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

User:   hao@node250.cluster
Date:   Sat Jan  8 11:08:58 2022
Arch:   x86_64
Pid:    137726
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:  120

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: 144.82 MiB
  Calculator: 811.99 MiB
    Density: 55.31 MiB
      Arrays: 11.81 MiB
      Localized functions: 38.97 MiB
      Mixer: 4.54 MiB
    Hamiltonian: 10.25 MiB
      Arrays: 7.72 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 2.53 MiB
    Wavefunctions: 746.43 MiB
      Arrays psit_nG: 356.02 MiB
      Eigensolver: 384.02 MiB
      Projections: 1.10 MiB
      Projectors: 5.29 MiB

Total number of cores used: 24
Parallelization over k-points: 4
Domain decomposition: 1 x 1 x 6

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 O               
                 NN                
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.919359   26.498943    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.072051   25.279091    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.626496   25.021710    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.275603   24.717899    ( 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  11:12:10  +0.95   +inf  -773.720554    2      1      
iter:   2  11:14:27  +0.14  -0.93  -732.061024    37     1      
iter:   3  11:16:44  +0.67  -0.99  -1143.189280    37     1      
iter:   4  11:19:00  +0.07  -0.74  -658.249647    36     1      
iter:   5  11:21:17  +0.00  -1.21  -656.650269    36     1      
iter:   6  11:23:34  -0.71  -1.32  -643.328974    37     1      
iter:   7  11:25:52  -1.00  -1.39  -640.692708    4      1      
iter:   8  11:28:09  -0.99  -1.43  -643.175748    3      1      
iter:   9  11:30:27  -1.16  -1.43  -643.240218    36     1      
iter:  10  11:32:44  -1.13  -1.49  -639.470574    33     1      
iter:  11  11:35:01  -1.18  -1.66  -641.196814    3      1      
iter:  12  11:37:18  -1.51  -1.66  -640.381826    3      1      
iter:  13  11:39:35  -1.69  -1.76  -639.585949    3      1      
iter:  14  11:41:52  -1.71  -1.88  -639.551436    36     1      
iter:  15  11:44:09  -1.73  -2.00  -640.906624    35     1      
iter:  16  11:46:26  -2.34  -1.86  -639.558115    3      1      
iter:  17  11:48:43  -2.20  -2.06  -639.055727    3      1      
iter:  18  11:51:00  -2.36  -2.26  -638.909788    3      1      
iter:  19  11:53:17  -2.75  -2.40  -638.896876    3      1      
iter:  20  11:55:34  -2.69  -2.41  -638.897067    3      1      
iter:  21  11:57:53  -3.22  -2.50  -638.911575    3      1      
iter:  22  12:00:10  -3.45  -2.39  -638.918579    3      1      
iter:  23  12:02:27  -3.36  -2.43  -638.867051    3      1      
iter:  24  12:04:44  -3.42  -2.58  -638.865194    3      1      
iter:  25  12:07:01  -3.61  -2.77  -638.852908    3      1      
iter:  26  12:09:18  -3.86  -3.15  -638.856768    3      1      
iter:  27  12:11:35  -4.34  -3.32  -638.852836    2      1      
iter:  28  12:13:53  -4.39  -3.27  -638.855544    3      1      
iter:  29  12:16:10  -4.42  -3.45  -638.855704    3      1      
iter:  30  12:18:28  -4.48  -3.54  -638.853349    2      1      
iter:  31  12:20:45  -4.74  -3.58  -638.853718    3      1      
iter:  32  12:23:02  -5.26  -3.74  -638.855066    2      1      
iter:  33  12:25:20  -5.44  -3.75  -638.854288    2      1      
iter:  34  12:27:37  -5.49  -3.95  -638.854814    2      1      
iter:  35  12:29:54  -5.62  -4.00  -638.854206    2      1      
iter:  36  12:32:11  -5.95  -4.15  -638.854295    2      1      
iter:  37  12:34:28  -6.07  -4.23  -638.853791    2      1      
iter:  38  12:36:45  -6.32  -4.12  -638.854420    2      1      
iter:  39  12:39:02  -6.33  -4.32  -638.854106    2      1      
iter:  40  12:41:19  -6.67  -4.52  -638.854177    2      1      
iter:  41  12:43:38  -6.89  -4.58  -638.854320    2      1      
iter:  42  12:45:55  -6.91  -4.61  -638.854243    2      1      
iter:  43  12:48:13  -7.14  -4.97  -638.854282    2      1      
iter:  44  12:50:25  -6.97  -4.99  -638.854238    2      1      
iter:  45  12:52:36  -7.11  -5.23  -638.854212    2      1      
iter:  46  12:54:46  -7.56  -5.31  -638.854225    2      1      

Converged after 46 iterations.

Dipole moment: (-59.250068, -44.926786, -1.042675) |e|*Ang

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

Kinetic:       +208.678782
Potential:     -417.125668
External:        +0.000000
XC:            -443.236526
Entropy (-ST):   -1.280316
Local:          +13.469346
--------------------------
Free energy:   -639.494383
Extrapolated:  -638.854225

Fermi level: -5.86079

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.73111    0.04771
  0   322     -5.72219    0.04445
  0   323     -5.66896    0.02845
  0   324     -5.66759    0.02812

  1   321     -5.97540    0.33724
  1   322     -5.95531    0.32007
  1   323     -5.92030    0.28646
  1   324     -5.90205    0.26742



Forces in eV/Ang:
  0 O    -0.00000    0.00860    0.80565
  1 Mo    0.00000   -0.02379   -3.08751
  2 Mo    0.00000   -0.00338    2.34457
  3 O     2.46391    0.00042   -0.42156
  4 O    -2.46391    0.00042   -0.42156
  5 O     0.00000   -0.01306    2.33799
  6 O    -0.00000    0.00271   -3.02395
  7 Mo    0.00000   -0.16973   -0.17508
  8 Mo   -0.00000    0.05901   -0.19010
  9 O     2.62487    0.02101   -0.24600
 10 O    -2.62487    0.02101   -0.24600
 11 O     0.00000   -0.02830    2.22007
 12 O    -0.00000    0.01776    0.03482
 13 Mo    0.00000   -0.09291    0.00284
 14 Mo   -0.00000    0.02822    0.00017
 15 O    -0.00375   -0.00498    0.00768
 16 O     0.00375   -0.00498    0.00768
 17 O     0.00000   -0.10929    0.03743
 18 O     0.00000    0.00121   -0.02180
 19 Mo    0.00000   -0.01993    0.33688
 20 Mo   -0.00000    0.05295   -0.13791
 21 O    -0.12414    0.13888    0.10879
 22 O     0.12414    0.13888    0.10879
 23 O     0.00000   -0.00281   -0.34903
 24 O     0.00000   -0.00195    0.80341
 25 Mo    0.00000   -0.01559   -3.12656
 26 Mo    0.00000   -0.00164    2.35717
 27 O     2.46813   -0.00005   -0.42289
 28 O    -2.46813   -0.00005   -0.42289
 29 O    -0.00000    0.00777    2.32069
 30 O     0.00000   -0.01922   -3.00868
 31 Mo   -0.00000    0.26247   -0.09216
 32 Mo    0.00000   -0.01476    0.00293
 33 O     2.61143   -0.02702   -0.26657
 34 O    -2.61143   -0.02702   -0.26657
 35 O    -0.00000    0.03483    2.21586
 36 O     0.00000   -0.01477    0.05206
 37 Mo    0.00000   -0.03498    0.01034
 38 Mo    0.00000   -0.01142    0.03100
 39 O     0.00877   -0.01124    0.00956
 40 O    -0.00877   -0.01124    0.00956
 41 O     0.00000   -0.06535    0.60520
 42 O    -0.00000    0.01051   -0.08317
 43 Mo    0.00000   -0.02376    0.20480
 44 Mo    0.00000   -0.34675   -0.59112
 45 O     0.15479   -0.04737   -0.20586
 46 O    -0.15479   -0.04737   -0.20586
 47 O    -0.00000    0.08806   -0.14217
 48 O     0.00000   -0.00352    0.79133
 49 Mo   -0.00000    0.02500   -3.11230
 50 Mo   -0.00000    0.00470    2.33763
 51 O     2.46379   -0.00010   -0.42439
 52 O    -2.46379   -0.00010   -0.42439
 53 O    -0.00000    0.02190    2.33479
 54 O    -0.00000    0.00679   -3.00152
 55 Mo    0.00000   -0.03274    0.12636
 56 Mo    0.00000   -0.02327   -0.05998
 57 O     2.60077    0.02845   -0.27412
 58 O    -2.60077    0.02845   -0.27412
 59 O     0.00000   -0.06390    2.45636
 60 O     0.00000   -0.01802    0.03628
 61 Mo   -0.00000    0.15021   -0.02157
 62 Mo    0.00000   -0.00975   -0.02141
 63 O     0.00719    0.00163    0.00921
 64 O    -0.00719    0.00163    0.00921
 65 O    -0.00000    0.08442   -0.09528
 66 O     0.00000   -0.00311   -0.00436
 67 Mo    0.00000   -0.05810    0.34732
 68 Mo   -0.00000    0.14982    0.37478
 69 O    -0.08954   -0.06257    0.15612
 70 O     0.08954   -0.06257    0.15612
 71 O     0.00000   -0.04211   -0.26855
 72 O     0.00000   -0.00147   -0.06855
 73 N    -0.00000    0.02470   -0.36988
 74 O    -0.00000    0.11281   -0.03741
 75 N    -0.00000    0.04414   -0.01543

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.921057   26.498774    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.073281   25.274603    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.628745   25.020873    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.276754   24.717845    ( 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  13:33:17  -3.77   +inf  -638.857256    3      1      
iter:   2  13:35:33  -4.37  -3.73  -638.856830    3      1      
iter:   3  13:37:50  -4.66  -3.48  -638.861888    3      1      
iter:   4  13:40:06  -4.89  -3.42  -638.855929    2      1      
iter:   5  13:42:23  -5.11  -3.90  -638.855582    3      1      
iter:   6  13:44:40  -5.15  -4.18  -638.856232    2      1      
iter:   7  13:46:57  -4.97  -4.09  -638.855186    2      1      
iter:   8  13:49:14  -5.20  -4.21  -638.855589    2      1      
iter:   9  13:51:31  -5.51  -4.43  -638.855903    2      1      
iter:  10  13:53:47  -5.90  -4.30  -638.855626    2      1      
iter:  11  13:56:04  -6.24  -4.70  -638.855861    2      1      
iter:  12  13:58:21  -6.35  -4.57  -638.855623    2      1      
iter:  13  14:00:38  -6.48  -4.84  -638.855701    2      1      
iter:  14  14:02:55  -6.73  -4.84  -638.855636    2      1      
iter:  15  14:05:12  -6.91  -4.91  -638.855510    2      1      
iter:  16  14:07:28  -7.15  -4.77  -638.855652    2      1      
iter:  17  14:09:45  -7.27  -4.98  -638.855575    2      1      
iter:  18  14:12:02  -7.16  -4.98  -638.855663    2      1      
iter:  19  14:14:21  -7.43  -5.13  -638.855634    2      1      

Converged after 19 iterations.

Dipole moment: (-59.250052, -44.922978, -1.049149) |e|*Ang

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

Kinetic:       +208.413278
Potential:     -416.921037
External:        +0.000000
XC:            -443.177796
Entropy (-ST):   -1.280240
Local:          +13.470042
--------------------------
Free energy:   -639.495754
Extrapolated:  -638.855634

Fermi level: -5.86689

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.73720    0.04771
  0   322     -5.72828    0.04445
  0   323     -5.67500    0.02844
  0   324     -5.67370    0.02812

  1   321     -5.98151    0.33725
  1   322     -5.96139    0.32004
  1   323     -5.92637    0.28643
  1   324     -5.90821    0.26748



Forces in eV/Ang:
  0 O    -0.00000    0.00862    0.80481
  1 Mo    0.00000   -0.02379   -3.08775
  2 Mo    0.00000   -0.00338    2.34484
  3 O     2.46474    0.00044   -0.42182
  4 O    -2.46474    0.00044   -0.42182
  5 O     0.00000   -0.01302    2.33867
  6 O    -0.00000    0.00271   -3.02409
  7 Mo    0.00000   -0.16982   -0.17495
  8 Mo   -0.00000    0.05893   -0.18986
  9 O     2.62528    0.02100   -0.24565
 10 O    -2.62528    0.02100   -0.24565
 11 O     0.00000   -0.02828    2.21998
 12 O    -0.00000    0.01760    0.03396
 13 Mo    0.00000   -0.09279    0.00284
 14 Mo   -0.00000    0.02828    0.00012
 15 O    -0.00347   -0.00505    0.00746
 16 O     0.00347   -0.00505    0.00746
 17 O     0.00000   -0.11001    0.03769
 18 O     0.00000    0.00134   -0.02142
 19 Mo    0.00000   -0.01807    0.33628
 20 Mo   -0.00000    0.05462   -0.13865
 21 O    -0.12465    0.13927    0.10734
 22 O     0.12465    0.13927    0.10734
 23 O     0.00000   -0.00297   -0.35193
 24 O     0.00000   -0.00195    0.80255
 25 Mo    0.00000   -0.01559   -3.12680
 26 Mo    0.00000   -0.00164    2.35744
 27 O     2.46894   -0.00006   -0.42313
 28 O    -2.46894   -0.00006   -0.42313
 29 O    -0.00000    0.00775    2.32138
 30 O     0.00000   -0.01926   -3.00869
 31 Mo   -0.00000    0.26261   -0.09203
 32 Mo    0.00000   -0.01473    0.00302
 33 O     2.61186   -0.02698   -0.26629
 34 O    -2.61186   -0.02698   -0.26629
 35 O    -0.00000    0.03488    2.21599
 36 O     0.00000   -0.01472    0.05157
 37 Mo    0.00000   -0.03460    0.01081
 38 Mo    0.00000   -0.01113    0.03104
 39 O     0.00885   -0.01104    0.00917
 40 O    -0.00885   -0.01104    0.00917
 41 O     0.00000   -0.06578    0.60363
 42 O    -0.00000    0.01093   -0.08410
 43 Mo    0.00000   -0.02640    0.20446
 44 Mo    0.00000   -0.33279   -0.61368
 45 O     0.15241   -0.04724   -0.20454
 46 O    -0.15241   -0.04724   -0.20454
 47 O    -0.00000    0.08858   -0.14351
 48 O     0.00000   -0.00352    0.79048
 49 Mo   -0.00000    0.02498   -3.11254
 50 Mo   -0.00000    0.00469    2.33791
 51 O     2.46460   -0.00010   -0.42464
 52 O    -2.46460   -0.00010   -0.42464
 53 O    -0.00000    0.02188    2.33549
 54 O    -0.00000    0.00683   -3.00157
 55 Mo    0.00000   -0.03277    0.12657
 56 Mo    0.00000   -0.02321   -0.05976
 57 O     2.60120    0.02842   -0.27383
 58 O    -2.60120    0.02842   -0.27383
 59 O     0.00000   -0.06397    2.45645
 60 O     0.00000   -0.01791    0.03546
 61 Mo   -0.00000    0.14937   -0.02175
 62 Mo    0.00000   -0.01011   -0.02122
 63 O     0.00718    0.00156    0.00885
 64 O    -0.00718    0.00156    0.00885
 65 O    -0.00000    0.08548   -0.09522
 66 O     0.00000   -0.00366   -0.00491
 67 Mo    0.00000   -0.05669    0.34731
 68 Mo   -0.00000    0.14882    0.37302
 69 O    -0.08832   -0.06194    0.15454
 70 O     0.08832   -0.06194    0.15454
 71 O     0.00000   -0.04309   -0.27065
 72 O     0.00000   -0.00406   -0.27787
 73 N    -0.00000    0.04034   -0.08755
 74 O    -0.00000    0.06227   -0.02582
 75 N    -0.00000    0.07112   -0.05641

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.923063   26.497051    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.074875   25.271024    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.631138   25.019937    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.278341   24.717483    ( 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  14:32:13  -4.09   +inf  -638.856557    3      1      
iter:   2  14:34:30  -4.11  -3.36  -638.946929    3      1      
iter:   3  14:36:46  -4.52  -2.68  -638.856298    3      1      
iter:   4  14:39:04  -5.01  -3.72  -638.856696    3      1      
iter:   5  14:41:20  -5.39  -4.39  -638.856613    2      1      
iter:   6  14:43:38  -5.33  -4.53  -638.856849    2      1      
iter:   7  14:45:55  -5.81  -4.44  -638.856575    2      1      
iter:   8  14:48:12  -6.01  -4.73  -638.856769    2      1      
iter:   9  14:50:29  -6.21  -4.66  -638.856498    2      1      
iter:  10  14:52:47  -6.64  -4.65  -638.856657    2      1      
iter:  11  14:55:04  -6.82  -4.80  -638.856681    2      1      
iter:  12  14:57:22  -6.90  -4.90  -638.856660    2      1      
iter:  13  14:59:39  -7.24  -5.16  -638.856672    2      1      
iter:  14  15:01:56  -7.41  -5.20  -638.856610    2      1      

Converged after 14 iterations.

Dipole moment: (-59.250049, -44.922038, -1.051311) |e|*Ang

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

Kinetic:       +208.372249
Potential:     -416.890749
External:        +0.000000
XC:            -443.169133
Entropy (-ST):   -1.280161
Local:          +13.471102
--------------------------
Free energy:   -639.496690
Extrapolated:  -638.856610

Fermi level: -5.86892

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.73935    0.04775
  0   322     -5.73029    0.04444
  0   323     -5.67682    0.02839
  0   324     -5.67576    0.02813

  1   321     -5.98352    0.33724
  1   322     -5.96351    0.32013
  1   323     -5.92831    0.28634
  1   324     -5.91008    0.26732



Forces in eV/Ang:
  0 O    -0.00000    0.00862    0.80467
  1 Mo    0.00000   -0.02380   -3.08788
  2 Mo    0.00000   -0.00338    2.34478
  3 O     2.46497    0.00044   -0.42179
  4 O    -2.46497    0.00044   -0.42179
  5 O     0.00000   -0.01304    2.33878
  6 O    -0.00000    0.00269   -3.02409
  7 Mo    0.00000   -0.16980   -0.17471
  8 Mo   -0.00000    0.05896   -0.18952
  9 O     2.62541    0.02099   -0.24555
 10 O    -2.62541    0.02099   -0.24555
 11 O     0.00000   -0.02828    2.22030
 12 O    -0.00000    0.01750    0.03384
 13 Mo    0.00000   -0.09298    0.00304
 14 Mo   -0.00000    0.02818    0.00006
 15 O    -0.00356   -0.00509    0.00744
 16 O     0.00356   -0.00509    0.00744
 17 O     0.00000   -0.10991    0.03763
 18 O     0.00000    0.00141   -0.02188
 19 Mo    0.00000   -0.01816    0.33738
 20 Mo   -0.00000    0.05727   -0.13699
 21 O    -0.12506    0.13903    0.10805
 22 O     0.12506    0.13903    0.10805
 23 O     0.00000   -0.00264   -0.35191
 24 O     0.00000   -0.00195    0.80240
 25 Mo    0.00000   -0.01558   -3.12693
 26 Mo    0.00000   -0.00165    2.35739
 27 O     2.46917   -0.00006   -0.42310
 28 O    -2.46917   -0.00006   -0.42310
 29 O    -0.00000    0.00777    2.32156
 30 O     0.00000   -0.01926   -3.00868
 31 Mo   -0.00000    0.26260   -0.09183
 32 Mo    0.00000   -0.01472    0.00328
 33 O     2.61200   -0.02698   -0.26619
 34 O    -2.61200   -0.02698   -0.26619
 35 O    -0.00000    0.03485    2.21626
 36 O     0.00000   -0.01467    0.05163
 37 Mo    0.00000   -0.03444    0.01165
 38 Mo    0.00000   -0.01106    0.03120
 39 O     0.00878   -0.01102    0.00909
 40 O    -0.00878   -0.01102    0.00909
 41 O     0.00000   -0.06631    0.60188
 42 O    -0.00000    0.01097   -0.08418
 43 Mo    0.00000   -0.02655    0.20629
 44 Mo    0.00000   -0.31872   -0.63335
 45 O     0.15006   -0.04668   -0.20220
 46 O    -0.15006   -0.04668   -0.20220
 47 O    -0.00000    0.08841   -0.14275
 48 O     0.00000   -0.00351    0.79034
 49 Mo   -0.00000    0.02497   -3.11266
 50 Mo   -0.00000    0.00468    2.33784
 51 O     2.46482   -0.00010   -0.42461
 52 O    -2.46482   -0.00010   -0.42461
 53 O    -0.00000    0.02188    2.33562
 54 O    -0.00000    0.00685   -3.00157
 55 Mo    0.00000   -0.03278    0.12678
 56 Mo    0.00000   -0.02323   -0.05950
 57 O     2.60133    0.02842   -0.27373
 58 O    -2.60133    0.02842   -0.27373
 59 O     0.00000   -0.06395    2.45674
 60 O     0.00000   -0.01786    0.03554
 61 Mo   -0.00000    0.14916   -0.02129
 62 Mo    0.00000   -0.01012   -0.02089
 63 O     0.00700    0.00163    0.00880
 64 O    -0.00700    0.00163    0.00880
 65 O    -0.00000    0.08566   -0.09483
 66 O     0.00000   -0.00381   -0.00517
 67 Mo    0.00000   -0.05578    0.34934
 68 Mo   -0.00000    0.14746    0.37269
 69 O    -0.08713   -0.06131    0.15372
 70 O     0.08713   -0.06131    0.15372
 71 O     0.00000   -0.04377   -0.27064
 72 O     0.00000   -0.02018   -0.36468
 73 N    -0.00000    0.04574    0.05442
 74 O    -0.00000    0.02397   -0.01513
 75 N    -0.00000    0.09617   -0.09535

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.925376   26.491605    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.077168   25.270790    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.633281   25.018976    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.281026   24.716062    ( 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  15:25:46  -3.42   +inf  -638.871261    3      1      
iter:   2  15:28:03  -3.49  -3.04  -639.104581    3      1      
iter:   3  15:30:19  -3.79  -2.44  -638.866374    3      1      
iter:   4  15:32:35  -4.15  -2.95  -638.862431    3      1      
iter:   5  15:34:52  -4.49  -3.38  -638.859229    3      1      
iter:   6  15:37:09  -4.39  -3.97  -638.858160    3      1      
iter:   7  15:39:27  -4.69  -4.01  -638.859484    2      1      
iter:   8  15:41:44  -4.81  -3.94  -638.858496    2      1      
iter:   9  15:44:01  -5.03  -4.41  -638.858384    2      1      
iter:  10  15:46:18  -5.31  -4.44  -638.859128    3      1      
iter:  11  15:48:35  -5.44  -4.02  -638.858449    2      1      
iter:  12  15:50:52  -5.78  -4.68  -638.858654    2      1      
iter:  13  15:53:09  -5.99  -4.52  -638.858051    2      1      
iter:  14  15:55:26  -6.29  -4.31  -638.858382    2      1      
iter:  15  15:57:42  -6.58  -5.03  -638.858413    2      1      
iter:  16  16:00:00  -6.59  -5.11  -638.858352    2      1      
iter:  17  16:02:17  -6.93  -5.01  -638.858424    2      1      
iter:  18  16:04:34  -7.31  -5.24  -638.858387    2      1      
iter:  19  16:06:52  -7.55  -5.27  -638.858442    2      1      

Converged after 19 iterations.

Dipole moment: (-59.249965, -44.928606, -1.039859) |e|*Ang

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

Kinetic:       +208.952547
Potential:     -417.345356
External:        +0.000000
XC:            -443.301892
Entropy (-ST):   -1.279667
Local:          +13.476092
--------------------------
Free energy:   -639.498275
Extrapolated:  -638.858442

Fermi level: -5.85809

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.72832    0.04768
  0   322     -5.71934    0.04440
  0   323     -5.66605    0.02840
  0   324     -5.66494    0.02813

  1   321     -5.97273    0.33727
  1   322     -5.95263    0.32009
  1   323     -5.91765    0.28651
  1   324     -5.89894    0.26699



Forces in eV/Ang:
  0 O    -0.00000    0.00862    0.80442
  1 Mo    0.00000   -0.02382   -3.08802
  2 Mo    0.00000   -0.00338    2.34398
  3 O     2.46445    0.00044   -0.42214
  4 O    -2.46445    0.00044   -0.42214
  5 O     0.00000   -0.01305    2.33840
  6 O    -0.00000    0.00271   -3.02477
  7 Mo    0.00000   -0.16982   -0.17531
  8 Mo   -0.00000    0.05897   -0.18992
  9 O     2.62553    0.02099   -0.24578
 10 O    -2.62553    0.02099   -0.24578
 11 O     0.00000   -0.02824    2.22037
 12 O    -0.00000    0.01747    0.03367
 13 Mo    0.00000   -0.09314    0.00286
 14 Mo   -0.00000    0.02818    0.00015
 15 O    -0.00338   -0.00503    0.00769
 16 O     0.00338   -0.00503    0.00769
 17 O     0.00000   -0.11000    0.03666
 18 O     0.00000    0.00141   -0.02144
 19 Mo    0.00000   -0.01861    0.33567
 20 Mo   -0.00000    0.06019   -0.13374
 21 O    -0.12430    0.13894    0.10871
 22 O     0.12430    0.13894    0.10871
 23 O     0.00000   -0.00274   -0.34822
 24 O     0.00000   -0.00196    0.80213
 25 Mo    0.00000   -0.01556   -3.12709
 26 Mo    0.00000   -0.00164    2.35662
 27 O     2.46866   -0.00007   -0.42345
 28 O    -2.46866   -0.00007   -0.42345
 29 O    -0.00000    0.00776    2.32122
 30 O     0.00000   -0.01921   -3.00938
 31 Mo   -0.00000    0.26257   -0.09246
 32 Mo    0.00000   -0.01471    0.00272
 33 O     2.61214   -0.02698   -0.26642
 34 O    -2.61214   -0.02698   -0.26642
 35 O    -0.00000    0.03489    2.21629
 36 O     0.00000   -0.01464    0.05156
 37 Mo    0.00000   -0.03408    0.01155
 38 Mo    0.00000   -0.01107    0.03102
 39 O     0.00889   -0.01099    0.00931
 40 O    -0.00889   -0.01099    0.00931
 41 O     0.00000   -0.06700    0.60049
 42 O    -0.00000    0.01095   -0.08347
 43 Mo    0.00000   -0.02588    0.20436
 44 Mo    0.00000   -0.29853   -0.66704
 45 O     0.15227   -0.04834   -0.20490
 46 O    -0.15227   -0.04834   -0.20490
 47 O    -0.00000    0.08755   -0.14105
 48 O     0.00000   -0.00351    0.79009
 49 Mo   -0.00000    0.02496   -3.11280
 50 Mo   -0.00000    0.00469    2.33707
 51 O     2.46431   -0.00009   -0.42496
 52 O    -2.46431   -0.00009   -0.42496
 53 O    -0.00000    0.02190    2.33528
 54 O    -0.00000    0.00679   -3.00226
 55 Mo    0.00000   -0.03274    0.12618
 56 Mo    0.00000   -0.02324   -0.05992
 57 O     2.60148    0.02841   -0.27397
 58 O    -2.60148    0.02841   -0.27397
 59 O     0.00000   -0.06397    2.45667
 60 O     0.00000   -0.01787    0.03543
 61 Mo   -0.00000    0.14909   -0.02133
 62 Mo    0.00000   -0.01025   -0.02100
 63 O     0.00718    0.00158    0.00903
 64 O    -0.00718    0.00158    0.00903
 65 O    -0.00000    0.08602   -0.09481
 66 O     0.00000   -0.00358   -0.00482
 67 Mo    0.00000   -0.05508    0.34729
 68 Mo   -0.00000    0.14587    0.37312
 69 O    -0.08521   -0.06082    0.15214
 70 O     0.08521   -0.06082    0.15214
 71 O     0.00000   -0.04296   -0.26879
 72 O     0.00000   -0.06234   -0.07024
 73 N    -0.00000    0.02555   -0.20943
 74 O    -0.00000    0.05454   -0.00782
 75 N    -0.00000    0.07974   -0.06264

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.929344   26.486365    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.081345   25.266157    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.637949   25.017244    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.285959   24.713923    ( 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  16:14:39  -3.48   +inf  -638.869014    3      1      
iter:   2  16:16:56  -3.40  -3.00  -639.332241    3      1      
iter:   3  16:19:12  -3.79  -2.30  -638.859502    3      1      
iter:   4  16:21:30  -4.33  -3.65  -638.860540    3      1      
iter:   5  16:23:47  -4.48  -3.82  -638.860083    3      1      
iter:   6  16:26:04  -4.83  -3.74  -638.860275    3      1      
iter:   7  16:28:22  -5.27  -4.32  -638.860593    2      1      
iter:   8  16:30:39  -5.41  -4.20  -638.859235    2      1      
iter:   9  16:32:57  -5.66  -3.85  -638.860163    2      1      
iter:  10  16:35:14  -5.84  -4.56  -638.860228    2      1      
iter:  11  16:37:31  -6.00  -4.62  -638.860186    2      1      
iter:  12  16:39:49  -6.17  -4.59  -638.860086    2      1      
iter:  13  16:42:05  -6.46  -4.64  -638.860251    2      1      
iter:  14  16:44:24  -6.64  -4.84  -638.860013    2      1      
iter:  15  16:46:41  -6.96  -4.69  -638.860158    2      1      
iter:  16  16:48:57  -7.09  -5.23  -638.860165    2      1      
iter:  17  16:51:15  -7.27  -5.33  -638.860143    2      1      
iter:  18  16:53:32  -7.45  -5.35  -638.860175    2      1      

Converged after 18 iterations.

Dipole moment: (-59.249921, -44.931660, -1.034768) |e|*Ang

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

Kinetic:       +209.269633
Potential:     -417.594445
External:        +0.000000
XC:            -443.369176
Entropy (-ST):   -1.279317
Local:          +13.473472
--------------------------
Free energy:   -639.499834
Extrapolated:  -638.860175

Fermi level: -5.85312

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.72342    0.04770
  0   322     -5.71428    0.04437
  0   323     -5.66102    0.02839
  0   324     -5.66004    0.02815

  1   321     -5.96769    0.33721
  1   322     -5.94765    0.32008
  1   323     -5.91264    0.28647
  1   324     -5.89355    0.26654



Forces in eV/Ang:
  0 O    -0.00000    0.00862    0.80427
  1 Mo    0.00000   -0.02384   -3.08764
  2 Mo    0.00000   -0.00336    2.34442
  3 O     2.46479    0.00044   -0.42199
  4 O    -2.46479    0.00044   -0.42199
  5 O     0.00000   -0.01305    2.33827
  6 O    -0.00000    0.00271   -3.02432
  7 Mo    0.00000   -0.16982   -0.17519
  8 Mo   -0.00000    0.05901   -0.18957
  9 O     2.62537    0.02097   -0.24582
 10 O    -2.62537    0.02097   -0.24582
 11 O     0.00000   -0.02821    2.22016
 12 O    -0.00000    0.01737    0.03309
 13 Mo    0.00000   -0.09331    0.00254
 14 Mo   -0.00000    0.02810   -0.00036
 15 O    -0.00331   -0.00501    0.00740
 16 O     0.00331   -0.00501    0.00740
 17 O     0.00000   -0.11006    0.03598
 18 O     0.00000    0.00155   -0.02180
 19 Mo    0.00000   -0.01904    0.33432
 20 Mo   -0.00000    0.06640   -0.13177
 21 O    -0.12418    0.13859    0.10908
 22 O     0.12418    0.13859    0.10908
 23 O     0.00000   -0.00232   -0.34645
 24 O     0.00000   -0.00196    0.80196
 25 Mo    0.00000   -0.01550   -3.12672
 26 Mo    0.00000   -0.00165    2.35703
 27 O     2.46898   -0.00005   -0.42331
 28 O    -2.46898   -0.00005   -0.42331
 29 O    -0.00000    0.00776    2.32117
 30 O     0.00000   -0.01922   -3.00894
 31 Mo   -0.00000    0.26258   -0.09237
 32 Mo    0.00000   -0.01469    0.00281
 33 O     2.61199   -0.02697   -0.26644
 34 O    -2.61199   -0.02697   -0.26644
 35 O    -0.00000    0.03488    2.21603
 36 O     0.00000   -0.01460    0.05129
 37 Mo    0.00000   -0.03366    0.01217
 38 Mo    0.00000   -0.01106    0.03061
 39 O     0.00891   -0.01096    0.00896
 40 O    -0.00891   -0.01096    0.00896
 41 O     0.00000   -0.06856    0.59695
 42 O    -0.00000    0.01090   -0.08297
 43 Mo    0.00000   -0.02585    0.20343
 44 Mo    0.00000   -0.25729   -0.74335
 45 O     0.15139   -0.04993   -0.20476
 46 O    -0.15139   -0.04993   -0.20476
 47 O    -0.00000    0.08679   -0.13976
 48 O     0.00000   -0.00350    0.78993
 49 Mo   -0.00000    0.02491   -3.11240
 50 Mo   -0.00000    0.00466    2.33751
 51 O     2.46463   -0.00011   -0.42482
 52 O    -2.46463   -0.00011   -0.42482
 53 O    -0.00000    0.02192    2.33521
 54 O    -0.00000    0.00680   -3.00185
 55 Mo    0.00000   -0.03274    0.12632
 56 Mo    0.00000   -0.02327   -0.05978
 57 O     2.60132    0.02839   -0.27400
 58 O    -2.60132    0.02839   -0.27400
 59 O     0.00000   -0.06397    2.45638
 60 O     0.00000   -0.01785    0.03511
 61 Mo   -0.00000    0.14885   -0.02134
 62 Mo    0.00000   -0.01037   -0.02137
 63 O     0.00706    0.00162    0.00866
 64 O    -0.00706    0.00162    0.00866
 65 O    -0.00000    0.08656   -0.09459
 66 O     0.00000   -0.00367   -0.00470
 67 Mo    0.00000   -0.05289    0.34674
 68 Mo   -0.00000    0.14243    0.37209
 69 O    -0.08187   -0.05922    0.15001
 70 O     0.08187   -0.05922    0.15001
 71 O     0.00000   -0.04340   -0.26830
 72 O     0.00000   -0.08573   -0.02929
 73 N     0.00000    0.00541   -0.22420
 74 O    -0.00000    0.05209    0.01077
 75 N    -0.00000    0.03836   -0.01293

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.933629   26.482036    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.086042   25.260624    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.643394   25.015686    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.291161   24.712370    ( 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  16:58:54  -3.48   +inf  -638.863393    3      1      
iter:   2  17:01:11  -3.78  -3.21  -639.035313    3      1      
iter:   3  17:03:28  -4.16  -2.53  -638.860729    3      1      
iter:   4  17:05:44  -4.59  -3.60  -638.862172    3      1      
iter:   5  17:08:01  -4.77  -3.74  -638.861794    3      1      
iter:   6  17:10:18  -5.08  -4.15  -638.861694    2      1      
iter:   7  17:12:35  -5.25  -4.37  -638.861953    2      1      
iter:   8  17:14:52  -5.39  -4.26  -638.861214    2      1      
iter:   9  17:17:10  -5.85  -4.27  -638.861684    2      1      
iter:  10  17:19:27  -6.20  -4.55  -638.861557    2      1      
iter:  11  17:21:44  -6.37  -4.65  -638.861692    2      1      
iter:  12  17:24:02  -6.59  -4.53  -638.861545    2      1      
iter:  13  17:26:19  -6.82  -4.94  -638.861630    2      1      
iter:  14  17:28:35  -6.86  -4.91  -638.861350    2      1      
iter:  15  17:30:53  -7.17  -4.62  -638.861555    2      1      
iter:  16  17:33:09  -7.42  -5.30  -638.861570    2      1      

Converged after 16 iterations.

Dipole moment: (-59.249887, -44.932823, -1.033281) |e|*Ang

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

Kinetic:       +209.416953
Potential:     -417.712712
External:        +0.000000
XC:            -443.399858
Entropy (-ST):   -1.278998
Local:          +13.473545
--------------------------
Free energy:   -639.501069
Extrapolated:  -638.861570

Fermi level: -5.85177

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.72210    0.04772
  0   322     -5.71286    0.04434
  0   323     -5.65958    0.02837
  0   324     -5.65873    0.02816

  1   321     -5.96635    0.33722
  1   322     -5.94631    0.32009
  1   323     -5.91127    0.28645
  1   324     -5.89187    0.26619



Forces in eV/Ang:
  0 O    -0.00000    0.00862    0.80405
  1 Mo    0.00000   -0.02387   -3.08780
  2 Mo    0.00000   -0.00336    2.34425
  3 O     2.46484    0.00044   -0.42212
  4 O    -2.46484    0.00044   -0.42212
  5 O     0.00000   -0.01306    2.33825
  6 O    -0.00000    0.00270   -3.02415
  7 Mo    0.00000   -0.16982   -0.17520
  8 Mo   -0.00000    0.05904   -0.18924
  9 O     2.62535    0.02096   -0.24594
 10 O    -2.62535    0.02096   -0.24594
 11 O     0.00000   -0.02819    2.22030
 12 O    -0.00000    0.01726    0.03268
 13 Mo    0.00000   -0.09375    0.00210
 14 Mo   -0.00000    0.02792   -0.00063
 15 O    -0.00331   -0.00500    0.00729
 16 O     0.00331   -0.00500    0.00729
 17 O     0.00000   -0.11000    0.03560
 18 O     0.00000    0.00155   -0.02201
 19 Mo    0.00000   -0.01937    0.33389
 20 Mo   -0.00000    0.07311   -0.13062
 21 O    -0.12367    0.13812    0.10954
 22 O     0.12367    0.13812    0.10954
 23 O     0.00000   -0.00218   -0.34582
 24 O     0.00000   -0.00197    0.80172
 25 Mo    0.00000   -0.01546   -3.12689
 26 Mo    0.00000   -0.00166    2.35687
 27 O     2.46903   -0.00005   -0.42343
 28 O    -2.46903   -0.00005   -0.42343
 29 O    -0.00000    0.00776    2.32126
 30 O     0.00000   -0.01921   -3.00876
 31 Mo   -0.00000    0.26259   -0.09241
 32 Mo    0.00000   -0.01467    0.00283
 33 O     2.61198   -0.02696   -0.26654
 34 O    -2.61198   -0.02696   -0.26654
 35 O    -0.00000    0.03489    2.21602
 36 O     0.00000   -0.01455    0.05122
 37 Mo    0.00000   -0.03319    0.01296
 38 Mo    0.00000   -0.01100    0.03021
 39 O     0.00887   -0.01094    0.00875
 40 O    -0.00887   -0.01094    0.00875
 41 O     0.00000   -0.07013    0.59359
 42 O    -0.00000    0.01075   -0.08257
 43 Mo    0.00000   -0.02643    0.20356
 44 Mo    0.00000   -0.21302   -0.81569
 45 O     0.14902   -0.05046   -0.20309
 46 O    -0.14902   -0.05046   -0.20309
 47 O    -0.00000    0.08594   -0.13847
 48 O     0.00000   -0.00350    0.78971
 49 Mo   -0.00000    0.02488   -3.11256
 50 Mo   -0.00000    0.00466    2.33734
 51 O     2.46468   -0.00010   -0.42494
 52 O    -2.46468   -0.00010   -0.42494
 53 O    -0.00000    0.02193    2.33523
 54 O    -0.00000    0.00680   -3.00169
 55 Mo    0.00000   -0.03273    0.12631
 56 Mo    0.00000   -0.02329   -0.05965
 57 O     2.60132    0.02837   -0.27410
 58 O    -2.60132    0.02837   -0.27410
 59 O     0.00000   -0.06399    2.45634
 60 O     0.00000   -0.01783    0.03508
 61 Mo   -0.00000    0.14875   -0.02135
 62 Mo    0.00000   -0.01044   -0.02151
 63 O     0.00697    0.00168    0.00844
 64 O    -0.00697    0.00168    0.00844
 65 O    -0.00000    0.08707   -0.09455
 66 O     0.00000   -0.00367   -0.00455
 67 Mo    0.00000   -0.05015    0.34755
 68 Mo   -0.00000    0.13845    0.37113
 69 O    -0.07848   -0.05776    0.14754
 70 O     0.07848   -0.05776    0.14754
 71 O     0.00000   -0.04391   -0.26833
 72 O     0.00000   -0.09549   -0.11526
 73 N     0.00000   -0.00592   -0.11783
 74 O    -0.00000    0.04101    0.03003
 75 N    -0.00000    0.03278   -0.00044

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.939099   26.476718    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.092188   25.254180    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.650621   25.014095    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.297878   24.710932    ( 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  17:50:13  -3.28   +inf  -638.866922    3      1      
iter:   2  17:52:30  -3.64  -3.14  -639.078617    3      1      
iter:   3  17:54:47  -3.99  -2.47  -638.861908    3      1      
iter:   4  17:57:04  -4.39  -3.45  -638.864192    3      1      
iter:   5  17:59:22  -4.57  -3.58  -638.862999    3      1      
iter:   6  18:01:39  -4.88  -4.09  -638.862857    2      1      
iter:   7  18:03:57  -5.00  -4.30  -638.863283    2      1      
iter:   8  18:06:15  -5.17  -4.14  -638.862309    2      1      
iter:   9  18:08:33  -5.63  -4.17  -638.862856    2      1      
iter:  10  18:10:51  -6.03  -4.47  -638.862720    2      1      
iter:  11  18:13:08  -6.20  -4.50  -638.862889    3      1      
iter:  12  18:15:25  -6.35  -4.44  -638.862682    2      1      
iter:  13  18:17:42  -6.69  -4.81  -638.862816    2      1      
iter:  14  18:20:00  -6.78  -4.86  -638.862497    2      1      
iter:  15  18:22:19  -7.03  -4.56  -638.862707    2      1      
iter:  16  18:24:35  -7.33  -5.16  -638.862737    2      1      
iter:  17  18:26:53  -7.56  -5.31  -638.862737    2      1      

Converged after 17 iterations.

