.14173   -0.31152
 68 Mo    0.00000   -0.06572    0.22983
 69 O     0.42398    0.55283   -0.31705
 70 O    -0.42398    0.55283   -0.31705
 71 O    -0.00000    0.11421    0.22359
 72 O    -0.00000    0.57178    2.27340
 73 N     0.00000   -1.53185   -3.05417
 74 O    -0.00000    0.29305    0.28091
 75 N    -0.00000    0.25851    0.95384

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.755974   24.523206    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.440216   25.562878    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.285175   25.211067    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.408114   24.397374    ( 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  11:10:40  -2.71   +inf  -639.651366    3      1      
iter:   2  11:13:53  -2.73  -2.64  -641.175051    4      1      
iter:   3  11:17:04  -2.79  -1.95  -640.147303    3      1      
iter:   4  11:20:16  -3.42  -2.24  -639.578627    3      1      
iter:   5  11:23:25  -3.79  -2.90  -639.539177    3      1      
iter:   6  11:26:35  -4.08  -3.55  -639.540199    3      1      
iter:   7  11:29:44  -4.49  -3.50  -639.536801    3      1      
iter:   8  11:32:54  -4.69  -3.80  -639.535323    2      1      
iter:   9  11:36:02  -4.81  -3.74  -639.534027    3      1      
iter:  10  11:39:13  -5.04  -3.40  -639.543783    3      1      
iter:  11  11:42:22  -5.09  -3.35  -639.538006    2      1      
iter:  12  11:45:30  -5.14  -3.74  -639.537016    2      1      
iter:  13  11:48:39  -5.59  -3.95  -639.535821    2      1      
iter:  14  11:51:48  -5.84  -4.43  -639.536651    2      1      
iter:  15  11:54:57  -6.22  -4.15  -639.536198    2      1      
iter:  16  11:58:05  -6.40  -4.40  -639.535665    2      1      
iter:  17  12:01:14  -6.77  -4.38  -639.535749    2      1      
iter:  18  12:04:24  -7.00  -4.77  -639.535960    2      1      
iter:  19  12:07:34  -7.12  -4.76  -639.535752    2      1      
iter:  20  12:10:43  -7.43  -4.87  -639.535874    2      1      

Converged after 20 iterations.

Dipole moment: (-59.226056, -42.079297, -0.548181) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +230.815098
Potential:     -437.916280
External:        +0.000000
XC:            -445.138024
Entropy (-ST):   -1.360667
Local:          +13.383666
--------------------------
Free energy:   -640.216207
Extrapolated:  -639.535874

Fermi level: -5.37992

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.27223    0.05647
  0   322     -5.25694    0.05027
  0   323     -5.17564    0.02551
  0   324     -5.12123    0.01555

  1   321     -5.50100    0.34242
  1   322     -5.48200    0.32673
  1   323     -5.46487    0.31132
  1   324     -5.40045    0.24496



Forces in eV/Ang:
  0 O    -0.00000    0.00511    0.79439
  1 Mo   -0.00000    0.00421   -3.08608
  2 Mo   -0.00000    0.00120    2.36189
  3 O     2.48197    0.00254   -0.42269
  4 O    -2.48197    0.00254   -0.42269
  5 O     0.00000   -0.01260    2.31825
  6 O    -0.00000    0.00350   -3.04854
  7 Mo    0.00000   -0.20782   -0.13524
  8 Mo   -0.00000    0.04642   -0.29672
  9 O     2.61839    0.00723   -0.21293
 10 O    -2.61839    0.00723   -0.21293
 11 O     0.00000   -0.03281    2.08989
 12 O    -0.00000    0.05487   -0.04472
 13 Mo    0.00000    0.00076    0.28364
 14 Mo    0.00000   -0.00469    0.02013
 15 O     0.01780   -0.00846   -0.01739
 16 O    -0.01780   -0.00846   -0.01739
 17 O    -0.00000    0.07768   -0.20640
 18 O     0.00000   -0.05887   -0.03675
 19 Mo    0.00000   -0.19147   -0.04895
 20 Mo   -0.00000    0.17875    0.28930
 21 O     0.16302   -0.13237    0.16340
 22 O    -0.16302   -0.13237    0.16340
 23 O     0.00000   -0.13969    0.24482
 24 O     0.00000   -0.00289    0.80089
 25 Mo    0.00000   -0.01409   -3.10822
 26 Mo    0.00000   -0.00243    2.35305
 27 O     2.48523   -0.00261   -0.42325
 28 O    -2.48523   -0.00261   -0.42325
 29 O    -0.00000    0.01508    2.30011
 30 O     0.00000   -0.02210   -3.00768
 31 Mo   -0.00000    0.24266   -0.07601
 32 Mo    0.00000   -0.03245   -0.25546
 33 O     2.62235   -0.02290   -0.23941
 34 O    -2.62235   -0.02290   -0.23941
 35 O    -0.00000    0.06904    2.25338
 36 O     0.00000   -0.01728   -0.09361
 37 Mo    0.00000   -0.04302    0.53416
 38 Mo    0.00000   -0.06690    0.06288
 39 O    -0.00471   -0.00409   -0.04148
 40 O     0.00471   -0.00409   -0.04148
 41 O    -0.00000    0.59005   -1.88785
 42 O    -0.00000    0.01731   -0.05397
 43 Mo   -0.00000    0.27984   -0.37898
 44 Mo    0.00000   -0.88921    0.82636
 45 O     0.52076   -0.06379    0.28378
 46 O    -0.52076   -0.06379    0.28378
 47 O     0.00000   -0.16943    0.27530
 48 O     0.00000   -0.00053    0.80104
 49 Mo   -0.00000    0.01085   -3.09282
 50 Mo    0.00000   -0.00088    2.34125
 51 O     2.47266    0.00133   -0.42490
 52 O    -2.47266    0.00133   -0.42490
 53 O     0.00000   -0.00639    2.30696
 54 O    -0.00000    0.01500   -3.00601
 55 Mo    0.00000   -0.01561    0.13221
 56 Mo    0.00000   -0.00331   -0.32050
 57 O     2.60280    0.01679   -0.24692
 58 O    -2.60280    0.01679   -0.24692
 59 O     0.00000   -0.08408    2.38624
 60 O    -0.00000    0.07467   -0.13912
 61 Mo    0.00000   -0.28367    0.55983
 62 Mo   -0.00000    0.05424    0.01588
 63 O    -0.00327    0.03533   -0.04062
 64 O     0.00327    0.03533   -0.04062
 65 O    -0.00000    0.04699   -0.07063
 66 O    -0.00000    0.02291   -0.06245
 67 Mo   -0.00000    0.14006   -0.30154
 68 Mo    0.00000   -0.07847    0.25290
 69 O     0.39446    0.52745   -0.30061
 70 O    -0.39446    0.52745   -0.30061
 71 O    -0.00000    0.11471    0.21954
 72 O    -0.00000    0.48951    2.33472
 73 N     0.00000   -1.48112   -3.09579
 74 O     0.00000   -0.00490    0.04853
 75 N    -0.00000    0.59975    1.12555

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.753317   24.526021    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.435927   25.564161    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.287672   25.210700    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.394787   24.411623    ( 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  12:30:50  -2.95   +inf  -639.590473    3      1      
iter:   2  12:34:01  -3.15  -2.92  -640.168657    3      1      
iter:   3  12:37:11  -3.56  -2.15  -639.555382    3      1      
iter:   4  12:40:21  -3.85  -3.24  -639.554804    3      1      
iter:   5  12:43:32  -4.14  -3.00  -639.552540    3      1      
iter:   6  12:46:43  -4.59  -3.69  -639.551045    3      1      
iter:   7  12:49:54  -4.84  -4.00  -639.549766    2      1      
iter:   8  12:53:04  -4.81  -3.83  -639.553914    3      1      
iter:   9  12:56:14  -5.00  -3.60  -639.550302    3      1      
iter:  10  12:59:24  -5.38  -4.10  -639.550530    2      1      
iter:  11  13:02:32  -5.70  -4.30  -639.551031    2      1      
iter:  12  13:05:41  -6.01  -4.31  -639.550673    2      1      
iter:  13  13:08:49  -6.28  -4.64  -639.550702    2      1      
iter:  14  13:11:58  -6.55  -4.70  -639.550334    2      1      
iter:  15  13:15:07  -6.89  -4.39  -639.550923    2      1      
iter:  16  13:18:16  -7.07  -4.53  -639.550780    2      1      
iter:  17  13:21:25  -7.06  -4.75  -639.550696    2      1      
iter:  18  13:24:35  -7.23  -4.92  -639.550878    2      1      
iter:  19  13:27:44  -7.62  -4.69  -639.550795    2      1      

Converged after 19 iterations.

Dipole moment: (-59.225863, -42.083831, -0.544297) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +230.287527
Potential:     -437.520976
External:        +0.000000
XC:            -445.026732
Entropy (-ST):   -1.359287
Local:          +13.389029
--------------------------
Free energy:   -640.230438
Extrapolated:  -639.550795

Fermi level: -5.37629

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.26887    0.05658
  0   322     -5.25308    0.05018
  0   323     -5.17254    0.02563
  0   324     -5.11756    0.01555

  1   321     -5.49716    0.34225
  1   322     -5.47829    0.32665
  1   323     -5.46021    0.31035
  1   324     -5.39630    0.24438



Forces in eV/Ang:
  0 O    -0.00000    0.00506    0.79427
  1 Mo   -0.00000    0.00490   -3.08649
  2 Mo   -0.00000    0.00125    2.36152
  3 O     2.48145    0.00253   -0.42268
  4 O    -2.48145    0.00253   -0.42268
  5 O     0.00000   -0.01260    2.31982
  6 O    -0.00000    0.00355   -3.04869
  7 Mo    0.00000   -0.20782   -0.13530
  8 Mo   -0.00000    0.04666   -0.29922
  9 O     2.61872    0.00751   -0.21320
 10 O    -2.61872    0.00751   -0.21320
 11 O     0.00000   -0.03309    2.09044
 12 O    -0.00000    0.05884   -0.03764
 13 Mo    0.00000   -0.00902    0.27634
 14 Mo    0.00000   -0.00347    0.01957
 15 O     0.01831   -0.00814   -0.01740
 16 O    -0.01831   -0.00814   -0.01740
 17 O    -0.00000    0.08277   -0.19437
 18 O     0.00000   -0.05951   -0.03798
 19 Mo    0.00000   -0.19109   -0.04801
 20 Mo   -0.00000    0.19916    0.27628
 21 O     0.15766   -0.13046    0.16574
 22 O    -0.15766   -0.13046    0.16574
 23 O     0.00000   -0.13996    0.24663
 24 O     0.00000   -0.00282    0.80109
 25 Mo    0.00000   -0.01447   -3.10845
 26 Mo    0.00000   -0.00249    2.35257
 27 O     2.48470   -0.00260   -0.42320
 28 O    -2.48470   -0.00260   -0.42320
 29 O    -0.00000    0.01526    2.30165
 30 O     0.00000   -0.02224   -3.00777
 31 Mo   -0.00000    0.24271   -0.07645
 32 Mo    0.00000   -0.03204   -0.25828
 33 O     2.62282   -0.02284   -0.23930
 34 O    -2.62282   -0.02284   -0.23930
 35 O    -0.00000    0.06909    2.25351
 36 O     0.00000   -0.01928   -0.08856
 37 Mo    0.00000   -0.04954    0.51379
 38 Mo    0.00000   -0.06650    0.05821
 39 O    -0.00491   -0.00371   -0.03979
 40 O     0.00491   -0.00371   -0.03979
 41 O    -0.00000    0.60776   -1.83370
 42 O    -0.00000    0.01655   -0.05154
 43 Mo   -0.00000    0.28255   -0.37891
 44 Mo    0.00000   -0.96548    0.83290
 45 O     0.51322   -0.05071    0.29408
 46 O    -0.51322   -0.05071    0.29408
 47 O     0.00000   -0.17011    0.27612
 48 O     0.00000   -0.00053    0.80137
 49 Mo   -0.00000    0.01056   -3.09326
 50 Mo    0.00000   -0.00091    2.34093
 51 O     2.47206    0.00133   -0.42491
 52 O    -2.47206    0.00133   -0.42491
 53 O     0.00000   -0.00656    2.30767
 54 O    -0.00000    0.01493   -3.00600
 55 Mo    0.00000   -0.01548    0.13197
 56 Mo    0.00000   -0.00382   -0.32024
 57 O     2.60316    0.01650   -0.24709
 58 O    -2.60316    0.01650   -0.24709
 59 O     0.00000   -0.08405    2.38679
 60 O    -0.00000    0.07653   -0.13717
 61 Mo    0.00000   -0.27697    0.54278
 62 Mo   -0.00000    0.05356    0.01365
 63 O    -0.00324    0.03429   -0.03897
 64 O     0.00324    0.03429   -0.03897
 65 O    -0.00000    0.04651   -0.06981
 66 O    -0.00000    0.02153   -0.05867
 67 Mo   -0.00000    0.13910   -0.30014
 68 Mo    0.00000   -0.08398    0.26344
 69 O     0.36502    0.49734   -0.27088
 70 O    -0.36502    0.49734   -0.27088
 71 O    -0.00000    0.11576    0.22182
 72 O    -0.00000    0.41000    2.21748
 73 N     0.00000   -1.30442   -3.03243
 74 O     0.00000   -0.09654    0.03585
 75 N    -0.00000    0.68860    1.04277

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.746821   24.528328    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.433627   25.560693    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.288497   25.213120    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.381484   24.428343    ( 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  13:46:06  -2.91   +inf  -639.581443    3      1      
iter:   2  13:49:17  -3.54  -3.20  -639.588996    3      1      
iter:   3  13:52:29  -3.67  -3.13  -639.660150    2      1      
iter:   4  13:55:39  -3.87  -2.54  -639.583324    3      1      
iter:   5  13:58:49  -4.28  -3.22  -639.577780    3      1      
iter:   6  14:01:59  -4.62  -3.50  -639.572102    3      1      
iter:   7  14:05:09  -4.71  -3.64  -639.576285    3      1      
iter:   8  14:08:19  -4.72  -3.57  -639.572122    3      1      
iter:   9  14:11:30  -5.06  -3.79  -639.574561    3      1      
iter:  10  14:14:41  -5.50  -3.90  -639.573263    2      1      
iter:  11  14:17:51  -5.67  -4.44  -639.572926    2      1      
iter:  12  14:21:03  -6.13  -4.39  -639.573572    2      1      
iter:  13  14:24:15  -6.34  -4.30  -639.572908    2      1      
iter:  14  14:27:25  -6.73  -4.43  -639.572914    2      1      
iter:  15  14:30:35  -6.79  -4.48  -639.573227    2      1      
iter:  16  14:33:44  -7.02  -5.00  -639.572951    2      1      
iter:  17  14:36:54  -7.39  -4.55  -639.573124    2      1      
iter:  18  14:40:04  -7.78  -4.96  -639.573248    2      1      

Converged after 18 iterations.