Dipole moment: (-59.249823, -44.934871, -1.031080) |e|*Ang

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

Kinetic:       +209.613817
Potential:     -417.870400
External:        +0.000000
XC:            -443.440110
Entropy (-ST):   -1.278645
Local:          +13.473279
--------------------------
Free energy:   -639.502060
Extrapolated:  -638.862737

Fermi level: -5.84957

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.71992    0.04773
  0   322     -5.71059    0.04432
  0   323     -5.65726    0.02834
  0   324     -5.65659    0.02817

  1   321     -5.96415    0.33722
  1   322     -5.94411    0.32009
  1   323     -5.90903    0.28642
  1   324     -5.88928    0.26578



Forces in eV/Ang:
  0 O    -0.00000    0.00862    0.80410
  1 Mo    0.00000   -0.02390   -3.08738
  2 Mo    0.00000   -0.00335    2.34453
  3 O     2.46488    0.00044   -0.42199
  4 O    -2.46488    0.00044   -0.42199
  5 O     0.00000   -0.01308    2.33822
  6 O    -0.00000    0.00269   -3.02403
  7 Mo    0.00000   -0.16982   -0.17509
  8 Mo   -0.00000    0.05908   -0.18877
  9 O     2.62535    0.02094   -0.24584
 10 O    -2.62535    0.02094   -0.24584
 11 O     0.00000   -0.02818    2.22042
 12 O    -0.00000    0.01712    0.03223
 13 Mo    0.00000   -0.09423    0.00190
 14 Mo   -0.00000    0.02781   -0.00076
 15 O    -0.00322   -0.00498    0.00735
 16 O     0.00322   -0.00498    0.00735
 17 O     0.00000   -0.11021    0.03560
 18 O     0.00000    0.00182   -0.02224
 19 Mo    0.00000   -0.01997    0.33231
 20 Mo   -0.00000    0.08293   -0.12650
 21 O    -0.12352    0.13768    0.10958
 22 O     0.12352    0.13768    0.10958
 23 O     0.00000   -0.00190   -0.34509
 24 O     0.00000   -0.00198    0.80174
 25 Mo    0.00000   -0.01542   -3.12649
 26 Mo    0.00000   -0.00166    2.35715
 27 O     2.46908   -0.00006   -0.42331
 28 O    -2.46908   -0.00006   -0.42331
 29 O    -0.00000    0.00776    2.32136
 30 O     0.00000   -0.01919   -3.00863
 31 Mo   -0.00000    0.26256   -0.09232
 32 Mo    0.00000   -0.01465    0.00288
 33 O     2.61200   -0.02695   -0.26642
 34 O    -2.61200   -0.02695   -0.26642
 35 O    -0.00000    0.03488    2.21603
 36 O     0.00000   -0.01454    0.05115
 37 Mo    0.00000   -0.03264    0.01430
 38 Mo    0.00000   -0.01100    0.03017
 39 O     0.00891   -0.01093    0.00872
 40 O    -0.00891   -0.01093    0.00872
 41 O     0.00000   -0.07211    0.58951
 42 O    -0.00000    0.01049   -0.08201
 43 Mo    0.00000   -0.02653    0.20248
 44 Mo    0.00000   -0.16068   -0.89453
 45 O     0.14591   -0.05123   -0.20087
 46 O    -0.14591   -0.05123   -0.20087
 47 O    -0.00000    0.08518   -0.13778
 48 O     0.00000   -0.00347    0.78976
 49 Mo   -0.00000    0.02485   -3.11213
 50 Mo   -0.00000    0.00465    2.33762
 51 O     2.46472   -0.00009   -0.42482
 52 O    -2.46472   -0.00009   -0.42482
 53 O    -0.00000    0.02197    2.33529
 54 O    -0.00000    0.00679   -3.00158
 55 Mo    0.00000   -0.03271    0.12642
 56 Mo    0.00000   -0.02330   -0.05949
 57 O     2.60133    0.02836   -0.27400
 58 O    -2.60133    0.02836   -0.27400
 59 O     0.00000   -0.06398    2.45627
 60 O     0.00000   -0.01778    0.03505
 61 Mo   -0.00000    0.14862   -0.02092
 62 Mo    0.00000   -0.01056   -0.02147
 63 O     0.00685    0.00176    0.00840
 64 O    -0.00685    0.00176    0.00840
 65 O    -0.00000    0.08775   -0.09416
 66 O     0.00000   -0.00373   -0.00450
 67 Mo    0.00000   -0.04707    0.34775
 68 Mo   -0.00000    0.13287    0.37039
 69 O    -0.07475   -0.05625    0.14444
 70 O     0.07475   -0.05625    0.14444
 71 O     0.00000   -0.04480   -0.26885
 72 O     0.00000   -0.09008   -0.17837
 73 N     0.00000    0.00685    0.02932
 74 O    -0.00000    0.02384    0.04456
 75 N    -0.00000    0.04634   -0.02055

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.938484   26.477113    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.091898   25.256058    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.650185   25.014756    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.297630   24.711272    ( 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  18:41:21  -4.75   +inf  -638.862287    3      1      
iter:   2  18:43:38  -5.23  -4.08  -638.867090    3      1      
iter:   3  18:45:55  -5.49  -3.48  -638.862101    3      1      
iter:   4  18:48:13  -5.66  -4.08  -638.862730    2      1      
iter:   5  18:50:31  -5.81  -4.14  -638.862724    3      1      
iter:   6  18:52:50  -6.33  -4.80  -638.862632    2      1      
iter:   7  18:55:07  -6.21  -4.80  -638.862751    2      1      
iter:   8  18:57:25  -6.43  -4.84  -638.862336    2      1      
iter:   9  18:59:43  -6.58  -4.37  -638.862767    2      1      
iter:  10  19:02:01  -7.00  -4.83  -638.862733    2      1      
iter:  11  19:04:18  -7.35  -4.92  -638.862709    2      1      
iter:  12  19:06:36  -7.42  -5.17  -638.862669    2      1      

Converged after 12 iterations.

Dipole moment: (-59.249809, -44.936220, -1.029185) |e|*Ang

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

Kinetic:       +209.650979
Potential:     -417.902100
External:        +0.000000
XC:            -443.450991
Entropy (-ST):   -1.278694
Local:          +13.478790
--------------------------
Free energy:   -639.502016
Extrapolated:  -638.862669

Fermi level: -5.84758

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.71798    0.04774
  0   322     -5.70863    0.04433
  0   323     -5.65518    0.02831
  0   324     -5.65461    0.02817

  1   321     -5.96215    0.33721
  1   322     -5.94217    0.32013
  1   323     -5.90702    0.28638
  1   324     -5.88726    0.26574



Forces in eV/Ang:
  0 O    -0.00000    0.00861    0.80400
  1 Mo    0.00000   -0.02390   -3.08697
  2 Mo    0.00000   -0.00336    2.34488
  3 O     2.46504    0.00044   -0.42189
  4 O    -2.46504    0.00044   -0.42189
  5 O     0.00000   -0.01309    2.33860
  6 O    -0.00000    0.00271   -3.02384
  7 Mo    0.00000   -0.16980   -0.17505
  8 Mo   -0.00000    0.05907   -0.18875
  9 O     2.62538    0.02094   -0.24572
 10 O    -2.62538    0.02094   -0.24572
 11 O     0.00000   -0.02819    2.22048
 12 O    -0.00000    0.01717    0.03241
 13 Mo    0.00000   -0.09423    0.00233
 14 Mo   -0.00000    0.02781   -0.00017
 15 O    -0.00326   -0.00499    0.00762
 16 O     0.00326   -0.00499    0.00762
 17 O     0.00000   -0.11035    0.03619
 18 O     0.00000    0.00182   -0.02194
 19 Mo    0.00000   -0.02032    0.33086
 20 Mo   -0.00000    0.08380   -0.12445
 21 O    -0.12373    0.13779    0.10912
 22 O     0.12373    0.13779    0.10912
 23 O     0.00000   -0.00217   -0.34552
 24 O     0.00000   -0.00198    0.80163
 25 Mo    0.00000   -0.01542   -3.12609
 26 Mo    0.00000   -0.00166    2.35751
 27 O     2.46925   -0.00007   -0.42321
 28 O    -2.46925   -0.00007   -0.42321
 29 O    -0.00000    0.00775    2.32168
 30 O     0.00000   -0.01920   -3.00843
 31 Mo   -0.00000    0.26254   -0.09226
 32 Mo    0.00000   -0.01466    0.00286
 33 O     2.61203   -0.02696   -0.26630
 34 O    -2.61203   -0.02696   -0.26630
 35 O    -0.00000    0.03489    2.21608
 36 O     0.00000   -0.01459    0.05123
 37 Mo    0.00000   -0.03264    0.01459
 38 Mo    0.00000   -0.01097    0.03091
 39 O     0.00890   -0.01095    0.00897
 40 O    -0.00890   -0.01095    0.00897
 41 O     0.00000   -0.07186    0.59089
 42 O    -0.00000    0.01048   -0.08193
 43 Mo    0.00000   -0.02581    0.20066
 44 Mo    0.00000   -0.16775   -0.87676
 45 O     0.14639   -0.05133   -0.20219
 46 O    -0.14639   -0.05133   -0.20219
 47 O    -0.00000    0.08567   -0.13866
 48 O     0.00000   -0.00346    0.78965
 49 Mo   -0.00000    0.02486   -3.11172
 50 Mo   -0.00000    0.00466    2.33796
 51 O     2.46489   -0.00008   -0.42472
 52 O    -2.46489   -0.00008   -0.42472
 53 O    -0.00000    0.02198    2.33566
 54 O    -0.00000    0.00679   -3.00139
 55 Mo    0.00000   -0.03271    0.12646
 56 Mo    0.00000   -0.02329   -0.05945
 57 O     2.60135    0.02836   -0.27388
 58 O    -2.60135    0.02836   -0.27388
 59 O     0.00000   -0.06399    2.45630
 60 O     0.00000   -0.01780    0.03520
 61 Mo   -0.00000    0.14879   -0.02046
 62 Mo    0.00000   -0.01057   -0.02092
 63 O     0.00682    0.00179    0.00866
 64 O    -0.00682    0.00179    0.00866
 65 O    -0.00000    0.08757   -0.09392
 66 O     0.00000   -0.00361   -0.00444
 67 Mo    0.00000   -0.04753    0.34605
 68 Mo   -0.00000    0.13261    0.37079
 69 O    -0.07591   -0.05711    0.14450
 70 O     0.07591   -0.05711    0.14450
 71 O     0.00000   -0.04460   -0.26945
 72 O     0.00000   -0.08278   -0.09591
 73 N     0.00000    0.00458   -0.06067
 74 O    -0.00000    0.03817    0.03331
 75 N    -0.00000    0.03007   -0.01506

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.939858   26.475934    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.093998   25.255921    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.652622   25.015053    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.299874   24.711099    ( 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  19:27:50  -4.30   +inf  -638.864451    3      1      
iter:   2  19:30:08  -4.88  -3.75  -638.861844    3      1      
iter:   3  19:32:25  -5.09  -3.29  -638.865673    2      1      
iter:   4  19:34:42  -5.19  -3.60  -638.862801    3      1      
iter:   5  19:36:59  -5.22  -3.71  -638.863267    3      1      
iter:   6  19:39:17  -5.91  -4.35  -638.862817    2      1      
iter:   7  19:41:35  -5.94  -4.63  -638.863093    2      1      
iter:   8  19:43:53  -5.98  -4.55  -638.862854    2      1      
iter:   9  19:46:11  -6.26  -4.84  -638.862904    2      1      
iter:  10  19:48:28  -6.56  -5.00  -638.862957    2      1      
iter:  11  19:50:46  -6.84  -4.90  -638.862853    2      1      
iter:  12  19:53:03  -7.19  -4.94  -638.862932    2      1      
iter:  13  19:55:22  -7.52  -5.26  -638.862892    1      1      

Converged after 13 iterations.

Dipole moment: (-59.249786, -44.938487, -1.026645) |e|*Ang

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

Kinetic:       +209.755849
Potential:     -417.984088
External:        +0.000000
XC:            -443.470861
Entropy (-ST):   -1.278588
Local:          +13.475503
--------------------------
Free energy:   -639.502186
Extrapolated:  -638.862892

Fermi level: -5.84514

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.71553    0.04774
  0   322     -5.70617    0.04432
  0   323     -5.65279    0.02833
  0   324     -5.65216    0.02817

  1   321     -5.95971    0.33721
  1   322     -5.93971    0.32011
  1   323     -5.90459    0.28640
  1   324     -5.88467    0.26558



Forces in eV/Ang:
  0 O    -0.00000    0.00861    0.80388
  1 Mo    0.00000   -0.02391   -3.08680
  2 Mo    0.00000   -0.00334    2.34492
  3 O     2.46512    0.00044   -0.42189
  4 O    -2.46512    0.00044   -0.42189
  5 O     0.00000   -0.01308    2.33855
  6 O    -0.00000    0.00271   -3.02370
  7 Mo    0.00000   -0.16981   -0.17496
  8 Mo   -0.00000    0.05909   -0.18863
  9 O     2.62528    0.02094   -0.24568
 10 O    -2.62528    0.02094   -0.24568
 11 O     0.00000   -0.02817    2.22044
 12 O    -0.00000    0.01719    0.03223
 13 Mo    0.00000   -0.09448    0.00200
 14 Mo   -0.00000    0.02777   -0.00036
 15 O    -0.00326   -0.00495    0.00755
 16 O     0.00326   -0.00495    0.00755
 17 O     0.00000   -0.11035    0.03600
 18 O     0.00000    0.00180   -0.02193
 19 Mo    0.00000   -0.02042    0.33068
 20 Mo   -0.00000    0.08609   -0.12451
 21 O    -0.12328    0.13771    0.10945
 22 O     0.12328    0.13771    0.10945
 23 O     0.00000   -0.00227   -0.34458
 24 O     0.00000   -0.00199    0.80151
 25 Mo    0.00000   -0.01540   -3.12592
 26 Mo    0.00000   -0.00166    2.35755
 27 O     2.46932   -0.00006   -0.42321
 28 O    -2.46932   -0.00006   -0.42321
 29 O    -0.00000    0.00775    2.32165
 30 O     0.00000   -0.01919   -3.00828
 31 Mo   -0.00000    0.26255   -0.09217
 32 Mo    0.00000   -0.01465    0.00287
 33 O     2.61194   -0.02695   -0.26624
 34 O    -2.61194   -0.02695   -0.26624
 35 O    -0.00000    0.03490    2.21600
 36 O     0.00000   -0.01459    0.05124
 37 Mo    0.00000   -0.03239    0.01442
 38 Mo    0.00000   -0.01098    0.03070
 39 O     0.00887   -0.01095    0.00885
 40 O    -0.00887   -0.01095    0.00885
 41 O     0.00000   -0.07255    0.58950
 42 O    -0.00000    0.01037   -0.08179
 43 Mo    0.00000   -0.02585    0.20048
 44 Mo    0.00000   -0.15249   -0.89048
 45 O     0.14604   -0.05214   -0.20168
 46 O    -0.14604   -0.05214   -0.20168
 47 O    -0.00000    0.08531   -0.13826
 48 O     0.00000   -0.00347    0.78953
 49 Mo   -0.00000    0.02484   -3.11155
 50 Mo   -0.00000    0.00464    2.33802
 51 O     2.46496   -0.00009   -0.42472
 52 O    -2.46496   -0.00009   -0.42472
 53 O    -0.00000    0.02198    2.33562
 54 O    -0.00000    0.00677   -3.00124
 55 Mo    0.00000   -0.03272    0.12655
 56 Mo    0.00000   -0.02330   -0.05943
 57 O     2.60128    0.02835   -0.27382
 58 O    -2.60128    0.02835   -0.27382
 59 O     0.00000   -0.06400    2.45619
 60 O     0.00000   -0.01785    0.03519
 61 Mo   -0.00000    0.14896   -0.02070
 62 Mo    0.00000   -0.01059   -0.02110
 63 O     0.00687    0.00179    0.00851
 64 O    -0.00687    0.00179    0.00851
 65 O    -0.00000    0.08782   -0.09412
 66 O     0.00000   -0.00346   -0.00428
 67 Mo    0.00000   -0.04669    0.34637
 68 Mo   -0.00000    0.13088    0.37105
 69 O    -0.07469   -0.05694    0.14339
 70 O     0.07469   -0.05694    0.14339
 71 O     0.00000   -0.04450   -0.26929
 72 O     0.00000   -0.07966   -0.04731
 73 N    -0.00000    0.00852   -0.11007
 74 O    -0.00000    0.03563    0.02314
 75 N    -0.00000    0.04113    0.00062

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.945157   26.471744    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.101429   25.252782    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.661050   25.015076    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.307975   24.710475    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:09:18  -3.26   +inf  -638.867577    3      1      
iter:   2  20:11:35  -3.93  -3.35  -638.907525    3      1      
iter:   3  20:13:52  -4.22  -2.84  -638.866599    3      1      
iter:   4  20:16:09  -4.45  -3.07  -638.866939    3      1      
iter:   5  20:18:27  -4.43  -3.42  -638.864586    3      1      
iter:   6  20:20:44  -4.97  -4.01  -638.863568    2      1      
iter:   7  20:23:02  -4.95  -4.19  -638.864315    2      1      
iter:   8  20:25:19  -5.06  -4.10  -638.863333    3      1      
iter:   9  20:27:36  -5.31  -4.14  -638.863969    3      1      
iter:  10  20:29:53  -5.81  -4.33  -638.863739    2      1      
iter:  11  20:32:12  -6.05  -4.58  -638.863820    2      1      
iter:  12  20:34:29  -6.25  -4.67  -638.863966    2      1      
iter:  13  20:36:47  -6.62  -4.57  -638.863647    2      1      
iter:  14  20:39:03  -6.98  -4.75  -638.863783    2      1      
iter:  15  20:41:21  -7.13  -5.07  -638.863675    2      1      
iter:  16  20:43:38  -7.41  -4.94  -638.863777    2      1      

Converged after 16 iterations.

Dipole moment: (-59.249721, -44.943319, -1.021631) |e|*Ang

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

Kinetic:       +209.989345
Potential:     -418.169492
External:        +0.000000
XC:            -443.517224
Entropy (-ST):   -1.278199
Local:          +13.472693
--------------------------
Free energy:   -639.502877
Extrapolated:  -638.863777

Fermi level: -5.84058

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.71086    0.04770
  0   322     -5.70151    0.04429
  0   323     -5.64826    0.02834
  0   324     -5.64764    0.02818

  1   321     -5.95523    0.33728
  1   322     -5.93509    0.32006
  1   323     -5.90012    0.28649
  1   324     -5.87968    0.26513



Forces in eV/Ang:
  0 O    -0.00000    0.00862    0.80362
  1 Mo    0.00000   -0.02395   -3.08735
  2 Mo    0.00000   -0.00334    2.34429
  3 O     2.46485    0.00044   -0.42212
  4 O    -2.46485    0.00044   -0.42212
  5 O     0.00000   -0.01310    2.33831
  6 O    -0.00000    0.00270   -3.02372
  7 Mo    0.00000   -0.16982   -0.17515
  8 Mo   -0.00000    0.05915   -0.18836
  9 O     2.62520    0.02093   -0.24583
 10 O    -2.62520    0.02093   -0.24583
 11 O     0.00000   -0.02813    2.22046
 12 O    -0.00000    0.01713    0.03171
 13 Mo    0.00000   -0.09524    0.00109
 14 Mo   -0.00000    0.02759   -0.00125
 15 O    -0.00311   -0.00489    0.00728
 16 O     0.00311   -0.00489    0.00728
 17 O     0.00000   -0.11050    0.03548
 18 O     0.00000    0.00200   -0.02249
 19 Mo    0.00000   -0.02096    0.33073
 20 Mo   -0.00000    0.09725   -0.12059
 21 O    -0.12286    0.13726    0.11009
 22 O     0.12286    0.13726    0.11009
 23 O     0.00000   -0.00219   -0.34179
 24 O     0.00000   -0.00199    0.80121
 25 Mo    0.00000   -0.01533   -3.12648
 26 Mo    0.00000   -0.00167    2.35691
 27 O     2.46905   -0.00006   -0.42344
 28 O    -2.46905   -0.00006   -0.42344
 29 O    -0.00000    0.00774    2.32152
 30 O     0.00000   -0.01916   -3.00833
 31 Mo   -0.00000    0.26256   -0.09237
 32 Mo    0.00000   -0.01466    0.00277
 33 O     2.61188   -0.02695   -0.26637
 34 O    -2.61188   -0.02695   -0.26637
 35 O    -0.00000    0.03491    2.21592
 36 O     0.00000   -0.01463    0.05125
 37 Mo    0.00000   -0.03159    0.01461
 38 Mo    0.00000   -0.01090    0.02966
 39 O     0.00900   -0.01092    0.00856
 40 O    -0.00900   -0.01092    0.00856
 41 O     0.00000   -0.07502    0.58536
 42 O    -0.00000    0.01023   -0.08125
 43 Mo    0.00000   -0.02572    0.20127
 44 Mo    0.00000   -0.09767   -0.95325
 45 O     0.14236   -0.05332   -0.19818
 46 O    -0.14236   -0.05332   -0.19818
 47 O    -0.00000    0.08410   -0.13618
 48 O     0.00000   -0.00346    0.78927
 49 Mo   -0.00000    0.02480   -3.11209
 50 Mo   -0.00000    0.00464    2.33739
 51 O     2.46468   -0.00009   -0.42496
 52 O    -2.46468   -0.00009   -0.42496
 53 O    -0.00000    0.02200    2.33543
 54 O    -0.00000    0.00676   -3.00129
 55 Mo    0.00000   -0.03271    0.12640
 56 Mo    0.00000   -0.02331   -0.05948
 57 O     2.60121    0.02834   -0.27396
 58 O    -2.60121    0.02834   -0.27396
 59 O     0.00000   -0.06401    2.45610
 60 O     0.00000   -0.01786    0.03518
 61 Mo   -0.00000    0.14936   -0.02118
 62 Mo    0.00000   -0.01078   -0.02192
 63 O     0.00688    0.00183    0.00818
 64 O    -0.00688    0.00183    0.00818
 65 O    -0.00000    0.08865   -0.09431
 66 O     0.00000   -0.00341   -0.00416
 67 Mo    0.00000   -0.04368    0.34884
 68 Mo   -0.00000    0.12468    0.37235
 69 O    -0.07070   -0.05588    0.14035
 70 O     0.07070   -0.05588    0.14035
 71 O     0.00000   -0.04501   -0.26842
 72 O     0.00000   -0.09718    0.00507
 73 N     0.00000   -0.02521   -0.12850
 74 O    -0.00000    0.01109    0.01621
 75 N    -0.00000    0.08828    0.03459

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.951487   26.467674    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.109996   25.248702    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.670998   25.014943    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.319130   24.710582    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:50:49  -3.12   +inf  -638.869068    3      1      
iter:   2  20:53:07  -3.53  -3.08  -639.129934    3      1      
iter:   3  20:55:25  -3.89  -2.43  -638.863350    3      1      
iter:   4  20:57:42  -4.19  -3.51  -638.866103    3      1      
iter:   5  20:59:59  -4.38  -3.45  -638.863411    3      1      
iter:   6  21:02:16  -4.88  -3.96  -638.864099    2      1      
iter:   7  21:04:35  -4.83  -4.19  -638.863900    2      1      
iter:   8  21:06:52  -5.08  -4.33  -638.863577    2      1      
iter:   9  21:09:10  -5.48  -4.42  -638.864490    2      1      
iter:  10  21:11:27  -5.86  -4.07  -638.863718    2      1      
iter:  11  21:13:44  -6.06  -4.45  -638.863673    3      1      
iter:  12  21:16:02  -6.32  -4.28  -638.863803    2      1      
iter:  13  21:18:19  -6.56  -4.80  -638.863829    2      1      
iter:  14  21:20:37  -6.72  -4.85  -638.863743    2      1      
iter:  15  21:22:54  -7.18  -5.14  -638.863875    2      1      
iter:  16  21:25:12  -7.43  -4.81  -638.863725    2      1      

Converged after 16 iterations.

Dipole moment: (-59.249651, -44.947980, -1.016665) |e|*Ang

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

Kinetic:       +210.186807
Potential:     -418.330688
External:        +0.000000
XC:            -443.552638
Entropy (-ST):   -1.277941
Local:          +13.471764
--------------------------
Free energy:   -639.502696
Extrapolated:  -638.863725

Fermi level: -5.83563

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.70610    0.04777
  0   322     -5.69655    0.04428
  0   323     -5.64281    0.02821
  0   324     -5.64273    0.02819

  1   321     -5.95029    0.33728
  1   322     -5.93027    0.32018
  1   323     -5.89507    0.28639
  1   324     -5.87398    0.26432



Forces in eV/Ang:
  0 O    -0.00000    0.00862    0.80327
  1 Mo    0.00000   -0.02401   -3.08693
  2 Mo    0.00000   -0.00331    2.34473
  3 O     2.46542    0.00044   -0.42198
  4 O    -2.46542    0.00044   -0.42198
  5 O     0.00000   -0.01313    2.33831
  6 O    -0.00000    0.00271   -3.02341
  7 Mo    0.00000   -0.16982   -0.17489
  8 Mo   -0.00000    0.05923   -0.18783
  9 O     2.62529    0.02088   -0.24560
 10 O    -2.62529    0.02088   -0.24560
 11 O     0.00000   -0.02810    2.22089
 12 O    -0.00000    0.01704    0.03133
 13 Mo    0.00000   -0.09619    0.00135
 14 Mo   -0.00000    0.02737   -0.00101
 15 O    -0.00304   -0.00488    0.00751
 16 O     0.00304   -0.00488    0.00751
 17 O     0.00000   -0.11128    0.03768
 18 O     0.00000    0.00227   -0.02272
 19 Mo    0.00000   -0.02197    0.32967
 20 Mo   -0.00000    0.11420   -0.11549
 21 O    -0.12295    0.13642    0.11050
 22 O     0.12295    0.13642    0.11050
 23 O     0.00000   -0.00224   -0.34018
 24 O     0.00000   -0.00201    0.80081
 25 Mo    0.00000   -0.01522   -3.12608
 26 Mo    0.00000   -0.00167    2.35736
 27 O     2.46961   -0.00004   -0.42331
 28 O    -2.46961   -0.00004   -0.42331
 29 O    -0.00000    0.00775    2.32171
 30 O     0.00000   -0.01916   -3.00803
 31 Mo   -0.00000    0.26255   -0.09213
 32 Mo    0.00000   -0.01467    0.00276
 33 O     2.61202   -0.02692   -0.26614
 34 O    -2.61202   -0.02692   -0.26614
 35 O    -0.00000    0.03491    2.21618
 36 O     0.00000   -0.01477    0.05154
 37 Mo    0.00000   -0.03026    0.01640
 38 Mo    0.00000   -0.01085    0.03043
 39 O     0.00905   -0.01091    0.00864
 40 O    -0.00905   -0.01091    0.00864
 41 O     0.00000   -0.07847    0.58116
 42 O    -0.00000    0.01020   -0.08082
 43 Mo    0.00000   -0.02501    0.20020
 44 Mo    0.00000   -0.03608   -1.03854
 45 O     0.13724   -0.05439   -0.19341
 46 O    -0.13724   -0.05439   -0.19341
 47 O    -0.00000    0.08370   -0.13513
 48 O     0.00000   -0.00345    0.78890
 49 Mo   -0.00000    0.02474   -3.11163
 50 Mo   -0.00000    0.00461    2.33783
 51 O     2.46523   -0.00010   -0.42482
 52 O    -2.46523   -0.00010   -0.42482
 53 O    -0.00000    0.02204    2.33554
 54 O    -0.00000    0.00677   -3.00098
 55 Mo    0.00000   -0.03270    0.12667
 56 Mo    0.00000   -0.02332   -0.05948
 57 O     2.60132    0.02832   -0.27373
 58 O    -2.60132    0.02832   -0.27373
 59 O     0.00000   -0.06401    2.45638
 60 O     0.00000   -0.01787    0.03559
 61 Mo   -0.00000    0.14983   -0.02021
 62 Mo    0.00000   -0.01094   -0.02132
 63 O     0.00675    0.00197    0.00818
 64 O    -0.00675    0.00197    0.00818
 65 O    -0.00000    0.08944   -0.09366
 66 O     0.00000   -0.00334   -0.00391
 67 Mo    0.00000   -0.03933    0.34981
 68 Mo   -0.00000    0.11678    0.37210
 69 O    -0.06593   -0.05493    0.13734
 70 O     0.06593   -0.05493    0.13734
 71 O     0.00000   -0.04639   -0.26910
 72 O     0.00000   -0.13328    0.00516
 73 N     0.00000   -0.04192   -0.12043
 74 O     0.00000   -0.01630    0.03278
 75 N     0.00000   -0.00322    0.01832

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.955619   26.466805    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.115565   25.246438    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.677251   25.015177    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.325660   24.711248    ( 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  21:34:50  -3.56   +inf  -638.872486    3      1      
iter:   2  21:37:06  -3.84  -3.26  -638.967537    3      1      
iter:   3  21:39:24  -4.16  -2.55  -638.863840    3      1      
iter:   4  21:41:41  -4.69  -3.83  -638.863572    3      1      
iter:   5  21:43:57  -4.99  -3.89  -638.862424    3      1      
iter:   6  21:46:16  -4.93  -4.04  -638.863016    1      1      
iter:   7  21:48:33  -5.43  -4.45  -638.862760    2      1      
iter:   8  21:50:50  -5.72  -4.50  -638.862851    2      1      
iter:   9  21:53:06  -5.99  -4.75  -638.862747    2      1      
iter:  10  21:55:24  -6.42  -4.61  -638.862842    2      1      
iter:  11  21:57:42  -6.52  -4.46  -638.862882    2      1      
iter:  12  22:00:00  -6.91  -4.99  -638.862729    2      1      
iter:  13  22:02:17  -7.08  -4.80  -638.862940    2      1      
iter:  14  22:04:34  -7.31  -4.92  -638.862876    2      1      
iter:  15  22:06:50  -7.68  -5.30  -638.862871    2      1      

Converged after 15 iterations.

Dipole moment: (-59.249597, -44.949116, -1.016892) |e|*Ang

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

Kinetic:       +210.154829
Potential:     -418.309585
External:        +0.000000
XC:            -443.541161
Entropy (-ST):   -1.277716
Local:          +13.471903
--------------------------
Free energy:   -639.501729
Extrapolated:  -638.862871

Fermi level: -5.83588

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.70621    0.04772
  0   322     -5.69679    0.04428
  0   323     -5.64298    0.02819
  0   324     -5.64295    0.02818

  1   321     -5.95066    0.33738
  1   322     -5.93051    0.32016
  1   323     -5.89540    0.28647
  1   324     -5.87400    0.26407



Forces in eV/Ang:
  0 O    -0.00000    0.00861    0.80368
  1 Mo    0.00000   -0.02404   -3.08695
  2 Mo    0.00000   -0.00332    2.34445
  3 O     2.46497    0.00044   -0.42205
  4 O    -2.46497    0.00044   -0.42205
  5 O     0.00000   -0.01315    2.33819
  6 O    -0.00000    0.00272   -3.02418
  7 Mo    0.00000   -0.16980   -0.17527
  8 Mo   -0.00000    0.05926   -0.18776
  9 O     2.62533    0.02087   -0.24574
 10 O    -2.62533    0.02087   -0.24574
 11 O     0.00000   -0.02809    2.22097
 12 O    -0.00000    0.01708    0.03108
 13 Mo    0.00000   -0.09692    0.00125
 14 Mo   -0.00000    0.02726   -0.00070
 15 O    -0.00286   -0.00483    0.00775
 16 O     0.00286   -0.00483    0.00775
 17 O     0.00000   -0.11172    0.03946
 18 O    -0.00000    0.00251   -0.02255
 19 Mo    0.00000   -0.02261    0.32855
 20 Mo   -0.00000    0.12362   -0.11433
 21 O    -0.12283    0.13605    0.10989
 22 O     0.12283    0.13605    0.10989
 23 O     0.00000   -0.00237   -0.34097
 24 O     0.00000   -0.00203    0.80119
 25 Mo    0.00000   -0.01520   -3.12616
 26 Mo    0.00000   -0.00168    2.35711
 27 O     2.46918   -0.00006   -0.42337
 28 O    -2.46918   -0.00006   -0.42337
 29 O    -0.00000    0.00772    2.32159
 30 O     0.00000   -0.01911   -3.00878
 31 Mo   -0.00000    0.26251   -0.09248
 32 Mo    0.00000   -0.01468    0.00238
 33 O     2.61210   -0.02691   -0.26626
 34 O    -2.61210   -0.02691   -0.26626
 35 O    -0.00000    0.03491    2.21612
 36 O     0.00000   -0.01493    0.05163
 37 Mo    0.00000   -0.02949    0.01728
 38 Mo    0.00000   -0.01076    0.03068
 39 O     0.00925   -0.01093    0.00886
 40 O    -0.00925   -0.01093    0.00886
 41 O     0.00000   -0.08022    0.57916
 42 O    -0.00000    0.01009   -0.08037
 43 Mo    0.00000   -0.02462    0.19903
 44 Mo    0.00000   -0.00193   -1.07638
 45 O     0.13341   -0.05452   -0.18988
 46 O    -0.13341   -0.05452   -0.18988
 47 O    -0.00000    0.08355   -0.13569
 48 O     0.00000   -0.00343    0.78931
 49 Mo   -0.00000    0.02474   -3.11168
 50 Mo   -0.00000    0.00462    2.33756
 51 O     2.46480   -0.00009   -0.42489
 52 O    -2.46480   -0.00009   -0.42489
 53 O    -0.00000    0.02208    2.33548
 54 O    -0.00000    0.00670   -3.00173
 55 Mo    0.00000   -0.03269    0.12631
 56 Mo    0.00000   -0.02330   -0.05969
 57 O     2.60138    0.02831   -0.27388
 58 O    -2.60138    0.02831   -0.27388
 59 O     0.00000   -0.06400    2.45619
 60 O     0.00000   -0.01789    0.03579
 61 Mo   -0.00000    0.15025   -0.01991
 62 Mo    0.00000   -0.01111   -0.02118
 63 O     0.00692    0.00203    0.00844
 64 O    -0.00692    0.00203    0.00844
 65 O    -0.00000    0.08972   -0.09346
 66 O     0.00000   -0.00334   -0.00371
 67 Mo    0.00000   -0.03687    0.35032
 68 Mo   -0.00000    0.11180    0.37211
 69 O    -0.06355   -0.05463    0.13515
 70 O     0.06355   -0.05463    0.13515
 71 O     0.00000   -0.04723   -0.27065
 72 O     0.00000   -0.14787   -0.08209
 73 N     0.00000   -0.04884   -0.01314
 74 O     0.00000   -0.06085    0.03341
 75 N    -0.00000    0.00592   -0.00781

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.959398   26.466350    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.120649   25.246581    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.682012   25.015539    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.331886   24.712113    ( 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  22:12:11  -3.68   +inf  -638.861492    2      1      
iter:   2  22:14:29  -4.50  -3.79  -638.868391    2      1      
iter:   3  22:16:46  -4.88  -3.37  -638.860984    2      1      
iter:   4  22:19:04  -5.01  -3.52  -638.863735    3      1      
iter:   5  22:21:21  -5.00  -3.67  -638.862144    3      1      
iter:   6  22:23:39  -5.70  -4.45  -638.862017    2      1      
iter:   7  22:25:57  -5.42  -4.61  -638.862143    2      1      
iter:   8  22:28:15  -5.69  -4.57  -638.861781    2      1      
iter:   9  22:30:33  -5.93  -4.43  -638.862160    2      1      
iter:  10  22:32:51  -6.48  -4.58  -638.862342    2      1      
iter:  11  22:35:09  -6.65  -4.34  -638.861988    2      1      
iter:  12  22:37:27  -6.82  -4.83  -638.862029    2      1      
iter:  13  22:39:45  -7.17  -5.09  -638.862082    2      1      
iter:  14  22:42:00  -7.31  -5.08  -638.861998    2      1      
iter:  15  22:44:11  -7.73  -5.15  -638.862077    2      1      

Converged after 15 iterations.