Dipole moment: (-59.225655, -42.087227, -0.539633) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +229.787007
Potential:     -437.134682
External:        +0.000000
XC:            -444.936141
Entropy (-ST):   -1.357575
Local:          +13.389355
--------------------------
Free energy:   -640.252035
Extrapolated:  -639.573248

Fermi level: -5.37167

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.26441    0.05665
  0   322     -5.24864    0.05025
  0   323     -5.16871    0.02581
  0   324     -5.11306    0.01556

  1   321     -5.49206    0.34188
  1   322     -5.47381    0.32678
  1   323     -5.45333    0.30822
  1   324     -5.39121    0.24387



Forces in eV/Ang:
  0 O    -0.00000    0.00499    0.79374
  1 Mo   -0.00000    0.00558   -3.08691
  2 Mo   -0.00000    0.00126    2.36189
  3 O     2.48179    0.00252   -0.42274
  4 O    -2.48179    0.00252   -0.42274
  5 O     0.00000   -0.01267    2.32081
  6 O    -0.00000    0.00355   -3.04932
  7 Mo    0.00000   -0.20785   -0.13501
  8 Mo   -0.00000    0.04717   -0.30136
  9 O     2.61958    0.00772   -0.21340
 10 O    -2.61958    0.00772   -0.21340
 11 O     0.00000   -0.03344    2.09030
 12 O    -0.00000    0.06224   -0.03089
 13 Mo    0.00000   -0.01997    0.26788
 14 Mo    0.00000   -0.00173    0.02000
 15 O     0.01891   -0.00777   -0.01763
 16 O    -0.01891   -0.00777   -0.01763
 17 O    -0.00000    0.09449   -0.18613
 18 O     0.00000   -0.06025   -0.04014
 19 Mo    0.00000   -0.18958   -0.04801
 20 Mo   -0.00000    0.20194    0.23700
 21 O     0.15180   -0.12882    0.16841
 22 O    -0.15180   -0.12882    0.16841
 23 O     0.00000   -0.13993    0.24791
 24 O     0.00000   -0.00274    0.80096
 25 Mo    0.00000   -0.01489   -3.10870
 26 Mo    0.00000   -0.00250    2.35273
 27 O     2.48504   -0.00259   -0.42322
 28 O    -2.48504   -0.00259   -0.42322
 29 O    -0.00000    0.01558    2.30288
 30 O     0.00000   -0.02248   -3.00833
 31 Mo   -0.00000    0.24277   -0.07647
 32 Mo    0.00000   -0.03168   -0.26086
 33 O     2.62382   -0.02277   -0.23908
 34 O    -2.62382   -0.02277   -0.23908
 35 O    -0.00000    0.06912    2.25341
 36 O     0.00000   -0.02080   -0.08331
 37 Mo    0.00000   -0.05940    0.48711
 38 Mo    0.00000   -0.06612    0.05305
 39 O    -0.00534   -0.00293   -0.03772
 40 O     0.00534   -0.00293   -0.03772
 41 O    -0.00000    0.62096   -1.76109
 42 O    -0.00000    0.01541   -0.04852
 43 Mo   -0.00000    0.28471   -0.37758
 44 Mo    0.00000   -1.03119    0.83326
 45 O     0.49917   -0.03447    0.30818
 46 O    -0.49917   -0.03447    0.30818
 47 O     0.00000   -0.17243    0.27815
 48 O     0.00000   -0.00052    0.80131
 49 Mo   -0.00000    0.01026   -3.09371
 50 Mo    0.00000   -0.00096    2.34130
 51 O     2.47229    0.00134   -0.42501
 52 O    -2.47229    0.00134   -0.42501
 53 O     0.00000   -0.00675    2.30804
 54 O    -0.00000    0.01496   -3.00646
 55 Mo    0.00000   -0.01529    0.13209
 56 Mo    0.00000   -0.00448   -0.31982
 57 O     2.60423    0.01627   -0.24713
 58 O    -2.60423    0.01627   -0.24713
 59 O     0.00000   -0.08398    2.38711
 60 O    -0.00000    0.07844   -0.13502
 61 Mo    0.00000   -0.26966    0.52335
 62 Mo   -0.00000    0.05261    0.01239
 63 O    -0.00340    0.03284   -0.03724
 64 O     0.00340    0.03284   -0.03724
 65 O    -0.00000    0.04694   -0.06621
 66 O    -0.00000    0.01971   -0.05473
 67 Mo   -0.00000    0.13820   -0.30173
 68 Mo    0.00000   -0.08511    0.26389
 69 O     0.33720    0.46229   -0.24400
 70 O    -0.33720    0.46229   -0.24400
 71 O    -0.00000    0.11781    0.22527
 72 O    -0.00000    0.36694    2.04594
 73 N     0.00000   -1.14901   -2.87858
 74 O     0.00000   -0.19440   -0.00373
 75 N    -0.00000    0.76177    0.89654

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.738022   24.528359    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.431205   25.555610    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.288761   25.217498    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.369263   24.444969    ( 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  14:57:38  -2.88   +inf  -639.626542    3      1      
iter:   2  15:00:47  -3.20  -2.95  -640.048482    4      1      
iter:   3  15:03:59  -3.60  -2.21  -639.603977    3      1      
iter:   4  15:07:08  -3.92  -3.11  -639.595185    3      1      
iter:   5  15:10:17  -4.21  -3.03  -639.592719    3      1      
iter:   6  15:13:26  -4.57  -3.85  -639.593415    2      1      
iter:   7  15:16:35  -4.72  -3.93  -639.591213    2      1      
iter:   8  15:19:45  -4.94  -3.57  -639.592715    3      1      
iter:   9  15:22:54  -5.04  -4.06  -639.592943    2      1      
iter:  10  15:26:03  -5.30  -4.15  -639.593125    3      1      
iter:  11  15:29:11  -5.61  -3.98  -639.592978    3      1      
iter:  12  15:32:20  -5.84  -4.34  -639.592925    2      1      
iter:  13  15:35:30  -6.07  -4.54  -639.592309    2      1      
iter:  14  15:38:40  -6.35  -4.18  -639.593419    2      1      
iter:  15  15:41:49  -6.62  -4.24  -639.592754    2      1      
iter:  16  15:44:58  -6.88  -4.67  -639.592645    2      1      
iter:  17  15:48:06  -6.81  -4.58  -639.592724    2      1      
iter:  18  15:51:16  -7.22  -4.83  -639.592923    2      1      
iter:  19  15:54:26  -7.54  -4.89  -639.592615    2      1      

Converged after 19 iterations.

Dipole moment: (-59.225475, -42.087458, -0.539012) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +229.201624
Potential:     -436.692804
External:        +0.000000
XC:            -444.816796
Entropy (-ST):   -1.356111
Local:          +13.393417
--------------------------
Free energy:   -640.270670
Extrapolated:  -639.592615

Fermi level: -5.37043

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.26313    0.05663
  0   322     -5.24806    0.05051
  0   323     -5.16843    0.02603
  0   324     -5.11205    0.01560

  1   321     -5.49010    0.34130
  1   322     -5.47298    0.32713
  1   323     -5.44896    0.30525
  1   324     -5.38972    0.24359



Forces in eV/Ang:
  0 O    -0.00000    0.00492    0.79288
  1 Mo   -0.00000    0.00612   -3.08673
  2 Mo   -0.00000    0.00127    2.36316
  3 O     2.48311    0.00251   -0.42239
  4 O    -2.48311    0.00251   -0.42239
  5 O     0.00000   -0.01272    2.32275
  6 O    -0.00000    0.00357   -3.04872
  7 Mo    0.00000   -0.20783   -0.13320
  8 Mo   -0.00000    0.04762   -0.30173
  9 O     2.62055    0.00786   -0.21268
 10 O    -2.62055    0.00786   -0.21268
 11 O     0.00000   -0.03377    2.09095
 12 O    -0.00000    0.06552   -0.02360
 13 Mo    0.00000   -0.02867    0.26083
 14 Mo    0.00000   -0.00043    0.02149
 15 O     0.01922   -0.00747   -0.01723
 16 O    -0.01922   -0.00747   -0.01723
 17 O    -0.00000    0.10693   -0.18597
 18 O     0.00000   -0.06088   -0.04153
 19 Mo    0.00000   -0.18738   -0.04680
 20 Mo   -0.00000    0.18793    0.18874
 21 O     0.14624   -0.12802    0.17046
 22 O    -0.14624   -0.12802    0.17046
 23 O     0.00000   -0.13988    0.24568
 24 O     0.00000   -0.00268    0.80042
 25 Mo    0.00000   -0.01523   -3.10838
 26 Mo    0.00000   -0.00248    2.35378
 27 O     2.48634   -0.00258   -0.42282
 28 O    -2.48634   -0.00258   -0.42282
 29 O    -0.00000    0.01584    2.30514
 30 O     0.00000   -0.02276   -3.00760
 31 Mo   -0.00000    0.24279   -0.07496
 32 Mo    0.00000   -0.03133   -0.26213
 33 O     2.62495   -0.02265   -0.23803
 34 O    -2.62495   -0.02265   -0.23803
 35 O    -0.00000    0.06913    2.25420
 36 O     0.00000   -0.02161   -0.07763
 37 Mo    0.00000   -0.06988    0.46146
 38 Mo    0.00000   -0.06561    0.04891
 39 O    -0.00583   -0.00215   -0.03501
 40 O     0.00583   -0.00215   -0.03501
 41 O    -0.00000    0.62943   -1.68894
 42 O    -0.00000    0.01424   -0.04587
 43 Mo   -0.00000    0.28595   -0.37367
 44 Mo    0.00000   -1.07302    0.82905
 45 O     0.48432   -0.01893    0.32351
 46 O    -0.48432   -0.01893    0.32351
 47 O     0.00000   -0.17342    0.27769
 48 O     0.00000   -0.00049    0.80079
 49 Mo   -0.00000    0.01001   -3.09355
 50 Mo    0.00000   -0.00104    2.34253
 51 O     2.47349    0.00135   -0.42470
 52 O    -2.47349    0.00135   -0.42470
 53 O     0.00000   -0.00690    2.30954
 54 O    -0.00000    0.01504   -3.00566
 55 Mo    0.00000   -0.01513    0.13375
 56 Mo    0.00000   -0.00506   -0.31865
 57 O     2.60547    0.01605   -0.24628
 58 O    -2.60547    0.01605   -0.24628
 59 O     0.00000   -0.08389    2.38823
 60 O    -0.00000    0.07921   -0.13119
 61 Mo    0.00000   -0.26243    0.50526
 62 Mo   -0.00000    0.05183    0.01279
 63 O    -0.00411    0.03147   -0.03502
 64 O     0.00411    0.03147   -0.03502
 65 O    -0.00000    0.04806   -0.06208
 66 O    -0.00000    0.01820   -0.05156
 67 Mo   -0.00000    0.13749   -0.30171
 68 Mo    0.00000   -0.08578    0.26303
 69 O     0.31099    0.42959   -0.21368
 70 O    -0.31099    0.42959   -0.21368
 71 O    -0.00000    0.11838    0.22725
 72 O    -0.00000    0.37067    1.96188
 73 N     0.00000   -1.02611   -2.79475
 74 O     0.00000   -0.32443   -0.04178
 75 N    -0.00000    0.83783    0.94144

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.726701   24.528887    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.431148   25.545916    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.286538   25.224417    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.356667   24.464858    ( 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  16:15:13  -2.68   +inf  -639.820909    3      1      
iter:   2  16:18:26  -2.45  -2.49  -644.662445    3      1      
iter:   3  16:21:36  -2.91  -1.71  -639.664822    4      1      
iter:   4  16:24:47  -3.32  -2.70  -639.628482    3      1      
iter:   5  16:27:56  -3.57  -3.00  -639.630691    3      1      
iter:   6  16:31:07  -3.92  -3.22  -639.625450    3      1      
iter:   7  16:34:16  -4.29  -3.82  -639.624899    2      1      
iter:   8  16:37:25  -4.34  -3.87  -639.628726    2      1      
iter:   9  16:40:34  -4.73  -3.52  -639.624580    3      1      
iter:  10  16:43:42  -4.95  -4.00  -639.624644    2      1      
iter:  11  16:46:50  -5.24  -4.20  -639.625634    2      1      
iter:  12  16:49:58  -5.49  -4.05  -639.624479    2      1      
iter:  13  16:53:10  -5.83  -4.24  -639.624702    2      1      
iter:  14  16:56:19  -6.19  -4.50  -639.624469    2      1      
iter:  15  16:59:30  -6.46  -4.32  -639.624129    2      1      
iter:  16  17:02:40  -6.55  -4.19  -639.624676    2      1      
iter:  17  17:05:51  -6.73  -4.61  -639.624707    2      1      
iter:  18  17:09:01  -6.86  -4.76  -639.624884    2      1      
iter:  19  17:12:12  -7.18  -4.70  -639.624681    2      1      
iter:  20  17:15:22  -7.36  -4.81  -639.624794    2      1      
iter:  21  17:18:31  -7.53  -4.97  -639.624830    2      1      

Converged after 21 iterations.

Dipole moment: (-59.225216, -42.086958, -0.532152) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +228.878413
Potential:     -436.457658
External:        +0.000000
XC:            -444.763946
Entropy (-ST):   -1.352674
Local:          +13.394697
--------------------------
Free energy:   -640.301168
Extrapolated:  -639.624830

Fermi level: -5.36442

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.25744    0.05677
  0   322     -5.24124    0.05019
  0   323     -5.16317    0.02620
  0   324     -5.10585    0.01557

  1   321     -5.48360    0.34092
  1   322     -5.46653    0.32675
  1   323     -5.43995    0.30237
  1   324     -5.38207    0.24179



Forces in eV/Ang:
  0 O    -0.00000    0.00486    0.79373
  1 Mo   -0.00000    0.00659   -3.08820
  2 Mo   -0.00000    0.00127    2.36171
  3 O     2.48146    0.00251   -0.42325
  4 O    -2.48146    0.00251   -0.42325
  5 O     0.00000   -0.01262    2.32260
  6 O    -0.00000    0.00362   -3.05026
  7 Mo    0.00000   -0.20803   -0.13421
  8 Mo   -0.00000    0.04810   -0.30540
  9 O     2.62098    0.00797   -0.21396
 10 O    -2.62098    0.00797   -0.21396
 11 O     0.00000   -0.03403    2.09083
 12 O    -0.00000    0.06915   -0.01730
 13 Mo    0.00000   -0.03857    0.25025
 14 Mo    0.00000    0.00112    0.02179
 15 O     0.02001   -0.00676   -0.01757
 16 O    -0.02001   -0.00676   -0.01757
 17 O    -0.00000    0.12337   -0.18460
 18 O     0.00000   -0.06122   -0.04345
 19 Mo    0.00000   -0.18440   -0.04873
 20 Mo   -0.00000    0.16263    0.11273
 21 O     0.14371   -0.12546    0.17230
 22 O    -0.14371   -0.12546    0.17230
 23 O     0.00000   -0.13870    0.24727
 24 O     0.00000   -0.00267    0.80157
 25 Mo    0.00000   -0.01548   -3.10968
 26 Mo    0.00000   -0.00246    2.35212
 27 O     2.48465   -0.00257   -0.42362
 28 O    -2.48465   -0.00257   -0.42362
 29 O    -0.00000    0.01602    2.30560
 30 O     0.00000   -0.02293   -3.00914
 31 Mo   -0.00000    0.24298   -0.07640
 32 Mo    0.00000   -0.03088   -0.26711
 33 O     2.62560   -0.02252   -0.23890
 34 O    -2.62560   -0.02252   -0.23890
 35 O    -0.00000    0.06913    2.25412
 36 O     0.00000   -0.02251   -0.07236
 37 Mo    0.00000   -0.08340    0.42797
 38 Mo    0.00000   -0.06467    0.04106
 39 O    -0.00595   -0.00127   -0.03250
 40 O     0.00595   -0.00127   -0.03250
 41 O    -0.00000    0.63491   -1.60035
 42 O    -0.00000    0.01325   -0.04054
 43 Mo   -0.00000    0.28814   -0.37144
 44 Mo    0.00000   -1.09979    0.81804
 45 O     0.46611   -0.00278    0.34402
 46 O    -0.46611   -0.00278    0.34402
 47 O     0.00000   -0.17633    0.27918
 48 O     0.00000   -0.00044    0.80192
 49 Mo   -0.00000    0.00969   -3.09499
 50 Mo    0.00000   -0.00109    2.34112
 51 O     2.47170    0.00133   -0.42560
 52 O    -2.47170    0.00133   -0.42560
 53 O     0.00000   -0.00703    2.30920
 54 O    -0.00000    0.01498   -3.00699
 55 Mo    0.00000   -0.01494    0.13258
 56 Mo    0.00000   -0.00583   -0.32103
 57 O     2.60633    0.01585   -0.24738
 58 O    -2.60633    0.01585   -0.24738
 59 O     0.00000   -0.08387    2.38858
 60 O    -0.00000    0.07978   -0.12716
 61 Mo    0.00000   -0.25360    0.48315
 62 Mo   -0.00000    0.05082    0.01085
 63 O    -0.00401    0.02948   -0.03275
 64 O     0.00401    0.02948   -0.03275
 65 O    -0.00000    0.04986   -0.05894
 66 O    -0.00000    0.01605   -0.04676
 67 Mo   -0.00000    0.13539   -0.30774
 68 Mo    0.00000   -0.08519    0.25590
 69 O     0.28522    0.39128   -0.17814
 70 O    -0.28522    0.39128   -0.17814
 71 O    -0.00000    0.12027    0.23248
 72 O    -0.00000    0.39067    1.79504
 73 N     0.00000   -0.89225   -2.59032
 74 O     0.00000   -0.37061   -0.02459
 75 N    -0.00000    0.74391    0.72067

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.714408   24.528784    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.432336   25.535060    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.283121   25.231860    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.344979   24.483600    ( 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  17:28:24  -2.71   +inf  -639.657360    3      1      
iter:   2  17:31:34  -3.35  -3.10  -639.790628    3      1      
iter:   3  17:34:46  -3.51  -2.58  -639.721263    3      1      
iter:   4  17:37:56  -3.84  -2.58  -639.654558    3      1      
iter:   5  17:41:07  -4.23  -3.32  -639.655872    3      1      
iter:   6  17:44:17  -4.45  -3.58  -639.651691    3      1      
iter:   7  17:47:27  -4.56  -3.63  -639.654044    2      1      
iter:   8  17:50:36  -4.68  -3.81  -639.655520    2      1      
iter:   9  17:53:44  -5.04  -3.65  -639.651513    3      1      
iter:  10  17:56:53  -5.40  -3.70  -639.652749    3      1      
iter:  11  18:00:03  -5.58  -4.17  -639.654092    3      1      
iter:  12  18:03:12  -5.69  -3.90  -639.653551    3      1      
iter:  13  18:06:21  -5.87  -4.13  -639.652568    2      1      
iter:  14  18:09:31  -6.35  -4.35  -639.652877    2      1      
iter:  15  18:12:40  -6.50  -4.63  -639.652392    2      1      
iter:  16  18:15:49  -6.80  -4.26  -639.652779    2      1      
iter:  17  18:18:57  -7.09  -4.83  -639.652928    2      1      
iter:  18  18:22:05  -7.57  -4.89  -639.652855    2      1      

Converged after 18 iterations.

Dipole moment: (-59.225011, -42.084629, -0.528062) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +228.593086
Potential:     -436.241895
External:        +0.000000
XC:            -444.721399
Entropy (-ST):   -1.349909
Local:          +13.392309
--------------------------
Free energy:   -640.327809
Extrapolated:  -639.652855

Fermi level: -5.36032

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.25334    0.05676
  0   322     -5.23742    0.05030
  0   323     -5.16013    0.02645
  0   324     -5.10184    0.01558

  1   321     -5.47865    0.34024
  1   322     -5.46259    0.32689
  1   323     -5.43218    0.29880
  1   324     -5.37696    0.24067



Forces in eV/Ang:
  0 O    -0.00000    0.00480    0.79305
  1 Mo   -0.00000    0.00696   -3.08898
  2 Mo   -0.00000    0.00125    2.36244
  3 O     2.48198    0.00252   -0.42309
  4 O    -2.48198    0.00252   -0.42309
  5 O     0.00000   -0.01259    2.32381
  6 O    -0.00000    0.00363   -3.05062
  7 Mo    0.00000   -0.20806   -0.13368
  8 Mo   -0.00000    0.04871   -0.30573
  9 O     2.62177    0.00803   -0.21386
 10 O    -2.62177    0.00803   -0.21386
 11 O     0.00000   -0.03431    2.09071
 12 O    -0.00000    0.07166   -0.01156
 13 Mo    0.00000   -0.04663    0.23878
 14 Mo    0.00000    0.00263    0.02157
 15 O     0.02047   -0.00596   -0.01784
 16 O    -0.02047   -0.00596   -0.01784
 17 O    -0.00000    0.13988   -0.18503
 18 O     0.00000   -0.06123   -0.04515
 19 Mo    0.00000   -0.18086   -0.04905
 20 Mo   -0.00000    0.13289    0.03321
 21 O     0.13908   -0.12352    0.17507
 22 O    -0.13908   -0.12352    0.17507
 23 O     0.00000   -0.13761    0.24661
 24 O     0.00000   -0.00267    0.80122
 25 Mo    0.00000   -0.01572   -3.11032
 26 Mo    0.00000   -0.00243    2.35258
 27 O     2.48515   -0.00255   -0.42341
 28 O    -2.48515   -0.00255   -0.42341
 29 O    -0.00000    0.01625    2.30752
 30 O     0.00000   -0.02319   -3.00944
 31 Mo   -0.00000    0.24299   -0.07613
 32 Mo    0.00000   -0.03053   -0.26898
 33 O     2.62654   -0.02240   -0.23843
 34 O    -2.62654   -0.02240   -0.23843
 35 O    -0.00000    0.06910    2.25425
 36 O     0.00000   -0.02296   -0.06730
 37 Mo    0.00000   -0.09712    0.39401
 38 Mo    0.00000   -0.06366    0.03369
 39 O    -0.00631   -0.00041   -0.02988
 40 O     0.00631   -0.00041   -0.02988
 41 O    -0.00000    0.63604   -1.51030
 42 O    -0.00000    0.01213   -0.03665
 43 Mo   -0.00000    0.28814   -0.36653
 44 Mo    0.00000   -1.12000    0.79405
 45 O     0.44352    0.01257    0.36260
 46 O    -0.44352    0.01257    0.36260
 47 O     0.00000   -0.17949    0.28228
 48 O     0.00000   -0.00038    0.80146
 49 Mo   -0.00000    0.00945   -3.09573
 50 Mo    0.00000   -0.00114    2.34183
 51 O     2.47210    0.00131   -0.42550
 52 O    -2.47210    0.00131   -0.42550
 53 O     0.00000   -0.00715    2.31040
 54 O    -0.00000    0.01508   -3.00713
 55 Mo    0.00000   -0.01475    0.13301
 56 Mo    0.00000   -0.00659   -0.32068
 57 O     2.60761    0.01570   -0.24711
 58 O    -2.60761    0.01570   -0.24711
 59 O     0.00000   -0.08384    2.38898
 60 O    -0.00000    0.07999   -0.12339
 61 Mo    0.00000   -0.24522    0.46137
 62 Mo   -0.00000    0.04964    0.00993
 63 O    -0.00479    0.02746   -0.03069
 64 O     0.00479    0.02746   -0.03069
 65 O    -0.00000    0.05148   -0.05391
 66 O    -0.00000    0.01349   -0.04282
 67 Mo   -0.00000    0.13486   -0.31308
 68 Mo    0.00000   -0.07899    0.24310
 69 O     0.26408    0.35542   -0.14965
 70 O    -0.26408    0.35542   -0.14965
 71 O    -0.00000    0.12193    0.23762
 72 O    -0.00000    0.43734    1.66088
 73 N     0.00000   -0.79203   -2.40985
 74 O     0.00000   -0.39055   -0.01227
 75 N    -0.00000    0.69441    0.63290

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.701266   24.528256    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.434435   25.522588    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.278703   25.240444    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.333932   24.503081    ( 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  18:43:42  -2.66   +inf  -639.694158    3      1      
iter:   2  18:46:52  -3.33  -3.15  -639.759315    3      1      
iter:   3  18:50:04  -3.78  -2.55  -639.683520    3      1      
iter:   4  18:53:15  -3.90  -3.05  -639.680928    3      1      
iter:   5  18:56:24  -4.22  -3.25  -639.681708    3      1      
iter:   6  18:59:33  -4.39  -3.68  -639.679921    3      1      
iter:   7  19:02:43  -4.39  -3.77  -639.684423    3      1      
iter:   8  19:05:52  -4.75  -3.49  -639.680102    3      1      
iter:   9  19:09:01  -5.13  -3.98  -639.679995    2      1      
iter:  10  19:12:10  -5.22  -4.02  -639.680408    2      1      
iter:  11  19:15:19  -5.67  -4.31  -639.680300    2      1      
iter:  12  19:18:28  -6.02  -4.25  -639.679973    2      1      
iter:  13  19:21:37  -6.27  -4.18  -639.680391    2      1      
iter:  14  19:24:45  -6.53  -4.45  -639.680548    2      1      
iter:  15  19:27:54  -6.38  -4.56  -639.680292    2      1      
iter:  16  19:31:03  -6.53  -4.55  -639.680812    2      1      
iter:  17  19:34:12  -7.00  -4.38  -639.680539    2      1      
iter:  18  19:37:21  -7.21  -4.73  -639.680316    2      1      
iter:  19  19:40:30  -7.51  -4.77  -639.680395    2      1      

Converged after 19 iterations.

Dipole moment: (-59.224803, -42.080438, -0.523561) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +228.443017
Potential:     -436.137454
External:        +0.000000
XC:            -444.704137
Entropy (-ST):   -1.346661
Local:          +13.391511
--------------------------
Free energy:   -640.353725
Extrapolated:  -639.680395

Fermi level: -5.35576

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.24873    0.05675
  0   322     -5.23297    0.05034
  0   323     -5.15668    0.02671
  0   324     -5.09723    0.01558

  1   321     -5.47315    0.33949
  1   322     -5.45805    0.32691
  1   323     -5.42402    0.29526
  1   324     -5.37108    0.23922



Forces in eV/Ang:
  0 O    -0.00000    0.00473    0.79277
  1 Mo   -0.00000    0.00720   -3.08890
  2 Mo   -0.00000    0.00123    2.36315
  3 O     2.48226    0.00250   -0.42300
  4 O    -2.48226    0.00250   -0.42300
  5 O     0.00000   -0.01251    2.32481
  6 O    -0.00000    0.00366   -3.05087
  7 Mo    0.00000   -0.20819   -0.13308
  8 Mo   -0.00000    0.04923   -0.30656
  9 O     2.62234    0.00805   -0.21410
 10 O    -2.62234    0.00805   -0.21410
 11 O     0.00000   -0.03458    2.09088
 12 O    -0.00000    0.07394   -0.00609
 13 Mo    0.00000   -0.05328    0.22899
 14 Mo    0.00000    0.00398    0.02246
 15 O     0.02071   -0.00509   -0.01807
 16 O    -0.02071   -0.00509   -0.01807
 17 O    -0.00000    0.15538   -0.18899
 18 O     0.00000   -0.06100   -0.04645
 19 Mo    0.00000   -0.17685   -0.05227
 20 Mo   -0.00000    0.09256   -0.05837
 21 O     0.13595   -0.12079    0.17706
 22 O    -0.13595   -0.12079    0.17706
 23 O     0.00000   -0.13574    0.24579
 24 O     0.00000   -0.00268    0.80120
 25 Mo    0.00000   -0.01587   -3.11013
 26 Mo    0.00000   -0.00237    2.35304
 27 O     2.48538   -0.00252   -0.42329
 28 O    -2.48538   -0.00252   -0.42329
 29 O    -0.00000    0.01641    2.30921
 30 O     0.00000   -0.02342   -3.00964
 31 Mo   -0.00000    0.24305   -0.07580
 32 Mo    0.00000   -0.03019   -0.27151
 33 O     2.62731   -0.02228   -0.23831
 34 O    -2.62731   -0.02228   -0.23831
 35 O    -0.00000    0.06907    2.25455
 36 O     0.00000   -0.02301   -0.06222
 37 Mo    0.00000   -0.11023    0.36125
 38 Mo    0.00000   -0.06250    0.02681
 39 O    -0.00668    0.00037   -0.02711
 40 O     0.00668    0.00037   -0.02711
 41 O    -0.00000    0.63427   -1.41983
 42 O    -0.00000    0.01088   -0.03193
 43 Mo   -0.00000    0.28802   -0.36365
 44 Mo    0.00000   -1.12501    0.75298
 45 O     0.42146    0.02588    0.38317
 46 O    -0.42146    0.02588    0.38317
 47 O     0.00000   -0.18259    0.28388
 48 O     0.00000   -0.00032    0.80129
 49 Mo   -0.00000    0.00924   -3.09563
 50 Mo    0.00000   -0.00121    2.34252
 51 O     2.47224    0.00129   -0.42547
 52 O    -2.47224    0.00129   -0.42547
 53 O     0.00000   -0.00723    2.31149
 54 O    -0.00000    0.01515   -3.00713
 55 Mo    0.00000   -0.01455    0.13354
 56 Mo    0.00000   -0.00728   -0.32112
 57 O     2.60871    0.01558   -0.24714
 58 O    -2.60871    0.01558   -0.24714
 59 O     0.00000   -0.08379    2.38969
 60 O    -0.00000    0.07964   -0.11915
 61 Mo    0.00000   -0.23766    0.44212
 62 Mo   -0.00000    0.04858    0.00991
 63 O    -0.00579    0.02547   -0.02864
 64 O     0.00579    0.02547   -0.02864
 65 O    -0.00000    0.05344   -0.04946
 66 O    -0.00000    0.01124   -0.03907
 67 Mo   -0.00000    0.13371   -0.32199
 68 Mo    0.00000   -0.07062    0.22754
 69 O     0.24419    0.32087   -0.11694
 70 O    -0.24419    0.32087   -0.11694
 71 O    -0.00000    0.12333    0.24237
 72 O    -0.00000    0.51535    1.53152
 73 N     0.00000   -0.66906   -2.14019
 74 O     0.00000   -0.36625    0.07999
 75 N    -0.00000    0.46393    0.45135

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.689234   24.527843    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.436233   25.511118    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.274090   25.249252    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.322398   24.521658    ( 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  19:59:59  -2.70   +inf  -639.733882    3      1      
iter:   2  20:03:08  -3.13  -2.92  -640.238595    3      1      
iter:   3  20:06:19  -3.57  -2.18  -639.707160    3      1      
iter:   4  20:09:30  -3.74  -2.97  -639.702112    3      1      
iter:   5  20:12:40  -4.06  -3.09  -639.701009    3      1      
iter:   6  20:15:51  -4.40  -3.78  -639.700694    2      1      
iter:   7  20:19:03  -4.45  -3.88  -639.701845    3      1      
iter:   8  20:22:12  -4.59  -3.75  -639.700474    3      1      
iter:   9  20:25:24  -5.00  -4.16  -639.701415    2      1      
iter:  10  20:28:35  -5.34  -3.96  -639.699258    2      1      
iter:  11  20:31:48  -5.49  -3.80  -639.700709    2      1      
iter:  12  20:34:57  -5.89  -4.30  -639.700152    2      1      
iter:  13  20:38:08  -6.16  -4.34  -639.700534    2      1      
iter:  14  20:41:20  -6.37  -4.50  -639.700282    2      1      
iter:  15  20:44:31  -6.67  -4.56  -639.700424    2      1      
iter:  16  20:47:40  -6.68  -4.71  -639.700720    2      1      
iter:  17  20:50:50  -6.82  -4.43  -639.700256    2      1      
iter:  18  20:54:01  -6.93  -4.68  -639.700424    2      1      
iter:  19  20:57:10  -7.14  -4.94  -639.700379    2      1      
iter:  20  21:00:19  -7.59  -5.25  -639.700286    2      1      

Converged after 20 iterations.