Dipole moment: (-59.249556, -44.951829, -1.013697) |e|*Ang

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

Kinetic:       +210.280994
Potential:     -418.410101
External:        +0.000000
XC:            -443.567407
Entropy (-ST):   -1.277556
Local:          +13.473214
--------------------------
Free energy:   -639.500855
Extrapolated:  -638.862077

Fermi level: -5.83294

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.70321    0.04769
  0   322     -5.69384    0.04428
  0   323     -5.64004    0.02819
  0   324     -5.63990    0.02816

  1   321     -5.94780    0.33745
  1   322     -5.92755    0.32015
  1   323     -5.89252    0.28653
  1   324     -5.87079    0.26378



Forces in eV/Ang:
  0 O    -0.00000    0.00861    0.80353
  1 Mo    0.00000   -0.02407   -3.08731
  2 Mo    0.00000   -0.00332    2.34410
  3 O     2.46477    0.00044   -0.42222
  4 O    -2.46477    0.00044   -0.42222
  5 O     0.00000   -0.01316    2.33790
  6 O    -0.00000    0.00271   -3.02416
  7 Mo    0.00000   -0.16982   -0.17533
  8 Mo   -0.00000    0.05929   -0.18781
  9 O     2.62532    0.02084   -0.24589
 10 O    -2.62532    0.02084   -0.24589
 11 O     0.00000   -0.02806    2.22110
 12 O    -0.00000    0.01702    0.03091
 13 Mo    0.00000   -0.09753    0.00112
 14 Mo   -0.00000    0.02718   -0.00098
 15 O    -0.00273   -0.00479    0.00762
 16 O     0.00273   -0.00479    0.00762
 17 O     0.00000   -0.11218    0.04078
 18 O    -0.00000    0.00258   -0.02253
 19 Mo    0.00000   -0.02298    0.32856
 20 Mo   -0.00000    0.13238   -0.11041
 21 O    -0.12261    0.13577    0.11028
 22 O     0.12261    0.13577    0.11028
 23 O     0.00000   -0.00274   -0.33976
 24 O     0.00000   -0.00203    0.80100
 25 Mo    0.00000   -0.01514   -3.12650
 26 Mo    0.00000   -0.00168    2.35675
 27 O     2.46899   -0.00005   -0.42355
 28 O    -2.46899   -0.00005   -0.42355
 29 O    -0.00000    0.00773    2.32144
 30 O     0.00000   -0.01908   -3.00879
 31 Mo   -0.00000    0.26250   -0.09256
 32 Mo    0.00000   -0.01471    0.00218
 33 O     2.61210   -0.02689   -0.26641
 34 O    -2.61210   -0.02689   -0.26641
 35 O    -0.00000    0.03492    2.21621
 36 O     0.00000   -0.01502    0.05191
 37 Mo    0.00000   -0.02870    0.01759
 38 Mo    0.00000   -0.01076    0.03055
 39 O     0.00932   -0.01089    0.00869
 40 O    -0.00932   -0.01089    0.00869
 41 O     0.00000   -0.08194    0.57774
 42 O    -0.00000    0.00995   -0.08029
 43 Mo    0.00000   -0.02439    0.19859
 44 Mo    0.00000    0.02240   -1.11204
 45 O     0.13122   -0.05555   -0.18624
 46 O    -0.13122   -0.05555   -0.18624
 47 O    -0.00000    0.08298   -0.13450
 48 O     0.00000   -0.00342    0.78915
 49 Mo   -0.00000    0.02471   -3.11200
 50 Mo   -0.00000    0.00462    2.33721
 51 O     2.46460   -0.00009   -0.42506
 52 O    -2.46460   -0.00009   -0.42506
 53 O    -0.00000    0.02208    2.33522
 54 O    -0.00000    0.00670   -3.00172
 55 Mo    0.00000   -0.03267    0.12627
 56 Mo    0.00000   -0.02329   -0.05999
 57 O     2.60136    0.02830   -0.27402
 58 O    -2.60136    0.02830   -0.27402
 59 O     0.00000   -0.06402    2.45631
 60 O     0.00000   -0.01787    0.03603
 61 Mo   -0.00000    0.15072   -0.01976
 62 Mo    0.00000   -0.01121   -0.02123
 63 O     0.00688    0.00202    0.00819
 64 O    -0.00688    0.00202    0.00819
 65 O    -0.00000    0.09009   -0.09357
 66 O     0.00000   -0.00314   -0.00345
 67 Mo    0.00000   -0.03456    0.35084
 68 Mo   -0.00000    0.10802    0.37338
 69 O    -0.06133   -0.05456    0.13469
 70 O     0.06133   -0.05456    0.13469
 71 O     0.00000   -0.04761   -0.27026
 72 O     0.00000   -0.15830   -0.04869
 73 N     0.00000   -0.02873   -0.04101
 74 O     0.00000   -0.03119    0.04389
 75 N    -0.00000    0.02295    0.01410

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.977874   26.463862    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.146767   25.243880    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.707367   25.017122    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.363756   24.716383    ( 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  22:49:33  -2.28   +inf  -638.863966    3      1      
iter:   2  22:51:50  -3.11  -3.18  -638.970287    3      1      
iter:   3  22:54:08  -3.54  -2.62  -638.865383    3      1      
iter:   4  22:56:24  -3.54  -2.99  -638.857765    3      1      
iter:   5  22:58:42  -3.82  -3.60  -638.857525    3      1      
iter:   6  23:00:59  -4.07  -3.38  -638.855405    3      1      
iter:   7  23:03:17  -4.06  -3.82  -638.856692    3      1      
iter:   8  23:05:35  -4.47  -3.83  -638.854813    3      1      
iter:   9  23:07:52  -4.71  -3.70  -638.855805    2      1      
iter:  10  23:10:09  -5.26  -4.10  -638.855816    2      1      
iter:  11  23:12:27  -5.32  -4.22  -638.855566    2      1      
iter:  12  23:14:45  -5.61  -4.08  -638.856422    3      1      
iter:  13  23:17:03  -5.96  -4.09  -638.856061    3      1      
iter:  14  23:19:20  -6.24  -4.56  -638.855650    2      1      
iter:  15  23:21:37  -6.43  -4.36  -638.856029    2      1      
iter:  16  23:23:55  -6.81  -4.72  -638.856002    2      1      
iter:  17  23:26:12  -6.79  -4.84  -638.855864    2      1      
iter:  18  23:28:29  -6.80  -4.80  -638.856223    2      1      
iter:  19  23:30:46  -6.89  -4.46  -638.855937    2      1      
iter:  20  23:32:57  -7.25  -5.04  -638.855916    2      1      
iter:  21  23:35:07  -7.47  -5.04  -638.855951    2      1      

Converged after 21 iterations.

Dipole moment: (-59.249335, -44.962202, -1.003674) |e|*Ang

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

Kinetic:       +210.723064
Potential:     -418.765992
External:        +0.000000
XC:            -443.646439
Entropy (-ST):   -1.277102
Local:          +13.471967
--------------------------
Free energy:   -639.494503
Extrapolated:  -638.855951

Fermi level: -5.82306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.69346    0.04774
  0   322     -5.68398    0.04429
  0   323     -5.63017    0.02820
  0   324     -5.62923    0.02796

  1   321     -5.93812    0.33761
  1   322     -5.91780    0.32026
  1   323     -5.88260    0.28649
  1   324     -5.85932    0.26208



Forces in eV/Ang:
  0 O    -0.00000    0.00860    0.80339
  1 Mo    0.00000   -0.02422   -3.08648
  2 Mo    0.00000   -0.00330    2.34474
  3 O     2.46506    0.00043   -0.42204
  4 O    -2.46506    0.00043   -0.42204
  5 O     0.00000   -0.01323    2.33780
  6 O    -0.00000    0.00271   -3.02385
  7 Mo    0.00000   -0.16980   -0.17516
  8 Mo   -0.00000    0.05942   -0.18675
  9 O     2.62530    0.02075   -0.24562
 10 O    -2.62530    0.02075   -0.24562
 11 O     0.00000   -0.02799    2.22154
 12 O    -0.00000    0.01688    0.02977
 13 Mo    0.00000   -0.10077    0.00058
 14 Mo   -0.00000    0.02668   -0.00117
 15 O    -0.00253   -0.00461    0.00783
 16 O     0.00253   -0.00461    0.00783
 17 O     0.00000   -0.11449    0.04968
 18 O    -0.00000    0.00346   -0.02304
 19 Mo    0.00000   -0.02522    0.32505
 20 Mo   -0.00000    0.17389   -0.10855
 21 O    -0.12243    0.13407    0.11012
 22 O     0.12243    0.13407    0.11012
 23 O     0.00000   -0.00399   -0.33734
 24 O     0.00000   -0.00207    0.80072
 25 Mo    0.00000   -0.01489   -3.12574
 26 Mo    0.00000   -0.00168    2.35740
 27 O     2.46931   -0.00005   -0.42338
 28 O    -2.46931   -0.00005   -0.42338
 29 O    -0.00000    0.00771    2.32164
 30 O     0.00000   -0.01901   -3.00853
 31 Mo   -0.00000    0.26240   -0.09234
 32 Mo    0.00000   -0.01482    0.00190
 33 O     2.61222   -0.02686   -0.26610
 34 O    -2.61222   -0.02686   -0.26610
 35 O    -0.00000    0.03493    2.21609
 36 O     0.00000   -0.01568    0.05253
 37 Mo    0.00000   -0.02430    0.02049
 38 Mo    0.00000   -0.01067    0.03152
 39 O     0.00941   -0.01097    0.00870
 40 O    -0.00941   -0.01097    0.00870
 41 O     0.00000   -0.09137    0.56865
 42 O    -0.00000    0.00956   -0.07975
 43 Mo    0.00000   -0.02242    0.19308
 44 Mo   -0.00000    0.15860   -1.30447
 45 O     0.11818   -0.05760   -0.17142
 46 O    -0.11818   -0.05760   -0.17142
 47 O    -0.00000    0.08119   -0.13220
 48 O     0.00000   -0.00339    0.78897
 49 Mo   -0.00000    0.02460   -3.11112
 50 Mo   -0.00000    0.00461    2.33785
 51 O     2.46489   -0.00009   -0.42490
 52 O    -2.46489   -0.00009   -0.42490
 53 O    -0.00000    0.02217    2.33530
 54 O    -0.00000    0.00668   -3.00142
 55 Mo    0.00000   -0.03262    0.12650
 56 Mo    0.00000   -0.02321   -0.06033
 57 O     2.60138    0.02828   -0.27373
 58 O    -2.60138    0.02828   -0.27373
 59 O     0.00000   -0.06401    2.45617
 60 O     0.00000   -0.01781    0.03700
 61 Mo   -0.00000    0.15274   -0.01838
 62 Mo    0.00000   -0.01161   -0.02081
 63 O     0.00669    0.00228    0.00792
 64 O    -0.00669    0.00228    0.00792
 65 O    -0.00000    0.09163   -0.09368
 66 O     0.00000   -0.00268   -0.00298
 67 Mo    0.00000   -0.02280    0.35151
 68 Mo   -0.00000    0.08913    0.37245
 69 O    -0.04939   -0.05387    0.12831
 70 O     0.04939   -0.05387    0.12831
 71 O     0.00000   -0.05050   -0.27268
 72 O     0.00000   -0.10946   -0.12661
 73 N     0.00000   -0.08361    0.20791
 74 O    -0.00000    0.06961    0.10054
 75 N     0.00000   -0.16786    0.03588

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.967068   26.467303    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.131791   25.248286    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.692915   25.017148    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.345181   24.715313    ( 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  23:40:30  -2.74   +inf  -638.864272    3      1      
iter:   2  23:42:47  -3.60  -3.65  -638.861785    3      1      
iter:   3  23:45:04  -3.97  -3.40  -638.899981    3      1      
iter:   4  23:47:21  -4.04  -2.87  -638.860903    3      1      
iter:   5  23:49:38  -4.13  -3.40  -638.860990    3      1      
iter:   6  23:51:55  -4.83  -3.83  -638.860244    3      1      
iter:   7  23:54:12  -4.67  -4.00  -638.860941    2      1      
iter:   8  23:56:30  -4.85  -4.21  -638.860410    2      1      
iter:   9  23:58:47  -5.26  -4.19  -638.860990    2      1      
iter:  10  00:01:04  -5.87  -4.24  -638.860450    2      1      
iter:  11  00:03:21  -5.88  -4.16  -638.860921    3      1      
iter:  12  00:05:39  -5.84  -4.07  -638.860595    3      1      
iter:  13  00:07:56  -6.54  -4.51  -638.860502    2      1      
iter:  14  00:10:13  -6.57  -4.54  -638.860668    2      1      
iter:  15  00:12:30  -7.14  -5.01  -638.860650    2      1      
iter:  16  00:14:47  -7.31  -4.99  -638.860685    2      1      
iter:  17  00:17:04  -7.43  -5.14  -638.860746    2      1      

Converged after 17 iterations.

Dipole moment: (-59.249468, -44.957066, -1.009296) |e|*Ang

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

Kinetic:       +210.395027
Potential:     -418.504001
External:        +0.000000
XC:            -443.586249
Entropy (-ST):   -1.277340
Local:          +13.473148
--------------------------
Free energy:   -639.499417
Extrapolated:  -638.860746

Fermi level: -5.82857

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.69878    0.04767
  0   322     -5.68949    0.04429
  0   323     -5.63569    0.02820
  0   324     -5.63535    0.02811

  1   321     -5.94352    0.33752
  1   322     -5.92308    0.32005
  1   323     -5.88817    0.28655
  1   324     -5.86596    0.26329



Forces in eV/Ang:
  0 O    -0.00000    0.00861    0.80383
  1 Mo    0.00000   -0.02412   -3.08631
  2 Mo    0.00000   -0.00330    2.34501
  3 O     2.46480    0.00044   -0.42190
  4 O    -2.46480    0.00044   -0.42190
  5 O     0.00000   -0.01316    2.33784
  6 O    -0.00000    0.00272   -3.02358
  7 Mo    0.00000   -0.16984   -0.17548
  8 Mo   -0.00000    0.05933   -0.18770
  9 O     2.62500    0.02080   -0.24593
 10 O    -2.62500    0.02080   -0.24593
 11 O     0.00000   -0.02803    2.22093
 12 O    -0.00000    0.01695    0.03033
 13 Mo    0.00000   -0.09878    0.00016
 14 Mo   -0.00000    0.02694   -0.00194
 15 O    -0.00270   -0.00468    0.00716
 16 O     0.00270   -0.00468    0.00716
 17 O     0.00000   -0.11326    0.04493
 18 O    -0.00000    0.00287   -0.02323
 19 Mo    0.00000   -0.02451    0.32593
 20 Mo   -0.00000    0.14868   -0.11289
 21 O    -0.12226    0.13528    0.10982
 22 O     0.12226    0.13528    0.10982
 23 O     0.00000   -0.00380   -0.33933
 24 O     0.00000   -0.00205    0.80125
 25 Mo    0.00000   -0.01503   -3.12551
 26 Mo    0.00000   -0.00169    2.35767
 27 O     2.46903   -0.00005   -0.42323
 28 O    -2.46903   -0.00005   -0.42323
 29 O    -0.00000    0.00772    2.32153
 30 O     0.00000   -0.01905   -3.00823
 31 Mo   -0.00000    0.26249   -0.09270
 32 Mo    0.00000   -0.01477    0.00177
 33 O     2.61184   -0.02687   -0.26642
 34 O    -2.61184   -0.02687   -0.26642
 35 O    -0.00000    0.03492    2.21567
 36 O     0.00000   -0.01541    0.05204
 37 Mo    0.00000   -0.02730    0.01777
 38 Mo    0.00000   -0.01065    0.03019
 39 O     0.00935   -0.01096    0.00823
 40 O    -0.00935   -0.01096    0.00823
 41 O     0.00000   -0.08508    0.57585
 42 O    -0.00000    0.00995   -0.08021
 43 Mo    0.00000   -0.02283    0.19471
 44 Mo   -0.00000    0.06543   -1.15336
 45 O     0.12581   -0.05734   -0.17944
 46 O    -0.12581   -0.05734   -0.17944
 47 O    -0.00000    0.08267   -0.13475
 48 O     0.00000   -0.00341    0.78943
 49 Mo   -0.00000    0.02465   -3.11095
 50 Mo   -0.00000    0.00463    2.33813
 51 O     2.46464   -0.00009   -0.42475
 52 O    -2.46464   -0.00009   -0.42475
 53 O    -0.00000    0.02209    2.33524
 54 O    -0.00000    0.00670   -3.00114
 55 Mo    0.00000   -0.03266    0.12615
 56 Mo    0.00000   -0.02326   -0.06047
 57 O     2.60104    0.02830   -0.27406
 58 O    -2.60104    0.02830   -0.27406
 59 O     0.00000   -0.06401    2.45584
 60 O     0.00000   -0.01774    0.03617
 61 Mo   -0.00000    0.15204   -0.01978
 62 Mo    0.00000   -0.01139   -0.02173
 63 O     0.00677    0.00208    0.00769
 64 O    -0.00677    0.00208    0.00769
 65 O    -0.00000    0.09058   -0.09450
 66 O     0.00000   -0.00298   -0.00329
 67 Mo    0.00000   -0.03037    0.34987
 68 Mo   -0.00000    0.09930    0.37374
 69 O    -0.05793   -0.05511    0.13214
 70 O     0.05793   -0.05511    0.13214
 71 O     0.00000   -0.04854   -0.27169
 72 O     0.00000   -0.11126   -0.04795
 73 N     0.00000   -0.04944    0.05918
 74 O     0.00000   -0.01758    0.04593
 75 N     0.00000   -0.06085    0.08633

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.966342   26.469622    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.130854   25.251638    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.691992   25.017990    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.343484   24.717702    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:24:31  -4.16   +inf  -638.864509    3      1      
iter:   2  00:26:48  -3.66  -3.09  -639.160360    3      1      
iter:   3  00:29:04  -3.97  -2.40  -638.861892    3      1      
iter:   4  00:31:21  -4.61  -3.92  -638.861047    3      1      
iter:   5  00:33:38  -5.01  -4.27  -638.860589    2      1      
iter:   6  00:35:55  -5.32  -4.14  -638.860947    3      1      
iter:   7  00:38:12  -5.64  -4.61  -638.860793    2      1      
iter:   8  00:40:30  -5.93  -4.63  -638.860978    2      1      
iter:   9  00:42:48  -6.20  -4.85  -638.860867    2      1      
iter:  10  00:45:04  -6.67  -4.72  -638.861085    2      1      
iter:  11  00:47:21  -6.82  -4.66  -638.860982    2      1      
iter:  12  00:49:39  -7.05  -4.94  -638.860932    2      1      
iter:  13  00:51:55  -7.21  -5.06  -638.860971    2      1      
iter:  14  00:54:13  -7.46  -5.12  -638.860926    2      1      

Converged after 14 iterations.

Dipole moment: (-59.249505, -44.956842, -1.011091) |e|*Ang

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

Kinetic:       +210.294132
Potential:     -418.421052
External:        +0.000000
XC:            -443.572100
Entropy (-ST):   -1.277602
Local:          +13.476896
--------------------------
Free energy:   -639.499727
Extrapolated:  -638.860926

Fermi level: -5.83022

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.70071    0.04778
  0   322     -5.69122    0.04432
  0   323     -5.63728    0.02818
  0   324     -5.63663    0.02802

  1   321     -5.94514    0.33750
  1   322     -5.92495    0.32026
  1   323     -5.88968    0.28641
  1   324     -5.86761    0.26330



Forces in eV/Ang:
  0 O    -0.00000    0.00861    0.80343
  1 Mo    0.00000   -0.02412   -3.08665
  2 Mo    0.00000   -0.00330    2.34516
  3 O     2.46535    0.00044   -0.42191
  4 O    -2.46535    0.00044   -0.42191
  5 O     0.00000   -0.01319    2.33823
  6 O    -0.00000    0.00270   -3.02351
  7 Mo    0.00000   -0.16980   -0.17520
  8 Mo   -0.00000    0.05935   -0.18751
  9 O     2.62540    0.02080   -0.24583
 10 O    -2.62540    0.02080   -0.24583
 11 O     0.00000   -0.02805    2.22152
 12 O    -0.00000    0.01702    0.03090
 13 Mo    0.00000   -0.09884    0.00092
 14 Mo   -0.00000    0.02701   -0.00132
 15 O    -0.00278   -0.00469    0.00743
 16 O     0.00278   -0.00469    0.00743
 17 O     0.00000   -0.11267    0.04502
 18 O    -0.00000    0.00306   -0.02302
 19 Mo    0.00000   -0.02408    0.32864
 20 Mo   -0.00000    0.14762   -0.11074
 21 O    -0.12315    0.13533    0.11046
 22 O     0.12315    0.13533    0.11046
 23 O     0.00000   -0.00373   -0.33924
 24 O     0.00000   -0.00205    0.80085
 25 Mo    0.00000   -0.01504   -3.12584
 26 Mo    0.00000   -0.00168    2.35782
 27 O     2.46957   -0.00005   -0.42324
 28 O    -2.46957   -0.00005   -0.42324
 29 O    -0.00000    0.00773    2.32189
 30 O     0.00000   -0.01907   -3.00817
 31 Mo   -0.00000    0.26246   -0.09239
 32 Mo    0.00000   -0.01479    0.00210
 33 O     2.61221   -0.02687   -0.26634
 34 O    -2.61221   -0.02687   -0.26634
 35 O    -0.00000    0.03489    2.21629
 36 O     0.00000   -0.01539    0.05242
 37 Mo    0.00000   -0.02727    0.01809
 38 Mo    0.00000   -0.01071    0.03112
 39 O     0.00932   -0.01098    0.00847
 40 O    -0.00932   -0.01098    0.00847
 41 O     0.00000   -0.08471    0.57800
 42 O    -0.00000    0.00997   -0.08076
 43 Mo    0.00000   -0.02254    0.19724
 44 Mo   -0.00000    0.04112   -1.08724
 45 O     0.12340   -0.05520   -0.17666
 46 O    -0.12340   -0.05520   -0.17666
 47 O    -0.00000    0.08315   -0.13439
 48 O     0.00000   -0.00342    0.78902
 49 Mo   -0.00000    0.02468   -3.11129
 50 Mo   -0.00000    0.00463    2.33828
 51 O     2.46519   -0.00010   -0.42476
 52 O    -2.46519   -0.00010   -0.42476
 53 O    -0.00000    0.02210    2.33561
 54 O    -0.00000    0.00674   -3.00106
 55 Mo    0.00000   -0.03268    0.12638
 56 Mo    0.00000   -0.02327   -0.06026
 57 O     2.60141    0.02831   -0.27395
 58 O    -2.60141    0.02831   -0.27395
 59 O     0.00000   -0.06397    2.45658
 60 O     0.00000   -0.01776    0.03673
 61 Mo   -0.00000    0.15204   -0.01919
 62 Mo    0.00000   -0.01129   -0.02096
 63 O     0.00675    0.00210    0.00784
 64 O    -0.00675    0.00210    0.00784
 65 O    -0.00000    0.09039   -0.09401
 66 O     0.00000   -0.00298   -0.00352
 67 Mo    0.00000   -0.03130    0.35275
 68 Mo   -0.00000    0.10007    0.37545
 69 O    -0.05926   -0.05606    0.13268
 70 O     0.05926   -0.05606    0.13268
 71 O     0.00000   -0.04882   -0.27145
 72 O     0.00000   -0.14511    0.01214
 73 N     0.00000   -0.03727   -0.02972
 74 O    -0.00000    0.00278    0.04040
 75 N     0.00000   -0.03075    0.00606

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.970160   26.475228    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.136944   25.258796    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.699043   25.020645    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.348878   24.723208    ( 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  01:03:54  -3.26   +inf  -638.909406    3      1      
iter:   2  01:06:12  -3.09  -2.83  -639.732569    3      1      
iter:   3  01:08:28  -3.46  -2.11  -638.873735    3      1      
iter:   4  01:10:45  -3.95  -3.06  -638.862146    3      1      
iter:   5  01:13:02  -4.58  -3.67  -638.859762    3      1      
iter:   6  01:15:19  -4.55  -3.93  -638.859997    3      1      
iter:   7  01:17:36  -4.91  -4.03  -638.859378    2      1      
iter:   8  01:19:54  -5.10  -4.25  -638.859376    2      1      
iter:   9  01:22:12  -5.31  -4.32  -638.859711    2      1      
iter:  10  01:24:29  -5.60  -4.31  -638.859359    2      1      
iter:  11  01:26:46  -5.84  -4.36  -638.859844    2      1      
iter:  12  01:29:04  -6.28  -4.34  -638.858850    2      1      
iter:  13  01:31:22  -6.25  -4.00  -638.859422    2      1      
iter:  14  01:33:39  -6.56  -4.81  -638.859416    2      1      
iter:  15  01:35:56  -6.75  -4.80  -638.859448    2      1      
iter:  16  01:38:14  -7.18  -4.94  -638.859493    2      1      
iter:  17  01:40:30  -7.30  -4.99  -638.859453    2      1      
iter:  18  01:42:41  -7.31  -5.02  -638.859636    2      1      
iter:  19  01:44:52  -7.72  -4.76  -638.859428    2      1      

Converged after 19 iterations.

Dipole moment: (-59.249506, -44.960148, -1.012295) |e|*Ang

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

Kinetic:       +210.068076
Potential:     -418.242658
External:        +0.000000
XC:            -443.521120
Entropy (-ST):   -1.277742
Local:          +13.475146
--------------------------
Free energy:   -639.498299
Extrapolated:  -638.859428

Fermi level: -5.83119

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.70177    0.04781
  0   322     -5.69227    0.04434
  0   323     -5.63822    0.02817
  0   324     -5.63738    0.02797

  1   321     -5.94615    0.33753
  1   322     -5.92597    0.32030
  1   323     -5.89061    0.28637
  1   324     -5.86854    0.26324



Forces in eV/Ang:
  0 O    -0.00000    0.00859    0.80338
  1 Mo    0.00000   -0.02414   -3.08640
  2 Mo    0.00000   -0.00330    2.34525
  3 O     2.46558    0.00045   -0.42189
  4 O    -2.46558    0.00045   -0.42189
  5 O     0.00000   -0.01320    2.33860
  6 O    -0.00000    0.00273   -3.02330
  7 Mo    0.00000   -0.16976   -0.17479
  8 Mo   -0.00000    0.05937   -0.18709
  9 O     2.62540    0.02080   -0.24550
 10 O    -2.62540    0.02080   -0.24550
 11 O     0.00000   -0.02804    2.22139
 12 O    -0.00000    0.01724    0.03088
 13 Mo    0.00000   -0.09979    0.00138
 14 Mo   -0.00000    0.02692   -0.00063
 15 O    -0.00282   -0.00467    0.00795
 16 O     0.00282   -0.00467    0.00795
 17 O     0.00000   -0.11262    0.04861
 18 O    -0.00000    0.00326   -0.02272
 19 Mo    0.00000   -0.02453    0.32796
 20 Mo   -0.00000    0.15363   -0.11589
 21 O    -0.12370    0.13544    0.11027
 22 O     0.12370    0.13544    0.11027
 23 O     0.00000   -0.00439   -0.33997
 24 O     0.00000   -0.00206    0.80077
 25 Mo    0.00000   -0.01501   -3.12560
 26 Mo    0.00000   -0.00168    2.35793
 27 O     2.46981   -0.00006   -0.42322
 28 O    -2.46981   -0.00006   -0.42322
 29 O    -0.00000    0.00770    2.32218
 30 O     0.00000   -0.01906   -3.00798
 31 Mo   -0.00000    0.26242   -0.09183
 32 Mo    0.00000   -0.01484    0.00223
 33 O     2.61222   -0.02687   -0.26600
 34 O    -2.61222   -0.02687   -0.26600
 35 O    -0.00000    0.03490    2.21609
 36 O     0.00000   -0.01563    0.05254
 37 Mo    0.00000   -0.02650    0.01825
 38 Mo    0.00000   -0.01057    0.03193
 39 O     0.00924   -0.01101    0.00894
 40 O    -0.00924   -0.01101    0.00894
 41 O     0.00000   -0.08589    0.57960
 42 O    -0.00000    0.00963   -0.08080
 43 Mo    0.00000   -0.02136    0.19619
 44 Mo   -0.00000    0.03571   -1.00541
 45 O     0.11693   -0.05382   -0.17020
 46 O    -0.11693   -0.05382   -0.17020
 47 O    -0.00000    0.08341   -0.13643
 48 O     0.00000   -0.00340    0.78895
 49 Mo   -0.00000    0.02469   -3.11104
 50 Mo   -0.00000    0.00463    2.33835
 51 O     2.46543   -0.00011   -0.42474
 52 O    -2.46543   -0.00011   -0.42474
 53 O    -0.00000    0.02213    2.33597
 54 O    -0.00000    0.00672   -3.00082
 55 Mo    0.00000   -0.03270    0.12690
 56 Mo    0.00000   -0.02323   -0.06011
 57 O     2.60141    0.02831   -0.27362
 58 O    -2.60141    0.02831   -0.27362
 59 O     0.00000   -0.06401    2.45625
 60 O     0.00000   -0.01786    0.03711
 61 Mo   -0.00000    0.15300   -0.01879
 62 Mo    0.00000   -0.01136   -0.02050
 63 O     0.00674    0.00213    0.00816
 64 O    -0.00674    0.00213    0.00816
 65 O    -0.00000    0.09077   -0.09434
 66 O     0.00000   -0.00251   -0.00332
 67 Mo    0.00000   -0.03020    0.35357
 68 Mo   -0.00000    0.09503    0.37691
 69 O    -0.05949   -0.05826    0.12977
 70 O     0.05949   -0.05826    0.12977
 71 O     0.00000   -0.04929   -0.27352
 72 O     0.00000   -0.10534    0.08961
 73 N     0.00000   -0.12240   -0.11051
 74 O    -0.00000    0.00675    0.00614
 75 N     0.00000   -0.04174   -0.10215

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.970781   26.479616    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.136283   25.261509    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.700085   25.021145    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.348257   24.723852    ( 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  01:50:13  -3.90   +inf  -638.918862    3      1      
iter:   2  01:52:31  -3.06  -2.79  -639.970700    3      1      
iter:   3  01:54:47  -3.39  -2.06  -638.870921    3      1      
iter:   4  01:57:04  -3.86  -3.12  -638.862154    3      1      
iter:   5  01:59:21  -4.50  -3.70  -638.859693    3      1      
iter:   6  02:01:39  -4.68  -4.08  -638.859770    3      1      
iter:   7  02:03:56  -5.10  -4.25  -638.859294    2      1      
iter:   8  02:06:14  -5.41  -4.30  -638.859318    2      1      
iter:   9  02:08:31  -5.63  -4.43  -638.859422    2      1      
iter:  10  02:10:48  -5.83  -4.69  -638.859510    2      1      
iter:  11  02:13:05  -6.15  -4.55  -638.859490    2      1      
iter:  12  02:15:22  -6.37  -4.67  -638.859050    2      1      
iter:  13  02:17:36  -6.55  -4.39  -638.859437    2      1      
iter:  14  02:19:46  -6.96  -5.00  -638.859374    2      1      
iter:  15  02:21:57  -7.16  -5.08  -638.859390    2      1      
iter:  16  02:24:07  -7.44  -5.19  -638.859397    2      1      

Converged after 16 iterations.

Dipole moment: (-59.249524, -44.959906, -1.015678) |e|*Ang

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

Kinetic:       +209.725482
Potential:     -417.982394
External:        +0.000000
XC:            -443.436470
Entropy (-ST):   -1.277647
Local:          +13.472808
--------------------------
Free energy:   -639.498220
Extrapolated:  -638.859397

Fermi level: -5.83457

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.70501    0.04776
  0   322     -5.69562    0.04433
  0   323     -5.64158    0.02817
  0   324     -5.64091    0.02800

  1   321     -5.94957    0.33756
  1   322     -5.92930    0.32025
  1   323     -5.89411    0.28649
  1   324     -5.87199    0.26332



Forces in eV/Ang:
  0 O    -0.00000    0.00860    0.80378
  1 Mo    0.00000   -0.02415   -3.08671
  2 Mo    0.00000   -0.00329    2.34503
  3 O     2.46515    0.00043   -0.42192
  4 O    -2.46515    0.00043   -0.42192
  5 O     0.00000   -0.01319    2.33838
  6 O    -0.00000    0.00274   -3.02410
  7 Mo    0.00000   -0.16979   -0.17524
  8 Mo   -0.00000    0.05937   -0.18737
  9 O     2.62539    0.02078   -0.24583
 10 O    -2.62539    0.02078   -0.24583
 11 O     0.00000   -0.02803    2.22114
 12 O    -0.00000    0.01737    0.03085
 13 Mo    0.00000   -0.09965    0.00124
 14 Mo   -0.00000    0.02686   -0.00081
 15 O    -0.00274   -0.00465    0.00785
 16 O     0.00274   -0.00465    0.00785
 17 O     0.00000   -0.11313    0.05025
 18 O    -0.00000    0.00327   -0.02320
 19 Mo    0.00000   -0.02458    0.32926
 20 Mo   -0.00000    0.15207   -0.12171
 21 O    -0.12366    0.13551    0.11026
 22 O     0.12366    0.13551    0.11026
 23 O     0.00000   -0.00432   -0.34075
 24 O     0.00000   -0.00207    0.80117
 25 Mo    0.00000   -0.01498   -3.12591
 26 Mo    0.00000   -0.00167    2.35771
 27 O     2.46938   -0.00005   -0.42326
 28 O    -2.46938   -0.00005   -0.42326
 29 O    -0.00000    0.00769    2.32196
 30 O     0.00000   -0.01904   -3.00879
 31 Mo   -0.00000    0.26246   -0.09231
 32 Mo    0.00000   -0.01482    0.00189
 33 O     2.61224   -0.02686   -0.26633
 34 O    -2.61224   -0.02686   -0.26633
 35 O    -0.00000    0.03487    2.21581
 36 O     0.00000   -0.01577    0.05254
 37 Mo    0.00000   -0.02641    0.01749
 38 Mo    0.00000   -0.01048    0.03166
 39 O     0.00941   -0.01104    0.00893
 40 O    -0.00941   -0.01104    0.00893
 41 O     0.00000   -0.08558    0.57903
 42 O    -0.00000    0.00986   -0.08079
 43 Mo    0.00000   -0.02080    0.19823
 44 Mo    0.00000    0.03053   -0.97772
 45 O     0.11584   -0.05391   -0.16981
 46 O    -0.11584   -0.05391   -0.16981
 47 O    -0.00000    0.08414   -0.13706
 48 O     0.00000   -0.00341    0.78936
 49 Mo   -0.00000    0.02467   -3.11136
 50 Mo   -0.00000    0.00462    2.33811
 51 O     2.46499   -0.00011   -0.42477
 52 O    -2.46499   -0.00011   -0.42477
 53 O    -0.00000    0.02213    2.33578
 54 O    -0.00000    0.00668   -3.00164
 55 Mo    0.00000   -0.03270    0.12646
 56 Mo    0.00000   -0.02323   -0.06041
 57 O     2.60141    0.02832   -0.27396
 58 O    -2.60141    0.02832   -0.27396
 59 O     0.00000   -0.06398    2.45602
 60 O     0.00000   -0.01790    0.03692
 61 Mo   -0.00000    0.15318   -0.01933
 62 Mo    0.00000   -0.01140   -0.02083
 63 O     0.00691    0.00213    0.00824
 64 O    -0.00691    0.00213    0.00824
 65 O    -0.00000    0.09053   -0.09457
 66 O     0.00000   -0.00266   -0.00349
 67 Mo    0.00000   -0.03111    0.35650
 68 Mo   -0.00000    0.09499    0.37816
 69 O    -0.06040   -0.05837    0.12924
 70 O     0.06040   -0.05837    0.12924
 71 O     0.00000   -0.04988   -0.27410
 72 O     0.00000   -0.06858   -0.00918
 73 N     0.00000   -0.10767   -0.04457
 74 O     0.00000   -0.03463   -0.01827
 75 N     0.00000   -0.02830   -0.06545

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.973239   26.487572    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.133178   25.267582    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.701007   25.020608    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.345994   24.723888    ( 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  02:30:02  -3.36   +inf  -638.931350    4      1      
iter:   2  02:32:20  -2.97  -2.75  -640.078330    3      1      
iter:   3  02:34:36  -3.35  -2.04  -638.886638    4      1      
iter:   4  02:36:53  -3.79  -2.90  -638.862776    3      1      
iter:   5  02:39:10  -4.35  -3.61  -638.859107    3      1      
iter:   6  02:41:27  -4.41  -3.82  -638.859358    3      1      
iter:   7  02:43:44  -4.80  -4.05  -638.858580    3      1      
iter:   8  02:46:02  -5.09  -4.08  -638.858757    2      1      
iter:   9  02:48:20  -5.30  -4.31  -638.858689    2      1      
iter:  10  02:50:36  -5.54  -4.30  -638.858763    2      1      
iter:  11  02:52:53  -5.88  -4.40  -638.859205    2      1      
iter:  12  02:55:10  -6.17  -4.28  -638.858520    2      1      
iter:  13  02:57:27  -6.28  -4.40  -638.858968    2      1      
iter:  14  02:59:43  -6.61  -4.60  -638.858704    2      1      
iter:  15  03:02:01  -6.81  -4.72  -638.858772    2      1      
iter:  16  03:04:17  -7.04  -4.98  -638.858741    2      1      
iter:  17  03:06:28  -7.29  -4.91  -638.858765    2      1      
iter:  18  03:08:38  -7.59  -5.03  -638.858841    2      1      

Converged after 18 iterations.

Dipole moment: (-59.249548, -44.961339, -1.017767) |e|*Ang

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

Kinetic:       +209.257749
Potential:     -417.641912
External:        +0.000000
XC:            -443.309057
Entropy (-ST):   -1.277401
Local:          +13.473080
--------------------------
Free energy:   -639.497541
Extrapolated:  -638.858841

Fermi level: -5.83677

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.70699    0.04767
  0   322     -5.69764    0.04427
  0   323     -5.64378    0.02817
  0   324     -5.64348    0.02810

  1   321     -5.95175    0.33755
  1   322     -5.93137    0.32014
  1   323     -5.89653    0.28672
  1   324     -5.87411    0.26323



Forces in eV/Ang:
  0 O    -0.00000    0.00859    0.80403
  1 Mo    0.00000   -0.02414   -3.08715
  2 Mo    0.00000   -0.00330    2.34447
  3 O     2.46479    0.00044   -0.42218
  4 O    -2.46479    0.00044   -0.42218
  5 O     0.00000   -0.01320    2.33792
  6 O    -0.00000    0.00273   -3.02437
  7 Mo    0.00000   -0.16980   -0.17553
  8 Mo   -0.00000    0.05937   -0.18794
  9 O     2.62535    0.02079   -0.24589
 10 O    -2.62535    0.02079   -0.24589
 11 O     0.00000   -0.02799    2.22127
 12 O    -0.00000    0.01748    0.03119
 13 Mo    0.00000   -0.09929    0.00167
 14 Mo   -0.00000    0.02682   -0.00040
 15 O    -0.00263   -0.00471    0.00776
 16 O     0.00263   -0.00471    0.00776
 17 O     0.00000   -0.11456    0.05490
 18 O    -0.00000    0.00298   -0.02356
 19 Mo    0.00000   -0.02413    0.32910
 20 Mo   -0.00000    0.14716   -0.13671
 21 O    -0.12311    0.13544    0.11074
 22 O     0.12311    0.13544    0.11074
 23 O     0.00000   -0.00444   -0.34147
 24 O     0.00000   -0.00206    0.80138
 25 Mo    0.00000   -0.01491   -3.12630
 26 Mo    0.00000   -0.00169    2.35714
 27 O     2.46903   -0.00005   -0.42352
 28 O    -2.46903   -0.00005   -0.42352
 29 O    -0.00000    0.00768    2.32155
 30 O     0.00000   -0.01904   -3.00908
 31 Mo   -0.00000    0.26248   -0.09260
 32 Mo    0.00000   -0.01479    0.00139
 33 O     2.61224   -0.02688   -0.26640
 34 O    -2.61224   -0.02688   -0.26640
 35 O    -0.00000    0.03491    2.21610
 36 O     0.00000   -0.01592    0.05299
 37 Mo    0.00000   -0.02576    0.01629
 38 Mo    0.00000   -0.01055    0.03133
 39 O     0.00943   -0.01090    0.00896
 40 O    -0.00943   -0.01090    0.00896
 41 O     0.00000   -0.08477    0.57900
 42 O    -0.00000    0.00967   -0.08051
 43 Mo    0.00000   -0.02047    0.19902
 44 Mo    0.00000    0.01392   -0.93356
 45 O     0.11735   -0.05502   -0.17284
 46 O    -0.11735   -0.05502   -0.17284
 47 O    -0.00000    0.08469   -0.13892
 48 O     0.00000   -0.00340    0.78961
 49 Mo   -0.00000    0.02459   -3.11177
 50 Mo   -0.00000    0.00464    2.33757
 51 O     2.46464   -0.00010   -0.42503
 52 O    -2.46464   -0.00010   -0.42503
 53 O    -0.00000    0.02214    2.33529
 54 O    -0.00000    0.00666   -3.00193
 55 Mo    0.00000   -0.03268    0.12616
 56 Mo    0.00000   -0.02325   -0.06085
 57 O     2.60142    0.02832   -0.27401
 58 O    -2.60142    0.02832   -0.27401
 59 O     0.00000   -0.06402    2.45625
 60 O     0.00000   -0.01791    0.03709
 61 Mo   -0.00000    0.15297   -0.01975
 62 Mo    0.00000   -0.01137   -0.02088
 63 O     0.00703    0.00205    0.00827
 64 O    -0.00703    0.00205    0.00827
 65 O    -0.00000    0.09016   -0.09382
 66 O     0.00000   -0.00227   -0.00339
 67 Mo    0.00000   -0.03256    0.35752
 68 Mo   -0.00000    0.09675    0.37743
 69 O    -0.06108   -0.05836    0.12704
 70 O     0.06108   -0.05836    0.12704
 71 O     0.00000   -0.04987   -0.27484
 72 O     0.00000   -0.02620   -0.13199
 73 N     0.00000   -0.02417   -0.02328
 74 O     0.00000   -0.10141   -0.05319
 75 N     0.00000   -0.01891    0.01957

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.977933   26.492688    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.132320   25.271632    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.702285   25.018733    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.345419   24.723951    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:14:02  -3.67   +inf  -638.862923    3      1      
iter:   2  03:16:20  -4.09  -3.28  -638.871265    3      1      
iter:   3  03:18:37  -4.30  -3.04  -638.878287    3      1      
iter:   4  03:20:53  -4.72  -3.07  -638.857978    2      1      
iter:   5  03:23:11  -4.87  -3.91  -638.857211    3      1      
iter:   6  03:25:29  -5.08  -3.95  -638.857812    3      1      
iter:   7  03:27:46  -5.41  -4.43  -638.857503    2      1      
iter:   8  03:30:05  -5.63  -4.26  -638.857765    2      1      
iter:   9  03:32:23  -5.86  -4.62  -638.857827    2      1      
iter:  10  03:34:40  -6.24  -4.56  -638.857653    2      1      
iter:  11  03:36:57  -6.30  -4.46  -638.857780    2      1      
iter:  12  03:39:15  -6.50  -4.95  -638.857630    2      1      
iter:  13  03:41:33  -6.85  -4.71  -638.857970    2      1      
iter:  14  03:43:51  -7.19  -4.66  -638.857781    2      1      
iter:  15  03:46:08  -7.51  -5.27  -638.857789    2      1      

Converged after 15 iterations.

Dipole moment: (-59.249523, -44.962677, -1.018022) |e|*Ang

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

Kinetic:       +209.122966
Potential:     -417.553981
External:        +0.000000
XC:            -443.261048
Entropy (-ST):   -1.277308
Local:          +13.472928
--------------------------
Free energy:   -639.496443
Extrapolated:  -638.857789

Fermi level: -5.83683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.70720    0.04773
  0   322     -5.69759    0.04423
  0   323     -5.64387    0.02818
  0   324     -5.64356    0.02810

  1   321     -5.95170    0.33746
  1   322     -5.93149    0.32020
  1   323     -5.89657    0.28670
  1   324     -5.87397    0.26302



Forces in eV/Ang:
  0 O    -0.00000    0.00858    0.80403
  1 Mo    0.00000   -0.02415   -3.08686
  2 Mo    0.00000   -0.00330    2.34517
  3 O     2.46516    0.00044   -0.42179
  4 O    -2.46516    0.00044   -0.42179
  5 O     0.00000   -0.01323    2.33840
  6 O    -0.00000    0.00273   -3.02379
  7 Mo    0.00000   -0.16981   -0.17530
  8 Mo   -0.00000    0.05936   -0.18799
  9 O     2.62527    0.02077   -0.24577
 10 O    -2.62527    0.02077   -0.24577
 11 O     0.00000   -0.02801    2.22124
 12 O    -0.00000    0.01743    0.03129
 13 Mo    0.00000   -0.09885    0.00220
 14 Mo   -0.00000    0.02677   -0.00075
 15 O    -0.00273   -0.00474    0.00752
 16 O     0.00273   -0.00474    0.00752
 17 O     0.00000   -0.11551    0.05865
 18 O    -0.00000    0.00304   -0.02409
 19 Mo    0.00000   -0.02365    0.32918
 20 Mo   -0.00000    0.14438   -0.14962
 21 O    -0.12322    0.13544    0.11078
 22 O     0.12322    0.13544    0.11078
 23 O     0.00000   -0.00457   -0.34092
 24 O     0.00000   -0.00206    0.80137
 25 Mo    0.00000   -0.01483   -3.12596
 26 Mo    0.00000   -0.00169    2.35787
 27 O     2.46939   -0.00005   -0.42312
 28 O    -2.46939   -0.00005   -0.42312
 29 O    -0.00000    0.00768    2.32207
 30 O     0.00000   -0.01908   -3.00848
 31 Mo   -0.00000    0.26247   -0.09244
 32 Mo    0.00000   -0.01476    0.00127
 33 O     2.61220   -0.02689   -0.26628
 34 O    -2.61220   -0.02689   -0.26628
 35 O    -0.00000    0.03489    2.21603
 36 O     0.00000   -0.01603    0.05305
 37 Mo    0.00000   -0.02516    0.01590
 38 Mo    0.00000   -0.01061    0.03097
 39 O     0.00931   -0.01090    0.00876
 40 O    -0.00931   -0.01090    0.00876
 41 O     0.00000   -0.08446    0.57862
 42 O    -0.00000    0.00966   -0.08059
 43 Mo    0.00000   -0.02035    0.19907
 44 Mo    0.00000    0.00429   -0.92243
 45 O     0.11763   -0.05592   -0.17529
 46 O    -0.11763   -0.05592   -0.17529
 47 O    -0.00000    0.08493   -0.13934
 48 O     0.00000   -0.00339    0.78962
 49 Mo   -0.00000    0.02452   -3.11145
 50 Mo   -0.00000    0.00463    2.33830
 51 O     2.46501   -0.00010   -0.42463
 52 O    -2.46501   -0.00010   -0.42463
 53 O    -0.00000    0.02216    2.33580
 54 O    -0.00000    0.00668   -3.00137
 55 Mo    0.00000   -0.03267    0.12632
 56 Mo    0.00000   -0.02326   -0.06090
 57 O     2.60136    0.02834   -0.27389
 58 O    -2.60136    0.02834   -0.27389
 59 O     0.00000   -0.06400    2.45635
 60 O     0.00000   -0.01781    0.03692
 61 Mo   -0.00000    0.15237   -0.01968
 62 Mo    0.00000   -0.01129   -0.02123
 63 O     0.00673    0.00210    0.00797
 64 O    -0.00673    0.00210    0.00797
 65 O    -0.00000    0.08989   -0.09312
 66 O     0.00000   -0.00229   -0.00363
 67 Mo    0.00000   -0.03279    0.35771
 68 Mo   -0.00000    0.09776    0.37454
 69 O    -0.06105   -0.05819    0.12391
 70 O     0.06105   -0.05819    0.12391
 71 O     0.00000   -0.05010   -0.27444
 72 O     0.00000   -0.02532   -0.20012
 73 N    -0.00000    0.03073   -0.01639
 74 O     0.00000   -0.13373   -0.04849
 75 N     0.00000   -0.02619    0.05232

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.986442   26.497443    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.134409   25.277082    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.703986   25.015657    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.346287   24.725152    ( 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  03:53:06  -3.47   +inf  -638.858120    3      1      
iter:   2  03:55:23  -4.15  -3.72  -638.860035    3      1      
iter:   3  03:57:39  -4.51  -3.09  -638.857304    3      1      
iter:   4  03:59:56  -4.82  -3.90  -638.856658    3      1      
iter:   5  04:02:13  -5.00  -4.25  -638.856519    2      1      
iter:   6  04:04:30  -5.05  -4.43  -638.856509    2      1      
iter:   7  04:06:47  -5.26  -4.50  -638.856275    2      1      
iter:   8  04:09:04  -5.57  -4.48  -638.857062    2      1      
iter:   9  04:11:20  -5.85  -4.17  -638.856433    2      1      
iter:  10  04:13:38  -6.17  -4.79  -638.856466    2      1      
iter:  11  04:15:55  -6.45  -4.73  -638.856504    2      1      
iter:  12  04:18:12  -6.62  -4.80  -638.856542    2      1      
iter:  13  04:20:29  -7.07  -4.78  -638.856434    2      1      
iter:  14  04:22:46  -7.23  -5.22  -638.856546    2      1      
iter:  15  04:25:04  -7.49  -4.89  -638.856389    2      1      

Converged after 15 iterations.

Dipole moment: (-59.249524, -44.964964, -1.016136) |e|*Ang

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

Kinetic:       +209.265861
Potential:     -417.664840
External:        +0.000000
XC:            -443.292276
Entropy (-ST):   -1.277264
Local:          +13.473499
--------------------------
Free energy:   -639.495021
Extrapolated:  -638.856389

Fermi level: -5.83495

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.70549    0.04779
  0   322     -5.69560    0.04419
  0   323     -5.64201    0.02818
  0   324     -5.64165    0.02809

  1   321     -5.94972    0.33737
  1   322     -5.92968    0.32025
  1   323     -5.89469    0.28669
  1   324     -5.87190    0.26282



Forces in eV/Ang:
  0 O    -0.00000    0.00856    0.80358
  1 Mo    0.00000   -0.02415   -3.08671
  2 Mo    0.00000   -0.00329    2.34509
  3 O     2.46553    0.00045   -0.42182
  4 O    -2.46553    0.00045   -0.42182
  5 O     0.00000   -0.01325    2.33877
  6 O    -0.00000    0.00274   -3.02341
  7 Mo    0.00000   -0.16979   -0.17468
  8 Mo   -0.00000    0.05934   -0.18746
  9 O     2.62529    0.02078   -0.24541
 10 O    -2.62529    0.02078   -0.24541
 11 O     0.00000   -0.02800    2.22148
 12 O    -0.00000    0.01739    0.03162
 13 Mo    0.00000   -0.09894    0.00269
 14 Mo   -0.00000    0.02667   -0.00060
 15 O    -0.00291   -0.00472    0.00770
 16 O     0.00291   -0.00472    0.00770
 17 O     0.00000   -0.11576    0.06156
 18 O    -0.00000    0.00299   -0.02443
 19 Mo    0.00000   -0.02356    0.33000
 20 Mo   -0.00000    0.14239   -0.16015
 21 O    -0.12314    0.13550    0.11242
 22 O     0.12314    0.13550    0.11242
 23 O     0.00000   -0.00464   -0.33930
 24 O     0.00000   -0.00206    0.80089
 25 Mo    0.00000   -0.01475   -3.12579
 26 Mo    0.00000   -0.00168    2.35780
 27 O     2.46975   -0.00006   -0.42316
 28 O    -2.46975   -0.00006   -0.42316
 29 O    -0.00000    0.00767    2.32239
 30 O     0.00000   -0.01908   -3.00810
 31 Mo   -0.00000    0.26245   -0.09182
 32 Mo    0.00000   -0.01475    0.00166
 33 O     2.61222   -0.02691   -0.26591
 34 O    -2.61222   -0.02691   -0.26591
 35 O    -0.00000    0.03489    2.21616
 36 O     0.00000   -0.01611    0.05340
 37 Mo    0.00000   -0.02426    0.01530
 38 Mo    0.00000   -0.01062    0.03120
 39 O     0.00906   -0.01089    0.00893
 40 O    -0.00906   -0.01089    0.00893
 41 O     0.00000   -0.08413    0.57785
 42 O    -0.00000    0.00954   -0.08054
 43 Mo    0.00000   -0.01957    0.19990
 44 Mo    0.00000   -0.00899   -0.90714
 45 O     0.11684   -0.05603   -0.17292
 46 O    -0.11684   -0.05603   -0.17292
 47 O    -0.00000    0.08443   -0.13795
 48 O     0.00000   -0.00338    0.78916
 49 Mo   -0.00000    0.02446   -3.11130
 50 Mo   -0.00000    0.00462    2.33823
 51 O     2.46537   -0.00010   -0.42467
 52 O    -2.46537   -0.00010   -0.42467
 53 O    -0.00000    0.02218    2.33614
 54 O    -0.00000    0.00667   -3.00100
 55 Mo    0.00000   -0.03267    0.12691
 56 Mo    0.00000   -0.02325   -0.06037
 57 O     2.60140    0.02835   -0.27350
 58 O    -2.60140    0.02835   -0.27350
 59 O     0.00000   -0.06401    2.45649
 60 O     0.00000   -0.01769    0.03722
 61 Mo   -0.00000    0.15174   -0.01950
 62 Mo    0.00000   -0.01119   -0.02088
 63 O     0.00657    0.00210    0.00805
 64 O    -0.00657    0.00210    0.00805
 65 O    -0.00000    0.08981   -0.09353
 66 O     0.00000   -0.00196   -0.00375
 67 Mo    0.00000   -0.03273    0.35825
 68 Mo   -0.00000    0.09771    0.37458
 69 O    -0.06022   -0.05795    0.12253
 70 O     0.06022   -0.05795    0.12253
 71 O     0.00000   -0.05031   -0.27310
 72 O     0.00000   -0.07657   -0.11121
 73 N    -0.00000    0.04434   -0.11928
 74 O     0.00000   -0.09792   -0.02925
 75 N     0.00000   -0.05224   -0.01632

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.993592   26.501701    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.137544   25.280426    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.704211   25.012730    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.346269   24.725808    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:39:21  -3.59   +inf  -638.867043    3      1      
iter:   2  04:41:37  -3.79  -3.21  -638.974461    3      1      
iter:   3  04:43:53  -4.06  -2.52  -638.856394    3      1      
iter:   4  04:46:10  -4.52  -3.94  -638.855903    2      1      
iter:   5  04:48:27  -4.88  -3.98  -638.855170    3      1      
iter:   6  04:50:44  -5.19  -4.05  -638.855291    3      1      
iter:   7  04:53:01  -5.43  -4.37  -638.855284    2      1      
iter:   8  04:55:18  -5.57  -4.59  -638.854863    2      1      
iter:   9  04:57:34  -5.75  -4.26  -638.855660    2      1      
iter:  10  04:59:52  -5.95  -4.29  -638.855244    2      1      
iter:  11  05:02:09  -6.29  -4.84  -638.855039    2      1      
iter:  12  05:04:26  -6.38  -4.53  -638.855274    2      1      
iter:  13  05:06:43  -6.60  -4.68  -638.855232    2      1      
iter:  14  05:09:00  -7.00  -5.08  -638.855144    2      1      
iter:  15  05:11:17  -7.22  -5.00  -638.855222    2      1      
iter:  16  05:13:34  -7.49  -5.31  -638.855220    2      1      

Converged after 16 iterations.

Dipole moment: (-59.249530, -44.963452, -1.018580) |e|*Ang

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

Kinetic:       +209.376429
Potential:     -417.741720
External:        +0.000000
XC:            -443.323983
Entropy (-ST):   -1.277229
Local:          +13.472668
--------------------------
Free energy:   -639.493835
Extrapolated:  -638.855220

Fermi level: -5.83744

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.70778    0.04772
  0   322     -5.69802    0.04416
  0   323     -5.64450    0.02818
  0   324     -5.64439    0.02816

  1   321     -5.95222    0.33739
  1   322     -5.93203    0.32013
  1   323     -5.89731    0.28682
  1   324     -5.87467    0.26312



Forces in eV/Ang:
  0 O    -0.00000    0.00855    0.80392
  1 Mo    0.00000   -0.02415   -3.08686
  2 Mo    0.00000   -0.00329    2.34488
  3 O     2.46509    0.00043   -0.42184
  4 O    -2.46509    0.00043   -0.42184
  5 O     0.00000   -0.01323    2.33853
  6 O    -0.00000    0.00274   -3.02378
  7 Mo    0.00000   -0.16981   -0.17509
  8 Mo   -0.00000    0.05930   -0.18784
  9 O     2.62515    0.02080   -0.24561
 10 O    -2.62515    0.02080   -0.24561
 11 O     0.00000   -0.02799    2.22110
 12 O    -0.00000    0.01731    0.03137
 13 Mo    0.00000   -0.09904    0.00276
 14 Mo   -0.00000    0.02665   -0.00072
 15 O    -0.00286   -0.00467    0.00771
 16 O     0.00286   -0.00467    0.00771
 17 O     0.00000   -0.11536    0.06317
 18 O    -0.00000    0.00300   -0.02429
 19 Mo    0.00000   -0.02333    0.32945
 20 Mo   -0.00000    0.13939   -0.16810
 21 O    -0.12293    0.13585    0.11232
 22 O     0.12293    0.13585    0.11232
 23 O     0.00000   -0.00470   -0.34041
 24 O     0.00000   -0.00205    0.80123
 25 Mo    0.00000   -0.01474   -3.12592
 26 Mo    0.00000   -0.00168    2.35758
 27 O     2.46931   -0.00005   -0.42318
 28 O    -2.46931   -0.00005   -0.42318
 29 O    -0.00000    0.00767    2.32209
 30 O     0.00000   -0.01905   -3.00849
 31 Mo   -0.00000    0.26248   -0.09220
 32 Mo    0.00000   -0.01475    0.00132
 33 O     2.61205   -0.02690   -0.26610
 34 O    -2.61205   -0.02690   -0.26610
 35 O    -0.00000    0.03488    2.21578
 36 O     0.00000   -0.01614    0.05306
 37 Mo    0.00000   -0.02408    0.01474
 38 Mo    0.00000   -0.01054    0.03073
 39 O     0.00908   -0.01089    0.00906
 40 O    -0.00908   -0.01089    0.00906
 41 O     0.00000   -0.08339    0.57824
 42 O    -0.00000    0.00944   -0.08028
 43 Mo    0.00000   -0.01978    0.19931
 44 Mo    0.00000   -0.01691   -0.91155
 45 O     0.11517   -0.05559   -0.17025
 46 O    -0.11517   -0.05559   -0.17025
 47 O    -0.00000    0.08376   -0.13822
 48 O     0.00000   -0.00339    0.78951
 49 Mo   -0.00000    0.02446   -3.11145
 50 Mo   -0.00000    0.00462    2.33800
 51 O     2.46492   -0.00010   -0.42469
 52 O    -2.46492   -0.00010   -0.42469
 53 O    -0.00000    0.02217    2.33585
 54 O    -0.00000    0.00664   -3.00138
 55 Mo    0.00000   -0.03267    0.12653
 56 Mo    0.00000   -0.02323   -0.06067
 57 O     2.60125    0.02835   -0.27369
 58 O    -2.60125    0.02835   -0.27369
 59 O     0.00000   -0.06401    2.45609
 60 O     0.00000   -0.01750    0.03690
 61 Mo   -0.00000    0.15123   -0.01974
 62 Mo    0.00000   -0.01120   -0.02107
 63 O     0.00671    0.00202    0.00817
 64 O    -0.00671    0.00202    0.00817
 65 O    -0.00000    0.08988   -0.09397
 66 O     0.00000   -0.00195   -0.00352
 67 Mo    0.00000   -0.03266    0.35655
 68 Mo   -0.00000    0.09801    0.37363
 69 O    -0.05947   -0.05738    0.12084
 70 O     0.05947   -0.05738    0.12084
 71 O     0.00000   -0.05022   -0.27350
 72 O     0.00000   -0.10673   -0.12587
 73 N    -0.00000    0.02765   -0.06451
 74 O     0.00000   -0.06822   -0.00930
 75 N     0.00000   -0.04405   -0.06930

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.005299   26.506530    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.144622   25.285659    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.704891   25.007945    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.347045   24.725556    ( 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  05:20:54  -3.19   +inf  -638.865566    3      1      
iter:   2  05:23:11  -3.39  -3.01  -639.256123    3      1      
iter:   3  05:25:27  -3.77  -2.33  -638.853332    3      1      
iter:   4  05:27:44  -4.29  -3.34  -638.854260    3      1      
iter:   5  05:30:01  -4.65  -3.84  -638.853703    3      1      
iter:   6  05:32:18  -4.66  -3.94  -638.853603    2      1      
iter:   7  05:34:35  -4.80  -4.04  -638.853566    2      1      
iter:   8  05:36:53  -5.01  -4.19  -638.853131    2      1      
iter:   9  05:39:10  -5.35  -4.42  -638.854808    2      1      
iter:  10  05:41:26  -5.54  -3.83  -638.852959    2      1      
iter:  11  05:43:44  -5.96  -4.29  -638.853194    2      1      
iter:  12  05:46:01  -6.18  -4.51  -638.853010    2      1      
iter:  13  05:48:18  -6.28  -4.47  -638.853255    2      1      
iter:  14  05:50:35  -6.47  -4.64  -638.853212    2      1      
iter:  15  05:52:52  -6.66  -4.85  -638.853340    2      1      
iter:  16  05:55:09  -6.90  -4.66  -638.853012    2      1      
iter:  17  05:57:25  -7.01  -4.65  -638.853130    2      1      
iter:  18  05:59:42  -7.29  -5.05  -638.853188    2      1      
iter:  19  06:01:52  -7.43  -5.15  -638.853123    2      1      

Converged after 19 iterations.

Dipole moment: (-59.249525, -44.962858, -1.020410) |e|*Ang

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

Kinetic:       +209.822316
Potential:     -418.073701
External:        +0.000000
XC:            -443.436704
Entropy (-ST):   -1.277505
Local:          +13.473718
--------------------------
Free energy:   -639.491876
Extrapolated:  -638.853123

Fermi level: -5.83913

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.70965    0.04779
  0   322     -5.69966    0.04415
  0   323     -5.64624    0.02819
  0   324     -5.64620    0.02819

  1   321     -5.95383    0.33732
  1   322     -5.93383    0.32023
  1   323     -5.89892    0.28674
  1   324     -5.87646    0.26322



Forces in eV/Ang:
  0 O    -0.00000    0.00855    0.80376
  1 Mo    0.00000   -0.02416   -3.08724
  2 Mo    0.00000   -0.00329    2.34485
  3 O     2.46537    0.00044   -0.42196
  4 O    -2.46537    0.00044   -0.42196
  5 O     0.00000   -0.01323    2.33856
  6 O    -0.00000    0.00274   -3.02383
  7 Mo    0.00000   -0.16979   -0.17488
  8 Mo   -0.00000    0.05927   -0.18777
  9 O     2.62544    0.02081   -0.24559
 10 O    -2.62544    0.02081   -0.24559
 11 O     0.00000   -0.02800    2.22136
 12 O    -0.00000    0.01709    0.03137
 13 Mo    0.00000   -0.09934    0.00313
 14 Mo   -0.00000    0.02665   -0.00103
 15 O    -0.00295   -0.00465    0.00763
 16 O     0.00295   -0.00465    0.00763
 17 O     0.00000   -0.11400    0.06460
 18 O    -0.00000    0.00327   -0.02449
 19 Mo    0.00000   -0.02274    0.33091
 20 Mo   -0.00000    0.13356   -0.17735
 21 O    -0.12368    0.13612    0.11320
 22 O     0.12368    0.13612    0.11320
 23 O     0.00000   -0.00467   -0.34004
 24 O     0.00000   -0.00206    0.80107
 25 Mo    0.00000   -0.01472   -3.12626
 26 Mo    0.00000   -0.00167    2.35758
 27 O     2.46960   -0.00006   -0.42331
 28 O    -2.46960   -0.00006   -0.42331
 29 O    -0.00000    0.00767    2.32207
 30 O     0.00000   -0.01906   -3.00853
 31 Mo   -0.00000    0.26243   -0.09201
 32 Mo    0.00000   -0.01476    0.00157
 33 O     2.61226   -0.02691   -0.26609
 34 O    -2.61226   -0.02691   -0.26609
 35 O    -0.00000    0.03487    2.21592
 36 O     0.00000   -0.01610    0.05283
 37 Mo    0.00000   -0.02337    0.01448
 38 Mo    0.00000   -0.01050    0.03069
 39 O     0.00892   -0.01089    0.00894
 40 O    -0.00892   -0.01089    0.00894
 41 O     0.00000   -0.08232    0.57773
 42 O    -0.00000    0.00917   -0.08040
 43 Mo    0.00000   -0.02021    0.20008
 44 Mo    0.00000   -0.01017   -0.94876
 45 O     0.11380   -0.05525   -0.16844
 46 O    -0.11380   -0.05525   -0.16844
 47 O    -0.00000    0.08308   -0.13645
 48 O     0.00000   -0.00339    0.78933
 49 Mo   -0.00000    0.02446   -3.11179
 50 Mo   -0.00000    0.00462    2.33800
 51 O     2.46521   -0.00010   -0.42482
 52 O    -2.46521   -0.00010   -0.42482
 53 O    -0.00000    0.02216    2.33586
 54 O    -0.00000    0.00666   -3.00140
 55 Mo    0.00000   -0.03266    0.12666
 56 Mo    0.00000   -0.02317   -0.06057
 57 O     2.60147    0.02836   -0.27365
 58 O    -2.60147    0.02836   -0.27365
 59 O     0.00000   -0.06401    2.45642
 60 O     0.00000   -0.01708    0.03687
 61 Mo   -0.00000    0.15004   -0.01957
 62 Mo    0.00000   -0.01116   -0.02100
 63 O     0.00657    0.00202    0.00798
 64 O    -0.00657    0.00202    0.00798
 65 O    -0.00000    0.09020   -0.09411
 66 O     0.00000   -0.00195   -0.00353
 67 Mo    0.00000   -0.03192    0.35712
 68 Mo   -0.00000    0.09734    0.37364
 69 O    -0.05906   -0.05646    0.11830
 70 O     0.05906   -0.05646    0.11830
 71 O     0.00000   -0.05077   -0.27271
 72 O     0.00000   -0.08855   -0.01536
 73 N     0.00000   -0.05371   -0.11305
 74 O     0.00000   -0.00310    0.02391
 75 N     0.00000   -0.04045   -0.06355

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.031003   26.517837    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.159038   25.295911    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.706721   24.998191    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.348255   24.725184    ( 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  06:07:14  -2.52   +inf  -638.863223    3      1      
iter:   2  06:09:32  -3.17  -3.06  -639.042391    3      1      
iter:   3  06:11:49  -3.53  -2.49  -638.854285    3      1      
iter:   4  06:14:04  -3.89  -3.00  -638.851380    3      1      
iter:   5  06:16:22  -4.03  -3.55  -638.850852    3      1      
iter:   6  06:18:39  -4.01  -3.48  -638.847092    2      1      
iter:   7  06:20:56  -4.23  -3.87  -638.848470    3      1      
iter:   8  06:23:12  -4.49  -3.83  -638.846972    2      1      
iter:   9  06:25:30  -4.69  -4.00  -638.847208    3      1      
iter:  10  06:27:47  -5.11  -4.08  -638.848906    3      1      
iter:  11  06:30:04  -5.27  -3.72  -638.846869    3      1      
iter:  12  06:32:21  -5.52  -4.13  -638.847380    2      1      
iter:  13  06:34:38  -5.58  -4.42  -638.847403    2      1      
iter:  14  06:36:55  -6.00  -4.43  -638.847423    2      1      
iter:  15  06:39:12  -6.20  -4.53  -638.847353    2      1      
iter:  16  06:41:29  -6.24  -4.75  -638.847027    2      1      
iter:  17  06:43:46  -6.63  -4.43  -638.847536    2      1      
iter:  18  06:46:02  -6.90  -4.49  -638.847237    2      1      
iter:  19  06:48:20  -7.25  -4.92  -638.847270    2      1      
iter:  20  06:50:36  -7.58  -5.17  -638.847271    2      1      

Converged after 20 iterations.

Dipole moment: (-59.249535, -44.960167, -1.026616) |e|*Ang

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

Kinetic:       +210.551065
Potential:     -418.608347
External:        +0.000000
XC:            -443.623880
Entropy (-ST):   -1.277871
Local:          +13.472827
--------------------------
Free energy:   -639.486207
Extrapolated:  -638.847271

Fermi level: -5.84516

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.71548    0.04771
  0   322     -5.70551    0.04408
  0   323     -5.65316    0.02841
  0   324     -5.65229    0.02820

  1   321     -5.95978    0.33725
  1   322     -5.93964    0.32003
  1   323     -5.90511    0.28691
  1   324     -5.88312    0.26390



Forces in eV/Ang:
  0 O    -0.00000    0.00853    0.80433
  1 Mo    0.00000   -0.02416   -3.08707
  2 Mo    0.00000   -0.00329    2.34511
  3 O     2.46495    0.00044   -0.42181
  4 O    -2.46495    0.00044   -0.42181
  5 O     0.00000   -0.01321    2.33865
  6 O    -0.00000    0.00277   -3.02368
  7 Mo    0.00000   -0.16978   -0.17504
  8 Mo   -0.00000    0.05915   -0.18792
  9 O     2.62526    0.02086   -0.24571
 10 O    -2.62526    0.02086   -0.24571
 11 O     0.00000   -0.02798    2.22119
 12 O    -0.00000    0.01670    0.03123
 13 Mo    0.00000   -0.09997    0.00305
 14 Mo   -0.00000    0.02652   -0.00175
 15 O    -0.00303   -0.00455    0.00735
 16 O     0.00303   -0.00455    0.00735
 17 O     0.00000   -0.11155    0.06670
 18 O    -0.00000    0.00352   -0.02488
 19 Mo    0.00000   -0.02179    0.32997
 20 Mo   -0.00000    0.12346   -0.19818
 21 O    -0.12411    0.13720    0.11343
 22 O     0.12411    0.13720    0.11343
 23 O     0.00000   -0.00402   -0.34094
 24 O     0.00000   -0.00206    0.80163
 25 Mo    0.00000   -0.01467   -3.12601
 26 Mo    0.00000   -0.00167    2.35786
 27 O     2.46918   -0.00007   -0.42316
 28 O    -2.46918   -0.00007   -0.42316
 29 O    -0.00000    0.00765    2.32200
 30 O     0.00000   -0.01902   -3.00833
 31 Mo   -0.00000    0.26242   -0.09216
 32 Mo    0.00000   -0.01478    0.00156
 33 O     2.61194   -0.02694   -0.26618
 34 O    -2.61194   -0.02694   -0.26618
 35 O    -0.00000    0.03488    2.21553
 36 O     0.00000   -0.01605    0.05225
 37 Mo    0.00000   -0.02228    0.01290
 38 Mo    0.00000   -0.01036    0.02934
 39 O     0.00875   -0.01092    0.00886
 40 O    -0.00875   -0.01092    0.00886
 41 O     0.00000   -0.08006    0.57677
 42 O    -0.00000    0.00852   -0.07985
 43 Mo    0.00000   -0.02086    0.19993
 44 Mo    0.00000   -0.00492   -1.02502
 45 O     0.10997   -0.05463   -0.16261
 46 O    -0.10997   -0.05463   -0.16261
 47 O    -0.00000    0.08078   -0.13443
 48 O     0.00000   -0.00339    0.78989
 49 Mo   -0.00000    0.02446   -3.11156
 50 Mo   -0.00000    0.00462    2.33825
 51 O     2.46478   -0.00009   -0.42468
 52 O    -2.46478   -0.00009   -0.42468
 53 O    -0.00000    0.02212    2.33587
 54 O    -0.00000    0.00661   -3.00120
 55 Mo    0.00000   -0.03265    0.12647
 56 Mo    0.00000   -0.02303   -0.06060
 57 O     2.60120    0.02838   -0.27372
 58 O    -2.60120    0.02838   -0.27372
 59 O     0.00000   -0.06403    2.45612
 60 O     0.00000   -0.01629    0.03655
 61 Mo   -0.00000    0.14796   -0.02022
 62 Mo    0.00000   -0.01104   -0.02152
 63 O     0.00660    0.00193    0.00777
 64 O    -0.00660    0.00193    0.00777
 65 O    -0.00000    0.09093   -0.09553
 66 O     0.00000   -0.00180   -0.00362
 67 Mo    0.00000   -0.03115    0.35477
 68 Mo   -0.00000    0.09624    0.37250
 69 O    -0.05726   -0.05379    0.11265
 70 O     0.05726   -0.05379    0.11265
 71 O     0.00000   -0.05119   -0.27266
 72 O     0.00000   -0.08735    0.08589
 73 N     0.00000   -0.24153   -0.10358
 74 O    -0.00000    0.08471    0.13189
 75 N     0.00000   -0.00103   -0.11283

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.048263   26.530552    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.166125   25.307061    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.706246   24.993417    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.347071   24.725595    ( 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  06:55:58  -2.77   +inf  -638.847078    3      1      
iter:   2  06:58:15  -3.45  -3.30  -638.924906    3      1      
iter:   3  07:00:32  -3.81  -2.70  -638.844198    3      1      
iter:   4  07:02:49  -4.01  -3.47  -638.846706    3      1      
iter:   5  07:05:05  -4.20  -3.41  -638.844279    3      1      
iter:   6  07:07:23  -4.63  -3.84  -638.843511    2      1      
iter:   7  07:09:40  -4.64  -4.05  -638.843438    2      1      
iter:   8  07:11:57  -4.73  -4.10  -638.843286    2      1      
iter:   9  07:14:14  -5.11  -4.22  -638.844153    2      1      
iter:  10  07:16:31  -5.46  -4.18  -638.843277    2      1      
iter:  11  07:18:48  -5.75  -4.27  -638.843573    2      1      
iter:  12  07:21:06  -5.85  -4.61  -638.843401    2      1      
iter:  13  07:23:23  -6.07  -4.29  -638.843605    2      1      
iter:  14  07:25:40  -6.45  -4.71  -638.843608    2      1      
iter:  15  07:27:56  -6.75  -4.90  -638.843436    2      1      
iter:  16  07:30:13  -6.98  -4.68  -638.843768    2      1      
iter:  17  07:32:31  -7.23  -4.62  -638.843551    2      1      
iter:  18  07:34:47  -7.24  -5.05  -638.843633    2      1      
iter:  19  07:36:58  -7.56  -5.03  -638.843538    2      1      

Converged after 19 iterations.

Dipole moment: (-59.249569, -44.958978, -1.033526) |e|*Ang

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

Kinetic:       +210.720626
Potential:     -418.728299
External:        +0.000000
XC:            -443.668668
Entropy (-ST):   -1.278478
Local:          +13.472042
--------------------------
Free energy:   -639.482778
Extrapolated:  -638.843538

Fermi level: -5.85174

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.72227    0.04779
  0   322     -5.71203    0.04406
  0   323     -5.65993    0.02846
  0   324     -5.65886    0.02820

  1   321     -5.96628    0.33718
  1   322     -5.94641    0.32019
  1   323     -5.91167    0.28688
  1   324     -5.88981    0.26401



Forces in eV/Ang:
  0 O    -0.00000    0.00852    0.80418
  1 Mo    0.00000   -0.02417   -3.08799
  2 Mo    0.00000   -0.00330    2.34457
  3 O     2.46521    0.00045   -0.42204
  4 O    -2.46521    0.00045   -0.42204
  5 O     0.00000   -0.01323    2.33883
  6 O    -0.00000    0.00277   -3.02415
  7 Mo    0.00000   -0.16975   -0.17473
  8 Mo   -0.00000    0.05908   -0.18781
  9 O     2.62573    0.02087   -0.24553
 10 O    -2.62573    0.02087   -0.24553
 11 O     0.00000   -0.02798    2.22150
 12 O    -0.00000    0.01666    0.03180
 13 Mo    0.00000   -0.10007    0.00482
 14 Mo   -0.00000    0.02650   -0.00046
 15 O    -0.00301   -0.00456    0.00800
 16 O     0.00301   -0.00456    0.00800
 17 O     0.00000   -0.11047    0.07153
 18 O    -0.00000    0.00370   -0.02444
 19 Mo    0.00000   -0.02074    0.33131
 20 Mo   -0.00000    0.11327   -0.21870
 21 O    -0.12510    0.13752    0.11472
 22 O     0.12510    0.13752    0.11472
 23 O     0.00000   -0.00472   -0.34284
 24 O     0.00000   -0.00207    0.80147
 25 Mo    0.00000   -0.01462   -3.12689
 26 Mo    0.00000   -0.00166    2.35733
 27 O     2.46945   -0.00008   -0.42339
 28 O    -2.46945   -0.00008   -0.42339
 29 O    -0.00000    0.00765    2.32206
 30 O     0.00000   -0.01903   -3.00881
 31 Mo   -0.00000    0.26238   -0.09179
 32 Mo    0.00000   -0.01478    0.00182
 33 O     2.61235   -0.02694   -0.26601
 34 O    -2.61235   -0.02694   -0.26601
 35 O    -0.00000    0.03486    2.21597
 36 O     0.00000   -0.01615    0.05227
 37 Mo    0.00000   -0.02122    0.01300
 38 Mo    0.00000   -0.01029    0.03054
 39 O     0.00865   -0.01088    0.00949
 40 O    -0.00865   -0.01088    0.00949
 41 O     0.00000   -0.07815    0.57752
 42 O    -0.00000    0.00815   -0.07974
 43 Mo    0.00000   -0.02137    0.20020
 44 Mo    0.00000   -0.01669   -1.02824
 45 O     0.10818   -0.05422   -0.16166
 46 O    -0.10818   -0.05422   -0.16166
 47 O    -0.00000    0.08101   -0.13560
 48 O     0.00000   -0.00338    0.78973
 49 Mo   -0.00000    0.02445   -3.11245
 50 Mo   -0.00000    0.00462    2.33770
 51 O     2.46505   -0.00009   -0.42490
 52 O    -2.46505   -0.00009   -0.42490
 53 O    -0.00000    0.02213    2.33600
 54 O    -0.00000    0.00660   -3.00164
 55 Mo    0.00000   -0.03263    0.12676
 56 Mo    0.00000   -0.02294   -0.06040
 57 O     2.60161    0.02840   -0.27352
 58 O    -2.60161    0.02840   -0.27352
 59 O     0.00000   -0.06404    2.45656
 60 O     0.00000   -0.01593    0.03683
 61 Mo   -0.00000    0.14655   -0.01936
 62 Mo    0.00000   -0.01099   -0.02043
 63 O     0.00655    0.00189    0.00832
 64 O    -0.00655    0.00189    0.00832
 65 O    -0.00000    0.09069   -0.09514
 66 O     0.00000   -0.00162   -0.00329
 67 Mo    0.00000   -0.03095    0.35483
 68 Mo   -0.00000    0.09714    0.37231
 69 O    -0.05810   -0.05330    0.10877
 70 O     0.05810   -0.05330    0.10877
 71 O     0.00000   -0.05172   -0.27360
 72 O     0.00000   -0.07258    0.11047
 73 N     0.00000   -0.24868   -0.08794
 74 O    -0.00000    0.12729    0.14184
 75 N    -0.00000    0.00958   -0.06902

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.071682   26.551637    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.173290   25.324803    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.705746   24.990542    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.344902   24.727133    ( 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  07:42:20  -2.44   +inf  -638.938653    4      1      
iter:   2  07:44:37  -2.69  -2.67  -640.610005    3      1      
iter:   3  07:46:53  -3.08  -1.96  -638.874797    4      1      
iter:   4  07:49:10  -3.43  -2.85  -638.849737    3      1      
iter:   5  07:51:26  -3.82  -3.31  -638.841361    3      1      
iter:   6  07:53:44  -4.00  -3.78  -638.840983    3      1      
iter:   7  07:56:00  -4.46  -3.70  -638.839002    2      1      
iter:   8  07:58:17  -4.71  -3.89  -638.840490    2      1      
iter:   9  08:00:33  -4.79  -3.84  -638.838589    3      1      
iter:  10  08:02:50  -4.85  -3.79  -638.839530    3      1      
iter:  11  08:05:07  -5.15  -3.96  -638.839251    3      1      
iter:  12  08:07:24  -5.26  -4.18  -638.839518    2      1      
iter:  13  08:09:40  -5.51  -4.17  -638.838672    2      1      
iter:  14  08:11:57  -5.74  -4.35  -638.839195    2      1      
iter:  15  08:14:14  -6.21  -4.51  -638.839029    2      1      
iter:  16  08:16:30  -6.41  -4.80  -638.839025    2      1      
iter:  17  08:18:47  -6.60  -4.83  -638.839193    2      1      
iter:  18  08:21:03  -6.90  -4.71  -638.838964    2      1      
iter:  19  08:23:14  -7.05  -4.68  -638.838997    2      1      
iter:  20  08:25:24  -7.39  -4.91  -638.839109    2      1      
iter:  21  08:27:33  -7.63  -5.07  -638.839056    2      1      

Converged after 21 iterations.