Dipole moment: (-59.224626, -42.077174, -0.521396) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +228.218408
Potential:     -435.965132
External:        +0.000000
XC:            -444.671070
Entropy (-ST):   -1.343431
Local:          +13.389223
--------------------------
Free energy:   -640.372002
Extrapolated:  -639.700286

Fermi level: -5.35356

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.24649    0.05673
  0   322     -5.23089    0.05039
  0   323     -5.15553    0.02695
  0   324     -5.09498    0.01557

  1   321     -5.47000    0.33873
  1   322     -5.45586    0.32691
  1   323     -5.41870    0.29215
  1   324     -5.36754    0.23773



Forces in eV/Ang:
  0 O    -0.00000    0.00466    0.79255
  1 Mo   -0.00000    0.00740   -3.08964
  2 Mo   -0.00000    0.00122    2.36344
  3 O     2.48258    0.00252   -0.42304
  4 O    -2.48258    0.00252   -0.42304
  5 O     0.00000   -0.01240    2.32608
  6 O    -0.00000    0.00372   -3.05077
  7 Mo    0.00000   -0.20832   -0.13240
  8 Mo   -0.00000    0.04969   -0.30685
  9 O     2.62292    0.00807   -0.21412
 10 O    -2.62292    0.00807   -0.21412
 11 O     0.00000   -0.03482    2.09080
 12 O    -0.00000    0.07580   -0.00120
 13 Mo    0.00000   -0.05916    0.21840
 14 Mo    0.00000    0.00524    0.02267
 15 O     0.02107   -0.00423   -0.01814
 16 O    -0.02107   -0.00423   -0.01814
 17 O    -0.00000    0.16732   -0.19121
 18 O     0.00000   -0.06087   -0.04786
 19 Mo    0.00000   -0.17323   -0.05284
 20 Mo   -0.00000    0.06186   -0.14208
 21 O     0.13384   -0.11768    0.17893
 22 O    -0.13384   -0.11768    0.17893
 23 O     0.00000   -0.13413    0.24491
 24 O     0.00000   -0.00272    0.80121
 25 Mo    0.00000   -0.01600   -3.11073
 26 Mo    0.00000   -0.00232    2.35312
 27 O     2.48562   -0.00251   -0.42328
 28 O    -2.48562   -0.00251   -0.42328
 29 O    -0.00000    0.01652    2.31119
 30 O     0.00000   -0.02365   -3.00946
 31 Mo   -0.00000    0.24311   -0.07545
 32 Mo    0.00000   -0.02987   -0.27369
 33 O     2.62803   -0.02215   -0.23799
 34 O    -2.62803   -0.02215   -0.23799
 35 O    -0.00000    0.06898    2.25475
 36 O     0.00000   -0.02329   -0.05746
 37 Mo    0.00000   -0.12152    0.32906
 38 Mo    0.00000   -0.06142    0.01958
 39 O    -0.00710    0.00116   -0.02454
 40 O     0.00710    0.00116   -0.02454
 41 O    -0.00000    0.63146   -1.33822
 42 O    -0.00000    0.00970   -0.02774
 43 Mo   -0.00000    0.28776   -0.35824
 44 Mo    0.00000   -1.12445    0.71976
 45 O     0.40004    0.03749    0.40240
 46 O    -0.40004    0.03749    0.40240
 47 O     0.00000   -0.18508    0.28459
 48 O     0.00000   -0.00024    0.80111
 49 Mo   -0.00000    0.00905   -3.09631
 50 Mo    0.00000   -0.00127    2.34281
 51 O     2.47243    0.00126   -0.42554
 52 O    -2.47243    0.00126   -0.42554
 53 O     0.00000   -0.00732    2.31290
 54 O    -0.00000    0.01522   -3.00677
 55 Mo    0.00000   -0.01437    0.13404
 56 Mo    0.00000   -0.00791   -0.32103
 57 O     2.60976    0.01544   -0.24699
 58 O    -2.60976    0.01544   -0.24699
 59 O     0.00000   -0.08373    2.39023
 60 O    -0.00000    0.07922   -0.11542
 61 Mo    0.00000   -0.23019    0.42283
 62 Mo   -0.00000    0.04764    0.00913
 63 O    -0.00659    0.02349   -0.02658
 64 O     0.00659    0.02349   -0.02658
 65 O    -0.00000    0.05534   -0.04531
 66 O    -0.00000    0.00920   -0.03524
 67 Mo   -0.00000    0.13273   -0.32660
 68 Mo    0.00000   -0.06554    0.21645
 69 O     0.22453    0.28736   -0.08658
 70 O    -0.22453    0.28736   -0.08658
 71 O    -0.00000    0.12438    0.24648
 72 O    -0.00000    0.60407    1.40307
 73 N     0.00000   -0.52714   -1.95368
 74 O     0.00000   -0.37956    0.14152
 75 N    -0.00000    0.41195    0.34051

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.678000   24.527867    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.439958   25.498909    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.268192   25.258452    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.312320   24.539901    ( 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  21:18:39  -2.70   +inf  -639.753516    3      1      
iter:   2  21:21:50  -3.14  -2.92  -640.227902    3      1      
iter:   3  21:24:59  -3.62  -2.20  -639.729006    3      1      
iter:   4  21:28:09  -3.74  -2.91  -639.720105    3      1      
iter:   5  21:31:19  -4.09  -3.47  -639.721044    3      1      
iter:   6  21:34:28  -4.35  -3.56  -639.721603    3      1      
iter:   7  21:37:37  -4.47  -3.74  -639.723251    2      1      
iter:   8  21:40:46  -4.66  -3.58  -639.720153    3      1      
iter:   9  21:43:55  -5.04  -4.04  -639.721518    2      1      
iter:  10  21:47:04  -5.34  -3.91  -639.720288    2      1      
iter:  11  21:50:13  -5.52  -4.23  -639.720677    2      1      
iter:  12  21:53:23  -5.79  -4.15  -639.719908    2      1      
iter:  13  21:56:32  -6.30  -4.26  -639.720227    2      1      
iter:  14  21:59:40  -6.46  -4.57  -639.719827    2      1      
iter:  15  22:02:48  -6.50  -4.23  -639.720621    2      1      
iter:  16  22:05:56  -6.58  -4.39  -639.720509    2      1      
iter:  17  22:09:05  -7.02  -4.52  -639.720113    2      1      
iter:  18  22:12:12  -7.45  -4.76  -639.720263    2      1      

Converged after 18 iterations.

Dipole moment: (-59.224473, -42.072175, -0.516918) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +228.197645
Potential:     -435.949031
External:        +0.000000
XC:            -444.686844
Entropy (-ST):   -1.339706
Local:          +13.387820
--------------------------
Free energy:   -640.390116
Extrapolated:  -639.720263

Fermi level: -5.34960

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.24261    0.05676
  0   322     -5.22661    0.05027
  0   323     -5.15254    0.02718
  0   324     -5.09096    0.01556

  1   321     -5.46516    0.33802
  1   322     -5.45169    0.32673
  1   323     -5.41221    0.28960
  1   324     -5.36189    0.23586



Forces in eV/Ang:
  0 O    -0.00000    0.00459    0.79234
  1 Mo   -0.00000    0.00749   -3.09056
  2 Mo   -0.00000    0.00120    2.36335
  3 O     2.48206    0.00250   -0.42334
  4 O    -2.48206    0.00250   -0.42334
  5 O     0.00000   -0.01226    2.32655
  6 O    -0.00000    0.00376   -3.05178
  7 Mo    0.00000   -0.20842   -0.13294
  8 Mo   -0.00000    0.05008   -0.30780
  9 O     2.62338    0.00809   -0.21479
 10 O    -2.62338    0.00809   -0.21479
 11 O     0.00000   -0.03498    2.09082
 12 O    -0.00000    0.07714    0.00261
 13 Mo    0.00000   -0.06410    0.20698
 14 Mo    0.00000    0.00647    0.02211
 15 O     0.02133   -0.00312   -0.01829
 16 O    -0.02133   -0.00312   -0.01829
 17 O    -0.00000    0.17843   -0.19197
 18 O     0.00000   -0.06016   -0.04934
 19 Mo    0.00000   -0.16944   -0.05402
 20 Mo   -0.00000    0.03313   -0.22468
 21 O     0.13136   -0.11394    0.18110
 22 O    -0.13136   -0.11394    0.18110
 23 O     0.00000   -0.13194    0.24527
 24 O     0.00000   -0.00274    0.80122
 25 Mo    0.00000   -0.01607   -3.11153
 26 Mo    0.00000   -0.00228    2.35277
 27 O     2.48505   -0.00249   -0.42354
 28 O    -2.48505   -0.00249   -0.42354
 29 O    -0.00000    0.01661    2.31235
 30 O     0.00000   -0.02379   -3.01046
 31 Mo   -0.00000    0.24310   -0.07627
 32 Mo    0.00000   -0.02954   -0.27659
 33 O     2.62862   -0.02204   -0.23831
 34 O    -2.62862   -0.02204   -0.23831
 35 O    -0.00000    0.06890    2.25506
 36 O     0.00000   -0.02350   -0.05331
 37 Mo    0.00000   -0.13248    0.29724
 38 Mo    0.00000   -0.05983    0.01160
 39 O    -0.00732    0.00183   -0.02180
 40 O     0.00732    0.00183   -0.02180
 41 O    -0.00000    0.62609   -1.25352
 42 O    -0.00000    0.00886   -0.02319
 43 Mo   -0.00000    0.28704   -0.35349
 44 Mo    0.00000   -1.11553    0.67991
 45 O     0.37676    0.04803    0.42051
 46 O    -0.37676    0.04803    0.42051
 47 O     0.00000   -0.18871    0.28804
 48 O     0.00000   -0.00019    0.80091
 49 Mo   -0.00000    0.00891   -3.09715
 50 Mo    0.00000   -0.00130    2.34268
 51 O     2.47178    0.00124   -0.42589
 52 O    -2.47178    0.00124   -0.42589
 53 O     0.00000   -0.00738    2.31353
 54 O    -0.00000    0.01526   -3.00758
 55 Mo    0.00000   -0.01417    0.13344
 56 Mo    0.00000   -0.00855   -0.32167
 57 O     2.61068    0.01531   -0.24745
 58 O    -2.61068    0.01531   -0.24745
 59 O     0.00000   -0.08373    2.39086
 60 O    -0.00000    0.07869   -0.11225
 61 Mo    0.00000   -0.22317    0.40422
 62 Mo   -0.00000    0.04622    0.00769
 63 O    -0.00747    0.02138   -0.02441
 64 O     0.00747    0.02138   -0.02441
 65 O    -0.00000    0.05690   -0.04138
 66 O    -0.00000    0.00659   -0.03123
 67 Mo   -0.00000    0.13201   -0.33450
 68 Mo    0.00000   -0.05678    0.20113
 69 O     0.20931    0.25567   -0.05961
 70 O    -0.20931    0.25567   -0.05961
 71 O    -0.00000    0.12611    0.25223
 72 O    -0.00000    0.65631    1.27585
 73 N     0.00000   -0.41999   -1.72800
 74 O     0.00000   -0.30195    0.26840
 75 N    -0.00000    0.26525    0.04341

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.663735   24.534153    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.448639   25.478829    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.258654   25.268581    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.308101   24.554745    ( 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  22:33:39  -2.45   +inf  -639.897561    4      1      
iter:   2  22:36:49  -2.44  -2.53  -643.002211    4      1      
iter:   3  22:39:59  -2.58  -1.86  -640.299085    4      1      
iter:   4  22:43:10  -3.19  -2.18  -639.811216    3      1      
iter:   5  22:46:19  -3.53  -2.74  -639.765231    3      1      
iter:   6  22:49:29  -4.13  -3.20  -639.755510    3      1      
iter:   7  22:52:38  -4.15  -3.40  -639.750042    2      1      
iter:   8  22:55:47  -4.27  -3.49  -639.754344    3      1      
iter:   9  22:58:56  -4.63  -3.42  -639.750211    2      1      
iter:  10  23:02:05  -4.78  -3.75  -639.749249    3      1      
iter:  11  23:05:13  -4.86  -3.80  -639.749299    3      1      
iter:  12  23:08:22  -5.16  -3.90  -639.750457    3      1      
iter:  13  23:11:31  -5.39  -3.94  -639.748277    2      1      
iter:  14  23:14:41  -5.64  -3.89  -639.749276    2      1      
iter:  15  23:17:49  -6.06  -4.41  -639.749153    2      1      
iter:  16  23:20:57  -6.40  -4.42  -639.749017    2      1      
iter:  17  23:24:06  -6.47  -4.35  -639.749328    2      1      
iter:  18  23:27:14  -6.86  -4.53  -639.749264    2      1      
iter:  19  23:30:23  -7.09  -4.57  -639.748941    2      1      
iter:  20  23:33:32  -6.76  -4.27  -639.749588    2      1      
iter:  21  23:36:41  -7.23  -4.55  -639.749523    2      1      
iter:  22  23:39:50  -7.22  -4.66  -639.749218    2      1      
iter:  23  23:42:58  -7.36  -4.84  -639.749465    2      1      
iter:  24  23:46:06  -7.90  -4.88  -639.749350    2      1      

Converged after 24 iterations.

Dipole moment: (-59.224142, -42.070614, -0.500037) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +229.280784
Potential:     -436.800456
External:        +0.000000
XC:            -444.948721
Entropy (-ST):   -1.335595
Local:          +13.386840
--------------------------
Free energy:   -640.417148
Extrapolated:  -639.749350

Fermi level: -5.33300

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.22582    0.05668
  0   322     -5.21005    0.05028
  0   323     -5.13701    0.02744
  0   324     -5.07408    0.01552

  1   321     -5.44767    0.33729
  1   322     -5.43500    0.32666
  1   323     -5.39482    0.28881
  1   324     -5.34463    0.23513



Forces in eV/Ang:
  0 O    -0.00000    0.00450    0.79234
  1 Mo   -0.00000    0.00754   -3.08953
  2 Mo   -0.00000    0.00115    2.36436
  3 O     2.48236    0.00249   -0.42326
  4 O    -2.48236    0.00249   -0.42326
  5 O     0.00000   -0.01216    2.32711
  6 O    -0.00000    0.00384   -3.05083
  7 Mo    0.00000   -0.20851   -0.13217
  8 Mo   -0.00000    0.05049   -0.30847
  9 O     2.62336    0.00816   -0.21477
 10 O    -2.62336    0.00816   -0.21477
 11 O     0.00000   -0.03506    2.09040
 12 O    -0.00000    0.07863    0.00498
 13 Mo    0.00000   -0.06443    0.20035
 14 Mo    0.00000    0.00739    0.02118
 15 O     0.02104   -0.00223   -0.01844
 16 O    -0.02104   -0.00223   -0.01844
 17 O    -0.00000    0.19276   -0.19049
 18 O     0.00000   -0.05981   -0.05075
 19 Mo    0.00000   -0.16653   -0.06388
 20 Mo    0.00000   -0.03071   -0.33533
 21 O     0.13588   -0.10617    0.18780
 22 O    -0.13588   -0.10617    0.18780
 23 O     0.00000   -0.12854    0.25130
 24 O     0.00000   -0.00271    0.80133
 25 Mo    0.00000   -0.01610   -3.11037
 26 Mo    0.00000   -0.00221    2.35377
 27 O     2.48532   -0.00247   -0.42343
 28 O    -2.48532   -0.00247   -0.42343
 29 O    -0.00000    0.01671    2.31368
 30 O     0.00000   -0.02388   -3.00970
 31 Mo   -0.00000    0.24300   -0.07557
 32 Mo    0.00000   -0.02919   -0.27734
 33 O     2.62874   -0.02218   -0.23808
 34 O    -2.62874   -0.02218   -0.23808
 35 O    -0.00000    0.06870    2.25452
 36 O     0.00000   -0.02253   -0.05233
 37 Mo    0.00000   -0.14748    0.26942
 38 Mo    0.00000   -0.05932    0.00345
 39 O    -0.00776    0.00229   -0.01920
 40 O     0.00776    0.00229   -0.01920
 41 O    -0.00000    0.62552   -1.18433
 42 O    -0.00000    0.00720   -0.01721
 43 Mo   -0.00000    0.28455   -0.35622
 44 Mo    0.00000   -1.09993    0.64484
 45 O     0.35345    0.04675    0.45030
 46 O    -0.35345    0.04675    0.45030
 47 O     0.00000   -0.19415    0.29459
 48 O     0.00000   -0.00012    0.80078
 49 Mo   -0.00000    0.00870   -3.09615
 50 Mo    0.00000   -0.00134    2.34383
 51 O     2.47197    0.00122   -0.42585
 52 O    -2.47197    0.00122   -0.42585
 53 O     0.00000   -0.00732    2.31445
 54 O    -0.00000    0.01522   -3.00657
 55 Mo    0.00000   -0.01392    0.13403
 56 Mo    0.00000   -0.00946   -0.32147
 57 O     2.61115    0.01545   -0.24737
 58 O    -2.61115    0.01545   -0.24737
 59 O     0.00000   -0.08374    2.39053
 60 O    -0.00000    0.07762   -0.11095
 61 Mo    0.00000   -0.21929    0.39519
 62 Mo   -0.00000    0.04627    0.00759
 63 O    -0.00830    0.01976   -0.02340
 64 O     0.00830    0.01976   -0.02340
 65 O    -0.00000    0.05761   -0.04019
 66 O    -0.00000    0.00484   -0.02786
 67 Mo   -0.00000    0.13145   -0.35410
 68 Mo    0.00000   -0.04087    0.17739
 69 O     0.20010    0.23375   -0.03150
 70 O    -0.20010    0.23375   -0.03150
 71 O    -0.00000    0.12887    0.26173
 72 O    -0.00000    0.62376    0.89840
 73 N     0.00000   -0.21379   -1.10247
 74 O    -0.00000    0.03030    0.61037
 75 N     0.00000   -0.20061   -0.40297