Dipole moment: (-59.249638, -44.957948, -1.045220) |e|*Ang

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

Kinetic:       +210.503685
Potential:     -418.556462
External:        +0.000000
XC:            -443.617192
Entropy (-ST):   -1.279160
Local:          +13.470492
--------------------------
Free energy:   -639.478636
Extrapolated:  -638.839056

Fermi level: -5.86315

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.73349    0.04772
  0   322     -5.72330    0.04401
  0   323     -5.67217    0.02867
  0   324     -5.67026    0.02819

  1   321     -5.97767    0.33717
  1   322     -5.95765    0.32005
  1   323     -5.92332    0.28714
  1   324     -5.90158    0.26441



Forces in eV/Ang:
  0 O    -0.00000    0.00850    0.80493
  1 Mo    0.00000   -0.02416   -3.08863
  2 Mo    0.00000   -0.00329    2.34417
  3 O     2.46490    0.00045   -0.42209
  4 O    -2.46490    0.00045   -0.42209
  5 O     0.00000   -0.01323    2.33872
  6 O    -0.00000    0.00279   -3.02407
  7 Mo    0.00000   -0.16975   -0.17469
  8 Mo   -0.00000    0.05900   -0.18818
  9 O     2.62555    0.02088   -0.24560
 10 O    -2.62555    0.02088   -0.24560
 11 O     0.00000   -0.02792    2.22138
 12 O    -0.00000    0.01669    0.03233
 13 Mo    0.00000   -0.10025    0.00509
 14 Mo   -0.00000    0.02645   -0.00122
 15 O    -0.00306   -0.00457    0.00739
 16 O     0.00306   -0.00457    0.00739
 17 O     0.00000   -0.11036    0.07748
 18 O    -0.00000    0.00360   -0.02572
 19 Mo    0.00000   -0.01996    0.33324
 20 Mo   -0.00000    0.10128   -0.25113
 21 O    -0.12512    0.13826    0.11528
 22 O     0.12512    0.13826    0.11528
 23 O     0.00000   -0.00466   -0.34460
 24 O     0.00000   -0.00206    0.80220
 25 Mo    0.00000   -0.01451   -3.12744
 26 Mo    0.00000   -0.00165    2.35693
 27 O     2.46913   -0.00007   -0.42345
 28 O    -2.46913   -0.00007   -0.42345
 29 O    -0.00000    0.00763    2.32186
 30 O     0.00000   -0.01902   -3.00875
 31 Mo   -0.00000    0.26238   -0.09167
 32 Mo    0.00000   -0.01479    0.00153
 33 O     2.61215   -0.02696   -0.26608
 34 O    -2.61215   -0.02696   -0.26608
 35 O    -0.00000    0.03484    2.21580
 36 O     0.00000   -0.01651    0.05250
 37 Mo    0.00000   -0.01981    0.01027
 38 Mo    0.00000   -0.01017    0.02929
 39 O     0.00858   -0.01081    0.00909
 40 O    -0.00858   -0.01081    0.00909
 41 O     0.00000   -0.07609    0.57921
 42 O    -0.00000    0.00790   -0.07989
 43 Mo    0.00000   -0.02072    0.20322
 44 Mo    0.00000   -0.04754   -0.98743
 45 O     0.10741   -0.05454   -0.15983
 46 O    -0.10741   -0.05454   -0.15983
 47 O    -0.00000    0.08091   -0.13714
 48 O     0.00000   -0.00338    0.79048
 49 Mo   -0.00000    0.02437   -3.11303
 50 Mo   -0.00000    0.00461    2.33730
 51 O     2.46473   -0.00010   -0.42496
 52 O    -2.46473   -0.00010   -0.42496
 53 O    -0.00000    0.02211    2.33582
 54 O    -0.00000    0.00657   -3.00156
 55 Mo    0.00000   -0.03263    0.12681
 56 Mo    0.00000   -0.02282   -0.06063
 57 O     2.60138    0.02842   -0.27359
 58 O    -2.60138    0.02842   -0.27359
 59 O     0.00000   -0.06407    2.45654
 60 O     0.00000   -0.01550    0.03685
 61 Mo   -0.00000    0.14572   -0.02044
 62 Mo    0.00000   -0.01097   -0.02145
 63 O     0.00659    0.00179    0.00785
 64 O    -0.00659    0.00179    0.00785
 65 O    -0.00000    0.09039   -0.09581
 66 O     0.00000   -0.00129   -0.00346
 67 Mo    0.00000   -0.03243    0.35755
 68 Mo   -0.00000    0.09923    0.37208
 69 O    -0.05925   -0.05339    0.10557
 70 O     0.05925   -0.05339    0.10557
 71 O     0.00000   -0.05231   -0.27477
 72 O     0.00000   -0.00665    0.00165
 73 N     0.00000   -0.29388   -0.17624
 74 O    -0.00000    0.13463    0.11767
 75 N    -0.00000    0.02775   -0.01599

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.104607   26.574352    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.183916   25.343449    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.707341   24.984693    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.344397   24.727655    ( 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  08:32:56  -2.27   +inf  -638.862939    4      1      
iter:   2  08:35:14  -2.91  -2.98  -639.110233    3      1      
iter:   3  08:37:30  -3.27  -2.35  -638.856637    3      1      
iter:   4  08:39:46  -3.52  -3.00  -638.839281    3      1      
iter:   5  08:42:03  -3.70  -3.34  -638.830843    3      1      
iter:   6  08:44:20  -4.22  -3.74  -638.832950    2      1      
iter:   7  08:46:35  -4.30  -3.72  -638.830347    3      1      
iter:   8  08:48:52  -4.42  -3.76  -638.833290    3      1      
iter:   9  08:51:10  -4.61  -3.67  -638.830254    3      1      
iter:  10  08:53:26  -4.82  -3.75  -638.831330    3      1      
iter:  11  08:55:43  -5.05  -4.06  -638.830897    3      1      
iter:  12  08:58:00  -5.25  -4.40  -638.831068    2      1      
iter:  13  09:00:17  -5.61  -4.51  -638.831017    2      1      
iter:  14  09:02:34  -5.91  -4.67  -638.830846    2      1      
iter:  15  09:04:52  -6.32  -4.56  -638.831686    2      1      
iter:  16  09:07:08  -6.36  -4.17  -638.830896    2      1      
iter:  17  09:09:25  -6.66  -4.66  -638.831088    2      1      
iter:  18  09:11:42  -6.93  -4.70  -638.831034    2      1      
iter:  19  09:13:59  -7.08  -4.93  -638.831031    2      1      
iter:  20  09:16:16  -7.20  -4.93  -638.831046    2      1      
iter:  21  09:18:35  -7.27  -5.01  -638.830892    2      1      
iter:  22  09:20:45  -7.54  -4.79  -638.831094    2      1      

Converged after 22 iterations.

Dipole moment: (-59.249685, -44.958603, -1.056332) |e|*Ang

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

Kinetic:       +210.424092
Potential:     -418.495380
External:        +0.000000
XC:            -443.591426
Entropy (-ST):   -1.279760
Local:          +13.471500
--------------------------
Free energy:   -639.470974
Extrapolated:  -638.831094

Fermi level: -5.87409

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.74417    0.04762
  0   322     -5.73402    0.04394
  0   323     -5.68399    0.02889
  0   324     -5.68124    0.02820

  1   321     -5.98861    0.33717
  1   322     -5.96844    0.31992
  1   323     -5.93459    0.28747
  1   324     -5.91278    0.26468



Forces in eV/Ang:
  0 O    -0.00000    0.00847    0.80556
  1 Mo    0.00000   -0.02418   -3.08950
  2 Mo    0.00000   -0.00330    2.34377
  3 O     2.46411    0.00044   -0.42210
  4 O    -2.46411    0.00044   -0.42210
  5 O     0.00000   -0.01325    2.33856
  6 O    -0.00000    0.00280   -3.02501
  7 Mo    0.00000   -0.16979   -0.17517
  8 Mo   -0.00000    0.05893   -0.18926
  9 O     2.62553    0.02089   -0.24592
 10 O    -2.62553    0.02089   -0.24592
 11 O     0.00000   -0.02792    2.22138
 12 O    -0.00000    0.01669    0.03294
 13 Mo    0.00000   -0.10028    0.00636
 14 Mo   -0.00000    0.02630   -0.00154
 15 O    -0.00301   -0.00451    0.00728
 16 O     0.00301   -0.00451    0.00728
 17 O     0.00000   -0.11083    0.08575
 18 O    -0.00000    0.00377   -0.02685
 19 Mo    0.00000   -0.01840    0.33645
 20 Mo   -0.00000    0.08869   -0.28857
 21 O    -0.12593    0.13907    0.11809
 22 O     0.12593    0.13907    0.11809
 23 O     0.00000   -0.00554   -0.34483
 24 O     0.00000   -0.00207    0.80277
 25 Mo    0.00000   -0.01434   -3.12819
 26 Mo    0.00000   -0.00167    2.35655
 27 O     2.46835   -0.00008   -0.42346
 28 O    -2.46835   -0.00008   -0.42346
 29 O    -0.00000    0.00759    2.32165
 30 O     0.00000   -0.01900   -3.00971
 31 Mo   -0.00000    0.26242   -0.09221
 32 Mo    0.00000   -0.01477    0.00052
 33 O     2.61209   -0.02698   -0.26640
 34 O    -2.61209   -0.02698   -0.26640
 35 O    -0.00000    0.03487    2.21574
 36 O     0.00000   -0.01688    0.05293
 37 Mo    0.00000   -0.01795    0.00820
 38 Mo    0.00000   -0.00995    0.02824
 39 O     0.00853   -0.01077    0.00933
 40 O    -0.00853   -0.01077    0.00933
 41 O     0.00000   -0.07415    0.57826
 42 O    -0.00000    0.00775   -0.07957
 43 Mo    0.00000   -0.02051    0.20584
 44 Mo    0.00000   -0.06695   -0.98837
 45 O     0.10441   -0.05584   -0.15710
 46 O    -0.10441   -0.05584   -0.15710
 47 O    -0.00000    0.08038   -0.13766
 48 O     0.00000   -0.00335    0.79111
 49 Mo   -0.00000    0.02425   -3.11381
 50 Mo   -0.00000    0.00464    2.33691
 51 O     2.46395   -0.00008   -0.42497
 52 O    -2.46395   -0.00008   -0.42497
 53 O    -0.00000    0.02213    2.33560
 54 O    -0.00000    0.00652   -3.00253
 55 Mo    0.00000   -0.03261    0.12632
 56 Mo    0.00000   -0.02273   -0.06158
 57 O     2.60132    0.02845   -0.27387
 58 O    -2.60132    0.02845   -0.27387
 59 O     0.00000   -0.06407    2.45662
 60 O     0.00000   -0.01503    0.03692
 61 Mo   -0.00000    0.14446   -0.02120
 62 Mo    0.00000   -0.01110   -0.02211
 63 O     0.00654    0.00168    0.00795
 64 O    -0.00654    0.00168    0.00795
 65 O    -0.00000    0.08990   -0.09624
 66 O     0.00000   -0.00126   -0.00376
 67 Mo    0.00000   -0.03369    0.36000
 68 Mo   -0.00000    0.10210    0.37306
 69 O    -0.05936   -0.05161    0.09960
 70 O     0.05936   -0.05161    0.09960
 71 O     0.00000   -0.05243   -0.27439
 72 O    -0.00000    0.00706   -0.09710
 73 N     0.00000   -0.28222   -0.03428
 74 O    -0.00000    0.14970    0.07905
 75 N    -0.00000    0.04293    0.03951

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.137860   26.596583    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.190688   25.361520    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.705874   24.976984    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.339722   24.725936    ( 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  09:26:07  -2.26   +inf  -638.840733    3      1      
iter:   2  09:28:24  -2.93  -3.02  -638.882007    4      1      
iter:   3  09:30:41  -3.26  -2.79  -638.852103    3      1      
iter:   4  09:32:58  -3.44  -2.80  -638.858002    3      1      
iter:   5  09:35:15  -3.56  -2.91  -638.824264    3      1      
iter:   6  09:37:32  -4.15  -3.74  -638.824806    3      1      
iter:   7  09:39:49  -4.22  -3.93  -638.823865    2      1      
iter:   8  09:42:06  -4.32  -3.88  -638.825488    3      1      
iter:   9  09:44:23  -4.63  -3.83  -638.822896    2      1      
iter:  10  09:46:40  -4.88  -3.70  -638.823564    3      1      
iter:  11  09:48:57  -5.06  -3.95  -638.824907    3      1      
iter:  12  09:51:15  -5.29  -4.01  -638.824343    2      1      
iter:  13  09:53:32  -5.65  -4.54  -638.824234    2      1      
iter:  14  09:55:49  -5.99  -4.63  -638.824559    2      1      
iter:  15  09:58:05  -6.13  -4.45  -638.824059    2      1      
iter:  16  10:00:22  -6.31  -4.42  -638.824284    2      1      
iter:  17  10:02:39  -6.55  -4.89  -638.824323    2      1      
iter:  18  10:04:57  -6.88  -4.97  -638.824209    2      1      
iter:  19  10:07:15  -7.28  -4.91  -638.824365    2      1      
iter:  20  10:09:33  -7.44  -4.88  -638.824307    2      1      

Converged after 20 iterations.

Dipole moment: (-59.249727, -44.958965, -1.067334) |e|*Ang

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

Kinetic:       +210.385162
Potential:     -418.480196
External:        +0.000000
XC:            -443.562038
Entropy (-ST):   -1.280570
Local:          +13.473050
--------------------------
Free energy:   -639.464592
Extrapolated:  -638.824307

Fermi level: -5.88448

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.75476    0.04770
  0   322     -5.74411    0.04383
  0   323     -5.69511    0.02907
  0   324     -5.69167    0.02821

  1   321     -5.99878    0.33699
  1   322     -5.97890    0.31997
  1   323     -5.94513    0.28762
  1   324     -5.92306    0.26456



Forces in eV/Ang:
  0 O    -0.00000    0.00844    0.80574
  1 Mo    0.00000   -0.02417   -3.08997
  2 Mo    0.00000   -0.00329    2.34381
  3 O     2.46460    0.00045   -0.42213
  4 O    -2.46460    0.00045   -0.42213
  5 O     0.00000   -0.01330    2.33902
  6 O    -0.00000    0.00280   -3.02458
  7 Mo    0.00000   -0.16977   -0.17490
  8 Mo   -0.00000    0.05882   -0.18934
  9 O     2.62555    0.02092   -0.24567
 10 O    -2.62555    0.02092   -0.24567
 11 O     0.00000   -0.02788    2.22134
 12 O    -0.00000    0.01667    0.03385
 13 Mo    0.00000   -0.09992    0.00813
 14 Mo   -0.00000    0.02616   -0.00065
 15 O    -0.00314   -0.00459    0.00719
 16 O     0.00314   -0.00459    0.00719
 17 O     0.00000   -0.11214    0.09556
 18 O    -0.00000    0.00340   -0.02747
 19 Mo    0.00000   -0.01691    0.33538
 20 Mo   -0.00000    0.07366   -0.33806
 21 O    -0.12511    0.13951    0.11910
 22 O     0.12511    0.13951    0.11910
 23 O     0.00000   -0.00480   -0.34735
 24 O     0.00000   -0.00206    0.80288
 25 Mo    0.00000   -0.01414   -3.12855
 26 Mo    0.00000   -0.00166    2.35660
 27 O     2.46881   -0.00008   -0.42349
 28 O    -2.46881   -0.00008   -0.42349
 29 O    -0.00000    0.00757    2.32198
 30 O     0.00000   -0.01901   -3.00926
 31 Mo   -0.00000    0.26241   -0.09193
 32 Mo    0.00000   -0.01472    0.00043
 33 O     2.61214   -0.02703   -0.26615
 34 O    -2.61214   -0.02703   -0.26615
 35 O    -0.00000    0.03482    2.21578
 36 O     0.00000   -0.01721    0.05351
 37 Mo    0.00000   -0.01579    0.00631
 38 Mo    0.00000   -0.01008    0.02825
 39 O     0.00816   -0.01064    0.00928
 40 O    -0.00816   -0.01064    0.00928
 41 O     0.00000   -0.07109    0.57642
 42 O    -0.00000    0.00710   -0.07922
 43 Mo    0.00000   -0.02090    0.20684
 44 Mo    0.00000   -0.08796   -1.00099
 45 O     0.10665   -0.05764   -0.16075
 46 O    -0.10665   -0.05764   -0.16075
 47 O    -0.00000    0.08048   -0.13891
 48 O     0.00000   -0.00334    0.79130
 49 Mo   -0.00000    0.02407   -3.11425
 50 Mo   -0.00000    0.00462    2.33699
 51 O     2.46443   -0.00009   -0.42499
 52 O    -2.46443   -0.00009   -0.42499
 53 O    -0.00000    0.02216    2.33597
 54 O    -0.00000    0.00649   -3.00212
 55 Mo    0.00000   -0.03260    0.12648
 56 Mo    0.00000   -0.02264   -0.06136
 57 O     2.60139    0.02846   -0.27358
 58 O    -2.60139    0.02846   -0.27358
 59 O     0.00000   -0.06407    2.45668
 60 O     0.00000   -0.01458    0.03706
 61 Mo   -0.00000    0.14214   -0.02138
 62 Mo    0.00000   -0.01077   -0.02157
 63 O     0.00638    0.00165    0.00786
 64 O    -0.00638    0.00165    0.00786
 65 O    -0.00000    0.08949   -0.09552
 66 O     0.00000   -0.00049   -0.00372
 67 Mo    0.00000   -0.03447    0.36076
 68 Mo   -0.00000    0.10432    0.36862
 69 O    -0.06120   -0.05018    0.09472
 70 O     0.06120   -0.05018    0.09472
 71 O     0.00000   -0.05405   -0.27578
 72 O    -0.00000    0.00205   -0.23647
 73 N     0.00000   -0.23968    0.09110
 74 O    -0.00000    0.15886    0.05753
 75 N    -0.00000    0.08151    0.15365

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.174418   26.612817    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.194399   25.375852    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.706400   24.969511    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.335777   24.721954    ( 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  10:17:25  -2.31   +inf  -638.843266    4      1      
iter:   2  10:19:43  -2.90  -3.01  -639.024912    3      1      
iter:   3  10:22:00  -3.24  -2.41  -638.842910    3      1      
iter:   4  10:24:17  -3.49  -2.99  -638.822752    3      1      
iter:   5  10:26:33  -3.67  -3.50  -638.817663    3      1      
iter:   6  10:28:51  -4.03  -3.72  -638.819590    2      1      
iter:   7  10:31:07  -4.18  -3.73  -638.817167    3      1      
iter:   8  10:33:25  -4.33  -3.76  -638.819936    3      1      
iter:   9  10:35:42  -4.56  -3.71  -638.817116    3      1      
iter:  10  10:37:59  -4.80  -3.72  -638.818883    3      1      
iter:  11  10:40:17  -5.07  -3.90  -638.818305    3      1      
iter:  12  10:42:34  -5.29  -4.27  -638.817980    2      1      
iter:  13  10:44:52  -5.57  -4.44  -638.818173    2      1      
iter:  14  10:47:09  -5.87  -4.46  -638.817786    2      1      
iter:  15  10:49:26  -6.10  -4.46  -638.818311    2      1      
iter:  16  10:51:44  -6.30  -4.39  -638.817925    2      1      
iter:  17  10:54:00  -6.57  -4.69  -638.818137    2      1      
iter:  18  10:56:18  -6.73  -4.58  -638.818201    2      1      
iter:  19  10:58:36  -6.92  -4.56  -638.818099    2      1      
iter:  20  11:00:55  -7.38  -4.72  -638.818062    2      1      
iter:  21  11:03:12  -7.49  -5.00  -638.817950    2      1      

Converged after 21 iterations.

Dipole moment: (-59.249732, -44.964915, -1.070815) |e|*Ang

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

Kinetic:       +210.426713
Potential:     -418.538023
External:        +0.000000
XC:            -443.536722
Entropy (-ST):   -1.280152
Local:          +13.470159
--------------------------
Free energy:   -639.458026
Extrapolated:  -638.817950

Fermi level: -5.88766

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.75810    0.04776
  0   322     -5.74675    0.04364
  0   323     -5.69890    0.02923
  0   324     -5.69494    0.02824

  1   321     -6.00167    0.33675
  1   322     -5.98209    0.31999
  1   323     -5.94847    0.28778
  1   324     -5.92550    0.26377



Forces in eV/Ang:
  0 O    -0.00000    0.00838    0.80573
  1 Mo    0.00000   -0.02417   -3.08972
  2 Mo    0.00000   -0.00330    2.34444
  3 O     2.46494    0.00046   -0.42178
  4 O    -2.46494    0.00046   -0.42178
  5 O     0.00000   -0.01337    2.33961
  6 O    -0.00000    0.00281   -3.02429
  7 Mo    0.00000   -0.16977   -0.17431
  8 Mo   -0.00000    0.05877   -0.18919
  9 O     2.62549    0.02092   -0.24531
 10 O    -2.62549    0.02092   -0.24531
 11 O     0.00000   -0.02786    2.22162
 12 O    -0.00000    0.01679    0.03473
 13 Mo    0.00000   -0.09910    0.00986
 14 Mo   -0.00000    0.02592   -0.00006
 15 O    -0.00345   -0.00468    0.00735
 16 O     0.00345   -0.00468    0.00735
 17 O     0.00000   -0.11538    0.10662
 18 O    -0.00000    0.00317   -0.02888
 19 Mo    0.00000   -0.01576    0.33523
 20 Mo   -0.00000    0.06180   -0.38830
 21 O    -0.12450    0.13962    0.12235
 22 O     0.12450    0.13962    0.12235
 23 O     0.00000   -0.00460   -0.34571
 24 O     0.00000   -0.00206    0.80277
 25 Mo    0.00000   -0.01388   -3.12817
 26 Mo    0.00000   -0.00168    2.35724
 27 O     2.46914   -0.00009   -0.42313
 28 O    -2.46914   -0.00009   -0.42313
 29 O    -0.00000    0.00755    2.32265
 30 O     0.00000   -0.01906   -3.00895
 31 Mo   -0.00000    0.26239   -0.09144
 32 Mo    0.00000   -0.01459    0.00019
 33 O     2.61222   -0.02709   -0.26578
 34 O    -2.61222   -0.02709   -0.26578
 35 O    -0.00000    0.03481    2.21615
 36 O     0.00000   -0.01767    0.05438
 37 Mo    0.00000   -0.01344    0.00463
 38 Mo    0.00000   -0.01009    0.02795
 39 O     0.00764   -0.01050    0.00947
 40 O    -0.00764   -0.01050    0.00947
 41 O     0.00000   -0.06952    0.57148
 42 O    -0.00000    0.00691   -0.07806
 43 Mo    0.00000   -0.02008    0.20783
 44 Mo    0.00000   -0.09685   -1.03315
 45 O     0.11131   -0.06135   -0.16904
 46 O    -0.11131   -0.06135   -0.16904
 47 O    -0.00000    0.08023   -0.13893
 48 O     0.00000   -0.00328    0.79132
 49 Mo   -0.00000    0.02381   -3.11393
 50 Mo   -0.00000    0.00462    2.33764
 51 O     2.46477   -0.00007   -0.42463
 52 O    -2.46477   -0.00007   -0.42463
 53 O    -0.00000    0.02224    2.33657
 54 O    -0.00000    0.00648   -3.00196
 55 Mo    0.00000   -0.03255    0.12702
 56 Mo    0.00000   -0.02265   -0.06096
 57 O     2.60145    0.02848   -0.27318
 58 O    -2.60145    0.02848   -0.27318
 59 O     0.00000   -0.06406    2.45703
 60 O     0.00000   -0.01440    0.03701
 61 Mo   -0.00000    0.13999   -0.02163
 62 Mo    0.00000   -0.01065   -0.02142
 63 O     0.00577    0.00167    0.00793
 64 O    -0.00577    0.00167    0.00793
 65 O    -0.00000    0.08878   -0.09386
 66 O     0.00000   -0.00015   -0.00397
 67 Mo    0.00000   -0.03588    0.36115
 68 Mo   -0.00000    0.10935    0.36303
 69 O    -0.06004   -0.04785    0.08705
 70 O     0.06004   -0.04785    0.08705
 71 O     0.00000   -0.05436   -0.27444
 72 O     0.00000   -0.08452   -0.31753
 73 N     0.00000   -0.12523    0.18553
 74 O    -0.00000    0.11038    0.08483
 75 N    -0.00000    0.12243    0.29292

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.196997   26.615547    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.197987   25.382991    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.718195   24.968153    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.343319   24.723168    ( 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  11:08:44  -2.69   +inf  -638.879757    3      1      
iter:   2  11:11:01  -2.90  -2.77  -639.900945    3      1      
iter:   3  11:13:17  -3.29  -2.06  -638.833243    3      1      
iter:   4  11:15:33  -3.64  -3.02  -638.820704    3      1      
iter:   5  11:17:49  -4.03  -3.51  -638.817924    3      1      
iter:   6  11:20:06  -4.03  -3.71  -638.818935    3      1      
iter:   7  11:22:23  -4.42  -3.78  -638.817502    2      1      
iter:   8  11:24:41  -4.62  -3.97  -638.817868    2      1      
iter:   9  11:26:57  -4.72  -4.15  -638.817461    2      1      
iter:  10  11:29:14  -4.99  -4.16  -638.817941    2      1      
iter:  11  11:31:31  -5.22  -4.15  -638.817788    2      1      
iter:  12  11:33:48  -5.49  -4.31  -638.817477    2      1      
iter:  13  11:36:05  -5.78  -4.45  -638.817814    2      1      
iter:  14  11:38:22  -6.17  -4.52  -638.817504    2      1      
iter:  15  11:40:39  -6.35  -4.49  -638.817824    2      1      
iter:  16  11:42:56  -6.61  -4.73  -638.817610    2      1      
iter:  17  11:45:12  -7.00  -4.70  -638.817659    2      1      
iter:  18  11:47:30  -7.22  -4.97  -638.817677    2      1      
iter:  19  11:49:47  -7.33  -4.98  -638.817629    2      1      
iter:  20  11:52:06  -7.45  -4.95  -638.817736    2      1      

Converged after 20 iterations.

Dipole moment: (-59.249641, -44.979682, -1.057862) |e|*Ang

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

Kinetic:       +210.501289
Potential:     -418.632386
External:        +0.000000
XC:            -443.517660
Entropy (-ST):   -1.278167
Local:          +13.470104
--------------------------
Free energy:   -639.456820
Extrapolated:  -638.817736

Fermi level: -5.87542

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.74557    0.04765
  0   322     -5.73397    0.04345
  0   323     -5.68655    0.02920
  0   324     -5.68272    0.02824

  1   321     -5.98942    0.33674
  1   322     -5.96970    0.31985
  1   323     -5.93664    0.28819
  1   324     -5.91195    0.26236



Forces in eV/Ang:
  0 O    -0.00000    0.00835    0.80556
  1 Mo    0.00000   -0.02421   -3.08976
  2 Mo    0.00000   -0.00329    2.34387
  3 O     2.46434    0.00045   -0.42210
  4 O    -2.46434    0.00045   -0.42210
  5 O     0.00000   -0.01343    2.33915
  6 O    -0.00000    0.00282   -3.02458
  7 Mo    0.00000   -0.16983   -0.17495
  8 Mo   -0.00000    0.05883   -0.18994
  9 O     2.62512    0.02090   -0.24573
 10 O    -2.62512    0.02090   -0.24573
 11 O     0.00000   -0.02778    2.22146
 12 O    -0.00000    0.01692    0.03436
 13 Mo    0.00000   -0.09942    0.01034
 14 Mo   -0.00000    0.02560    0.00010
 15 O    -0.00342   -0.00460    0.00715
 16 O     0.00342   -0.00460    0.00715
 17 O     0.00000   -0.11907    0.11641
 18 O    -0.00000    0.00298   -0.02924
 19 Mo    0.00000   -0.01691    0.33112
 20 Mo   -0.00000    0.07104   -0.41746
 21 O    -0.12223    0.13889    0.12372
 22 O     0.12223    0.13889    0.12372
 23 O     0.00000   -0.00547   -0.34043
 24 O     0.00000   -0.00206    0.80248
 25 Mo    0.00000   -0.01362   -3.12817
 26 Mo    0.00000   -0.00170    2.35668
 27 O     2.46854   -0.00010   -0.42346
 28 O    -2.46854   -0.00010   -0.42346
 29 O    -0.00000    0.00753    2.32240
 30 O     0.00000   -0.01898   -3.00930
 31 Mo   -0.00000    0.26239   -0.09217
 32 Mo    0.00000   -0.01450   -0.00135
 33 O     2.61207   -0.02712   -0.26615
 34 O    -2.61207   -0.02712   -0.26615
 35 O    -0.00000    0.03488    2.21584
 36 O     0.00000   -0.01815    0.05515
 37 Mo    0.00000   -0.01068    0.00390
 38 Mo    0.00000   -0.01021    0.02747
 39 O     0.00755   -0.01034    0.00933
 40 O    -0.00755   -0.01034    0.00933
 41 O     0.00000   -0.07254    0.56585
 42 O    -0.00000    0.00691   -0.07649
 43 Mo    0.00000   -0.01765    0.20371
 44 Mo    0.00000   -0.07740   -1.00441
 45 O     0.11162   -0.06553   -0.17171
 46 O    -0.11162   -0.06553   -0.17171
 47 O    -0.00000    0.08003   -0.13946
 48 O     0.00000   -0.00325    0.79116
 49 Mo   -0.00000    0.02358   -3.11395
 50 Mo   -0.00000    0.00463    2.33713
 51 O     2.46417   -0.00006   -0.42495
 52 O    -2.46417   -0.00006   -0.42495
 53 O    -0.00000    0.02233    2.33618
 54 O    -0.00000    0.00638   -3.00236
 55 Mo    0.00000   -0.03248    0.12641
 56 Mo    0.00000   -0.02275   -0.06192
 57 O     2.60130    0.02848   -0.27357
 58 O    -2.60130    0.02848   -0.27357
 59 O     0.00000   -0.06411    2.45651
 60 O     0.00000   -0.01454    0.03686
 61 Mo   -0.00000    0.13996   -0.02148
 62 Mo    0.00000   -0.01073   -0.02173
 63 O     0.00581    0.00162    0.00774
 64 O    -0.00581    0.00162    0.00774
 65 O    -0.00000    0.08890   -0.09311
 66 O     0.00000    0.00070   -0.00339
 67 Mo    0.00000   -0.03366    0.35974
 68 Mo   -0.00000    0.10372    0.35963
 69 O    -0.05454   -0.04748    0.07873
 70 O     0.05454   -0.04748    0.07873
 71 O     0.00000   -0.05423   -0.27386
 72 O     0.00000   -0.18750   -0.05988
 73 N    -0.00000    0.05339    0.09052
 74 O     0.00000   -0.01154    0.07016
 75 N    -0.00000    0.09725    0.20034

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.234639   26.629076    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.207034   25.399561    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.730191   24.962961    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.350189   24.724963    ( 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  11:59:56  -2.28   +inf  -638.837061    4      1      
iter:   2  12:02:13  -2.91  -2.96  -639.038953    4      1      
iter:   3  12:04:31  -3.28  -2.39  -638.848074    3      1      
iter:   4  12:06:47  -3.61  -2.88  -638.814137    3      1      
iter:   5  12:09:04  -3.85  -3.60  -638.811016    3      1      
iter:   6  12:11:20  -3.93  -3.64  -638.811603    3      1      
iter:   7  12:13:37  -4.18  -3.79  -638.810236    2      1      
iter:   8  12:15:55  -4.37  -3.81  -638.811173    3      1      
iter:   9  12:18:12  -4.54  -4.10  -638.810795    3      1      
iter:  10  12:20:30  -4.85  -4.14  -638.811659    2      1      
iter:  11  12:22:46  -5.08  -4.00  -638.810516    3      1      
iter:  12  12:25:04  -5.34  -4.04  -638.811029    3      1      
iter:  13  12:27:21  -5.63  -4.54  -638.811258    2      1      
iter:  14  12:29:38  -5.88  -4.45  -638.810865    2      1      
iter:  15  12:31:55  -6.17  -4.50  -638.811245    2      1      
iter:  16  12:34:12  -6.37  -4.60  -638.810982    2      1      
iter:  17  12:36:29  -6.64  -4.82  -638.811045    2      1      
iter:  18  12:38:46  -6.95  -4.99  -638.810947    2      1      
iter:  19  12:41:04  -7.18  -4.75  -638.810998    2      1      
iter:  20  12:43:20  -7.23  -4.82  -638.811079    2      1      
iter:  21  12:45:36  -7.50  -4.92  -638.811002    2      1      

Converged after 21 iterations.

Dipole moment: (-59.249551, -44.994273, -1.050966) |e|*Ang

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

Kinetic:       +210.546925
Potential:     -418.700313
External:        +0.000000
XC:            -443.485764
Entropy (-ST):   -1.277145
Local:          +13.466721
--------------------------
Free energy:   -639.449575
Extrapolated:  -638.811002

Fermi level: -5.86857

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.73903    0.04776
  0   322     -5.72658    0.04326
  0   323     -5.67942    0.02913
  0   324     -5.67592    0.02825

  1   321     -5.98237    0.33659
  1   322     -5.96302    0.32000
  1   323     -5.92990    0.28831
  1   324     -5.90373    0.26089



Forces in eV/Ang:
  0 O    -0.00000    0.00831    0.80502
  1 Mo    0.00000   -0.02427   -3.08955
  2 Mo    0.00000   -0.00327    2.34465
  3 O     2.46515    0.00046   -0.42185
  4 O    -2.46515    0.00046   -0.42185
  5 O     0.00000   -0.01353    2.33986
  6 O    -0.00000    0.00284   -3.02403
  7 Mo    0.00000   -0.16983   -0.17459
  8 Mo   -0.00000    0.05887   -0.18954
  9 O     2.62512    0.02087   -0.24541
 10 O    -2.62512    0.02087   -0.24541
 11 O     0.00000   -0.02771    2.22184
 12 O    -0.00000    0.01710    0.03476
 13 Mo    0.00000   -0.09956    0.01227
 14 Mo   -0.00000    0.02518    0.00059
 15 O    -0.00356   -0.00462    0.00724
 16 O     0.00356   -0.00462    0.00724
 17 O     0.00000   -0.12274    0.13057
 18 O    -0.00000    0.00303   -0.03055
 19 Mo    0.00000   -0.01712    0.32965
 20 Mo   -0.00000    0.07535   -0.46493
 21 O    -0.12139    0.13841    0.12660
 22 O     0.12139    0.13841    0.12660
 23 O     0.00000   -0.00618   -0.33680
 24 O     0.00000   -0.00208    0.80178
 25 Mo    0.00000   -0.01327   -3.12787
 26 Mo    0.00000   -0.00171    2.35751
 27 O     2.46934   -0.00010   -0.42320
 28 O    -2.46934   -0.00010   -0.42320
 29 O    -0.00000    0.00749    2.32330
 30 O     0.00000   -0.01899   -3.00874
 31 Mo   -0.00000    0.26236   -0.09189
 32 Mo    0.00000   -0.01441   -0.00177
 33 O     2.61225   -0.02714   -0.26580
 34 O    -2.61225   -0.02714   -0.26580
 35 O    -0.00000    0.03489    2.21594
 36 O     0.00000   -0.01876    0.05625
 37 Mo    0.00000   -0.00740    0.00307
 38 Mo    0.00000   -0.01025    0.02772
 39 O     0.00715   -0.01021    0.00940
 40 O    -0.00715   -0.01021    0.00940
 41 O     0.00000   -0.07408    0.56031
 42 O    -0.00000    0.00672   -0.07567
 43 Mo    0.00000   -0.01551    0.20238
 44 Mo    0.00000   -0.06791   -0.98005
 45 O     0.10975   -0.06972   -0.17313
 46 O    -0.10975   -0.06972   -0.17313
 47 O    -0.00000    0.08008   -0.13978
 48 O     0.00000   -0.00320    0.79061
 49 Mo   -0.00000    0.02328   -3.11367
 50 Mo   -0.00000    0.00461    2.33797
 51 O     2.46497   -0.00006   -0.42469
 52 O    -2.46497   -0.00006   -0.42469
 53 O    -0.00000    0.02246    2.33697
 54 O    -0.00000    0.00635   -3.00191
 55 Mo    0.00000   -0.03244    0.12668
 56 Mo    0.00000   -0.02281   -0.06183
 57 O     2.60146    0.02848   -0.27321
 58 O    -2.60146    0.02848   -0.27321
 59 O     0.00000   -0.06412    2.45664
 60 O     0.00000   -0.01449    0.03721
 61 Mo   -0.00000    0.13906   -0.02091
 62 Mo    0.00000   -0.01070   -0.02134
 63 O     0.00539    0.00173    0.00763
 64 O    -0.00539    0.00173    0.00763
 65 O    -0.00000    0.08886   -0.09157
 66 O     0.00000    0.00149   -0.00333
 67 Mo    0.00000   -0.03148    0.36129
 68 Mo   -0.00000    0.09793    0.35498
 69 O    -0.05062   -0.04648    0.06763
 70 O     0.05062   -0.04648    0.06763
 71 O     0.00000   -0.05542   -0.27364
 72 O     0.00000   -0.21081    0.02861
 73 N    -0.00000    0.26313   -0.06023
 74 O     0.00000   -0.11453    0.06113
 75 N    -0.00000    0.06353    0.16160

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.272639   26.641566    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.219314   25.414339    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.740984   24.957643    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.357426   24.726633    ( 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  12:50:59  -2.29   +inf  -638.858410    3      1      
iter:   2  12:53:16  -2.76  -2.79  -639.801120    3      1      
iter:   3  12:55:33  -3.17  -2.08  -638.819806    3      1      
iter:   4  12:57:49  -3.54  -3.01  -638.807235    3      1      
iter:   5  13:00:04  -3.89  -3.56  -638.805159    3      1      
iter:   6  13:02:21  -3.94  -3.80  -638.804720    3      1      
iter:   7  13:04:38  -4.17  -3.76  -638.803018    2      1      
iter:   8  13:06:55  -4.40  -3.85  -638.804018    3      1      
iter:   9  13:09:12  -4.57  -4.07  -638.803261    2      1      
iter:  10  13:11:29  -4.88  -3.95  -638.804181    3      1      
iter:  11  13:13:45  -5.15  -3.98  -638.804199    3      1      
iter:  12  13:16:02  -5.35  -4.13  -638.803816    2      1      
iter:  13  13:18:19  -5.65  -4.48  -638.803788    2      1      
iter:  14  13:20:35  -6.08  -4.61  -638.803684    2      1      
iter:  15  13:22:51  -6.23  -4.80  -638.804333    2      1      
iter:  16  13:25:08  -6.43  -4.15  -638.803512    2      1      
iter:  17  13:27:24  -6.79  -4.57  -638.803774    2      1      
iter:  18  13:29:41  -6.98  -4.77  -638.803711    1      1      
iter:  19  13:31:58  -7.24  -4.98  -638.803712    2      1      
iter:  20  13:34:15  -7.70  -5.02  -638.803754    2      1      

Converged after 20 iterations.

Dipole moment: (-59.249460, -45.005598, -1.047289) |e|*Ang

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

Kinetic:       +210.747484
Potential:     -418.879410
External:        +0.000000
XC:            -443.499910
Entropy (-ST):   -1.276268
Local:          +13.466217
--------------------------
Free energy:   -639.441888
Extrapolated:  -638.803754

Fermi level: -5.86526

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.73537    0.04763
  0   322     -5.72276    0.04309
  0   323     -5.67638    0.02920
  0   324     -5.67266    0.02826

  1   321     -5.97910    0.33661
  1   322     -5.95953    0.31984
  1   323     -5.92704    0.28877
  1   324     -5.89969    0.26010



Forces in eV/Ang:
  0 O    -0.00000    0.00828    0.80537
  1 Mo    0.00000   -0.02432   -3.08975
  2 Mo    0.00000   -0.00325    2.34404
  3 O     2.46458    0.00047   -0.42211
  4 O    -2.46458    0.00047   -0.42211
  5 O     0.00000   -0.01357    2.33935
  6 O    -0.00000    0.00285   -3.02454
  7 Mo    0.00000   -0.16984   -0.17500
  8 Mo   -0.00000    0.05887   -0.19003
  9 O     2.62497    0.02087   -0.24562
 10 O    -2.62497    0.02087   -0.24562
 11 O     0.00000   -0.02761    2.22213
 12 O    -0.00000    0.01721    0.03494
 13 Mo    0.00000   -0.10022    0.01324
 14 Mo   -0.00000    0.02487    0.00063
 15 O    -0.00346   -0.00458    0.00722
 16 O     0.00346   -0.00458    0.00722
 17 O     0.00000   -0.12515    0.14152
 18 O    -0.00000    0.00299   -0.03142
 19 Mo    0.00000   -0.01777    0.32669
 20 Mo   -0.00000    0.07802   -0.50842
 21 O    -0.11990    0.13817    0.12815
 22 O     0.11990    0.13817    0.12815
 23 O     0.00000   -0.00642   -0.33461
 24 O     0.00000   -0.00209    0.80202
 25 Mo    0.00000   -0.01299   -3.12800
 26 Mo    0.00000   -0.00173    2.35691
 27 O     2.46875   -0.00010   -0.42347
 28 O    -2.46875   -0.00010   -0.42347
 29 O    -0.00000    0.00746    2.32293
 30 O     0.00000   -0.01892   -3.00933
 31 Mo   -0.00000    0.26233   -0.09233
 32 Mo    0.00000   -0.01435   -0.00288
 33 O     2.61221   -0.02717   -0.26598
 34 O    -2.61221   -0.02717   -0.26598
 35 O    -0.00000    0.03489    2.21606
 36 O     0.00000   -0.01926    0.05713
 37 Mo    0.00000   -0.00453    0.00167
 38 Mo    0.00000   -0.01024    0.02681
 39 O     0.00709   -0.01003    0.00952
 40 O    -0.00709   -0.01003    0.00952
 41 O     0.00000   -0.07537    0.55603
 42 O    -0.00000    0.00617   -0.07415
 43 Mo    0.00000   -0.01329    0.20040
 44 Mo    0.00000   -0.04976   -0.98576
 45 O     0.10772   -0.07251   -0.17182
 46 O    -0.10772   -0.07251   -0.17182
 47 O    -0.00000    0.07915   -0.13966
 48 O     0.00000   -0.00317    0.79097
 49 Mo   -0.00000    0.02305   -3.11382
 50 Mo   -0.00000    0.00461    2.33741
 51 O     2.46438   -0.00007   -0.42496
 52 O    -2.46438   -0.00007   -0.42496
 53 O    -0.00000    0.02252    2.33647
 54 O    -0.00000    0.00625   -3.00251
 55 Mo    0.00000   -0.03240    0.12626
 56 Mo    0.00000   -0.02281   -0.06249
 57 O     2.60141    0.02848   -0.27338
 58 O    -2.60141    0.02848   -0.27338
 59 O     0.00000   -0.06414    2.45668
 60 O     0.00000   -0.01432    0.03747
 61 Mo   -0.00000    0.13840   -0.02124
 62 Mo    0.00000   -0.01077   -0.02153
 63 O     0.00544    0.00166    0.00764
 64 O    -0.00544    0.00166    0.00764
 65 O    -0.00000    0.08934   -0.09095
 66 O     0.00000    0.00249   -0.00293
 67 Mo    0.00000   -0.02949    0.36208
 68 Mo   -0.00000    0.09169    0.35139
 69 O    -0.04627   -0.04539    0.05900
 70 O     0.04627   -0.04539    0.05900
 71 O     0.00000   -0.05665   -0.27429
 72 O     0.00000   -0.31191    0.11434
 73 N    -0.00000    0.27540   -0.00753
 74 O     0.00000   -0.16181    0.05743
 75 N    -0.00000    0.09591    0.14229

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.309827   26.656298    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.231280   25.431375    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.750999   24.952344    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.364147   24.729207    ( 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  13:42:08  -2.28   +inf  -638.816194    4      1      
iter:   2  13:44:25  -2.97  -3.02  -638.923237    4      1      
iter:   3  13:46:42  -3.34  -2.52  -638.840633    3      1      
iter:   4  13:48:59  -3.68  -2.85  -638.799454    3      1      
iter:   5  13:51:17  -3.89  -3.66  -638.796773    3      1      
iter:   6  13:53:33  -4.02  -3.73  -638.797596    3      1      
iter:   7  13:55:50  -4.33  -3.78  -638.795935    2      1      
iter:   8  13:58:06  -4.49  -3.82  -638.796942    3      1      
iter:   9  14:00:22  -4.62  -4.12  -638.796533    3      1      
iter:  10  14:02:40  -4.99  -4.16  -638.796668    2      1      
iter:  11  14:04:57  -5.24  -4.17  -638.796912    3      1      
iter:  12  14:07:15  -5.43  -4.13  -638.796292    3      1      
iter:  13  14:09:33  -5.73  -4.23  -638.796965    2      1      
iter:  14  14:11:50  -6.14  -4.44  -638.796611    2      1      
iter:  15  14:14:06  -6.32  -4.60  -638.796853    2      1      
iter:  16  14:16:23  -6.36  -4.72  -638.796713    2      1      
iter:  17  14:18:39  -6.82  -4.89  -638.796644    2      1      
iter:  18  14:20:57  -7.00  -4.78  -638.796775    2      1      
iter:  19  14:23:13  -7.25  -4.84  -638.796674    2      1      
iter:  20  14:25:32  -7.48  -5.14  -638.796754    2      1      

Converged after 20 iterations.

Dipole moment: (-59.249419, -45.016514, -1.045472) |e|*Ang

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

Kinetic:       +210.792575
Potential:     -418.933096
External:        +0.000000
XC:            -443.481086
Entropy (-ST):   -1.275763
Local:          +13.462735
--------------------------
Free energy:   -639.434635
Extrapolated:  -638.796754

Fermi level: -5.86361

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.73378    0.04766
  0   322     -5.72068    0.04294
  0   323     -5.67475    0.02920
  0   324     -5.67105    0.02828

  1   321     -5.97740    0.33658
  1   322     -5.95794    0.31990
  1   323     -5.92560    0.28898
  1   324     -5.89720    0.25921



Forces in eV/Ang:
  0 O    -0.00000    0.00824    0.80509
  1 Mo    0.00000   -0.02437   -3.09045
  2 Mo    0.00000   -0.00325    2.34360
  3 O     2.46451    0.00047   -0.42230
  4 O    -2.46451    0.00047   -0.42230
  5 O     0.00000   -0.01365    2.33952
  6 O    -0.00000    0.00285   -3.02467
  7 Mo    0.00000   -0.16984   -0.17505
  8 Mo   -0.00000    0.05887   -0.19014
  9 O     2.62502    0.02085   -0.24551
 10 O    -2.62502    0.02085   -0.24551
 11 O     0.00000   -0.02757    2.22233
 12 O    -0.00000    0.01725    0.03524
 13 Mo    0.00000   -0.10071    0.01433
 14 Mo   -0.00000    0.02451    0.00051
 15 O    -0.00351   -0.00454    0.00699
 16 O     0.00351   -0.00454    0.00699
 17 O     0.00000   -0.12733    0.15221
 18 O    -0.00000    0.00306   -0.03250
 19 Mo    0.00000   -0.01789    0.32627
 20 Mo   -0.00000    0.08006   -0.54881
 21 O    -0.11930    0.13796    0.13086
 22 O     0.11930    0.13796    0.13086
 23 O     0.00000   -0.00714   -0.33198
 24 O     0.00000   -0.00210    0.80161
 25 Mo    0.00000   -0.01271   -3.12861
 26 Mo    0.00000   -0.00173    2.35650
 27 O     2.46869   -0.00011   -0.42366
 28 O    -2.46869   -0.00011   -0.42366
 29 O    -0.00000    0.00743    2.32322
 30 O     0.00000   -0.01888   -3.00946
 31 Mo   -0.00000    0.26229   -0.09243
 32 Mo    0.00000   -0.01431   -0.00355
 33 O     2.61236   -0.02718   -0.26585
 34 O    -2.61236   -0.02718   -0.26585
 35 O    -0.00000    0.03490    2.21603
 36 O     0.00000   -0.01979    0.05798
 37 Mo    0.00000   -0.00165    0.00034
 38 Mo    0.00000   -0.01016    0.02634
 39 O     0.00688   -0.00993    0.00934
 40 O    -0.00688   -0.00993    0.00934
 41 O     0.00000   -0.07627    0.55087
 42 O    -0.00000    0.00587   -0.07362
 43 Mo    0.00000   -0.01159    0.20017
 44 Mo    0.00000   -0.04681   -0.96900
 45 O     0.10461   -0.07520   -0.16871
 46 O    -0.10461   -0.07520   -0.16871
 47 O    -0.00000    0.07864   -0.13913
 48 O     0.00000   -0.00313    0.79069
 49 Mo   -0.00000    0.02283   -3.11444
 50 Mo   -0.00000    0.00462    2.33700
 51 O     2.46431   -0.00005   -0.42514
 52 O    -2.46431   -0.00005   -0.42514
 53 O    -0.00000    0.02261    2.33666
 54 O    -0.00000    0.00621   -3.00270
 55 Mo    0.00000   -0.03235    0.12618
 56 Mo    0.00000   -0.02279   -0.06283
 57 O     2.60154    0.02849   -0.27324
 58 O    -2.60154    0.02849   -0.27324
 59 O     0.00000   -0.06415    2.45667
 60 O     0.00000   -0.01405    0.03775
 61 Mo   -0.00000    0.13745   -0.02137
 62 Mo    0.00000   -0.01083   -0.02165
 63 O     0.00521    0.00168    0.00730
 64 O    -0.00521    0.00168    0.00730
 65 O    -0.00000    0.08957   -0.09091
 66 O     0.00000    0.00323   -0.00301
 67 Mo    0.00000   -0.02743    0.36438
 68 Mo   -0.00000    0.08609    0.34984
 69 O    -0.04245   -0.04408    0.05018
 70 O     0.04245   -0.04408    0.05018
 71 O     0.00000   -0.05784   -0.27388
 72 O     0.00000   -0.37280    0.15961
 73 N    -0.00000    0.39251    0.02013
 74 O     0.00000   -0.20199    0.06454
 75 N    -0.00000    0.11129    0.10400

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.346855   26.670205    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.246504   25.448469    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.762358   24.948017    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.373690   24.732594    ( 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  14:35:41  -2.27   +inf  -638.811171    4      1      
iter:   2  14:37:59  -2.97  -3.00  -638.954869    4      1      
iter:   3  14:40:16  -3.37  -2.47  -638.826743    3      1      
iter:   4  14:42:32  -3.73  -2.89  -638.793633    3      1      
iter:   5  14:44:49  -3.96  -3.65  -638.791268    3      1      
iter:   6  14:47:05  -4.02  -3.82  -638.791794    3      1      
iter:   7  14:49:23  -4.29  -3.75  -638.789981    2      1      
iter:   8  14:51:40  -4.45  -3.84  -638.791533    3      1      
iter:   9  14:53:57  -4.62  -3.91  -638.790294    3      1      
iter:  10  14:56:14  -4.95  -3.73  -638.791000    3      1      
iter:  11  14:58:30  -5.18  -4.10  -638.790663    3      1      
iter:  12  15:00:48  -5.36  -4.44  -638.790576    2      1      
iter:  13  15:03:05  -5.65  -4.48  -638.791060    2      1      
iter:  14  15:05:22  -6.07  -4.36  -638.790590    2      1      
iter:  15  15:07:40  -6.32  -4.53  -638.790954    2      1      
iter:  16  15:09:56  -6.65  -4.59  -638.790588    2      1      
iter:  17  15:12:12  -6.80  -4.48  -638.790767    2      1      
iter:  18  15:14:30  -6.90  -4.91  -638.790811    2      1      
iter:  19  15:16:48  -7.07  -4.91  -638.790742    2      1      
iter:  20  15:19:06  -7.51  -5.17  -638.790782    2      1      

Converged after 20 iterations.

Dipole moment: (-59.249352, -45.027580, -1.042736) |e|*Ang

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

Kinetic:       +210.962984
Potential:     -419.080240
External:        +0.000000
XC:            -443.496634
Entropy (-ST):   -1.275392
Local:          +13.460803
--------------------------
Free energy:   -639.428478
Extrapolated:  -638.790782

Fermi level: -5.86085

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.73108    0.04768
  0   322     -5.71760    0.04282
  0   323     -5.67197    0.02920
  0   324     -5.66832    0.02828

  1   321     -5.97462    0.33656
  1   322     -5.95520    0.31992
  1   323     -5.92299    0.28913
  1   324     -5.89370    0.25840



Forces in eV/Ang:
  0 O    -0.00000    0.00820    0.80510
  1 Mo    0.00000   -0.02442   -3.09014
  2 Mo    0.00000   -0.00324    2.34402
  3 O     2.46474    0.00047   -0.42219
  4 O    -2.46474    0.00047   -0.42219
  5 O     0.00000   -0.01370    2.33969
  6 O    -0.00000    0.00287   -3.02443
  7 Mo    0.00000   -0.16983   -0.17497
  8 Mo   -0.00000    0.05888   -0.19011
  9 O     2.62492    0.02082   -0.24546
 10 O    -2.62492    0.02082   -0.24546
 11 O     0.00000   -0.02751    2.22250
 12 O    -0.00000    0.01733    0.03539
 13 Mo    0.00000   -0.10155    0.01541
 14 Mo   -0.00000    0.02417    0.00045
 15 O    -0.00358   -0.00450    0.00693
 16 O     0.00358   -0.00450    0.00693
 17 O     0.00000   -0.12887    0.16177
 18 O    -0.00000    0.00330   -0.03343
 19 Mo    0.00000   -0.01847    0.32496
 20 Mo   -0.00000    0.08435   -0.58493
 21 O    -0.11887    0.13776    0.13270
 22 O     0.11887    0.13776    0.13270
 23 O     0.00000   -0.00788   -0.32955
 24 O     0.00000   -0.00212    0.80151
 25 Mo    0.00000   -0.01245   -3.12823
 26 Mo    0.00000   -0.00174    2.35694
 27 O     2.46892   -0.00012   -0.42355
 28 O    -2.46892   -0.00012   -0.42355
 29 O    -0.00000    0.00740    2.32350
 30 O     0.00000   -0.01885   -3.00923
 31 Mo   -0.00000    0.26225   -0.09236
 32 Mo    0.00000   -0.01428   -0.00412
 33 O     2.61235   -0.02719   -0.26578
 34 O    -2.61235   -0.02719   -0.26578
 35 O    -0.00000    0.03490    2.21592
 36 O     0.00000   -0.02028    0.05871
 37 Mo    0.00000    0.00111   -0.00065
 38 Mo    0.00000   -0.01009    0.02617
 39 O     0.00667   -0.00985    0.00934
 40 O    -0.00667   -0.00985    0.00934
 41 O     0.00000   -0.07780    0.54730
 42 O    -0.00000    0.00550   -0.07294
 43 Mo    0.00000   -0.00924    0.19848
 44 Mo    0.00000   -0.03532   -0.96299
 45 O     0.09985   -0.07743   -0.16383
 46 O    -0.09985   -0.07743   -0.16383
 47 O    -0.00000    0.07788   -0.13878
 48 O     0.00000   -0.00310    0.79068
 49 Mo   -0.00000    0.02263   -3.11407
 50 Mo   -0.00000    0.00461    2.33745
 51 O     2.46454   -0.00005   -0.42503
 52 O    -2.46454   -0.00005   -0.42503
 53 O    -0.00000    0.02267    2.33688
 54 O    -0.00000    0.00616   -3.00250
 55 Mo    0.00000   -0.03232    0.12624
 56 Mo    0.00000   -0.02276   -0.06313
 57 O     2.60150    0.02850   -0.27315
 58 O    -2.60150    0.02850   -0.27315
 59 O     0.00000   -0.06416    2.45658
 60 O     0.00000   -0.01383    0.03808
 61 Mo   -0.00000    0.13697   -0.02124
 62 Mo    0.00000   -0.01089   -0.02165
 63 O     0.00501    0.00171    0.00710
 64 O    -0.00501    0.00171    0.00710
 65 O    -0.00000    0.09006   -0.09074
 66 O     0.00000    0.00402   -0.00290
 67 Mo    0.00000   -0.02466    0.36558
 68 Mo   -0.00000    0.07903    0.34770
 69 O    -0.03769   -0.04333    0.04118
 70 O     0.03769   -0.04333    0.04118
 71 O     0.00000   -0.05905   -0.27433
 72 O     0.00000   -0.39525    0.26421
 73 N    -0.00000    0.42845   -0.04061
 74 O     0.00000   -0.25205    0.06736
 75 N    -0.00000    0.14528    0.05922

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.383828   26.685259    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.261198   25.466083    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.772495   24.943595    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.382523   24.735917    ( 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  15:29:18  -2.26   +inf  -638.820360    4      1      
iter:   2  15:31:36  -2.87  -2.90  -639.197693    3      1      
iter:   3  15:33:52  -3.28  -2.27  -638.815404    3      1      
iter:   4  15:36:09  -3.63  -2.91  -638.788338    3      1      
iter:   5  15:38:25  -3.89  -3.58  -638.784866    3      1      
iter:   6  15:40:43  -4.01  -3.79  -638.785639    3      1      
iter:   7  15:43:00  -4.36  -3.73  -638.783745    2      1      
iter:   8  15:45:18  -4.52  -3.82  -638.785058    3      1      
iter:   9  15:47:35  -4.64  -3.95  -638.783912    3      1      
iter:  10  15:49:52  -4.95  -3.80  -638.784859    3      1      
iter:  11  15:52:09  -5.18  -3.97  -638.784263    3      1      
iter:  12  15:54:27  -5.29  -4.33  -638.784165    2      1      
iter:  13  15:56:44  -5.56  -4.44  -638.784584    2      1      
iter:  14  15:59:01  -6.06  -4.46  -638.784256    2      1      
iter:  15  16:01:18  -6.35  -4.56  -638.784604    2      1      
iter:  16  16:03:35  -6.58  -4.56  -638.784268    2      1      
iter:  17  16:05:51  -6.66  -4.51  -638.784441    2      1      
iter:  18  16:08:09  -6.94  -4.79  -638.784446    2      1      
iter:  19  16:10:26  -7.14  -4.88  -638.784383    2      1      
iter:  20  16:12:45  -7.41  -5.04  -638.784466    2      1      

Converged after 20 iterations.

Dipole moment: (-59.249313, -45.037460, -1.041776) |e|*Ang

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

Kinetic:       +211.007930
Potential:     -419.126012
External:        +0.000000
XC:            -443.488158
Entropy (-ST):   -1.274979
Local:          +13.459263
--------------------------
Free energy:   -639.421956
Extrapolated:  -638.784466

Fermi level: -5.86012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.73021    0.04763
  0   322     -5.71653    0.04271
  0   323     -5.67130    0.02921
  0   324     -5.66760    0.02829

  1   321     -5.97396    0.33662
  1   322     -5.95444    0.31989
  1   323     -5.92256    0.28943
  1   324     -5.89233    0.25771



Forces in eV/Ang:
  0 O    -0.00000    0.00818    0.80518
  1 Mo    0.00000   -0.02447   -3.09075
  2 Mo    0.00000   -0.00322    2.34339
  3 O     2.46438    0.00047   -0.42240
  4 O    -2.46438    0.00047   -0.42240
  5 O     0.00000   -0.01375    2.33960
  6 O    -0.00000    0.00289   -3.02476
  7 Mo    0.00000   -0.16985   -0.17515
  8 Mo   -0.00000    0.05889   -0.19046
  9 O     2.62489    0.02081   -0.24553
 10 O    -2.62489    0.02081   -0.24553
 11 O     0.00000   -0.02744    2.22283
 12 O    -0.00000    0.01741    0.03567
 13 Mo    0.00000   -0.10235    0.01654
 14 Mo   -0.00000    0.02386    0.00038
 15 O    -0.00353   -0.00444    0.00686
 16 O     0.00353   -0.00444    0.00686
 17 O     0.00000   -0.13038    0.17084
 18 O    -0.00000    0.00344   -0.03422
 19 Mo    0.00000   -0.01888    0.32493
 20 Mo   -0.00000    0.08806   -0.61924
 21 O    -0.11835    0.13763    0.13498
 22 O     0.11835    0.13763    0.13498
 23 O     0.00000   -0.00873   -0.32743
 24 O     0.00000   -0.00213    0.80149
 25 Mo    0.00000   -0.01220   -3.12878
 26 Mo    0.00000   -0.00175    2.35634
 27 O     2.46856   -0.00012   -0.42377
 28 O    -2.46856   -0.00012   -0.42377
 29 O    -0.00000    0.00738    2.32350
 30 O     0.00000   -0.01879   -3.00961
 31 Mo   -0.00000    0.26223   -0.09256
 32 Mo    0.00000   -0.01426   -0.00500
 33 O     2.61241   -0.02720   -0.26583
 34 O    -2.61241   -0.02720   -0.26583
 35 O    -0.00000    0.03492    2.21605
 36 O     0.00000   -0.02076    0.05958
 37 Mo    0.00000    0.00375   -0.00173
 38 Mo    0.00000   -0.00995    0.02582
 39 O     0.00663   -0.00973    0.00938
 40 O    -0.00663   -0.00973    0.00938
 41 O     0.00000   -0.07904    0.54384
 42 O    -0.00000    0.00518   -0.07222
 43 Mo    0.00000   -0.00719    0.19816
 44 Mo    0.00000   -0.03090   -0.95658
 45 O     0.09541   -0.07979   -0.15823
 46 O    -0.09541   -0.07979   -0.15823
 47 O    -0.00000    0.07707   -0.13833
 48 O     0.00000   -0.00307    0.79077
 49 Mo   -0.00000    0.02245   -3.11462
 50 Mo   -0.00000    0.00461    2.33685
 51 O     2.46418   -0.00005   -0.42525
 52 O    -2.46418   -0.00005   -0.42525
 53 O    -0.00000    0.02274    2.33682
 54 O    -0.00000    0.00609   -3.00288
 55 Mo    0.00000   -0.03229    0.12607
 56 Mo    0.00000   -0.02272   -0.06376
 57 O     2.60154    0.02850   -0.27319
 58 O    -2.60154    0.02850   -0.27319
 59 O     0.00000   -0.06418    2.45671
 60 O     0.00000   -0.01362    0.03853
 61 Mo   -0.00000    0.13643   -0.02118
 62 Mo    0.00000   -0.01106   -0.02180
 63 O     0.00498    0.00168    0.00702
 64 O    -0.00498    0.00168    0.00702
 65 O    -0.00000    0.09042   -0.09069
 66 O     0.00000    0.00474   -0.00267
 67 Mo    0.00000   -0.02216    0.36762
 68 Mo   -0.00000    0.07276    0.34670
 69 O    -0.03317   -0.04234    0.03317
 70 O     0.03317   -0.04234    0.03317
 71 O     0.00000   -0.06008   -0.27440
 72 O     0.00000   -0.38339    0.31124
 73 N    -0.00000    0.42690   -0.08361
 74 O     0.00000   -0.24780    0.07751
 75 N    -0.00000    0.15602    0.06946

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.420029   26.699393    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.275531   25.482474    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.782376   24.939669    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.391497   24.739313    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:20:30  -2.28   +inf  -638.803999    4      1      
iter:   2  16:22:48  -2.95  -2.95  -638.926357    4      1      
iter:   3  16:25:04  -3.33  -2.50  -638.844843    3      1      
iter:   4  16:27:22  -3.69  -2.75  -638.780815    3      1      
iter:   5  16:29:38  -3.88  -3.65  -638.777577    3      1      
iter:   6  16:31:57  -4.05  -3.73  -638.778584    3      1      
iter:   7  16:34:14  -4.42  -3.77  -638.776830    2      1      
iter:   8  16:36:31  -4.56  -3.83  -638.777814    2      1      
iter:   9  16:38:48  -4.66  -4.11  -638.777145    3      1      
iter:  10  16:41:05  -5.00  -4.08  -638.778407    2      1      
iter:  11  16:43:22  -5.19  -3.92  -638.776816    3      1      
iter:  12  16:45:39  -5.45  -3.88  -638.777474    3      1      
iter:  13  16:47:56  -5.80  -4.47  -638.777664    2      1      
iter:  14  16:50:12  -6.14  -4.52  -638.777427    2      1      
iter:  15  16:52:28  -6.35  -4.64  -638.777736    2      1      
iter:  16  16:54:44  -6.46  -4.55  -638.777485    2      1      
iter:  17  16:57:01  -6.73  -4.91  -638.777557    2      1      
iter:  18  16:59:17  -7.11  -4.83  -638.777411    2      1      
iter:  19  17:01:35  -7.32  -4.72  -638.777463    2      1      
iter:  20  17:03:52  -7.49  -4.95  -638.777508    2      1      

Converged after 20 iterations.

Dipole moment: (-59.249274, -45.046652, -1.042093) |e|*Ang

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

Kinetic:       +211.005499
Potential:     -419.135939
External:        +0.000000
XC:            -443.469482
Entropy (-ST):   -1.274815
Local:          +13.459822
--------------------------
Free energy:   -639.414915
Extrapolated:  -638.777508

Fermi level: -5.86023

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.73059    0.04773
  0   322     -5.71639    0.04262
  0   323     -5.67118    0.02915
  0   324     -5.66772    0.02829

  1   321     -5.97403    0.33658
  1   322     -5.95471    0.32003
  1   323     -5.92268    0.28944
  1   324     -5.89169    0.25689



Forces in eV/Ang:
  0 O    -0.00000    0.00814    0.80496
  1 Mo    0.00000   -0.02453   -3.09079
  2 Mo    0.00000   -0.00322    2.34383
  3 O     2.46492    0.00047   -0.42226
  4 O    -2.46492    0.00047   -0.42226
  5 O     0.00000   -0.01382    2.33995
  6 O    -0.00000    0.00289   -3.02457
  7 Mo    0.00000   -0.16983   -0.17482
  8 Mo   -0.00000    0.05890   -0.19013
  9 O     2.62497    0.02078   -0.24537
 10 O    -2.62497    0.02078   -0.24537
 11 O     0.00000   -0.02741    2.22295
 12 O    -0.00000    0.01750    0.03586
 13 Mo    0.00000   -0.10312    0.01803
 14 Mo   -0.00000    0.02353    0.00064
 15 O    -0.00369   -0.00441    0.00695
 16 O     0.00369   -0.00441    0.00695
 17 O     0.00000   -0.13176    0.17942
 18 O    -0.00000    0.00358   -0.03520
 19 Mo    0.00000   -0.01906    0.32500
 20 Mo   -0.00000    0.09200   -0.65107
 21 O    -0.11813    0.13726    0.13715
 22 O     0.11813    0.13726    0.13715
 23 O     0.00000   -0.00964   -0.32600
 24 O     0.00000   -0.00215    0.80116
 25 Mo    0.00000   -0.01196   -3.12875
 26 Mo    0.00000   -0.00175    2.35680
 27 O     2.46910   -0.00012   -0.42363
 28 O    -2.46910   -0.00012   -0.42363
 29 O    -0.00000    0.00735    2.32395
 30 O     0.00000   -0.01879   -3.00942
 31 Mo   -0.00000    0.26218   -0.09220
 32 Mo    0.00000   -0.01426   -0.00518
 33 O     2.61256   -0.02721   -0.26565
 34 O    -2.61256   -0.02721   -0.26565
 35 O    -0.00000    0.03491    2.21593
 36 O     0.00000   -0.02122    0.06029
 37 Mo    0.00000    0.00636   -0.00207
 38 Mo    0.00000   -0.00988    0.02624
 39 O     0.00634   -0.00969    0.00940
 40 O    -0.00634   -0.00969    0.00940
 41 O     0.00000   -0.08051    0.54026
 42 O    -0.00000    0.00493   -0.07226
 43 Mo    0.00000   -0.00553    0.19762
 44 Mo    0.00000   -0.02591   -0.95043
 45 O     0.09046   -0.08174   -0.15256
 46 O    -0.09046   -0.08174   -0.15256
 47 O    -0.00000    0.07676   -0.13830
 48 O     0.00000   -0.00304    0.79053
 49 Mo   -0.00000    0.02228   -3.11460
 50 Mo   -0.00000    0.00460    2.33731
 51 O     2.46471   -0.00005   -0.42511
 52 O    -2.46471   -0.00005   -0.42511
 53 O    -0.00000    0.02281    2.33721
 54 O    -0.00000    0.00609   -3.00271
 55 Mo    0.00000   -0.03226    0.12639
 56 Mo    0.00000   -0.02269   -0.06378
 57 O     2.60168    0.02851   -0.27300
 58 O    -2.60168    0.02851   -0.27300
 59 O     0.00000   -0.06419    2.45669
 60 O     0.00000   -0.01343    0.03893
 61 Mo   -0.00000    0.13587   -0.02057
 62 Mo    0.00000   -0.01107   -0.02137
 63 O     0.00465    0.00178    0.00686
 64 O    -0.00465    0.00178    0.00686
 65 O    -0.00000    0.09073   -0.09036
 66 O     0.00000    0.00541   -0.00281
 67 Mo    0.00000   -0.01917    0.37004
 68 Mo   -0.00000    0.06658    0.34503
 69 O    -0.02900   -0.04157    0.02580
 70 O     0.02900   -0.04157    0.02580
 71 O     0.00000   -0.06150   -0.27509
 72 O     0.00000   -0.41383    0.29919
 73 N    -0.00000    0.54507   -0.03739
 74 O     0.00000   -0.23672    0.08193
 75 N    -0.00000    0.08838    0.04009

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.451414   26.712138    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.293463   25.498420    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.792794   24.937654    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.402039   24.744833    ( 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  17:09:24  -2.35   +inf  -638.814786    3      1      
iter:   2  17:11:41  -2.90  -2.86  -639.362294    3      1      
iter:   3  17:13:58  -3.32  -2.19  -638.796191    3      1      
iter:   4  17:16:15  -3.71  -2.96  -638.778529    3      1      
iter:   5  17:18:32  -4.06  -3.55  -638.775665    3      1      
iter:   6  17:20:50  -3.98  -3.83  -638.775163    3      1      
iter:   7  17:23:06  -4.38  -3.76  -638.773493    2      1      
iter:   8  17:25:23  -4.50  -3.88  -638.774847    3      1      
iter:   9  17:27:40  -4.60  -3.96  -638.773743    3      1      
iter:  10  17:29:56  -5.01  -3.82  -638.774339    3      1      
iter:  11  17:32:14  -5.21  -4.10  -638.774031    3      1      
iter:  12  17:34:31  -5.28  -4.29  -638.774060    2      1      
iter:  13  17:36:48  -5.72  -4.62  -638.773989    2      1      
iter:  14  17:39:04  -6.06  -4.57  -638.774548    2      1      
iter:  15  17:41:21  -6.41  -4.30  -638.773989    2      1      
iter:  16  17:43:38  -6.68  -4.62  -638.774088    2      1      
iter:  17  17:45:54  -6.71  -4.87  -638.774246    2      1      
iter:  18  17:48:13  -6.98  -4.62  -638.774109    2      1      
iter:  19  17:50:29  -7.23  -4.91  -638.774112    2      1      
iter:  20  17:52:45  -7.45  -5.11  -638.774240    2      1      

Converged after 20 iterations.

Dipole moment: (-59.249243, -45.054520, -1.042763) |e|*Ang

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

Kinetic:       +211.200085
Potential:     -419.288185
External:        +0.000000
XC:            -443.509361
Entropy (-ST):   -1.274742
Local:          +13.460591
--------------------------
Free energy:   -639.411612
Extrapolated:  -638.774240

Fermi level: -5.86109

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.73096    0.04755
  0   322     -5.71712    0.04258
  0   323     -5.67231    0.02922
  0   324     -5.66856    0.02828

  1   321     -5.97507    0.33673
  1   322     -5.95532    0.31981
  1   323     -5.92394    0.28984
  1   324     -5.89244    0.25678



Forces in eV/Ang:
  0 O    -0.00000    0.00814    0.80578
  1 Mo    0.00000   -0.02455   -3.09070
  2 Mo    0.00000   -0.00319    2.34356
  3 O     2.46405    0.00047   -0.42231
  4 O    -2.46405    0.00047   -0.42231
  5 O     0.00000   -0.01381    2.33948
  6 O    -0.00000    0.00293   -3.02501
  7 Mo    0.00000   -0.16984   -0.17564
  8 Mo   -0.00000    0.05890   -0.19102
  9 O     2.62475    0.02077   -0.24568
 10 O    -2.62475    0.02077   -0.24568
 11 O     0.00000   -0.02732    2.22307
 12 O    -0.00000    0.01757    0.03593
 13 Mo    0.00000   -0.10429    0.01814
 14 Mo   -0.00000    0.02332    0.00018
 15 O    -0.00346   -0.00428    0.00675
 16 O     0.00346   -0.00428    0.00675
 17 O     0.00000   -0.13186    0.18502
 18 O    -0.00000    0.00399   -0.03561
 19 Mo    0.00000   -0.02030    0.32341
 20 Mo   -0.00000    0.09611   -0.67429
 21 O    -0.11786    0.13738    0.13726
 22 O     0.11786    0.13738    0.13726
 23 O     0.00000   -0.01036   -0.32507
 24 O     0.00000   -0.00217    0.80192
 25 Mo    0.00000   -0.01181   -3.12862
 26 Mo    0.00000   -0.00176    2.35655
 27 O     2.46823   -0.00012   -0.42369
 28 O    -2.46823   -0.00012   -0.42369
 29 O    -0.00000    0.00733    2.32354
 30 O     0.00000   -0.01869   -3.00992
 31 Mo   -0.00000    0.26217   -0.09300
 32 Mo    0.00000   -0.01427   -0.00644
 33 O     2.61237   -0.02720   -0.26593
 34 O    -2.61237   -0.02720   -0.26593
 35 O    -0.00000    0.03491    2.21576
 36 O     0.00000   -0.02162    0.06081
 37 Mo    0.00000    0.00795   -0.00335
 38 Mo    0.00000   -0.00974    0.02547
 39 O     0.00660   -0.00965    0.00948
 40 O    -0.00660   -0.00965    0.00948
 41 O     0.00000   -0.08176    0.54012
 42 O    -0.00000    0.00444   -0.07149
 43 Mo    0.00000   -0.00277    0.19522
 44 Mo    0.00000   -0.01899   -0.91991
 45 O     0.08370   -0.08183   -0.14347
 46 O    -0.08370   -0.08183   -0.14347
 47 O    -0.00000    0.07579   -0.13858
 48 O     0.00000   -0.00304    0.79135
 49 Mo   -0.00000    0.02218   -3.11445
 50 Mo   -0.00000    0.00460    2.33706
 51 O     2.46384   -0.00006   -0.42517
 52 O    -2.46384   -0.00006   -0.42517
 53 O    -0.00000    0.02281    2.33676
 54 O    -0.00000    0.00599   -3.00316
 55 Mo    0.00000   -0.03226    0.12558
 56 Mo    0.00000   -0.02263   -0.06493
 57 O     2.60144    0.02851   -0.27329
 58 O    -2.60144    0.02851   -0.27329
 59 O     0.00000   -0.06421    2.45654
 60 O     0.00000   -0.01318    0.03928
 61 Mo   -0.00000    0.13635   -0.02105
 62 Mo    0.00000   -0.01126   -0.02190
 63 O     0.00498    0.00170    0.00683
 64 O    -0.00498    0.00170    0.00683
 65 O    -0.00000    0.09158   -0.09116
 66 O     0.00000    0.00611   -0.00238
 67 Mo    0.00000   -0.01673    0.37063
 68 Mo   -0.00000    0.05875    0.34580
 69 O    -0.02510   -0.04223    0.01930
 70 O     0.02510   -0.04223    0.01930
 71 O     0.00000   -0.06254   -0.27658
 72 O     0.00000   -0.37412    0.42928
 73 N    -0.00000    0.54039   -0.12759
 74 O     0.00000   -0.23567    0.08209
 75 N    -0.00000    0.08588   -0.00339

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.474806   26.722747    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.309521   25.510213    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.799309   24.938583    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.411334   24.751216    ( 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  18:00:51  -2.56   +inf  -638.785184    3      1      
iter:   2  18:03:08  -3.14  -2.91  -639.173352    3      1      
iter:   3  18:05:24  -3.50  -2.35  -638.783949    3      1      
iter:   4  18:07:40  -3.99  -3.12  -638.778734    3      1      
iter:   5  18:09:57  -4.10  -3.54  -638.773911    3      1      
iter:   6  18:12:14  -4.13  -3.62  -638.775039    3      1      
iter:   7  18:14:31  -4.43  -3.82  -638.774189    2      1      
iter:   8  18:16:48  -4.79  -4.11  -638.773775    2      1      
iter:   9  18:19:04  -4.96  -3.98  -638.774966    2      1      
iter:  10  18:21:21  -5.27  -4.10  -638.773882    2      1      
iter:  11  18:23:38  -5.36  -4.02  -638.774498    2      1      
iter:  12  18:25:55  -5.45  -4.16  -638.774173    3      1      
iter:  13  18:28:12  -5.80  -4.37  -638.774303    2      1      
iter:  14  18:30:29  -6.27  -4.71  -638.774147    2      1      
iter:  15  18:32:45  -6.34  -4.66  -638.774715    2      1      
iter:  16  18:35:02  -6.52  -4.30  -638.774261    2      1      
iter:  17  18:37:18  -7.04  -4.94  -638.774218    2      1      
iter:  18  18:39:35  -7.07  -4.91  -638.774280    2      1      
iter:  19  18:41:53  -7.12  -5.15  -638.774170    2      1      
iter:  20  18:44:11  -7.54  -4.72  -638.774270    2      1      

Converged after 20 iterations.