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.649429   24.539493    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.458645   25.463603    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.250818   25.278670    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.306194   24.565855    ( 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  23:54:37  -2.57   +inf  -639.778117    3      1      
iter:   2  23:57:47  -3.05  -3.00  -640.062405    4      1      
iter:   3  00:00:59  -3.27  -2.38  -639.845950    3      1      
iter:   4  00:04:09  -3.62  -2.55  -639.767644    3      1      
iter:   5  00:07:19  -3.83  -3.14  -639.765138    3      1      
iter:   6  00:10:29  -4.18  -3.37  -639.758131    3      1      
iter:   7  00:13:38  -4.45  -3.64  -639.760437    2      1      
iter:   8  00:16:48  -4.58  -3.74  -639.758099    2      1      
iter:   9  00:19:57  -5.04  -3.89  -639.759606    2      1      
iter:  10  00:23:07  -5.31  -3.97  -639.759622    3      1      
iter:  11  00:26:16  -5.65  -4.00  -639.759224    3      1      
iter:  12  00:29:26  -5.74  -4.04  -639.758862    3      1      
iter:  13  00:32:36  -6.28  -4.44  -639.758413    2      1      
iter:  14  00:35:45  -6.66  -4.36  -639.759250    2      1      
iter:  15  00:38:55  -6.56  -4.25  -639.758573    2      1      
iter:  16  00:42:05  -6.80  -4.64  -639.758673    2      1      
iter:  17  00:45:15  -6.87  -4.93  -639.758844    2      1      
iter:  18  00:48:25  -7.25  -4.77  -639.758657    2      1      
iter:  19  00:51:35  -7.53  -5.19  -639.758661    2      1      

Converged after 19 iterations.

Dipole moment: (-59.223986, -42.062601, -0.493807) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +229.659833
Potential:     -437.091081
External:        +0.000000
XC:            -445.047837
Entropy (-ST):   -1.332332
Local:          +13.386590
--------------------------
Free energy:   -640.424827
Extrapolated:  -639.758661

Fermi level: -5.32704

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.21974    0.05663
  0   322     -5.20414    0.05030
  0   323     -5.13205    0.02768
  0   324     -5.06820    0.01553

  1   321     -5.44083    0.33657
  1   322     -5.42905    0.32666
  1   323     -5.38814    0.28807
  1   324     -5.33798    0.23436



Forces in eV/Ang:
  0 O    -0.00000    0.00443    0.79169
  1 Mo   -0.00000    0.00752   -3.08967
  2 Mo   -0.00000    0.00110    2.36467
  3 O     2.48255    0.00248   -0.42313
  4 O    -2.48255    0.00248   -0.42313
  5 O     0.00000   -0.01205    2.32797
  6 O    -0.00000    0.00389   -3.05083
  7 Mo    0.00000   -0.20861   -0.13183
  8 Mo   -0.00000    0.05082   -0.30848
  9 O     2.62378    0.00819   -0.21486
 10 O    -2.62378    0.00819   -0.21486
 11 O     0.00000   -0.03511    2.09050
 12 O    -0.00000    0.07942    0.00605
 13 Mo    0.00000   -0.06299    0.19457
 14 Mo   -0.00000    0.00811    0.02097
 15 O     0.02071   -0.00119   -0.01798
 16 O    -0.02071   -0.00119   -0.01798
 17 O    -0.00000    0.20469   -0.19080
 18 O     0.00000   -0.05878   -0.05178
 19 Mo    0.00000   -0.16284   -0.06680
 20 Mo    0.00000   -0.08313   -0.40280
 21 O     0.13667   -0.09897    0.19191
 22 O    -0.13667   -0.09897    0.19191
 23 O     0.00000   -0.12520    0.25059
 24 O     0.00000   -0.00267    0.80073
 25 Mo    0.00000   -0.01611   -3.11043
 26 Mo    0.00000   -0.00215    2.35405
 27 O     2.48546   -0.00243   -0.42327
 28 O    -2.48546   -0.00243   -0.42327
 29 O    -0.00000    0.01675    2.31520
 30 O     0.00000   -0.02400   -3.00978
 31 Mo   -0.00000    0.24297   -0.07531
 32 Mo    0.00000   -0.02890   -0.27736
 33 O     2.62931   -0.02232   -0.23804
 34 O    -2.62931   -0.02232   -0.23804
 35 O    -0.00000    0.06864    2.25489
 36 O     0.00000   -0.02154   -0.05236
 37 Mo    0.00000   -0.16060    0.24644
 38 Mo    0.00000   -0.05833   -0.00205
 39 O    -0.00790    0.00253   -0.01589
 40 O     0.00790    0.00253   -0.01589
 41 O    -0.00000    0.62366   -1.12190
 42 O    -0.00000    0.00672   -0.01319
 43 Mo   -0.00000    0.28059   -0.35310
 44 Mo    0.00000   -1.08084    0.61907
 45 O     0.32958    0.04407    0.47054
 46 O    -0.32958    0.04407    0.47054
 47 O     0.00000   -0.19691    0.29929
 48 O     0.00000   -0.00008    0.79997
 49 Mo   -0.00000    0.00854   -3.09634
 50 Mo    0.00000   -0.00136    2.34421
 51 O     2.47208    0.00119   -0.42574
 52 O    -2.47208    0.00119   -0.42574
 53 O     0.00000   -0.00721    2.31569
 54 O    -0.00000    0.01525   -3.00646
 55 Mo    0.00000   -0.01376    0.13437
 56 Mo    0.00000   -0.01023   -0.32107
 57 O     2.61206    0.01559   -0.24746
 58 O    -2.61206    0.01559   -0.24746
 59 O     0.00000   -0.08385    2.39115
 60 O    -0.00000    0.07655   -0.11009
 61 Mo    0.00000   -0.21653    0.39004
 62 Mo   -0.00000    0.04568    0.00814
 63 O    -0.00927    0.01828   -0.02187
 64 O     0.00927    0.01828   -0.02187
 65 O    -0.00000    0.05752   -0.03791
 66 O    -0.00000    0.00202   -0.02590
 67 Mo   -0.00000    0.13099   -0.36601
 68 Mo    0.00000   -0.02465    0.15407
 69 O     0.19519    0.21811   -0.01609
 70 O    -0.19519    0.21811   -0.01609
 71 O    -0.00000    0.12939    0.26799
 72 O    -0.00000    0.73468    0.73443
 73 N     0.00000   -0.13770   -0.89720
 74 O    -0.00000    0.27574    0.87077
 75 N     0.00000   -0.55617   -0.81627

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.636817   24.545152    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.468463   25.448522    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.243973   25.288822    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.303914   24.574611    ( 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  01:13:29  -2.65   +inf  -639.775038    3      1      
iter:   2  01:16:39  -3.26  -3.21  -639.774781    3      1      
iter:   3  01:19:51  -3.56  -2.89  -639.816815    2      1      
iter:   4  01:23:02  -3.78  -2.81  -639.768614    3      1      
iter:   5  01:26:13  -3.97  -3.11  -639.767452    3      1      
iter:   6  01:29:24  -4.27  -3.60  -639.763735    2      1      
iter:   7  01:32:35  -4.44  -3.72  -639.765541    3      1      
iter:   8  01:35:46  -4.78  -3.86  -639.763712    3      1      
iter:   9  01:38:55  -5.29  -3.82  -639.764846    3      1      
iter:  10  01:42:05  -5.52  -4.21  -639.765430    2      1      
iter:  11  01:45:15  -5.79  -4.05  -639.763854    3      1      
iter:  12  01:48:25  -5.96  -3.94  -639.764602    2      1      
iter:  13  01:51:35  -6.53  -4.53  -639.764400    2      1      
iter:  14  01:54:44  -6.81  -4.44  -639.764551    2      1      
iter:  15  01:57:53  -6.85  -4.50  -639.764277    2      1      
iter:  16  02:01:03  -6.75  -4.38  -639.764547    2      1      
iter:  17  02:04:12  -7.22  -4.79  -639.764373    2      1      
iter:  18  02:07:22  -7.23  -4.56  -639.764838    2      1      
iter:  19  02:10:31  -7.69  -4.63  -639.764661    2      1      

Converged after 19 iterations.

Dipole moment: (-59.223857, -42.058299, -0.491364) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +229.868785
Potential:     -437.244403
External:        +0.000000
XC:            -445.111762
Entropy (-ST):   -1.329231
Local:          +13.387335
--------------------------
Free energy:   -640.429276
Extrapolated:  -639.764661

Fermi level: -5.32501

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.21769    0.05662
  0   322     -5.20183    0.05019
  0   323     -5.13083    0.02788
  0   324     -5.06622    0.01554

  1   321     -5.43812    0.33602
  1   322     -5.42688    0.32654
  1   323     -5.38583    0.28780
  1   324     -5.33529    0.23363



Forces in eV/Ang:
  0 O    -0.00000    0.00437    0.79146
  1 Mo   -0.00000    0.00750   -3.09068
  2 Mo   -0.00000    0.00105    2.36368
  3 O     2.48203    0.00247   -0.42362
  4 O    -2.48203    0.00247   -0.42362
  5 O     0.00000   -0.01193    2.32798
  6 O    -0.00000    0.00394   -3.05160
  7 Mo    0.00000   -0.20870   -0.13229
  8 Mo   -0.00000    0.05109   -0.30928
  9 O     2.62403    0.00823   -0.21533
 10 O    -2.62403    0.00823   -0.21533
 11 O     0.00000   -0.03511    2.09060
 12 O    -0.00000    0.08039    0.00658
 13 Mo    0.00000   -0.06018    0.18932
 14 Mo   -0.00000    0.00844    0.02014
 15 O     0.02055   -0.00022   -0.01740
 16 O    -0.02055   -0.00022   -0.01740
 17 O    -0.00000    0.21304   -0.19040
 18 O     0.00000   -0.05817   -0.05247
 19 Mo    0.00000   -0.16054   -0.06854
 20 Mo    0.00000   -0.12649   -0.46384
 21 O     0.13888   -0.09179    0.19580
 22 O    -0.13888   -0.09179    0.19580
 23 O     0.00000   -0.12182    0.24992
 24 O     0.00000   -0.00265    0.80052
 25 Mo    0.00000   -0.01609   -3.11136
 26 Mo    0.00000   -0.00212    2.35305
 27 O     2.48490   -0.00240   -0.42374
 28 O    -2.48490   -0.00240   -0.42374
 29 O    -0.00000    0.01676    2.31575
 30 O     0.00000   -0.02401   -3.01069
 31 Mo   -0.00000    0.24292   -0.07581
 32 Mo    0.00000   -0.02854   -0.27770
 33 O     2.62973   -0.02249   -0.23841
 34 O    -2.62973   -0.02249   -0.23841
 35 O    -0.00000    0.06856    2.25530
 36 O     0.00000   -0.02059   -0.05313
 37 Mo    0.00000   -0.17248    0.22515
 38 Mo    0.00000   -0.05748   -0.00778
 39 O    -0.00775    0.00270   -0.01297
 40 O     0.00775    0.00270   -0.01297
 41 O    -0.00000    0.62297   -1.07407
 42 O    -0.00000    0.00585   -0.00946
 43 Mo   -0.00000    0.27770   -0.34854
 44 Mo    0.00000   -1.06194    0.61604
 45 O     0.30857    0.03909    0.49134
 46 O    -0.30857    0.03909    0.49134
 47 O     0.00000   -0.19902    0.30148
 48 O     0.00000   -0.00003    0.79957
 49 Mo   -0.00000    0.00837   -3.09741
 50 Mo    0.00000   -0.00134    2.34332
 51 O     2.47151    0.00117   -0.42624
 52 O    -2.47151    0.00117   -0.42624
 53 O     0.00000   -0.00708    2.31604
 54 O    -0.00000    0.01519   -3.00716
 55 Mo    0.00000   -0.01358    0.13397
 56 Mo    0.00000   -0.01102   -0.32110
 57 O     2.61270    0.01574   -0.24793
 58 O    -2.61270    0.01574   -0.24793
 59 O     0.00000   -0.08395    2.39172
 60 O    -0.00000    0.07524   -0.11000
 61 Mo    0.00000   -0.21463    0.38555
 62 Mo   -0.00000    0.04546    0.00796
 63 O    -0.00984    0.01693   -0.02060
 64 O     0.00984    0.01693   -0.02060
 65 O    -0.00000    0.05767   -0.03626
 66 O     0.00000    0.00021   -0.02395
 67 Mo   -0.00000    0.12994   -0.37220
 68 Mo    0.00000   -0.01330    0.13891
 69 O     0.19087    0.20554   -0.00380
 70 O    -0.19087    0.20554   -0.00380
 71 O    -0.00000    0.12967    0.27213
 72 O    -0.00000    0.85524    0.55804
 73 N     0.00000   -0.06100   -0.57419
 74 O    -0.00000    0.41220    1.00435
 75 N     0.00000   -0.80536   -1.10588

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.627198   24.549660    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.476347   25.436644    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.238270   25.298448    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.302687   24.579622    ( 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  02:36:01  -2.85   +inf  -639.766871    3      1      
iter:   2  02:39:13  -3.48  -3.51  -639.791041    3      1      
iter:   3  02:42:23  -3.79  -3.02  -639.769208    3      1      
iter:   4  02:45:33  -3.96  -3.07  -639.768306    3      1      
iter:   5  02:48:43  -4.24  -3.59  -639.768365    3      1      
iter:   6  02:51:55  -4.43  -3.78  -639.766586    2      1      
iter:   7  02:55:06  -4.82  -3.97  -639.766846    2      1      
iter:   8  02:58:17  -5.22  -4.02  -639.766676    2      1      
iter:   9  03:01:27  -5.41  -4.02  -639.768232    2      1      
iter:  10  03:04:37  -5.85  -4.06  -639.766843    2      1      
iter:  11  03:07:49  -6.24  -4.21  -639.767297    2      1      
iter:  12  03:10:59  -6.69  -4.46  -639.767289    2      1      
iter:  13  03:14:10  -6.80  -4.61  -639.767218    2      1      
iter:  14  03:17:22  -6.69  -4.81  -639.767285    2      1      
iter:  15  03:20:32  -6.94  -4.89  -639.767093    2      1      
iter:  16  03:23:43  -7.40  -4.70  -639.767272    2      1      

Converged after 16 iterations.