Dipole moment: (-59.249251, -45.057239, -1.049992) |e|*Ang

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

Kinetic:       +211.313606
Potential:     -419.360767
External:        +0.000000
XC:            -443.552262
Entropy (-ST):   -1.275811
Local:          +13.463060
--------------------------
Free energy:   -639.412176
Extrapolated:  -638.774270

Fermi level: -5.86756

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.73794    0.04773
  0   322     -5.72387    0.04267
  0   323     -5.67857    0.02917
  0   324     -5.67499    0.02827

  1   321     -5.98151    0.33671
  1   322     -5.96195    0.31995
  1   323     -5.93006    0.28950
  1   324     -5.89899    0.25687



Forces in eV/Ang:
  0 O    -0.00000    0.00810    0.80566
  1 Mo    0.00000   -0.02455   -3.08988
  2 Mo    0.00000   -0.00321    2.34517
  3 O     2.46492    0.00047   -0.42178
  4 O    -2.46492    0.00047   -0.42178
  5 O     0.00000   -0.01384    2.34018
  6 O    -0.00000    0.00290   -3.02399
  7 Mo    0.00000   -0.16981   -0.17494
  8 Mo   -0.00000    0.05891   -0.19036
  9 O     2.62470    0.02075   -0.24534
 10 O    -2.62470    0.02075   -0.24534
 11 O     0.00000   -0.02738    2.22272
 12 O    -0.00000    0.01770    0.03592
 13 Mo    0.00000   -0.10542    0.01816
 14 Mo   -0.00000    0.02309   -0.00061
 15 O    -0.00387   -0.00424    0.00634
 16 O     0.00387   -0.00424    0.00634
 17 O     0.00000   -0.13100    0.18651
 18 O    -0.00000    0.00443   -0.03671
 19 Mo    0.00000   -0.02044    0.32479
 20 Mo   -0.00000    0.10048   -0.68155
 21 O    -0.11850    0.13728    0.13720
 22 O     0.11850    0.13728    0.13720
 23 O     0.00000   -0.01132   -0.32583
 24 O     0.00000   -0.00218    0.80176
 25 Mo    0.00000   -0.01176   -3.12775
 26 Mo    0.00000   -0.00176    2.35819
 27 O     2.46915   -0.00015   -0.42316
 28 O    -2.46915   -0.00015   -0.42316
 29 O    -0.00000    0.00731    2.32425
 30 O     0.00000   -0.01875   -3.00887
 31 Mo   -0.00000    0.26210   -0.09223
 32 Mo    0.00000   -0.01435   -0.00591
 33 O     2.61231   -0.02720   -0.26556
 34 O    -2.61231   -0.02720   -0.26556
 35 O    -0.00000    0.03487    2.21501
 36 O     0.00000   -0.02196    0.06101
 37 Mo   -0.00000    0.00876   -0.00367
 38 Mo    0.00000   -0.00965    0.02582
 39 O     0.00628   -0.00981    0.00903
 40 O    -0.00628   -0.00981    0.00903
 41 O     0.00000   -0.08287    0.54188
 42 O    -0.00000    0.00431   -0.07302
 43 Mo    0.00000   -0.00144    0.19464
 44 Mo    0.00000   -0.02299   -0.87494
 45 O     0.07544   -0.08039   -0.13194
 46 O    -0.07544   -0.08039   -0.13194
 47 O    -0.00000    0.07557   -0.13901
 48 O     0.00000   -0.00301    0.79121
 49 Mo   -0.00000    0.02217   -3.11358
 50 Mo   -0.00000    0.00464    2.33865
 51 O     2.46476   -0.00004   -0.42464
 52 O    -2.46476   -0.00004   -0.42464
 53 O    -0.00000    0.02284    2.33745
 54 O    -0.00000    0.00610   -3.00207
 55 Mo    0.00000   -0.03226    0.12625
 56 Mo    0.00000   -0.02256   -0.06466
 57 O     2.60136    0.02854   -0.27291
 58 O    -2.60136    0.02854   -0.27291
 59 O     0.00000   -0.06415    2.45613
 60 O     0.00000   -0.01302    0.03955
 61 Mo   -0.00000    0.13727   -0.02100
 62 Mo    0.00000   -0.01112   -0.02190
 63 O     0.00461    0.00188    0.00610
 64 O    -0.00461    0.00188    0.00610
 65 O    -0.00000    0.09189   -0.09249
 66 O     0.00000    0.00636   -0.00304
 67 Mo    0.00000   -0.01473    0.37281
 68 Mo   -0.00000    0.05358    0.34771
 69 O    -0.02352   -0.04359    0.01785
 70 O     0.02352   -0.04359    0.01785
 71 O     0.00000   -0.06357   -0.27829
 72 O     0.00000   -0.39073    0.47938
 73 N    -0.00000    0.40114   -0.19661
 74 O     0.00000   -0.18977    0.08095
 75 N    -0.00000    0.08963   -0.07706

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.491834   26.736303    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.326464   25.522435    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.804060   24.941668    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.420541   24.759909    ( 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  18:56:47  -2.60   +inf  -638.792560    3      1      
iter:   2  18:59:04  -3.28  -3.18  -638.890018    3      1      
iter:   3  19:01:20  -3.66  -2.53  -638.788318    3      1      
iter:   4  19:03:37  -3.98  -3.24  -638.784036    3      1      
iter:   5  19:05:53  -4.03  -3.30  -638.776190    3      1      
iter:   6  19:08:10  -4.49  -3.69  -638.777595    3      1      
iter:   7  19:10:27  -4.19  -3.81  -638.775788    2      1      
iter:   8  19:12:44  -4.65  -3.95  -638.777082    2      1      
iter:   9  19:15:00  -4.99  -4.00  -638.775777    3      1      
iter:  10  19:17:18  -5.10  -4.02  -638.776136    2      1      
iter:  11  19:19:34  -5.37  -4.30  -638.776253    3      1      
iter:  12  19:21:51  -5.71  -4.29  -638.776315    2      1      
iter:  13  19:24:10  -6.04  -4.61  -638.776138    2      1      
iter:  14  19:26:27  -6.11  -4.58  -638.776718    2      1      
iter:  15  19:28:43  -6.52  -4.29  -638.776274    2      1      
iter:  16  19:31:00  -6.68  -4.82  -638.776173    2      1      
iter:  17  19:33:16  -6.78  -4.78  -638.776273    2      1      
iter:  18  19:35:33  -7.01  -5.01  -638.776231    2      1      
iter:  19  19:37:50  -7.25  -4.89  -638.776144    2      1      
iter:  20  19:40:08  -7.51  -4.74  -638.776296    2      1      

Converged after 20 iterations.

Dipole moment: (-59.249333, -45.055913, -1.063427) |e|*Ang

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

Kinetic:       +211.226545
Potential:     -419.264064
External:        +0.000000
XC:            -443.566490
Entropy (-ST):   -1.277623
Local:          +13.466526
--------------------------
Free energy:   -639.415107
Extrapolated:  -638.776296

Fermi level: -5.88069

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.75091    0.04768
  0   322     -5.73751    0.04285
  0   323     -5.69155    0.02913
  0   324     -5.68799    0.02824

  1   321     -5.99496    0.33697
  1   322     -5.97511    0.31998
  1   323     -5.94323    0.28954
  1   324     -5.91282    0.25762



Forces in eV/Ang:
  0 O    -0.00000    0.00811    0.80624
  1 Mo    0.00000   -0.02456   -3.09106
  2 Mo    0.00000   -0.00320    2.34410
  3 O     2.46448    0.00046   -0.42206
  4 O    -2.46448    0.00046   -0.42206
  5 O     0.00000   -0.01382    2.34002
  6 O    -0.00000    0.00292   -3.02468
  7 Mo    0.00000   -0.16977   -0.17508
  8 Mo   -0.00000    0.05892   -0.19086
  9 O     2.62494    0.02073   -0.24546
 10 O    -2.62494    0.02073   -0.24546
 11 O     0.00000   -0.02738    2.22299
 12 O    -0.00000    0.01784    0.03634
 13 Mo    0.00000   -0.10692    0.01856
 14 Mo   -0.00000    0.02321   -0.00061
 15 O    -0.00366   -0.00421    0.00647
 16 O     0.00366   -0.00421    0.00647
 17 O     0.00000   -0.12911    0.18680
 18 O    -0.00000    0.00505   -0.03628
 19 Mo    0.00000   -0.02046    0.32890
 20 Mo   -0.00000    0.10317   -0.67997
 21 O    -0.11982    0.13736    0.13699
 22 O     0.11982    0.13736    0.13699
 23 O     0.00000   -0.01282   -0.32889
 24 O     0.00000   -0.00219    0.80238
 25 Mo    0.00000   -0.01178   -3.12896
 26 Mo    0.00000   -0.00173    2.35710
 27 O     2.46873   -0.00013   -0.42345
 28 O    -2.46873   -0.00013   -0.42345
 29 O    -0.00000    0.00731    2.32400
 30 O     0.00000   -0.01871   -3.00964
 31 Mo   -0.00000    0.26208   -0.09219
 32 Mo    0.00000   -0.01446   -0.00628
 33 O     2.61249   -0.02715   -0.26570
 34 O    -2.61249   -0.02715   -0.26570
 35 O    -0.00000    0.03484    2.21528
 36 O     0.00000   -0.02225    0.06141
 37 Mo   -0.00000    0.00881   -0.00351
 38 Mo    0.00000   -0.00940    0.02653
 39 O     0.00666   -0.00984    0.00937
 40 O    -0.00666   -0.00984    0.00937
 41 O     0.00000   -0.08344    0.54798
 42 O    -0.00000    0.00407   -0.07435
 43 Mo    0.00000   -0.00017    0.19615
 44 Mo    0.00000   -0.03730   -0.80127
 45 O     0.06531   -0.07702   -0.11609
 46 O    -0.06531   -0.07702   -0.11609
 47 O    -0.00000    0.07578   -0.14010
 48 O     0.00000   -0.00305    0.79180
 49 Mo   -0.00000    0.02225   -3.11477
 50 Mo   -0.00000    0.00463    2.33753
 51 O     2.46431   -0.00007   -0.42493
 52 O    -2.46431   -0.00007   -0.42493
 53 O    -0.00000    0.02279    2.33723
 54 O    -0.00000    0.00609   -3.00269
 55 Mo    0.00000   -0.03232    0.12625
 56 Mo    0.00000   -0.02246   -0.06538
 57 O     2.60148    0.02855   -0.27304
 58 O    -2.60148    0.02855   -0.27304
 59 O     0.00000   -0.06414    2.45656
 60 O     0.00000   -0.01287    0.04033
 61 Mo   -0.00000    0.13895   -0.02069
 62 Mo    0.00000   -0.01145   -0.02174
 63 O     0.00484    0.00186    0.00632
 64 O    -0.00484    0.00186    0.00632
 65 O    -0.00000    0.09207   -0.09387
 66 O     0.00000    0.00645   -0.00301
 67 Mo    0.00000   -0.01332    0.37719
 68 Mo   -0.00000    0.04895    0.35365
 69 O    -0.02427   -0.04629    0.01987
 70 O     0.02427   -0.04629    0.01987
 71 O     0.00000   -0.06451   -0.28070
 72 O     0.00000   -0.31488    0.44469
 73 N    -0.00000    0.31227   -0.15800
 74 O     0.00000   -0.09619    0.07046
 75 N    -0.00000    0.11904   -0.19657

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.507922   26.748104    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.343246   25.533586    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.809400   24.945188    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.430618   24.767530    ( 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  19:55:08  -2.64   +inf  -638.784630    3      1      
iter:   2  19:57:25  -3.39  -3.29  -638.794904    3      1      
iter:   3  19:59:42  -3.79  -2.91  -638.805658    3      1      
iter:   4  20:01:58  -4.19  -2.96  -638.780108    3      1      
iter:   5  20:04:15  -4.14  -3.54  -638.775845    3      1      
iter:   6  20:06:32  -4.32  -3.82  -638.777166    2      1      
iter:   7  20:08:49  -4.25  -3.84  -638.775530    2      1      
iter:   8  20:11:05  -4.82  -3.97  -638.776300    2      1      
iter:   9  20:13:22  -5.12  -4.24  -638.777234    3      1      
iter:  10  20:15:39  -5.32  -3.88  -638.776171    3      1      
iter:  11  20:17:56  -5.54  -4.34  -638.776684    2      1      
iter:  12  20:20:13  -5.86  -4.26  -638.775948    2      1      
iter:  13  20:22:29  -6.08  -4.45  -638.776042    2      1      
iter:  14  20:24:46  -6.36  -4.79  -638.776007    2      1      
iter:  15  20:27:02  -6.49  -4.76  -638.775984    2      1      
iter:  16  20:29:19  -6.78  -4.73  -638.776265    2      1      
iter:  17  20:31:35  -7.14  -4.61  -638.776050    2      1      
iter:  18  20:33:53  -7.40  -4.87  -638.776207    2      1      
iter:  19  20:36:09  -7.35  -4.90  -638.776145    2      1      
iter:  20  20:38:28  -7.39  -5.25  -638.776127    2      1      
iter:  21  20:40:45  -7.54  -5.27  -638.776123    2      1      

Converged after 21 iterations.

Dipole moment: (-59.249390, -45.056072, -1.073124) |e|*Ang

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

Kinetic:       +211.213405
Potential:     -419.221906
External:        +0.000000
XC:            -443.596249
Entropy (-ST):   -1.279707
Local:          +13.468480
--------------------------
Free energy:   -639.415977
Extrapolated:  -638.776123

Fermi level: -5.88991

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.76021    0.04770
  0   322     -5.74725    0.04303
  0   323     -5.70065    0.02910
  0   324     -5.69712    0.02822

  1   321     -6.00443    0.33717
  1   322     -5.98440    0.32004
  1   323     -5.95238    0.28946
  1   324     -5.92262    0.25824



Forces in eV/Ang:
  0 O    -0.00000    0.00812    0.80656
  1 Mo    0.00000   -0.02457   -3.09109
  2 Mo    0.00000   -0.00319    2.34451
  3 O     2.46462    0.00045   -0.42185
  4 O    -2.46462    0.00045   -0.42185
  5 O     0.00000   -0.01381    2.34018
  6 O    -0.00000    0.00293   -3.02470
  7 Mo    0.00000   -0.16975   -0.17508
  8 Mo   -0.00000    0.05894   -0.19106
  9 O     2.62497    0.02070   -0.24530
 10 O    -2.62497    0.02070   -0.24530
 11 O     0.00000   -0.02739    2.22326
 12 O    -0.00000    0.01796    0.03675
 13 Mo    0.00000   -0.10837    0.01881
 14 Mo   -0.00000    0.02315   -0.00083
 15 O    -0.00369   -0.00412    0.00667
 16 O     0.00369   -0.00412    0.00667
 17 O     0.00000   -0.12744    0.18634
 18 O    -0.00000    0.00547   -0.03659
 19 Mo    0.00000   -0.02078    0.33174
 20 Mo   -0.00000    0.10790   -0.67600
 21 O    -0.12066    0.13728    0.13680
 22 O     0.12066    0.13728    0.13680
 23 O     0.00000   -0.01404   -0.33048
 24 O     0.00000   -0.00221    0.80271
 25 Mo    0.00000   -0.01180   -3.12900
 26 Mo    0.00000   -0.00172    2.35754
 27 O     2.46889   -0.00013   -0.42325
 28 O    -2.46889   -0.00013   -0.42325
 29 O    -0.00000    0.00731    2.32410
 30 O     0.00000   -0.01869   -3.00967
 31 Mo   -0.00000    0.26206   -0.09206
 32 Mo    0.00000   -0.01457   -0.00643
 33 O     2.61247   -0.02711   -0.26553
 34 O    -2.61247   -0.02711   -0.26553
 35 O    -0.00000    0.03482    2.21518
 36 O     0.00000   -0.02256    0.06193
 37 Mo   -0.00000    0.00910   -0.00335
 38 Mo    0.00000   -0.00920    0.02728
 39 O     0.00688   -0.01000    0.00969
 40 O    -0.00688   -0.01000    0.00969
 41 O     0.00000   -0.08454    0.55256
 42 O    -0.00000    0.00412   -0.07581
 43 Mo    0.00000    0.00137    0.19676
 44 Mo    0.00000   -0.04417   -0.74451
 45 O     0.05527   -0.07443   -0.10038
 46 O    -0.05527   -0.07443   -0.10038
 47 O    -0.00000    0.07575   -0.14096
 48 O     0.00000   -0.00306    0.79211
 49 Mo   -0.00000    0.02231   -3.11478
 50 Mo   -0.00000    0.00464    2.33793
 51 O     2.46446   -0.00008   -0.42473
 52 O    -2.46446   -0.00008   -0.42473
 53 O    -0.00000    0.02276    2.33739
 54 O    -0.00000    0.00610   -3.00262
 55 Mo    0.00000   -0.03236    0.12626
 56 Mo    0.00000   -0.02236   -0.06593
 57 O     2.60141    0.02856   -0.27287
 58 O    -2.60141    0.02856   -0.27287
 59 O     0.00000   -0.06413    2.45672
 60 O     0.00000   -0.01272    0.04121
 61 Mo   -0.00000    0.14066   -0.02040
 62 Mo    0.00000   -0.01157   -0.02148
 63 O     0.00501    0.00194    0.00648
 64 O    -0.00501    0.00194    0.00648
 65 O    -0.00000    0.09221   -0.09555
 66 O     0.00000    0.00654   -0.00325
 67 Mo    0.00000   -0.01163    0.38027
 68 Mo   -0.00000    0.04415    0.35979
 69 O    -0.02401   -0.04859    0.02220
 70 O     0.02401   -0.04859    0.02220
 71 O     0.00000   -0.06526   -0.28286
 72 O     0.00000   -0.26615    0.45042
 73 N    -0.00000    0.11730   -0.18476
 74 O    -0.00000    0.01094    0.06094
 75 N    -0.00000    0.08134   -0.33125

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.517088   26.762022    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.358897   25.543956    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.813059   24.951120    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.439552   24.774662    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:51:03  -2.70   +inf  -638.806683    3      1      
iter:   2  20:53:21  -3.20  -3.00  -639.039259    3      1      
iter:   3  20:55:37  -3.58  -2.36  -638.806968    3      1      
iter:   4  20:57:54  -3.96  -2.96  -638.787156    3      1      
iter:   5  21:00:10  -4.09  -3.26  -638.776130    3      1      
iter:   6  21:02:27  -4.34  -3.75  -638.777301    2      1      
iter:   7  21:04:45  -4.26  -3.82  -638.775342    2      1      
iter:   8  21:07:02  -4.49  -3.84  -638.776892    2      1      
iter:   9  21:09:19  -4.86  -4.04  -638.775651    3      1      
iter:  10  21:11:35  -5.18  -4.03  -638.776519    2      1      
iter:  11  21:13:52  -5.39  -4.36  -638.776417    2      1      
iter:  12  21:16:10  -5.65  -4.45  -638.775982    2      1      
iter:  13  21:18:26  -5.95  -4.51  -638.776029    2      1      
iter:  14  21:20:44  -6.30  -4.65  -638.776419    2      1      
iter:  15  21:23:00  -6.66  -4.43  -638.775969    2      1      
iter:  16  21:25:17  -6.82  -4.67  -638.776176    2      1      
iter:  17  21:27:33  -6.67  -4.95  -638.776240    2      1      
iter:  18  21:29:51  -7.14  -4.84  -638.776109    2      1      
iter:  19  21:32:07  -7.43  -5.16  -638.776129    2      1      

Converged after 19 iterations.

Dipole moment: (-59.249471, -45.053809, -1.086191) |e|*Ang

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

Kinetic:       +210.948010
Potential:     -418.987158
External:        +0.000000
XC:            -443.566171
Entropy (-ST):   -1.282832
Local:          +13.470607
--------------------------
Free energy:   -639.417545
Extrapolated:  -638.776129

Fermi level: -5.90242

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.77278    0.04773
  0   322     -5.76047    0.04328
  0   323     -5.71329    0.02913
  0   324     -5.70956    0.02820

  1   321     -6.01725    0.33742
  1   322     -5.99696    0.32008
  1   323     -5.96478    0.28935
  1   324     -5.93609    0.25928



Forces in eV/Ang:
  0 O    -0.00000    0.00813    0.80707
  1 Mo    0.00000   -0.02457   -3.09147
  2 Mo    0.00000   -0.00320    2.34452
  3 O     2.46466    0.00045   -0.42185
  4 O    -2.46466    0.00045   -0.42185
  5 O     0.00000   -0.01379    2.34017
  6 O    -0.00000    0.00293   -3.02444
  7 Mo    0.00000   -0.16967   -0.17473
  8 Mo   -0.00000    0.05893   -0.19097
  9 O     2.62497    0.02069   -0.24515
 10 O    -2.62497    0.02069   -0.24515
 11 O     0.00000   -0.02741    2.22314
 12 O    -0.00000    0.01813    0.03713
 13 Mo    0.00000   -0.10963    0.01882
 14 Mo   -0.00000    0.02330   -0.00111
 15 O    -0.00363   -0.00407    0.00659
 16 O     0.00363   -0.00407    0.00659
 17 O     0.00000   -0.12546    0.18535
 18 O    -0.00000    0.00601   -0.03633
 19 Mo    0.00000   -0.02104    0.33436
 20 Mo   -0.00000    0.10945   -0.67235
 21 O    -0.12188    0.13748    0.13549
 22 O     0.12188    0.13748    0.13549
 23 O     0.00000   -0.01539   -0.33377
 24 O     0.00000   -0.00222    0.80325
 25 Mo    0.00000   -0.01184   -3.12938
 26 Mo    0.00000   -0.00170    2.35754
 27 O     2.46895   -0.00011   -0.42326
 28 O    -2.46895   -0.00011   -0.42326
 29 O    -0.00000    0.00730    2.32400
 30 O     0.00000   -0.01867   -3.00947
 31 Mo   -0.00000    0.26200   -0.09149
 32 Mo    0.00000   -0.01472   -0.00617
 33 O     2.61240   -0.02707   -0.26540
 34 O    -2.61240   -0.02707   -0.26540
 35 O    -0.00000    0.03479    2.21495
 36 O     0.00000   -0.02279    0.06224
 37 Mo   -0.00000    0.00884   -0.00320
 38 Mo    0.00000   -0.00905    0.02799
 39 O     0.00718   -0.01015    0.00974
 40 O    -0.00718   -0.01015    0.00974
 41 O     0.00000   -0.08533    0.55973
 42 O     0.00000    0.00376   -0.07731
 43 Mo   -0.00000    0.00234    0.19685
 44 Mo    0.00000   -0.04392   -0.69959
 45 O     0.04636   -0.07127   -0.08648
 46 O    -0.04636   -0.07127   -0.08648
 47 O    -0.00000    0.07608   -0.14270
 48 O     0.00000   -0.00308    0.79261
 49 Mo   -0.00000    0.02242   -3.11515
 50 Mo   -0.00000    0.00465    2.33789
 51 O     2.46452   -0.00011   -0.42474
 52 O    -2.46452   -0.00011   -0.42474
 53 O    -0.00000    0.02272    2.33734
 54 O    -0.00000    0.00613   -3.00226
 55 Mo    0.00000   -0.03241    0.12671
 56 Mo    0.00000   -0.02222   -0.06619
 57 O     2.60130    0.02857   -0.27272
 58 O    -2.60130    0.02857   -0.27272
 59 O     0.00000   -0.06411    2.45674
 60 O     0.00000   -0.01267    0.04206
 61 Mo   -0.00000    0.14282   -0.02054
 62 Mo    0.00000   -0.01176   -0.02154
 63 O     0.00521    0.00200    0.00637
 64 O    -0.00521    0.00200    0.00637
 65 O    -0.00000    0.09224   -0.09728
 66 O     0.00000    0.00661   -0.00311
 67 Mo    0.00000   -0.01014    0.38335
 68 Mo   -0.00000    0.04027    0.36532
 69 O    -0.02599   -0.05208    0.02599
 70 O     0.02599   -0.05208    0.02599
 71 O     0.00000   -0.06600   -0.28550
 72 O     0.00000   -0.18137    0.31043
 73 N     0.00000    0.00630   -0.09440
 74 O    -0.00000    0.11911    0.04981
 75 N    -0.00000    0.04375   -0.29354

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.519240   26.777100    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.371183   25.555029    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.814778   24.958948    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.444364   24.782241    ( 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  21:47:00  -2.75   +inf  -638.826649    3      1      
iter:   2  21:49:17  -3.03  -2.86  -639.425297    3      1      
iter:   3  21:51:34  -3.37  -2.16  -638.812115    3      1      
iter:   4  21:53:50  -3.75  -2.91  -638.792071    3      1      
iter:   5  21:56:07  -4.05  -3.12  -638.775283    3      1      
iter:   6  21:58:24  -4.19  -3.77  -638.773869    3      1      
iter:   7  22:00:41  -4.47  -3.89  -638.772293    2      1      
iter:   8  22:02:59  -4.51  -3.72  -638.775058    3      1      
iter:   9  22:05:15  -4.77  -3.82  -638.773178    3      1      
iter:  10  22:07:31  -5.25  -4.22  -638.773183    2      1      
iter:  11  22:09:48  -5.21  -4.26  -638.773078    3      1      
iter:  12  22:12:04  -5.55  -4.25  -638.773378    2      1      
iter:  13  22:14:20  -5.88  -4.48  -638.773063    2      1      
iter:  14  22:16:37  -6.16  -4.57  -638.773462    2      1      
iter:  15  22:18:53  -6.47  -4.48  -638.773196    2      1      
iter:  16  22:21:10  -6.71  -4.81  -638.773170    2      1      
iter:  17  22:23:27  -6.57  -4.88  -638.773298    2      1      
iter:  18  22:25:43  -6.90  -4.80  -638.773119    2      1      
iter:  19  22:28:01  -7.05  -4.72  -638.773198    2      1      
iter:  20  22:30:18  -7.09  -5.06  -638.773294    2      1      
iter:  21  22:32:35  -7.54  -4.93  -638.773158    2      1      

Converged after 21 iterations.

Dipole moment: (-59.249576, -45.050820, -1.100156) |e|*Ang

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

Kinetic:       +210.413794
Potential:     -418.537756
External:        +0.000000
XC:            -443.479120
Entropy (-ST):   -1.287127
Local:          +13.473486
--------------------------
Free energy:   -639.416722
Extrapolated:  -638.773158

Fermi level: -5.91569

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.78626    0.04780
  0   322     -5.77465    0.04359
  0   323     -5.72668    0.02916
  0   324     -5.72278    0.02819

  1   321     -6.03091    0.33774
  1   322     -6.01041    0.32025
  1   323     -5.97787    0.28917
  1   324     -5.95079    0.26082



Forces in eV/Ang:
  0 O    -0.00000    0.00813    0.80743
  1 Mo    0.00000   -0.02457   -3.09168
  2 Mo    0.00000   -0.00321    2.34495
  3 O     2.46495    0.00044   -0.42155
  4 O    -2.46495    0.00044   -0.42155
  5 O     0.00000   -0.01379    2.34061
  6 O    -0.00000    0.00293   -3.02439
  7 Mo    0.00000   -0.16960   -0.17439
  8 Mo   -0.00000    0.05894   -0.19123
  9 O     2.62518    0.02067   -0.24499
 10 O    -2.62518    0.02067   -0.24499
 11 O     0.00000   -0.02746    2.22327
 12 O    -0.00000    0.01834    0.03791
 13 Mo    0.00000   -0.11073    0.01937
 14 Mo   -0.00000    0.02354   -0.00119
 15 O    -0.00366   -0.00407    0.00671
 16 O     0.00366   -0.00407    0.00671
 17 O     0.00000   -0.12362    0.18234
 18 O    -0.00000    0.00635   -0.03641
 19 Mo    0.00000   -0.02086    0.33894
 20 Mo   -0.00000    0.11055   -0.66266
 21 O    -0.12313    0.13768    0.13531
 22 O     0.12313    0.13768    0.13531
 23 O     0.00000   -0.01638   -0.33719
 24 O     0.00000   -0.00223    0.80365
 25 Mo    0.00000   -0.01192   -3.12959
 26 Mo    0.00000   -0.00168    2.35797
 27 O     2.46927   -0.00010   -0.42297
 28 O    -2.46927   -0.00010   -0.42297
 29 O    -0.00000    0.00730    2.32432
 30 O     0.00000   -0.01869   -3.00942
 31 Mo   -0.00000    0.26197   -0.09092
 32 Mo    0.00000   -0.01488   -0.00613
 33 O     2.61249   -0.02703   -0.26527
 34 O    -2.61249   -0.02703   -0.26527
 35 O    -0.00000    0.03474    2.21486
 36 O     0.00000   -0.02301    0.06281
 37 Mo   -0.00000    0.00812   -0.00266
 38 Mo    0.00000   -0.00878    0.02908
 39 O     0.00751   -0.01035    0.00997
 40 O    -0.00751   -0.01035    0.00997
 41 O     0.00000   -0.08503    0.56811
 42 O     0.00000    0.00376   -0.07941
 43 Mo   -0.00000    0.00311    0.20007
 44 Mo    0.00000   -0.05368   -0.60275
 45 O     0.03579   -0.06663   -0.07089
 46 O    -0.03579   -0.06663   -0.07089
 47 O    -0.00000    0.07698   -0.14498
 48 O     0.00000   -0.00310    0.79297
 49 Mo   -0.00000    0.02254   -3.11534
 50 Mo   -0.00000    0.00466    2.33827
 51 O     2.46483   -0.00013   -0.42444
 52 O    -2.46483   -0.00013   -0.42444
 53 O    -0.00000    0.02268    2.33775
 54 O    -0.00000    0.00618   -3.00208
 55 Mo    0.00000   -0.03248    0.12710
 56 Mo    0.00000   -0.02207   -0.06672
 57 O     2.60135    0.02859   -0.27257
 58 O    -2.60135    0.02859   -0.27257
 59 O     0.00000   -0.06408    2.45700
 60 O     0.00000   -0.01266    0.04320
 61 Mo   -0.00000    0.14508   -0.02034
 62 Mo    0.00000   -0.01199   -0.02123
 63 O     0.00540    0.00212    0.00649
 64 O    -0.00540    0.00212    0.00649
 65 O    -0.00000    0.09204   -0.09947
 66 O     0.00000    0.00635   -0.00363
 67 Mo    0.00000   -0.01098    0.38850
 68 Mo   -0.00000    0.03779    0.37466
 69 O    -0.03087   -0.05589    0.03183
 70 O     0.03087   -0.05589    0.03183
 71 O     0.00000   -0.06639   -0.28805
 72 O     0.00000   -0.10060    0.17734
 73 N     0.00000   -0.20211   -0.05862
 74 O    -0.00000    0.18621   -0.01195
 75 N    -0.00000    0.05862   -0.27571

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.517861   26.794158    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.379549   25.567782    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.816693   24.965263    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.446922   24.789999    ( 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  22:41:02  -2.73   +inf  -638.952000    4      1      
iter:   2  22:43:18  -2.54  -2.54  -642.389503    3      1      
iter:   3  22:45:34  -3.03  -1.76  -638.841475    4      1      
iter:   4  22:47:51  -3.19  -2.72  -638.814291    3      1      
iter:   5  22:50:07  -3.82  -2.95  -638.784414    2      1      
iter:   6  22:52:24  -4.14  -3.33  -638.782806    3      1      
iter:   7  22:54:40  -4.08  -3.40  -638.776204    3      1      
iter:   8  22:56:57  -4.03  -3.60  -638.768110    3      1      
iter:   9  22:59:13  -4.69  -3.47  -638.771799    3      1      
iter:  10  23:01:30  -4.81  -3.78  -638.768423    3      1      
iter:  11  23:03:47  -5.14  -3.90  -638.767978    3      1      
iter:  12  23:06:03  -5.36  -3.88  -638.769079    2      1      
iter:  13  23:08:19  -5.52  -4.05  -638.767965    2      1      
iter:  14  23:10:36  -5.38  -4.12  -638.768072    2      1      
iter:  15  23:12:52  -5.75  -4.41  -638.768480    2      1      
iter:  16  23:15:08  -6.06  -4.55  -638.768040    2      1      
iter:  17  23:17:25  -6.20  -4.45  -638.768359    2      1      
iter:  18  23:19:42  -6.51  -4.73  -638.768477    2      1      
iter:  19  23:22:00  -6.72  -4.58  -638.768344    2      1      
iter:  20  23:24:10  -6.91  -4.83  -638.768360    2      1      
iter:  21  23:26:21  -7.02  -4.96  -638.768296    2      1      
iter:  22  23:28:30  -7.32  -4.81  -638.768673    2      1      
iter:  23  23:30:41  -7.34  -4.55  -638.768369    2      1      
iter:  24  23:32:51  -7.72  -5.05  -638.768410    2      1      

Converged after 24 iterations.

Dipole moment: (-59.249677, -45.048725, -1.111465) |e|*Ang

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

Kinetic:       +209.649525
Potential:     -417.924644
External:        +0.000000
XC:            -443.322076
Entropy (-ST):   -1.290987
Local:          +13.474280
--------------------------
Free energy:   -639.413903
Extrapolated:  -638.768410

Fermi level: -5.92670

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.79703    0.04772
  0   322     -5.78639    0.04385
  0   323     -5.73819    0.02929
  0   324     -5.73379    0.02819

  1   321     -6.04238    0.33811
  1   322     -6.02133    0.32016
  1   323     -5.98900    0.28929
  1   324     -5.96349    0.26264



Forces in eV/Ang:
  0 O    -0.00000    0.00815    0.80831
  1 Mo    0.00000   -0.02456   -3.09198
  2 Mo    0.00000   -0.00321    2.34458
  3 O     2.46430    0.00044   -0.42160
  4 O    -2.46430    0.00044   -0.42160
  5 O     0.00000   -0.01375    2.34009
  6 O    -0.00000    0.00292   -3.02478
  7 Mo    0.00000   -0.16955   -0.17480
  8 Mo   -0.00000    0.05891   -0.19205
  9 O     2.62506    0.02067   -0.24510
 10 O    -2.62506    0.02067   -0.24510
 11 O     0.00000   -0.02745    2.22312
 12 O    -0.00000    0.01863    0.03860
 13 Mo    0.00000   -0.11136    0.01940
 14 Mo   -0.00000    0.02385   -0.00167
 15 O    -0.00358   -0.00406    0.00666
 16 O     0.00358   -0.00406    0.00666
 17 O     0.00000   -0.12288    0.18092
 18 O    -0.00000    0.00663   -0.03635
 19 Mo    0.00000   -0.02123    0.34078
 20 Mo   -0.00000    0.10961   -0.66298
 21 O    -0.12345    0.13820    0.13460
 22 O     0.12345    0.13820    0.13460
 23 O     0.00000   -0.01731   -0.34036
 24 O     0.00000   -0.00224    0.80456
 25 Mo    0.00000   -0.01195   -3.12987
 26 Mo    0.00000   -0.00167    2.35760
 27 O     2.46864   -0.00009   -0.42303
 28 O    -2.46864   -0.00009   -0.42303
 29 O    -0.00000    0.00729    2.32371
 30 O     0.00000   -0.01866   -3.00987
 31 Mo   -0.00000    0.26197   -0.09113
 32 Mo    0.00000   -0.01501   -0.00670
 33 O     2.61226   -0.02700   -0.26538
 34 O    -2.61226   -0.02700   -0.26538
 35 O    -0.00000    0.03470    2.21461
 36 O     0.00000   -0.02319    0.06348
 37 Mo    0.00000    0.00688   -0.00348
 38 Mo    0.00000   -0.00857    0.02897
 39 O     0.00792   -0.01045    0.01014
 40 O    -0.00792   -0.01045    0.01014
 41 O     0.00000   -0.08411    0.57631
 42 O     0.00000    0.00344   -0.08046
 43 Mo   -0.00000    0.00401    0.20133
 44 Mo    0.00000   -0.06839   -0.49377
 45 O     0.02751   -0.06257   -0.05857
 46 O    -0.02751   -0.06257   -0.05857
 47 O    -0.00000    0.07754   -0.14820
 48 O     0.00000   -0.00313    0.79386
 49 Mo   -0.00000    0.02262   -3.11563
 50 Mo   -0.00000    0.00467    2.33786
 51 O     2.46420   -0.00015   -0.42449
 52 O    -2.46420   -0.00015   -0.42449
 53 O    -0.00000    0.02262    2.33717
 54 O    -0.00000    0.00617   -3.00238
 55 Mo    0.00000   -0.03253    0.12675
 56 Mo    0.00000   -0.02196   -0.06766
 57 O     2.60111    0.02861   -0.27265
 58 O    -2.60111    0.02861   -0.27265
 59 O     0.00000   -0.06407    2.45691
 60 O     0.00000   -0.01277    0.04404
 61 Mo   -0.00000    0.14732   -0.02136
 62 Mo    0.00000   -0.01224   -0.02162
 63 O     0.00584    0.00211    0.00659
 64 O    -0.00584    0.00211    0.00659
 65 O    -0.00000    0.09219   -0.10196
 66 O     0.00000    0.00630   -0.00360
 67 Mo    0.00000   -0.01225    0.39084
 68 Mo   -0.00000    0.03579    0.38187
 69 O    -0.03495   -0.05890    0.03530
 70 O     0.03495   -0.05890    0.03530
 71 O     0.00000   -0.06630   -0.29033
 72 O     0.00000   -0.00223   -0.08066
 73 N     0.00000   -0.31511    0.02850
 74 O    -0.00000    0.20077   -0.09099
 75 N    -0.00000    0.05753   -0.13909

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.515689   26.812007    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.380486   25.583329    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.817671   24.969763    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.445014   24.797895    ( 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  23:38:13  -2.74   +inf  -638.931512    4      1      
iter:   2  23:40:30  -2.63  -2.58  -641.429404    35     1      
iter:   3  23:42:47  -3.04  -1.84  -638.835729    4      1      
iter:   4  23:45:03  -3.40  -2.71  -638.808782    3      1      
iter:   5  23:47:20  -3.94  -2.95  -638.806491    3      1      
iter:   6  23:49:36  -3.99  -2.95  -638.767141    3      1      
iter:   7  23:51:52  -4.35  -3.56  -638.769463    3      1      
iter:   8  23:54:10  -4.34  -3.53  -638.761196    3      1      
iter:   9  23:56:28  -4.86  -3.50  -638.764466    3      1      
iter:  10  23:58:44  -4.99  -3.97  -638.762533    3      1      
iter:  11  00:01:01  -5.26  -4.07  -638.762566    2      1      
iter:  12  00:03:18  -5.58  -4.05  -638.761146    3      1      
iter:  13  00:05:35  -5.51  -3.83  -638.763986    2      1      
iter:  14  00:07:52  -5.56  -3.80  -638.762198    2      1      
iter:  15  00:10:09  -5.91  -4.46  -638.762094    2      1      
iter:  16  00:12:26  -6.13  -4.53  -638.761863    2      1      
iter:  17  00:14:43  -6.31  -4.74  -638.761853    2      1      
iter:  18  00:17:00  -6.57  -4.80  -638.762102    2      1      
iter:  19  00:19:18  -6.75  -4.75  -638.761862    2      1      
iter:  20  00:21:35  -7.13  -4.79  -638.762045    2      1      
iter:  21  00:23:55  -7.14  -5.10  -638.762063    2      1      
iter:  22  00:26:05  -7.41  -5.05  -638.762069    2      1      

Converged after 22 iterations.