Dipole moment: (-59.223774, -42.055787, -0.492868) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +229.892369
Potential:     -437.258776
External:        +0.000000
XC:            -445.126643
Entropy (-ST):   -1.327223
Local:          +13.389389
--------------------------
Free energy:   -640.430884
Extrapolated:  -639.767272

Fermi level: -5.32653

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.21908    0.05657
  0   322     -5.20333    0.05018
  0   323     -5.13300    0.02804
  0   324     -5.06778    0.01554

  1   321     -5.43914    0.33561
  1   322     -5.42836    0.32651
  1   323     -5.38725    0.28769
  1   324     -5.33651    0.23330



Forces in eV/Ang:
  0 O    -0.00000    0.00432    0.79141
  1 Mo   -0.00000    0.00745   -3.09120
  2 Mo    0.00000    0.00100    2.36327
  3 O     2.48191    0.00246   -0.42368
  4 O    -2.48191    0.00246   -0.42368
  5 O     0.00000   -0.01186    2.32827
  6 O    -0.00000    0.00399   -3.05167
  7 Mo    0.00000   -0.20880   -0.13187
  8 Mo   -0.00000    0.05127   -0.30888
  9 O     2.62426    0.00824   -0.21540
 10 O    -2.62426    0.00824   -0.21540
 11 O     0.00000   -0.03508    2.09070
 12 O    -0.00000    0.08112    0.00654
 13 Mo    0.00000   -0.05656    0.18599
 14 Mo   -0.00000    0.00857    0.01895
 15 O     0.02031    0.00042   -0.01744
 16 O    -0.02031    0.00042   -0.01744
 17 O    -0.00000    0.21853   -0.19243
 18 O     0.00000   -0.05774   -0.05330
 19 Mo    0.00000   -0.15920   -0.06808
 20 Mo    0.00000   -0.16439   -0.51132
 21 O     0.14082   -0.08628    0.19879
 22 O    -0.14082   -0.08628    0.19879
 23 O     0.00000   -0.11956    0.24814
 24 O     0.00000   -0.00262    0.80044
 25 Mo    0.00000   -0.01605   -3.11180
 26 Mo    0.00000   -0.00209    2.35270
 27 O     2.48475   -0.00238   -0.42379
 28 O    -2.48475   -0.00238   -0.42379
 29 O    -0.00000    0.01676    2.31645
 30 O     0.00000   -0.02403   -3.01089
 31 Mo   -0.00000    0.24288   -0.07539
 32 Mo    0.00000   -0.02832   -0.27672
 33 O     2.63010   -0.02266   -0.23845
 34 O    -2.63010   -0.02266   -0.23845
 35 O    -0.00000    0.06848    2.25555
 36 O     0.00000   -0.01982   -0.05429
 37 Mo    0.00000   -0.18114    0.21035
 38 Mo    0.00000   -0.05706   -0.01169
 39 O    -0.00774    0.00280   -0.01149
 40 O     0.00774    0.00280   -0.01149
 41 O    -0.00000    0.62233   -1.04237
 42 O    -0.00000    0.00516   -0.00752
 43 Mo   -0.00000    0.27527   -0.34448
 44 Mo    0.00000   -1.04125    0.62019
 45 O     0.29493    0.03345    0.50533
 46 O    -0.29493    0.03345    0.50533
 47 O     0.00000   -0.19969    0.30130
 48 O     0.00000    0.00001    0.79936
 49 Mo   -0.00000    0.00823   -3.09797
 50 Mo    0.00000   -0.00133    2.34301
 51 O     2.47136    0.00115   -0.42631
 52 O    -2.47136    0.00115   -0.42631
 53 O     0.00000   -0.00697    2.31662
 54 O    -0.00000    0.01516   -3.00720
 55 Mo    0.00000   -0.01345    0.13438
 56 Mo    0.00000   -0.01156   -0.32025
 57 O     2.61321    0.01590   -0.24804
 58 O    -2.61321    0.01590   -0.24804
 59 O     0.00000   -0.08402    2.39210
 60 O    -0.00000    0.07401   -0.11014
 61 Mo    0.00000   -0.21412    0.38404
 62 Mo   -0.00000    0.04552    0.00782
 63 O    -0.01041    0.01607   -0.02041
 64 O     0.01041    0.01607   -0.02041
 65 O    -0.00000    0.05771   -0.03497
 66 O     0.00000   -0.00095   -0.02316
 67 Mo   -0.00000    0.12924   -0.37371
 68 Mo    0.00000   -0.00552    0.12912
 69 O     0.18916    0.19958    0.00192
 70 O    -0.18916    0.19958    0.00192
 71 O    -0.00000    0.12938    0.27386
 72 O    -0.00000    0.91761    0.43118
 73 N     0.00000   -0.04416   -0.33730
 74 O    -0.00000    0.41486    1.03463
 75 N     0.00000   -0.95327   -1.19667

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.619066   24.553560    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.482162   25.426702    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.233088   25.308020    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.301653   24.583212    ( 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  03:49:48  -2.96   +inf  -639.770535    3      1      
iter:   2  03:52:58  -3.58  -3.48  -639.771494    3      1      
iter:   3  03:56:08  -3.94  -3.10  -639.772788    3      1      
iter:   4  03:59:17  -4.15  -3.45  -639.766958    3      1      
iter:   5  04:02:26  -4.23  -3.30  -639.769056    2      1      
iter:   6  04:05:35  -4.51  -3.99  -639.768175    3      1      
iter:   7  04:08:44  -4.89  -4.15  -639.767833    2      1      
iter:   8  04:11:53  -5.34  -4.06  -639.769764    3      1      
iter:   9  04:15:02  -5.58  -3.85  -639.768141    3      1      
iter:  10  04:18:10  -5.81  -4.09  -639.768364    3      1      
iter:  11  04:21:19  -5.95  -4.23  -639.768486    2      1      
iter:  12  04:24:27  -6.27  -4.56  -639.768398    2      1      
iter:  13  04:27:35  -6.76  -4.74  -639.768238    2      1      
iter:  14  04:30:43  -6.99  -4.68  -639.768982    2      1      
iter:  15  04:33:51  -6.83  -4.25  -639.768260    2      1      
iter:  16  04:36:58  -7.07  -4.86  -639.768181    2      1      
iter:  17  04:40:06  -7.36  -4.69  -639.768271    2      1      
iter:  18  04:43:14  -7.78  -4.89  -639.768388    2      1      

Converged after 18 iterations.

Dipole moment: (-59.223753, -42.054997, -0.495501) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +229.805296
Potential:     -437.181974
External:        +0.000000
XC:            -445.118903
Entropy (-ST):   -1.325719
Local:          +13.390052
--------------------------
Free energy:   -640.431247
Extrapolated:  -639.768388

Fermi level: -5.32910

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.22152    0.05651
  0   322     -5.20581    0.05015
  0   323     -5.13606    0.02816
  0   324     -5.07024    0.01553

  1   321     -5.44137    0.33533
  1   322     -5.43081    0.32640
  1   323     -5.38985    0.28772
  1   324     -5.33888    0.23308



Forces in eV/Ang:
  0 O    -0.00000    0.00428    0.79139
  1 Mo   -0.00000    0.00742   -3.09128
  2 Mo    0.00000    0.00096    2.36343
  3 O     2.48192    0.00245   -0.42367
  4 O    -2.48192    0.00245   -0.42367
  5 O     0.00000   -0.01180    2.32847
  6 O    -0.00000    0.00404   -3.05158
  7 Mo    0.00000   -0.20881   -0.13204
  8 Mo   -0.00000    0.05141   -0.30927
  9 O     2.62421    0.00829   -0.21546
 10 O    -2.62421    0.00829   -0.21546
 11 O     0.00000   -0.03504    2.09063
 12 O    -0.00000    0.08172    0.00614
 13 Mo    0.00000   -0.05251    0.18481
 14 Mo   -0.00000    0.00843    0.01905
 15 O     0.02000    0.00096   -0.01693
 16 O    -0.02000    0.00096   -0.01693
 17 O    -0.00000    0.22194   -0.19207
 18 O     0.00000   -0.05753   -0.05368
 19 Mo    0.00000   -0.15877   -0.07009
 20 Mo    0.00000   -0.19502   -0.55054
 21 O     0.14270   -0.08145    0.20121
 22 O    -0.14270   -0.08145    0.20121
 23 O     0.00000   -0.11722    0.24632
 24 O     0.00000   -0.00259    0.80038
 25 Mo    0.00000   -0.01599   -3.11182
 26 Mo    0.00000   -0.00207    2.35287
 27 O     2.48474   -0.00236   -0.42377
 28 O    -2.48474   -0.00236   -0.42377
 29 O    -0.00000    0.01677    2.31696
 30 O     0.00000   -0.02405   -3.01091
 31 Mo   -0.00000    0.24282   -0.07558
 32 Mo    0.00000   -0.02810   -0.27642
 33 O     2.63019   -0.02283   -0.23852
 34 O    -2.63019   -0.02283   -0.23852
 35 O    -0.00000    0.06844    2.25560
 36 O     0.00000   -0.01890   -0.05567
 37 Mo    0.00000   -0.18924    0.19948
 38 Mo    0.00000   -0.05665   -0.01391
 39 O    -0.00772    0.00283   -0.00980
 40 O     0.00772    0.00283   -0.00980
 41 O    -0.00000    0.62230   -1.01745
 42 O    -0.00000    0.00454   -0.00563
 43 Mo   -0.00000    0.27412   -0.34259
 44 Mo    0.00000   -1.02334    0.63335
 45 O     0.28407    0.02757    0.51566
 46 O    -0.28407    0.02757    0.51566
 47 O     0.00000   -0.19957    0.30032
 48 O     0.00000    0.00003    0.79920
 49 Mo   -0.00000    0.00809   -3.09811
 50 Mo    0.00000   -0.00130    2.34321
 51 O     2.47135    0.00114   -0.42632
 52 O    -2.47135    0.00114   -0.42632
 53 O     0.00000   -0.00688    2.31706
 54 O    -0.00000    0.01511   -3.00713
 55 Mo    0.00000   -0.01337    0.13429
 56 Mo    0.00000   -0.01204   -0.32021
 57 O     2.61344    0.01603   -0.24815
 58 O    -2.61344    0.01603   -0.24815
 59 O     0.00000   -0.08410    2.39223
 60 O    -0.00000    0.07262   -0.11049
 61 Mo    0.00000   -0.21345    0.38329
 62 Mo   -0.00000    0.04573    0.00860
 63 O    -0.01084    0.01540   -0.01985
 64 O     0.01084    0.01540   -0.01985
 65 O    -0.00000    0.05770   -0.03395
 66 O     0.00000   -0.00174   -0.02263
 67 Mo   -0.00000    0.12766   -0.37535
 68 Mo    0.00000    0.00081    0.12003
 69 O     0.18913    0.19634    0.00435
 70 O    -0.18913    0.19634    0.00435
 71 O    -0.00000    0.12874    0.27392
 72 O    -0.00000    0.94646    0.33143
 73 N     0.00000   -0.06339   -0.16872
 74 O    -0.00000    0.37597    0.98744
 75 N     0.00000   -0.97463   -1.26172

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.612520   24.556304    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.485592   25.418911    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.227967   25.317228    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.300943   24.585033    ( 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  05:06:32  -3.12   +inf  -639.769304    3      1      
iter:   2  05:09:44  -3.76  -3.50  -639.779191    3      1      
iter:   3  05:12:58  -4.07  -3.24  -639.769469    3      1      
iter:   4  05:16:07  -4.32  -3.15  -639.771843    3      1      
iter:   5  05:19:18  -4.48  -3.59  -639.769491    3      1      
iter:   6  05:22:28  -4.73  -4.18  -639.769628    2      1      
iter:   7  05:25:38  -4.99  -4.23  -639.768729    2      1      
iter:   8  05:28:48  -5.36  -3.99  -639.770299    2      1      
iter:   9  05:31:57  -5.85  -4.04  -639.769920    2      1      
iter:  10  05:35:06  -6.09  -4.23  -639.769566    2      1      
iter:  11  05:38:15  -6.20  -4.30  -639.769476    2      1      
iter:  12  05:41:23  -6.31  -4.66  -639.769417    2      1      
iter:  13  05:44:32  -6.72  -4.84  -639.769365    2      1      
iter:  14  05:47:41  -7.18  -4.76  -639.769749    2      1      
iter:  15  05:50:50  -7.43  -4.54  -639.769379    2      1      

Converged after 15 iterations.

Dipole moment: (-59.223745, -42.055398, -0.498848) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +229.654409
Potential:     -437.053795
External:        +0.000000
XC:            -445.098586
Entropy (-ST):   -1.325063
Local:          +13.391125
--------------------------
Free energy:   -640.431910
Extrapolated:  -639.769379

Fermi level: -5.33200

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.22425    0.05644
  0   322     -5.20902    0.05027
  0   323     -5.13941    0.02827
  0   324     -5.07324    0.01554

  1   321     -5.44399    0.33510
  1   322     -5.43385    0.32652
  1   323     -5.39269    0.28766
  1   324     -5.34188    0.23320



Forces in eV/Ang:
  0 O    -0.00000    0.00425    0.79120
  1 Mo   -0.00000    0.00738   -3.09085
  2 Mo    0.00000    0.00093    2.36426
  3 O     2.48270    0.00244   -0.42333
  4 O    -2.48270    0.00244   -0.42333
  5 O     0.00000   -0.01180    2.32945
  6 O    -0.00000    0.00406   -3.05079
  7 Mo    0.00000   -0.20885   -0.13141
  8 Mo   -0.00000    0.05153   -0.30878
  9 O     2.62435    0.00828   -0.21498
 10 O    -2.62435    0.00828   -0.21498
 11 O     0.00000   -0.03500    2.09112
 12 O    -0.00000    0.08223    0.00611
 13 Mo    0.00000   -0.04827    0.18556
 14 Mo   -0.00000    0.00825    0.01917
 15 O     0.01965    0.00123   -0.01667
 16 O    -0.01965    0.00123   -0.01667
 17 O    -0.00000    0.22424   -0.19434
 18 O     0.00000   -0.05743   -0.05388
 19 Mo    0.00000   -0.15886   -0.07068
 20 Mo    0.00000   -0.21964   -0.58299
 21 O     0.14430   -0.07871    0.20222
 22 O    -0.14430   -0.07871    0.20222
 23 O     0.00000   -0.11528    0.24476
 24 O     0.00000   -0.00255    0.80015
 25 Mo    0.00000   -0.01594   -3.11135
 26 Mo    0.00000   -0.00205    2.35375
 27 O     2.48551   -0.00234   -0.42343
 28 O    -2.48551   -0.00234   -0.42343
 29 O    -0.00000    0.01678    2.31815
 30 O     0.00000   -0.02407   -3.01019
 31 Mo   -0.00000    0.24278   -0.07490
 32 Mo    0.00000   -0.02797   -0.27520
 33 O     2.63047   -0.02299   -0.23810
 34 O    -2.63047   -0.02299   -0.23810
 35 O    -0.00000    0.06840    2.25618
 36 O     0.00000   -0.01805   -0.05674
 37 Mo    0.00000   -0.19532    0.19297
 38 Mo    0.00000   -0.05652   -0.01493
 39 O    -0.00776    0.00290   -0.00873
 40 O     0.00776    0.00290   -0.00873
 41 O    -0.00000    0.62247   -1.00241
 42 O    -0.00000    0.00410   -0.00471
 43 Mo   -0.00000    0.27307   -0.33979
 44 Mo    0.00000   -1.00354    0.66437
 45 O     0.27553    0.02223    0.52439
 46 O    -0.27553    0.02223    0.52439
 47 O     0.00000   -0.19884    0.29917
 48 O     0.00000    0.00005    0.79891
 49 Mo   -0.00000    0.00799   -3.09773
 50 Mo    0.00000   -0.00130    2.34409
 51 O     2.47213    0.00113   -0.42598
 52 O    -2.47213    0.00113   -0.42598
 53 O     0.00000   -0.00679    2.31827
 54 O    -0.00000    0.01509   -3.00635
 55 Mo    0.00000   -0.01330    0.13496
 56 Mo    0.00000   -0.01239   -0.31957
 57 O     2.61377    0.01618   -0.24773
 58 O    -2.61377    0.01618   -0.24773
 59 O     0.00000   -0.08416    2.39283
 60 O    -0.00000    0.07135   -0.11047
 61 Mo    0.00000   -0.21320    0.38437
 62 Mo   -0.00000    0.04602    0.00967
 63 O    -0.01116    0.01502   -0.01967
 64 O     0.01116    0.01502   -0.01967
 65 O    -0.00000    0.05765   -0.03272
 66 O     0.00000   -0.00214   -0.02273
 67 Mo   -0.00000    0.12638   -0.37303
 68 Mo   -0.00000    0.00241    0.11486
 69 O     0.18816    0.19560    0.00686
 70 O    -0.18816    0.19560    0.00686
 71 O    -0.00000    0.12748    0.27387
 72 O    -0.00000    0.98101    0.23121
 73 N     0.00000   -0.06128   -0.03667
 74 O    -0.00000    0.28553    0.94755
 75 N     0.00000   -0.92552   -1.26451

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.606065   24.558576    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.489204   25.410619    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.222360   25.327757    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.300330   24.586606    ( 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  06:23:19  -3.05   +inf  -639.832503    3      1      
iter:   2  06:26:31  -2.96  -2.77  -641.062679    4      1      
iter:   3  06:29:41  -3.29  -2.01  -639.777634    4      1      
iter:   4  06:32:50  -3.82  -3.19  -639.771303    3      1      
iter:   5  06:35:59  -4.20  -3.75  -639.770927    3      1      
iter:   6  06:39:08  -4.44  -3.98  -639.770980    2      1      
iter:   7  06:42:16  -4.81  -4.14  -639.770461    2      1      
iter:   8  06:45:25  -4.79  -4.11  -639.775985    3      1      
iter:   9  06:48:34  -5.43  -3.46  -639.771008    3      1      
iter:  10  06:51:43  -5.55  -4.04  -639.771025    3      1      
iter:  11  06:54:52  -5.90  -4.26  -639.770789    2      1      
iter:  12  06:58:02  -6.04  -4.51  -639.771190    2      1      
iter:  13  07:01:11  -6.13  -4.33  -639.770461    2      1      
iter:  14  07:04:20  -6.54  -4.45  -639.770732    2      1      
iter:  15  07:07:29  -6.99  -4.83  -639.770701    2      1      
iter:  16  07:10:38  -7.30  -4.86  -639.770686    2      1      
iter:  17  07:13:47  -7.28  -4.80  -639.770791    2      1      
iter:  18  07:16:55  -7.38  -4.96  -639.770755    2      1      
iter:  19  07:20:04  -7.56  -5.09  -639.770838    2      1      

Converged after 19 iterations.

Dipole moment: (-59.223747, -42.055716, -0.502691) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +229.493488
Potential:     -436.927596
External:        +0.000000
XC:            -445.067424
Entropy (-ST):   -1.323869
Local:          +13.392628
--------------------------
Free energy:   -640.432772
Extrapolated:  -639.770838

Fermi level: -5.33613

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.22833    0.05642
  0   322     -5.21269    0.05009
  0   323     -5.14370    0.02831
  0   324     -5.07716    0.01551

  1   321     -5.44808    0.33506
  1   322     -5.43767    0.32625
  1   323     -5.39705    0.28789
  1   324     -5.34567    0.23281



Forces in eV/Ang:
  0 O    -0.00000    0.00422    0.79178
  1 Mo   -0.00000    0.00733   -3.09176
  2 Mo    0.00000    0.00088    2.36341
  3 O     2.48144    0.00244   -0.42373
  4 O    -2.48144    0.00244   -0.42373
  5 O     0.00000   -0.01173    2.32858
  6 O    -0.00000    0.00411   -3.05154
  7 Mo    0.00000   -0.20887   -0.13242
  8 Mo   -0.00000    0.05160   -0.30935
  9 O     2.62413    0.00828   -0.21568
 10 O    -2.62413    0.00828   -0.21568
 11 O     0.00000   -0.03494    2.09096
 12 O    -0.00000    0.08271    0.00481
 13 Mo    0.00000   -0.04406    0.18398
 14 Mo    0.00000    0.00802    0.01826
 15 O     0.01947    0.00164   -0.01675
 16 O    -0.01947    0.00164   -0.01675
 17 O    -0.00000    0.22683   -0.19722
 18 O     0.00000   -0.05726   -0.05434
 19 Mo    0.00000   -0.15898   -0.07114
 20 Mo    0.00000   -0.25095   -0.62067
 21 O     0.14642   -0.07527    0.20426
 22 O    -0.14642   -0.07527    0.20426
 23 O     0.00000   -0.11394    0.24379
 24 O     0.00000   -0.00254    0.80066
 25 Mo    0.00000   -0.01587   -3.11222
 26 Mo    0.00000   -0.00204    2.35294
 27 O     2.48424   -0.00233   -0.42382
 28 O    -2.48424   -0.00233   -0.42382
 29 O    -0.00000    0.01676    2.31757
 30 O     0.00000   -0.02402   -3.01106
 31 Mo   -0.00000    0.24275   -0.07589
 32 Mo    0.00000   -0.02782   -0.27514
 33 O     2.63040   -0.02313   -0.23884
 34 O    -2.63040   -0.02313   -0.23884
 35 O    -0.00000    0.06838    2.25596
 36 O     0.00000   -0.01736   -0.05849
 37 Mo    0.00000   -0.20132    0.18473
 38 Mo    0.00000   -0.05633   -0.01723
 39 O    -0.00773    0.00288   -0.00809
 40 O     0.00773    0.00288   -0.00809
 41 O    -0.00000    0.62139   -0.98423
 42 O    -0.00000    0.00350   -0.00351
 43 Mo   -0.00000    0.27266   -0.33882
 44 Mo    0.00000   -0.98396    0.68406
 45 O     0.27090    0.01654    0.53009
 46 O    -0.27090    0.01654    0.53009
 47 O     0.00000   -0.19833    0.29777
 48 O     0.00000    0.00008    0.79935
 49 Mo   -0.00000    0.00789   -3.09866
 50 Mo    0.00000   -0.00126    2.34329
 51 O     2.47088    0.00111   -0.42638
 52 O    -2.47088    0.00111   -0.42638
 53 O     0.00000   -0.00671    2.31767
 54 O    -0.00000    0.01499   -3.00713
 55 Mo    0.00000   -0.01326    0.13402
 56 Mo    0.00000   -0.01273   -0.32005
 57 O     2.61377    0.01631   -0.24850
 58 O    -2.61377    0.01631   -0.24850
 59 O     0.00000   -0.08424    2.39262
 60 O    -0.00000    0.07012   -0.11089
 61 Mo    0.00000   -0.21330    0.38367
 62 Mo   -0.00000    0.04633    0.00911
 63 O    -0.01131    0.01456   -0.01973
 64 O     0.01131    0.01456   -0.01973
 65 O    -0.00000    0.05752   -0.03301
 66 O     0.00000   -0.00246   -0.02246
 67 Mo   -0.00000    0.12495   -0.37276
 68 Mo   -0.00000    0.00835    0.10810
 69 O     0.19117    0.19625    0.00483
 70 O    -0.19117    0.19625    0.00483
 71 O    -0.00000    0.12726    0.27367
 72 O    -0.00000    1.01506    0.15255
 73 N     0.00000   -0.00580    0.06123
 74 O    -0.00000    0.17555    0.86751
 75 N     0.00000   -0.88810   -1.20644

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.600854   24.560037    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.492172   25.403250    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.215595   25.338047    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.300856   24.587228    ( 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  07:46:02  -3.12   +inf  -639.773023    3      1      
iter:   2  07:49:13  -3.38  -3.05  -640.146066    3      1      
iter:   3  07:52:23  -3.68  -2.34  -639.769869    3      1      
iter:   4  07:55:33  -4.19  -3.43  -639.770288    3      1      
iter:   5  07:58:43  -4.53  -3.63  -639.771297    3      1      
iter:   6  08:01:53  -4.74  -4.12  -639.770860    2      1      
iter:   7  08:05:04  -4.99  -4.28  -639.771183    2      1      
iter:   8  08:08:15  -5.40  -4.32  -639.770721    2      1      
iter:   9  08:11:27  -5.79  -4.25  -639.771993    2      1      
iter:  10  08:14:36  -6.02  -4.04  -639.771108    2      1      
iter:  11  08:17:47  -6.16  -4.49  -639.770929    2      1      
iter:  12  08:20:58  -6.40  -4.51  -639.771032    2      1      
iter:  13  08:24:09  -6.85  -4.83  -639.770974    2      1      
iter:  14  08:27:19  -7.22  -4.79  -639.771068    2      1      
iter:  15  08:30:31  -7.28  -5.00  -639.770847    2      1      
iter:  16  08:33:41  -7.37  -4.57  -639.771199    2      1      
iter:  17  08:36:51  -7.54  -4.75  -639.771202    2      1      

Converged after 17 iterations.

Dipole moment: (-59.223723, -42.055010, -0.504578) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +229.463969
Potential:     -436.900125
External:        +0.000000
XC:            -445.068167
Entropy (-ST):   -1.323202
Local:          +13.394721
--------------------------
Free energy:   -640.432804
Extrapolated:  -639.771202

Fermi level: -5.33821

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.23043    0.05643
  0   322     -5.21458    0.05002
  0   323     -5.14596    0.02835
  0   324     -5.07935    0.01553

  1   321     -5.45014    0.33505
  1   322     -5.43971    0.32622
  1   323     -5.39923    0.28799
  1   324     -5.34757    0.23261



Forces in eV/Ang:
  0 O    -0.00000    0.00421    0.79203
  1 Mo   -0.00000    0.00727   -3.09272
  2 Mo    0.00000    0.00084    2.36231
  3 O     2.48105    0.00244   -0.42406
  4 O    -2.48105    0.00244   -0.42406
  5 O     0.00000   -0.01170    2.32799
  6 O    -0.00000    0.00412   -3.05204
  7 Mo    0.00000   -0.20895   -0.13233
  8 Mo   -0.00000    0.05172   -0.30948
  9 O     2.62422    0.00824   -0.21577
 10 O    -2.62422    0.00824   -0.21577
 11 O     0.00000   -0.03485    2.09093
 12 O    -0.00000    0.08307    0.00335
 13 Mo    0.00000   -0.04013    0.18478
 14 Mo    0.00000    0.00786    0.01769
 15 O     0.01940    0.00185   -0.01670
 16 O    -0.01940    0.00185   -0.01670
 17 O    -0.00000    0.22905   -0.20139
 18 O     0.00000   -0.05714   -0.05466
 19 Mo    0.00000   -0.15883   -0.07118
 20 Mo    0.00000   -0.27790   -0.64967
 21 O     0.14836   -0.07315    0.20536
 22 O    -0.14836   -0.07315    0.20536
 23 O     0.00000   -0.11250    0.24304
 24 O     0.00000   -0.00253    0.80084
 25 Mo    0.00000   -0.01580   -3.11315
 26 Mo    0.00000   -0.00202    2.35191
 27 O     2.48384   -0.00231   -0.42414
 28 O    -2.48384   -0.00231   -0.42414
 29 O    -0.00000    0.01675    2.31722
 30 O     0.00000   -0.02401   -3.01170
 31 Mo   -0.00000    0.24278   -0.07575
 32 Mo    0.00000   -0.02778   -0.27455
 33 O     2.63062   -0.02325   -0.23902
 34 O    -2.63062   -0.02325   -0.23902
 35 O    -0.00000    0.06834    2.25610
 36 O     0.00000   -0.01660   -0.06042
 37 Mo    0.00000   -0.20665    0.18029
 38 Mo    0.00000   -0.05623   -0.01859
 39 O    -0.00752    0.00291   -0.00746
 40 O     0.00752    0.00291   -0.00746
 41 O    -0.00000    0.62068   -0.96982
 42 O    -0.00000    0.00337   -0.00285
 43 Mo   -0.00000    0.27120   -0.33702
 44 Mo    0.00000   -0.96261    0.71071
 45 O     0.26548    0.01133    0.53540
 46 O    -0.26548    0.01133    0.53540
 47 O     0.00000   -0.19796    0.29760
 48 O     0.00000    0.00011    0.79949
 49 Mo   -0.00000    0.00780   -3.09964
 50 Mo    0.00000   -0.00123    2.34226
 51 O     2.47049    0.00110   -0.42670
 52 O    -2.47049    0.00110   -0.42670
 53 O     0.00000   -0.00662    2.31737
 54 O    -0.00000    0.01496   -3.00768
 55 Mo    0.00000   -0.01321    0.13419
 56 Mo    0.00000   -0.01301   -0.32043
 57 O     2.61401    0.01647   -0.24865
 58 O    -2.61401    0.01647   -0.24865
 59 O     0.00000   -0.08430    2.39278
 60 O    -0.00000    0.06889   -0.11129
 61 Mo    0.00000   -0.21347    0.38526
 62 Mo   -0.00000    0.04654    0.00926
 63 O    -0.01128    0.01430   -0.01969
 64 O     0.01128    0.01430   -0.01969
 65 O    -0.00000    0.05738   -0.03233
 66 O     0.00000   -0.00300   -0.02269
 67 Mo   -0.00000    0.12420   -0.37226
 68 Mo   -0.00000    0.01282    0.10018
 69 O     0.19401    0.19869    0.00391
 70 O    -0.19401    0.19869    0.00391
 71 O    -0.00000    0.12666    0.27448
 72 O    -0.00000    1.04207    0.09493
 73 N     0.00000   -0.01212    0.16939
 74 O    -0.00000    0.12942    0.78641
 75 N     0.00000   -0.87254   -1.19756

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.596909   24.559752    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.493812   25.397900    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.209833   25.348306    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.301296   24.586702    ( 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  08:59:36  -3.21   +inf  -639.779128    3      1      
iter:   2  09:02:47  -3.36  -2.95  -640.199769    3      1      
iter:   3  09:05:58  -3.67  -2.32  -639.777835    3      1      
iter:   4  09:09:07  -4.11  -3.22  -639.774691    3      1      
iter:   5  09:12:17  -4.41  -3.77  -639.771902    3      1      
iter:   6  09:15:27  -4.79  -3.72  -639.773171    2      1      
iter:   7  09:18:36  -5.14  -4.08  -639.773382    2      1      
iter:   8  09:21:46  -5.31  -4.26  -639.772021    2      1      
iter:   9  09:24:54  -5.53  -3.85  -639.774099    2      1      
iter:  10  09:28:03  -5.74  -4.02  -639.773208    2      1      
iter:  11  09:31:12  -6.17  -4.49  -639.773403    2      1      
iter:  12  09:34:21  -6.26  -4.45  -639.772976    2      1      
iter:  13  09:37:31  -6.65  -4.68  -639.773132    2      1      
iter:  14  09:40:40  -6.99  -5.04  -639.772981    2      1      
iter:  15  09:43:49  -7.32  -4.73  -639.773139    2      1      
iter:  16  09:46:58  -7.61  -5.12  -639.773158    2      1      

Converged after 16 iterations.

Dipole moment: (-59.223764, -42.054963, -0.509934) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +229.197427
Potential:     -436.687874
External:        +0.000000
XC:            -445.015538
Entropy (-ST):   -1.323146
Local:          +13.394400
--------------------------
Free energy:   -640.434731
Extrapolated:  -639.773158

Fermi level: -5.34306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.23507    0.05634
  0   322     -5.21963    0.05010
  0   323     -5.15099    0.02840
  0   324     -5.08413    0.01552

  1   321     -5.45490    0.33498
  1   322     -5.44459    0.32625
  1   323     -5.40388    0.28779
  1   324     -5.35243    0.23264



Forces in eV/Ang:
  0 O    -0.00000    0.00420    0.79214
  1 Mo   -0.00000    0.00719   -3.09209
  2 Mo    0.00000    0.00080    2.36322
  3 O     2.48162    0.00243   -0.42384
  4 O    -2.48162    0.00243   -0.42384
  5 O     0.00000   -0.01169    2.32830
  6 O    -0.00000    0.00413   -3.05126
  7 Mo    0.00000   -0.20892   -0.13202
  8 Mo   -0.00000    0.05180   -0.30893
  9 O     2.62417    0.00817   -0.21573
 10 O    -2.62417    0.00817   -0.21573
 11 O     0.00000   -0.03481    2.09085
 12 O    -0.00000    0.08321    0.00218
 13 Mo    0.00000   -0.03614    0.18602
 14 Mo    0.00000    0.00749    0.01787
 15 O     0.01910    0.00198   -0.01683
 16 O    -0.01910    0.00198   -0.01683
 17 O    -0.00000    0.23057   -0.20704
 18 O     0.00000   -0.05718   -0.05463
 19 Mo    0.00000   -0.15905   -0.07163
 20 Mo    0.00000   -0.29811   -0.67152
 21 O     0.14964   -0.07270    0.20494
 22 O    -0.14964   -0.07270    0.20494
 23 O     0.00000   -0.11148    0.24034
 24 O     0.00000   -0.00253    0.80089
 25 Mo    0.00000   -0.01573   -3.11252
 26 Mo    0.00000   -0.00200    2.35284
 27 O     2.48440   -0.00230   -0.42393
 28 O    -2.48440   -0.00230   -0.42393
 29 O    -0.00000    0.01675    2.31770
 30 O     0.00000   -0.02404   -3.01098
 31 Mo   -0.00000    0.24275   -0.07536
 32 Mo    0.00000   -0.02777   -0.27359
 33 O     2.63069   -0.02334   -0.23909
 34 O    -2.63069   -0.02334   -0.23909
 35 O    -0.00000    0.06835    2.25611
 36 O     0.00000   -0.01576   -0.06188
 37 Mo    0.00000   -0.21104    0.17818
 38 Mo    0.00000   -0.05614   -0.01854
 39 O    -0.00755    0.00293   -0.00735
 40 O     0.00755    0.00293   -0.00735
 41 O    -0.00000    0.61926   -0.96159
 42 O    -0.00000    0.00315   -0.00298
 43 Mo   -0.00000    0.27053   -0.33560
 44 Mo    0.00000   -0.94015    0.73959
 45 O     0.26218    0.00729    0.53749
 46 O    -0.26218    0.00729    0.53749
 47 O     0.00000   -0.19673    0.29502
 48 O     0.00000    0.00013    0.79950
 49 Mo   -0.00000    0.00776   -3.09903
 50 Mo    0.00000   -0.00122    2.34317
 51 O     2.47109    0.00109   -0.42649
 52 O    -2.47109    0.00109   -0.42649
 53 O     0.00000   -0.00656    2.31795
 54 O    -0.00000    0.01497   -3.00695
 55 Mo    0.00000   -0.01320    0.13459
 56 Mo    0.00000   -0.01316   -0.32054
 57 O     2.61410    0.01660   -0.24865
 58 O    -2.61410    0.01660   -0.24865
 59 O     0.00000   -0.08435    2.39274
 60 O    -0.00000    0.06763   -0.11121
 61 Mo    0.00000   -0.21369    0.38643
 62 Mo   -0.00000    0.04681    0.01011
 63 O    -0.01151    0.01417   -0.02006
 64 O     0.01151    0.01417   -0.02006
 65 O    -0.00000    0.05757   -0.03182
 66 O     0.00000   -0.00298   -0.02355
 67 Mo   -0.00000    0.12303   -0.36999
 68 Mo   -0.00000    0.01382    0.09524
 69 O     0.19753    0.20310    0.00049
 70 O    -0.19753    0.20310    0.00049
 71 O    -0.00000    0.12557    0.27268
 72 O    -0.00000    1.08917    0.09913
 73 N     0.00000   -0.04774    0.16827
 74 O     0.00000   -0.00512    0.62268
 75 N     0.00000   -0.73304   -1.08844

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.594328   24.557900    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.495053   25.393801    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.203424   25.357614    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.302825   24.585095    ( 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  10:15:59  -3.27   +inf  -639.773781    3      1      
iter:   2  10:19:10  -3.80  -3.37  -639.834470    3      1      
iter:   3  10:22:20  -4.14  -2.79  -639.775917    3      1      
iter:   4  10:25:32  -4.46  -3.60  -639.777323    3      1      
iter:   5  10:28:41  -4.71  -3.73  -639.774806    3      1      
iter:   6  10:31:52  -4.97  -3.90  -639.776226    2      1      
iter:   7  10:35:03  -5.19  -4.10  -639.775374    2      1      
iter:   8  10:38:16  -5.48  -4.24  -639.776176    2      1      
iter:   9  10:41:24  -5.82  -4.12  -639.775720    2      1      
iter:  10  10:44:35  -6.12  -4.48  -639.775517    2      1      
iter:  11  10:47:45  -6.31  -4.83  -639.775541    2      1      
iter:  12  10:50:54  -6.73  -5.07  -639.775469    2      1      
iter:  13  10:54:03  -7.24  -4.99  -639.775620    2      1      
iter:  14  10:57:14  -7.59  -4.95  -639.775468    2      1      

Converged after 14 iterations.

Dipole moment: (-59.223799, -42.052852, -0.513951) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +229.048054
Potential:     -436.571371
External:        +0.000000
XC:            -444.984512
Entropy (-ST):   -1.323415
Local:          +13.394068
--------------------------
Free energy:   -640.437176
Extrapolated:  -639.775468

Fermi level: -5.34657

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.23840    0.05626
  0   322     -5.22350    0.05024
  0   323     -5.15460    0.02842
  0   324     -5.08766    0.01552

  1   321     -5.45837    0.33494
  1   322     -5.44825    0.32638
  1   323     -5.40709    0.28748
  1   324     -5.35602    0.23271



Forces in eV/Ang:
  0 O    -0.00000    0.00420    0.79191
  1 Mo   -0.00000    0.00707   -3.09173
  2 Mo    0.00000    0.00077    2.36422
  3 O     2.48243    0.00243   -0.42345
  4 O    -2.48243    0.00243   -0.42345
  5 O     0.00000   -0.01170    2.32883
  6 O    -0.00000    0.00411   -3.05069
  7 Mo    0.00000   -0.20890   -0.13181
  8 Mo   -0.00000    0.05187   -0.30775
  9 O     2.62418    0.00804   -0.21533
 10 O    -2.62418    0.00804   -0.21533
 11 O     0.00000   -0.03478    2.09098
 12 O    -0.00000    0.08309    0.00118
 13 Mo    0.00000   -0.03272    0.18857
 14 Mo    0.00000    0.00713    0.01845
 15 O     0.01896    0.00193   -0.01659
 16 O    -0.01896    0.00193   -0.01659
 17 O    -0.00000    0.23228   -0.21562
 18 O     0.00000   -0.05730   -0.05456
 19 Mo    0.00000   -0.15918   -0.07025
 20 Mo    0.00000   -0.31730   -0.68969
 21 O     0.15098   -0.07404    0.20408
 22 O    -0.15098   -0.07404    0.20408
 23 O     0.00000   -0.11108    0.23798
 24 O     0.00000   -0.00254    0.80059
 25 Mo    0.00000   -0.01566   -3.11218
 26 Mo    0.00000   -0.00195    2.35388
 27 O     2.48522   -0.00229   -0.42354
 28 O    -2.48522   -0.00229   -0.42354
 29 O    -0.00000    0.01674    2.31840
 30 O     0.00000   -0.02404   -3.01041
 31 Mo   -0.00000    0.24274   -0.07504
 32 Mo    0.00000   -0.02787   -0.27226
 33 O     2.63077   -0.02336   -0.23882
 34 O    -2.63077   -0.02336   -0.23882
 35 O    -0.00000    0.06833    2.25627
 36 O     0.00000   -0.01496   -0.06301
 37 Mo    0.00000   -0.21437    0.17958
 38 Mo    0.00000   -0.05614   -0.01730
 39 O    -0.00753    0.00294   -0.00716
 40 O     0.00753    0.00294   -0.00716
 41 O    -0.00000    0.61726   -0.95633
 42 O    -0.00000    0.00330   -0.00361
 43 Mo   -0.00000    0.26961   -0.33286
 44 Mo    0.00000   -0.91717    0.76424
 45 O     0.26118    0.00477    0.53717
 46 O    -0.26118    0.00477    0.53717
 47 O     0.00000   -0.19525    0.29383
 48 O     0.00000    0.00015    0.79916
 49 Mo   -0.00000    0.00777   -3.09867
 50 Mo    0.00000   -0.00123    2.34416
 51 O     2.47193    0.00109   -0.42610
 52 O    -2.47193    0.00109   -0.42610
 53 O     0.00000   -0.00651    2.31880
 54 O    -0.00000    0.01498   -3.00639
 55 Mo    0.00000   -0.01323    0.13482
 56 Mo    0.00000   -0.01316   -0.32048
 57 O     2.61418    0.01673   -0.24832
 58 O    -2.61418    0.01673   -0.24832
 59 O     0.00000   -0.08436    2.39276
 60 O    -0.00000    0.06660   -0.11058
 61 Mo    0.00000   -0.21421    0.38938
 62 Mo   -0.00000    0.04704    0.01164
 63 O    -0.01173    0.01426   -0.02011
 64 O     0.01173    0.01426   -0.02011
 65 O    -0.00000    0.05775   -0.03091
 66 O     0.00000   -0.00296   -0.02471
 67 Mo   -0.00000    0.12231   -0.36720
 68 Mo   -0.00000    0.01518    0.08915
 69 O     0.20159    0.20931   -0.00229
 70 O    -0.20159    0.20931   -0.00229
 71 O    -0.00000    0.12414    0.27174
 72 O    -0.00000    1.15279    0.15281
 73 N     0.00000   -0.10201    0.08567
 74 O     0.00000   -0.06805    0.51304
 75 N     0.00000   -0.68609   -0.99012

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.592887   24.556580    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.498327   25.388228    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.196634   25.366583    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.303375   24.583287    ( 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  11:29:30  -3.26   +inf  -639.805284    3      1      
iter:   2  11:32:42  -3.34  -2.99  -640.221292    3      1      
iter:   3  11:35:53  -3.65  -2.23  -639.781443    3      1      
iter:   4  11:39:05  -4.19  -3.61  -639.779992    3      1      
iter:   5  11:42:16  -4.57  -3.81  -639.779274    3      1      
iter:   6  11:45:25  -4.81  -4.17  -639.779514    2      1      
iter:   7  11:48:35  -5.10  -4.33  -639.779375    2      1      
iter:   8  11:51:45  -5.29  -4.43  -639.779449    2      1      
iter:   9  11:54:58  -5.68  -4.52  -639.778914    2      1      
iter:  10  11:58:09  -5.90  -4.30  -639.779929    2      1      
iter:  11  12:01:20  -6.22  -4.19  -639.779252    2      1      
iter:  12  12:04:30  -6.70  -4.65  -639.779317    2      1      
iter:  13  12:07:41  -7.04  -4.99  -639.779233    2      1      
iter:  14  12:10:51  -7.19  -4.81  -639.779383    2      1      
iter:  15  12:14:03  -7.34  -4.96  -639.779082    2      1      
iter:  16  12:17:13  -7.30  -4.63  -639.779364    2      1      
iter:  17  12:20:25  -7.70  -5.12  -639.779334    2      1      

Converged after 17 iterations.

Dipole moment: (-59.223840, -42.052021, -0.518405) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2748515.940735)

Kinetic:       +228.937022
Potential:     -436.480814
External:        +0.000000
XC:            -444.967870
Entropy (-ST):   -1.323049
Local:          +13.393852
--------------------------
Free energy:   -640.440858
Extrapolated:  -639.779334

Fermi level: -5.35112

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.24295    0.05626
  0   322     -5.22780    0.05014
  0   323     -5.15913    0.02842
  0   324     -5.09222    0.01552

  1   321     -5.46303    0.33503
  1   322     -5.45270    0.32629
  1   323     -5.41149    0.28734
  1   324     -5.36023    0.23234



Forces in eV/Ang:
  0 O    -0.00000    0.00421    0.79236
  1 Mo   -0.00000    0.00696   -3.09240
  2 Mo    0.00000    0.00074    2.36331
  3 O     2.48172    0.00244   -0.42362
  4 O    -2.48172    0.00244   -0.42362
  5 O     0.00000   -0.01168    2.32837
  6 O    -0.00000    0.00412   -3.05136
  7 Mo    0.00000   -0.20892   -0.13233
  8 Mo   -0.00000    0.05192   -0.30742
  9 O     2.62414    0.00796   -0.21550
 10 O    -2.62414    0.00796   -0.21550
 11 O     0.00000   -0.03473    2.09094
 12 O    -0.00000    0.08294   -0.00052
 13 Mo    0.00000   -0.02995    0.18911
 14 Mo    0.00000    0.00681    0.01854
 15 O     0.01897    0.00211   -0.01668
 16 O    -0.01897    0.00211   -0.01668
 17 O    -0.00000    0.23382   -0.22284
 18 O     0.00000   -0.05731   -0.05464
 19 Mo    0.00000   -0.15918   -0.06980
 20 Mo    0.00000   -0.33439   -0.70651
 21 O     0.15175   -0.07325    0.20437
 22 O    -0.15175   -0.07325    0.20437
 23 O     0.00000   -0.11055    0.23650
 24 O     0.00000   -0.00256    0.80097
 25 Mo    0.00000   -0.01559   -3.11289
 26 Mo    0.00000   -0.00194    2.35300
 27 O     2.48449   -0.00228   -0.42370
 28 O    -2.48449   -0.00228   -0.42370
 29 O    -0.00000    0.01672    2.31812
 30 O     0.00000   -0.02398   -3.01115
 31 Mo   -0.00000    0.24274   -0.07550
 32 Mo    0.00000   -0.02792   -0.27174
 33 O     2.63082   -0.02341   -0.23907
 34 O    -2.63082   -0.02341   -0.23907
 35 O    -0.00000    0.06832    2.25627
 36 O     0.00000   -0.01423   -0.06454
 37 Mo    0.00000   -0.21727    0.17872
 38 Mo    0.00000   -0.05612   -0.01731
 39 O    -0.00735    0.00291   -0.00718
 40 O     0.00735    0.00291   -0.00718
 41 O    -0.00000    0.61473   -0.95202
 42 O    -0.00000    0.00318   -0.00369
 43 Mo   -0.00000    0.26932   -0.33153
 44 Mo    0.00000   -0.89793    0.78284
 45 O     0.26010    0.00151    0.53778
 46 O    -0.26010    0.00151    0.53778
 47 O     0.00000   -0.19466    0.29228
 48 O     0.00000    0.00018    0.79950
 49 Mo   -0.00000    0.00775   -3.09933
 50 Mo    0.00000   -0.00121    2.34327
 51 O     2.47123    0.00108   -0.42627
 52 O    -2.47123    0.00108   -0.42627
 53 O     0.00000   -0.00646    2.31863
 54 O    -0.00000    0.01491   -3.00708
 55 Mo    0.00000   -0.01322    0.13438
 56 Mo    0.00000   -0.01320   -0.32087
 57 O     2.61423    0.01684   -0.24854
 58 O    -2.61423    0.01684   -0.24854
 59 O     0.00000   -0.08439    2.39271
 60 O    -0.00000    0.06569   -0.11068
 61 Mo    0.00000   -0.21518    0.39041
 62 Mo   -0.00000    0.04729    0.01191
 63 O    -0.01167    0.01414   -0.02033
 64 O     0.01167    0.01414   -0.02033
 65 O    -0.00000    0.05832   -0.03026
 66 O     0.00000   -0.00289   -0.02520
 67 Mo   -0.00000    0.12134   -0.36579
 68 Mo   -0.00000    0.01849    0.08228
 69 O     0.20683    0.21349   -0.00741
 70 O    -0.20683    0.21349   -0.00741
 71 O    -0.00000    0.12372    0.27102
 72 O    -0.00000    1.16778    0.15378
 73 N     0.00000   -0.10372    0.09221
 74 O     0.00000   -0.14733    0.42749
 75 N     0.00000   -0.64408   -0.87275

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 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    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 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    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.592966   24.554014    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.501552   25.384130    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.189246   25.375134    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.304471   24.580430    ( 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  12:45:54  -3.25   +inf  -639.782993    3      1      
iter:   2  12:49:04  -3.88  -3.64  -639.793486    3      1      
iter:   3  12:52:12  -4.24  -3.27  -639.782637    2      1      
iter:   4  12:55:20  -4.52  -3.43  -639.785999    3      1      
iter:   5  12:58:29  -4.77  -3.72  -639.783762    3      1      
iter:   6  13:01:37  -4.99  -4.05  -639.784987    2      1      
iter:   7  13:04:45  -5.23  -4.02  -639.784183    2      1      