Dipole moment: (-59.249742, -45.048924, -1.119435) |e|*Ang

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

Kinetic:       +208.675920
Potential:     -417.174700
External:        +0.000000
XC:            -443.094328
Entropy (-ST):   -1.293435
Local:          +13.477756
--------------------------
Free energy:   -639.408786
Extrapolated:  -638.762069

Fermi level: -5.93446

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.80476    0.04771
  0   322     -5.79457    0.04400
  0   323     -5.74603    0.02931
  0   324     -5.74151    0.02818

  1   321     -6.05043    0.33835
  1   322     -6.02914    0.32022
  1   323     -5.99683    0.28937
  1   324     -5.97234    0.26382



Forces in eV/Ang:
  0 O    -0.00000    0.00813    0.80877
  1 Mo    0.00000   -0.02454   -3.09275
  2 Mo    0.00000   -0.00323    2.34390
  3 O     2.46408    0.00044   -0.42194
  4 O    -2.46408    0.00044   -0.42194
  5 O     0.00000   -0.01378    2.33996
  6 O    -0.00000    0.00289   -3.02493
  7 Mo    0.00000   -0.16950   -0.17467
  8 Mo   -0.00000    0.05887   -0.19246
  9 O     2.62513    0.02068   -0.24481
 10 O    -2.62513    0.02068   -0.24481
 11 O     0.00000   -0.02738    2.22307
 12 O    -0.00000    0.01901    0.03936
 13 Mo    0.00000   -0.11152    0.01993
 14 Mo   -0.00000    0.02404   -0.00131
 15 O    -0.00356   -0.00422    0.00647
 16 O     0.00356   -0.00422    0.00647
 17 O     0.00000   -0.12405    0.18324
 18 O    -0.00000    0.00648   -0.03689
 19 Mo    0.00000   -0.02175    0.34226
 20 Mo   -0.00000    0.10819   -0.67512
 21 O    -0.12337    0.13856    0.13465
 22 O     0.12337    0.13856    0.13465
 23 O     0.00000   -0.01818   -0.34263
 24 O     0.00000   -0.00224    0.80499
 25 Mo    0.00000   -0.01194   -3.13060
 26 Mo    0.00000   -0.00164    2.35694
 27 O     2.46846   -0.00010   -0.42337
 28 O    -2.46846   -0.00010   -0.42337
 29 O    -0.00000    0.00729    2.32359
 30 O     0.00000   -0.01862   -3.01004
 31 Mo   -0.00000    0.26194   -0.09080
 32 Mo    0.00000   -0.01503   -0.00698
 33 O     2.61234   -0.02697   -0.26510
 34 O    -2.61234   -0.02697   -0.26510
 35 O    -0.00000    0.03467    2.21448
 36 O     0.00000   -0.02346    0.06424
 37 Mo    0.00000    0.00581   -0.00434
 38 Mo    0.00000   -0.00866    0.02920
 39 O     0.00813   -0.01043    0.01006
 40 O    -0.00813   -0.01043    0.01006
 41 O     0.00000   -0.08232    0.58350
 42 O     0.00000    0.00291   -0.08135
 43 Mo   -0.00000    0.00587    0.20331
 44 Mo    0.00000   -0.10297   -0.33306
 45 O     0.02308   -0.05856   -0.05287
 46 O    -0.02308   -0.05856   -0.05287
 47 O    -0.00000    0.07864   -0.15124
 48 O     0.00000   -0.00312    0.79434
 49 Mo   -0.00000    0.02261   -3.11638
 50 Mo   -0.00000    0.00468    2.33717
 51 O     2.46400   -0.00015   -0.42482
 52 O    -2.46400   -0.00015   -0.42482
 53 O    -0.00000    0.02263    2.33697
 54 O    -0.00000    0.00615   -3.00249
 55 Mo    0.00000   -0.03256    0.12689
 56 Mo    0.00000   -0.02194   -0.06804
 57 O     2.60119    0.02861   -0.27238
 58 O    -2.60119    0.02861   -0.27238
 59 O     0.00000   -0.06413    2.45694
 60 O     0.00000   -0.01295    0.04462
 61 Mo   -0.00000    0.14870   -0.02182
 62 Mo    0.00000   -0.01213   -0.02122
 63 O     0.00615    0.00215    0.00654
 64 O    -0.00615    0.00215    0.00654
 65 O    -0.00000    0.09241   -0.10322
 66 O     0.00000    0.00688   -0.00414
 67 Mo    0.00000   -0.01552    0.39389
 68 Mo   -0.00000    0.03534    0.38543
 69 O    -0.03881   -0.06234    0.03582
 70 O     0.03881   -0.06234    0.03582
 71 O     0.00000   -0.06590   -0.29202
 72 O    -0.00000    0.10394   -0.27945
 73 N     0.00000   -0.25936    0.00416
 74 O    -0.00000    0.14653   -0.17256
 75 N    -0.00000    0.10056   -0.05456

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.515543   26.818314    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.374118   25.588985    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.815320   24.965747    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.438354   24.798957    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:31:28  -3.27   +inf  -638.793870    3      1      
iter:   2  00:33:46  -3.53  -3.05  -638.935673    3      1      
iter:   3  00:36:03  -3.73  -2.44  -638.806880    3      1      
iter:   4  00:38:19  -4.05  -2.88  -638.774961    3      1      
iter:   5  00:40:36  -4.27  -3.25  -638.760575    3      1      
iter:   6  00:42:53  -4.94  -3.72  -638.762130    3      1      
iter:   7  00:45:10  -4.59  -4.11  -638.760782    2      1      
iter:   8  00:47:27  -4.89  -3.96  -638.762319    2      1      
iter:   9  00:49:45  -5.19  -4.22  -638.761148    2      1      
iter:  10  00:52:02  -5.62  -4.10  -638.761852    2      1      
iter:  11  00:54:19  -5.82  -4.53  -638.761854    2      1      
iter:  12  00:56:36  -6.03  -4.47  -638.761805    2      1      
iter:  13  00:58:55  -6.30  -4.43  -638.761948    2      1      
iter:  14  01:01:12  -6.57  -4.84  -638.761877    2      1      
iter:  15  01:03:29  -6.84  -4.99  -638.761950    2      1      
iter:  16  01:05:47  -7.12  -4.88  -638.761684    2      1      
iter:  17  01:08:04  -7.44  -4.72  -638.761908    2      1      

Converged after 17 iterations.

Dipole moment: (-59.249792, -45.047874, -1.122778) |e|*Ang

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

Kinetic:       +208.241333
Potential:     -416.857185
External:        +0.000000
XC:            -442.976551
Entropy (-ST):   -1.292860
Local:          +13.476925
--------------------------
Free energy:   -639.408338
Extrapolated:  -638.761908

Fermi level: -5.93762

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.80783    0.04767
  0   322     -5.79754    0.04393
  0   323     -5.74906    0.02928
  0   324     -5.74468    0.02818

  1   321     -6.05351    0.33828
  1   322     -6.03225    0.32017
  1   323     -6.00009    0.28946
  1   324     -5.97563    0.26395



Forces in eV/Ang:
  0 O    -0.00000    0.00813    0.80874
  1 Mo    0.00000   -0.02451   -3.09265
  2 Mo    0.00000   -0.00322    2.34444
  3 O     2.46406    0.00044   -0.42174
  4 O    -2.46406    0.00044   -0.42174
  5 O     0.00000   -0.01378    2.34004
  6 O    -0.00000    0.00291   -3.02556
  7 Mo    0.00000   -0.16955   -0.17524
  8 Mo   -0.00000    0.05887   -0.19370
  9 O     2.62513    0.02070   -0.24541
 10 O    -2.62513    0.02070   -0.24541
 11 O     0.00000   -0.02746    2.22281
 12 O    -0.00000    0.01911    0.03975
 13 Mo    0.00000   -0.11086    0.02063
 14 Mo   -0.00000    0.02393   -0.00035
 15 O    -0.00364   -0.00422    0.00650
 16 O     0.00364   -0.00422    0.00650
 17 O     0.00000   -0.12554    0.18606
 18 O    -0.00000    0.00643   -0.03643
 19 Mo    0.00000   -0.02074    0.34107
 20 Mo   -0.00000    0.10664   -0.68959
 21 O    -0.12281    0.13884    0.13549
 22 O     0.12281    0.13884    0.13549
 23 O     0.00000   -0.01803   -0.34372
 24 O     0.00000   -0.00223    0.80496
 25 Mo    0.00000   -0.01188   -3.13045
 26 Mo    0.00000   -0.00168    2.35747
 27 O     2.46842   -0.00009   -0.42317
 28 O    -2.46842   -0.00009   -0.42317
 29 O    -0.00000    0.00727    2.32367
 30 O     0.00000   -0.01863   -3.01066
 31 Mo   -0.00000    0.26205   -0.09152
 32 Mo    0.00000   -0.01495   -0.00817
 33 O     2.61236   -0.02698   -0.26571
 34 O    -2.61236   -0.02698   -0.26571
 35 O    -0.00000    0.03468    2.21434
 36 O     0.00000   -0.02345    0.06451
 37 Mo    0.00000    0.00515   -0.00488
 38 Mo    0.00000   -0.00866    0.02923
 39 O     0.00808   -0.01040    0.01041
 40 O    -0.00808   -0.01040    0.01041
 41 O     0.00000   -0.07986    0.58384
 42 O     0.00000    0.00300   -0.08065
 43 Mo   -0.00000    0.00520    0.20340
 44 Mo    0.00000   -0.13564   -0.27531
 45 O     0.02330   -0.05857   -0.05648
 46 O    -0.02330   -0.05857   -0.05648
 47 O    -0.00000    0.07969   -0.15254
 48 O     0.00000   -0.00312    0.79434
 49 Mo   -0.00000    0.02252   -3.11629
 50 Mo   -0.00000    0.00469    2.33771
 51 O     2.46398   -0.00015   -0.42462
 52 O    -2.46398   -0.00015   -0.42462
 53 O    -0.00000    0.02264    2.33700
 54 O    -0.00000    0.00613   -3.00317
 55 Mo    0.00000   -0.03261    0.12624
 56 Mo    0.00000   -0.02202   -0.06890
 57 O     2.60124    0.02862   -0.27294
 58 O    -2.60124    0.02862   -0.27294
 59 O     0.00000   -0.06405    2.45681
 60 O     0.00000   -0.01296    0.04436
 61 Mo   -0.00000    0.14774   -0.02172
 62 Mo    0.00000   -0.01196   -0.02075
 63 O     0.00619    0.00209    0.00694
 64 O    -0.00619    0.00209    0.00694
 65 O    -0.00000    0.09236   -0.10295
 66 O     0.00000    0.00676   -0.00430
 67 Mo    0.00000   -0.01820    0.39248
 68 Mo   -0.00000    0.03740    0.38199
 69 O    -0.04039   -0.06044    0.03287
 70 O     0.04039   -0.06044    0.03287
 71 O     0.00000   -0.06593   -0.29217
 72 O    -0.00000    0.09025   -0.38532
 73 N     0.00000   -0.21185    0.16211
 74 O    -0.00000    0.07040   -0.16442
 75 N    -0.00000    0.09493   -0.04808

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.513363   26.819153    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.359020   25.596123    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.811322   24.953389    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.427361   24.796613    ( 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  01:22:28  -2.76   +inf  -638.776976    3      1      
iter:   2  01:24:45  -3.40  -3.25  -638.804451    3      1      
iter:   3  01:27:02  -3.74  -2.91  -638.774585    3      1      
iter:   4  01:29:19  -3.89  -3.04  -638.777559    3      1      
iter:   5  01:31:35  -3.88  -3.26  -638.765846    3      1      
iter:   6  01:33:53  -3.95  -3.40  -638.767352    3      1      
iter:   7  01:36:10  -3.98  -4.03  -638.766946    2      1      
iter:   8  01:38:28  -4.69  -4.07  -638.768287    2      1      
iter:   9  01:40:44  -5.16  -3.82  -638.766293    2      1      
iter:  10  01:43:01  -5.07  -3.91  -638.767307    3      1      
iter:  11  01:45:18  -5.23  -4.30  -638.766921    2      1      
iter:  12  01:47:34  -5.08  -4.34  -638.767493    2      1      
iter:  13  01:49:51  -5.93  -4.32  -638.767088    2      1      
iter:  14  01:52:08  -6.34  -4.65  -638.767267    2      1      
iter:  15  01:54:24  -6.45  -4.53  -638.766807    2      1      
iter:  16  01:56:41  -6.39  -4.40  -638.766859    2      1      
iter:  17  01:58:58  -6.60  -4.40  -638.767101    2      1      
iter:  18  02:01:14  -6.91  -4.86  -638.767089    2      1      
iter:  19  02:03:32  -6.87  -4.92  -638.767023    2      1      
iter:  20  02:05:50  -7.08  -4.82  -638.767365    2      1      
iter:  21  02:08:07  -7.29  -4.61  -638.767088    2      1      
iter:  22  02:10:23  -7.47  -5.26  -638.767111    2      1      

Converged after 22 iterations.

Dipole moment: (-59.249765, -45.051852, -1.109378) |e|*Ang

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

Kinetic:       +208.280938
Potential:     -416.934463
External:        +0.000000
XC:            -442.945048
Entropy (-ST):   -1.288598
Local:          +13.475761
--------------------------
Free energy:   -639.411410
Extrapolated:  -638.767111

Fermi level: -5.92469

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.79504    0.04772
  0   322     -5.78367    0.04360
  0   323     -5.73550    0.02912
  0   324     -5.73179    0.02819

  1   321     -6.03996    0.33778
  1   322     -6.01931    0.32016
  1   323     -5.98714    0.28943
  1   324     -5.96152    0.26268



Forces in eV/Ang:
  0 O    -0.00000    0.00807    0.80788
  1 Mo    0.00000   -0.02448   -3.09240
  2 Mo    0.00000   -0.00323    2.34462
  3 O     2.46441    0.00044   -0.42166
  4 O    -2.46441    0.00044   -0.42166
  5 O     0.00000   -0.01384    2.34074
  6 O    -0.00000    0.00289   -3.02491
  7 Mo    0.00000   -0.16958   -0.17486
  8 Mo   -0.00000    0.05884   -0.19323
  9 O     2.62507    0.02074   -0.24500
 10 O    -2.62507    0.02074   -0.24500
 11 O     0.00000   -0.02746    2.22283
 12 O    -0.00000    0.01914    0.04000
 13 Mo    0.00000   -0.10923    0.02114
 14 Mo   -0.00000    0.02379    0.00002
 15 O    -0.00399   -0.00436    0.00660
 16 O     0.00399   -0.00436    0.00660
 17 O     0.00000   -0.12908    0.19197
 18 O    -0.00000    0.00598   -0.03682
 19 Mo    0.00000   -0.02015    0.33975
 20 Mo   -0.00000    0.10267   -0.71292
 21 O    -0.12170    0.13892    0.13791
 22 O     0.12170    0.13892    0.13791
 23 O     0.00000   -0.01715   -0.34034
 24 O     0.00000   -0.00219    0.80405
 25 Mo    0.00000   -0.01175   -3.13011
 26 Mo    0.00000   -0.00168    2.35764
 27 O     2.46874   -0.00012   -0.42308
 28 O    -2.46874   -0.00012   -0.42308
 29 O    -0.00000    0.00727    2.32442
 30 O     0.00000   -0.01867   -3.00998
 31 Mo   -0.00000    0.26207   -0.09134
 32 Mo    0.00000   -0.01474   -0.00807
 33 O     2.61243   -0.02702   -0.26528
 34 O    -2.61243   -0.02702   -0.26528
 35 O    -0.00000    0.03469    2.21476
 36 O     0.00000   -0.02332    0.06473
 37 Mo    0.00000    0.00529   -0.00670
 38 Mo    0.00000   -0.00890    0.02815
 39 O     0.00730   -0.01010    0.01034
 40 O    -0.00730   -0.01010    0.01034
 41 O     0.00000   -0.07671    0.57839
 42 O     0.00000    0.00282   -0.07934
 43 Mo   -0.00000    0.00532    0.20404
 44 Mo    0.00000   -0.18179   -0.22750
 45 O     0.03281   -0.06156   -0.07063
 46 O    -0.03281   -0.06156   -0.07063
 47 O    -0.00000    0.07903   -0.15110
 48 O     0.00000   -0.00309    0.79351
 49 Mo   -0.00000    0.02232   -3.11605
 50 Mo   -0.00000    0.00469    2.33793
 51 O     2.46431   -0.00011   -0.42453
 52 O    -2.46431   -0.00011   -0.42453
 53 O    -0.00000    0.02271    2.33766
 54 O    -0.00000    0.00615   -3.00267
 55 Mo    0.00000   -0.03260    0.12650
 56 Mo    0.00000   -0.02222   -0.06785
 57 O     2.60140    0.02861   -0.27249
 58 O    -2.60140    0.02861   -0.27249
 59 O     0.00000   -0.06402    2.45694
 60 O     0.00000   -0.01301    0.04351
 61 Mo   -0.00000    0.14422   -0.02173
 62 Mo    0.00000   -0.01157   -0.02072
 63 O     0.00548    0.00198    0.00692
 64 O    -0.00548    0.00198    0.00692
 65 O    -0.00000    0.09296   -0.10155
 66 O     0.00000    0.00759   -0.00523
 67 Mo    0.00000   -0.02084    0.39009
 68 Mo   -0.00000    0.04073    0.37705
 69 O    -0.03737   -0.05674    0.02502
 70 O     0.03737   -0.05674    0.02502
 71 O     0.00000   -0.06521   -0.28747
 72 O    -0.00000    0.04236   -0.22711
 73 N     0.00000   -0.02532   -0.00929
 74 O    -0.00000    0.04598   -0.12710
 75 N    -0.00000    0.06281   -0.11858

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.517261   26.818271    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.347040   25.598111    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.806729   24.943414    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.418124   24.790105    ( 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  02:20:54  -2.89   +inf  -638.779484    3      1      
iter:   2  02:23:11  -3.54  -3.51  -638.773639    3      1      
iter:   3  02:25:27  -3.82  -3.31  -638.813151    3      1      
iter:   4  02:27:44  -3.92  -2.87  -638.770425    3      1      
iter:   5  02:30:00  -4.02  -3.47  -638.770528    3      1      
iter:   6  02:32:18  -4.22  -3.49  -638.769638    3      1      
iter:   7  02:34:35  -4.30  -3.92  -638.769982    2      1      
iter:   8  02:36:52  -4.77  -4.20  -638.769537    2      1      
iter:   9  02:39:08  -5.09  -4.10  -638.772035    2      1      
iter:  10  02:41:26  -5.39  -3.74  -638.769684    2      1      
iter:  11  02:43:43  -5.49  -4.35  -638.770022    3      1      
iter:  12  02:46:00  -5.93  -4.33  -638.769894    2      1      
iter:  13  02:48:17  -6.09  -4.46  -638.770074    2      1      
iter:  14  02:50:34  -6.30  -4.69  -638.770006    2      1      
iter:  15  02:52:51  -6.78  -4.89  -638.770313    2      1      
iter:  16  02:55:08  -7.05  -4.45  -638.769900    2      1      
iter:  17  02:57:25  -7.02  -4.89  -638.769920    2      1      
iter:  18  02:59:42  -7.16  -5.03  -638.770054    2      1      
iter:  19  03:01:59  -7.42  -4.94  -638.769961    2      1      

Converged after 19 iterations.

Dipole moment: (-59.249714, -45.054457, -1.100814) |e|*Ang

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

Kinetic:       +208.349173
Potential:     -417.035992
External:        +0.000000
XC:            -442.912385
Entropy (-ST):   -1.284881
Local:          +13.471684
--------------------------
Free energy:   -639.412402
Extrapolated:  -638.769961

Fermi level: -5.91654

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.78686    0.04771
  0   322     -5.77465    0.04329
  0   323     -5.72698    0.02902
  0   324     -5.72368    0.02820

  1   321     -6.03137    0.33742
  1   322     -6.01115    0.32014
  1   323     -5.97912    0.28957
  1   324     -5.95206    0.26128



Forces in eV/Ang:
  0 O    -0.00000    0.00805    0.80749
  1 Mo    0.00000   -0.02447   -3.09260
  2 Mo    0.00000   -0.00322    2.34410
  3 O     2.46443    0.00046   -0.42192
  4 O    -2.46443    0.00046   -0.42192
  5 O     0.00000   -0.01388    2.34063
  6 O    -0.00000    0.00290   -3.02530
  7 Mo    0.00000   -0.16964   -0.17484
  8 Mo   -0.00000    0.05882   -0.19324
  9 O     2.62516    0.02076   -0.24508
 10 O    -2.62516    0.02076   -0.24508
 11 O     0.00000   -0.02742    2.22308
 12 O    -0.00000    0.01910    0.04016
 13 Mo    0.00000   -0.10800    0.02202
 14 Mo   -0.00000    0.02359    0.00075
 15 O    -0.00407   -0.00447    0.00689
 16 O     0.00407   -0.00447    0.00689
 17 O     0.00000   -0.13214    0.19759
 18 O    -0.00000    0.00543   -0.03697
 19 Mo    0.00000   -0.01927    0.33846
 20 Mo   -0.00000    0.09936   -0.73683
 21 O    -0.12077    0.13887    0.14046
 22 O     0.12077    0.13887    0.14046
 23 O     0.00000   -0.01616   -0.33815
 24 O     0.00000   -0.00217    0.80360
 25 Mo    0.00000   -0.01160   -3.13025
 26 Mo    0.00000   -0.00170    2.35714
 27 O     2.46872   -0.00012   -0.42333
 28 O    -2.46872   -0.00012   -0.42333
 29 O    -0.00000    0.00727    2.32441
 30 O     0.00000   -0.01868   -3.01033
 31 Mo   -0.00000    0.26212   -0.09153
 32 Mo    0.00000   -0.01456   -0.00838
 33 O     2.61265   -0.02706   -0.26534
 34 O    -2.61265   -0.02706   -0.26534
 35 O    -0.00000    0.03472    2.21531
 36 O     0.00000   -0.02327    0.06489
 37 Mo    0.00000    0.00629   -0.00754
 38 Mo    0.00000   -0.00909    0.02759
 39 O     0.00684   -0.00983    0.01049
 40 O    -0.00684   -0.00983    0.01049
 41 O     0.00000   -0.07474    0.57165
 42 O     0.00000    0.00304   -0.07747
 43 Mo   -0.00000    0.00475    0.20551
 44 Mo    0.00000   -0.20265   -0.27901
 45 O     0.04278   -0.06570   -0.08632
 46 O    -0.04278   -0.06570   -0.08632
 47 O    -0.00000    0.07898   -0.14949
 48 O     0.00000   -0.00307    0.79314
 49 Mo   -0.00000    0.02212   -3.11624
 50 Mo   -0.00000    0.00467    2.33747
 51 O     2.46430   -0.00010   -0.42478
 52 O    -2.46430   -0.00010   -0.42478
 53 O    -0.00000    0.02278    2.33755
 54 O    -0.00000    0.00611   -3.00318
 55 Mo    0.00000   -0.03256    0.12640
 56 Mo    0.00000   -0.02235   -0.06741
 57 O     2.60166    0.02860   -0.27256
 58 O    -2.60166    0.02860   -0.27256
 59 O     0.00000   -0.06403    2.45715
 60 O     0.00000   -0.01297    0.04286
 61 Mo   -0.00000    0.14106   -0.02133
 62 Mo    0.00000   -0.01133   -0.02039
 63 O     0.00513    0.00189    0.00726
 64 O    -0.00513    0.00189    0.00726
 65 O    -0.00000    0.09303   -0.09926
 66 O     0.00000    0.00787   -0.00535
 67 Mo    0.00000   -0.02273    0.38808
 68 Mo   -0.00000    0.04519    0.36890
 69 O    -0.03439   -0.05236    0.01832
 70 O     0.03439   -0.05236    0.01832
 71 O     0.00000   -0.06506   -0.28490
 72 O     0.00000   -0.00634   -0.26747
 73 N    -0.00000    0.13970   -0.00055
 74 O     0.00000   -0.01855   -0.09182
 75 N    -0.00000    0.00557   -0.03420

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.520664   26.813296    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.348160   25.597698    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.807244   24.936798    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.418701   24.786830    ( 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  03:09:42  -3.51   +inf  -638.780612    3      1      
iter:   2  03:11:59  -3.33  -2.93  -639.298456    3      1      
iter:   3  03:14:16  -3.53  -2.27  -638.788382    3      1      
iter:   4  03:16:32  -3.95  -2.84  -638.780945    3      1      
iter:   5  03:18:49  -4.56  -3.15  -638.773337    3      1      
iter:   6  03:21:05  -4.91  -3.84  -638.771995    3      1      
iter:   7  03:23:22  -5.18  -3.98  -638.773154    2      1      
iter:   8  03:25:40  -5.07  -3.95  -638.772328    2      1      
iter:   9  03:27:58  -5.25  -4.33  -638.772256    2      1      
iter:  10  03:30:14  -5.62  -4.46  -638.772040    2      1      
iter:  11  03:32:32  -5.94  -4.49  -638.772177    2      1      
iter:  12  03:34:49  -6.32  -4.45  -638.772424    2      1      
iter:  13  03:37:05  -6.53  -4.43  -638.771839    2      1      
iter:  14  03:39:22  -6.86  -4.44  -638.772139    2      1      
iter:  15  03:41:40  -7.04  -4.94  -638.772208    2      1      
iter:  16  03:43:56  -7.29  -4.91  -638.772176    2      1      
iter:  17  03:46:13  -7.51  -5.09  -638.772220    2      1      

Converged after 17 iterations.

Dipole moment: (-59.249608, -45.057845, -1.088267) |e|*Ang

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

Kinetic:       +209.047211
Potential:     -417.581928
External:        +0.000000
XC:            -443.066308
Entropy (-ST):   -1.283368
Local:          +13.470490
--------------------------
Free energy:   -639.413903
Extrapolated:  -638.772220

Fermi level: -5.90465

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.77477    0.04764
  0   322     -5.76234    0.04315
  0   323     -5.71528    0.02907
  0   324     -5.71186    0.02822

  1   321     -6.01935    0.33731
  1   322     -5.99909    0.31999
  1   323     -5.96742    0.28976
  1   324     -5.93977    0.26084



Forces in eV/Ang:
  0 O    -0.00000    0.00805    0.80713
  1 Mo    0.00000   -0.02447   -3.09254
  2 Mo    0.00000   -0.00320    2.34398
  3 O     2.46415    0.00046   -0.42196
  4 O    -2.46415    0.00046   -0.42196
  5 O     0.00000   -0.01387    2.34046
  6 O    -0.00000    0.00290   -3.02523
  7 Mo    0.00000   -0.16966   -0.17529
  8 Mo   -0.00000    0.05881   -0.19339
  9 O     2.62496    0.02078   -0.24534
 10 O    -2.62496    0.02078   -0.24534
 11 O     0.00000   -0.02739    2.22274
 12 O    -0.00000    0.01885    0.03950
 13 Mo    0.00000   -0.10775    0.02140
 14 Mo   -0.00000    0.02350   -0.00018
 15 O    -0.00402   -0.00438    0.00647
 16 O     0.00402   -0.00438    0.00647
 17 O     0.00000   -0.13238    0.19885
 18 O    -0.00000    0.00538   -0.03713
 19 Mo    0.00000   -0.01940    0.33585
 20 Mo   -0.00000    0.09909   -0.74242
 21 O    -0.11998    0.13911    0.14028
 22 O     0.11998    0.13911    0.14028
 23 O     0.00000   -0.01579   -0.33444
 24 O     0.00000   -0.00217    0.80323
 25 Mo    0.00000   -0.01155   -3.13015
 26 Mo    0.00000   -0.00171    2.35704
 27 O     2.46842   -0.00013   -0.42337
 28 O    -2.46842   -0.00013   -0.42337
 29 O    -0.00000    0.00726    2.32427
 30 O     0.00000   -0.01866   -3.01025
 31 Mo   -0.00000    0.26210   -0.09211
 32 Mo    0.00000   -0.01451   -0.00865
 33 O     2.61243   -0.02708   -0.26559
 34 O    -2.61243   -0.02708   -0.26559
 35 O    -0.00000    0.03475    2.21493
 36 O     0.00000   -0.02316    0.06433
 37 Mo    0.00000    0.00691   -0.00843
 38 Mo    0.00000   -0.00912    0.02623
 39 O     0.00671   -0.00974    0.01014
 40 O    -0.00671   -0.00974    0.01014
 41 O     0.00000   -0.07459    0.56829
 42 O     0.00000    0.00315   -0.07623
 43 Mo   -0.00000    0.00453    0.20315
 44 Mo    0.00000   -0.19801   -0.35635
 45 O     0.04603   -0.06726   -0.09236
 46 O    -0.04603   -0.06726   -0.09236
 47 O    -0.00000    0.07702   -0.14663
 48 O     0.00000   -0.00306    0.79278
 49 Mo   -0.00000    0.02206   -3.11615
 50 Mo   -0.00000    0.00465    2.33740
 51 O     2.46400   -0.00009   -0.42482
 52 O    -2.46400   -0.00009   -0.42482
 53 O    -0.00000    0.02278    2.33739
 54 O    -0.00000    0.00608   -3.00316
 55 Mo    0.00000   -0.03253    0.12587
 56 Mo    0.00000   -0.02239   -0.06748
 57 O     2.60148    0.02858   -0.27281
 58 O    -2.60148    0.02858   -0.27281
 59 O     0.00000   -0.06405    2.45673
 60 O     0.00000   -0.01272    0.04208
 61 Mo   -0.00000    0.13963   -0.02175
 62 Mo    0.00000   -0.01134   -0.02118
 63 O     0.00514    0.00176    0.00694
 64 O    -0.00514    0.00176    0.00694
 65 O    -0.00000    0.09364   -0.09872
 66 O     0.00000    0.00786   -0.00489
 67 Mo    0.00000   -0.02137    0.38241
 68 Mo   -0.00000    0.04537    0.36337
 69 O    -0.02914   -0.04979    0.01073
 70 O     0.02914   -0.04979    0.01073
 71 O     0.00000   -0.06437   -0.28273
 72 O    -0.00000    0.01129   -0.06496
 73 N    -0.00000    0.08614   -0.17593
 74 O    -0.00000    0.03945   -0.04928
 75 N     0.00000   -0.01764   -0.00735

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.526396   26.807770    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.351802   25.594719    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.809938   24.928983    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.420493   24.783458    ( 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  03:53:34  -3.36   +inf  -638.824825    3      1      
iter:   2  03:55:51  -2.79  -2.65  -640.861608    3      1      
iter:   3  03:58:07  -3.10  -1.96  -638.776460    3      1      
iter:   4  04:00:24  -3.97  -3.10  -638.778596    3      1      
iter:   5  04:02:40  -4.40  -3.37  -638.774091    3      1      
iter:   6  04:04:57  -4.71  -3.89  -638.773531    2      1      
iter:   7  04:07:13  -4.99  -3.99  -638.774259    2      1      
iter:   8  04:09:30  -5.05  -4.02  -638.773557    2      1      
iter:   9  04:11:46  -5.27  -4.28  -638.773821    2      1      
iter:  10  04:14:03  -5.49  -4.28  -638.773538    2      1      
iter:  11  04:16:20  -5.79  -4.36  -638.773394    2      1      
iter:  12  04:18:37  -6.12  -4.44  -638.773574    2      1      
iter:  13  04:20:54  -6.33  -4.61  -638.773315    2      1      
iter:  14  04:23:11  -6.52  -4.63  -638.773577    2      1      
iter:  15  04:25:26  -6.70  -4.69  -638.773411    2      1      
iter:  16  04:27:37  -6.96  -4.90  -638.773536    2      1      
iter:  17  04:29:47  -7.10  -4.83  -638.773528    2      1      
iter:  18  04:31:57  -7.36  -4.90  -638.773507    2      1      
iter:  19  04:34:08  -7.50  -4.96  -638.773535    2      1      

Converged after 19 iterations.

Dipole moment: (-59.249527, -45.060281, -1.080130) |e|*Ang

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

Kinetic:       +209.683919
Potential:     -418.071871
External:        +0.000000
XC:            -443.210241
Entropy (-ST):   -1.282315
Local:          +13.465816
--------------------------
Free energy:   -639.414692
Extrapolated:  -638.773535

Fermi level: -5.89676

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.76691    0.04765
  0   322     -5.75412    0.04303
  0   323     -5.70760    0.02912
  0   324     -5.70407    0.02824

  1   321     -6.01129    0.33718
  1   322     -5.99118    0.31997
  1   323     -5.95956    0.28979
  1   324     -5.93155    0.26049



Forces in eV/Ang:
  0 O    -0.00000    0.00803    0.80705
  1 Mo    0.00000   -0.02447   -3.09179
  2 Mo    0.00000   -0.00320    2.34434
  3 O     2.46416    0.00046   -0.42187
  4 O    -2.46416    0.00046   -0.42187
  5 O     0.00000   -0.01388    2.34038
  6 O    -0.00000    0.00291   -3.02520
  7 Mo    0.00000   -0.16961   -0.17536
  8 Mo   -0.00000    0.05877   -0.19310
  9 O     2.62497    0.02081   -0.24533
 10 O    -2.62497    0.02081   -0.24533
 11 O     0.00000   -0.02737    2.22285
 12 O    -0.00000    0.01854    0.03907
 13 Mo    0.00000   -0.10751    0.02136
 14 Mo   -0.00000    0.02337   -0.00018
 15 O    -0.00404   -0.00433    0.00651
 16 O     0.00404   -0.00433    0.00651
 17 O     0.00000   -0.13189    0.19952
 18 O    -0.00000    0.00544   -0.03717
 19 Mo    0.00000   -0.01949    0.33335
 20 Mo   -0.00000    0.09744   -0.74634
 21 O    -0.11973    0.13901    0.14052
 22 O     0.11973    0.13901    0.14052
 23 O     0.00000   -0.01543   -0.33251
 24 O     0.00000   -0.00217    0.80314
 25 Mo    0.00000   -0.01151   -3.12936
 26 Mo    0.00000   -0.00172    2.35741
 27 O     2.46843   -0.00014   -0.42327
 28 O    -2.46843   -0.00014   -0.42327
 29 O    -0.00000    0.00726    2.32422
 30 O     0.00000   -0.01865   -3.01021
 31 Mo   -0.00000    0.26202   -0.09227
 32 Mo    0.00000   -0.01444   -0.00850
 33 O     2.61242   -0.02711   -0.26556
 34 O    -2.61242   -0.02711   -0.26556
 35 O    -0.00000    0.03475    2.21491
 36 O     0.00000   -0.02301    0.06390
 37 Mo    0.00000    0.00767   -0.00833
 38 Mo    0.00000   -0.00909    0.02596
 39 O     0.00647   -0.00970    0.01014
 40 O    -0.00647   -0.00970    0.01014
 41 O     0.00000   -0.07423    0.56413
 42 O     0.00000    0.00297   -0.07517
 43 Mo   -0.00000    0.00405    0.20096
 44 Mo    0.00000   -0.18252   -0.44956
 45 O     0.04675   -0.06811   -0.09511
 46 O    -0.04675   -0.06811   -0.09511
 47 O    -0.00000    0.07560   -0.14455
 48 O     0.00000   -0.00304    0.79270
 49 Mo   -0.00000    0.02202   -3.11537
 50 Mo   -0.00000    0.00464    2.33777
 51 O     2.46401   -0.00008   -0.42473
 52 O    -2.46401   -0.00008   -0.42473
 53 O    -0.00000    0.02280    2.33731
 54 O    -0.00000    0.00606   -3.00314
 55 Mo    0.00000   -0.03249    0.12568
 56 Mo    0.00000   -0.02241   -0.06721
 57 O     2.60151    0.02859   -0.27279
 58 O    -2.60151    0.02859   -0.27279
 59 O     0.00000   -0.06404    2.45669
 60 O     0.00000   -0.01237    0.04170
 61 Mo   -0.00000    0.13794   -0.02146
 62 Mo    0.00000   -0.01131   -0.02093
 63 O     0.00496    0.00175    0.00696
 64 O    -0.00496    0.00175    0.00696
 65 O    -0.00000    0.09417   -0.09828
 66 O     0.00000    0.00783   -0.00456
 67 Mo    0.00000   -0.01922    0.37828
 68 Mo   -0.00000    0.04368    0.36000
 69 O    -0.02441   -0.04679    0.00324
 70 O     0.02441   -0.04679    0.00324
 71 O     0.00000   -0.06457   -0.28137
 72 O     0.00000    0.00031    0.10516
 73 N    -0.00000    0.06320   -0.26136
 74 O    -0.00000    0.08460    0.02290
 75 N     0.00000   -0.03604    0.01577

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                  NO               
          O       N Mo             
           Mo   O  Mo  O           
        O   O                      
         Mo   O     OO             
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.537220   26.804147    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.359771   25.593194    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.816837   24.916520    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.422827   24.781509    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:39:30  -3.01   +inf  -638.828627    3      1      
iter:   2  04:41:48  -2.75  -2.65  -640.877019    3      1      
iter:   3  04:44:04  -3.08  -1.96  -638.774449    3      1      
iter:   4  04:46:21  -3.85  -3.21  -638.777597    3      1      
iter:   5  04:48:36  -4.22  -3.41  -638.773910    3      1      
iter:   6  04:50:54  -4.47  -3.76  -638.773519    2      1      
iter:   7  04:53:11  -4.57  -3.96  -638.774560    2      1      
iter:   8  04:55:29  -4.58  -3.83  -638.772968    3      1      
iter:   9  04:57:46  -4.93  -4.04  -638.773771    2      1      
iter:  10  05:00:03  -5.22  -4.15  -638.773530    2      1      
iter:  11  05:02:20  -5.49  -4.25  -638.773174    2      1      
iter:  12  05:04:37  -5.68  -4.21  -638.773332    2      1      
iter:  13  05:06:54  -5.90  -4.53  -638.773285    2      1      
iter:  14  05:09:11  -6.07  -4.62  -638.773237    2      1      
iter:  15  05:11:28  -6.29  -4.73  -638.773735    2      1      
iter:  16  05:13:44  -6.58  -4.33  -638.773283    2      1      
iter:  17  05:16:01  -6.80  -4.93  -638.773317    2      1      
iter:  18  05:18:18  -6.93  -4.98  -638.773348    2      1      
iter:  19  05:20:35  -7.21  -4.88  -638.773344    2      1      
iter:  20  05:22:54  -7.49  -5.14  -638.773270    2      1      

Converged after 20 iterations.

Dipole moment: (-59.249468, -45.063227, -1.074816) |e|*Ang

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

Kinetic:       +210.305043
Potential:     -418.549413
External:        +0.000000
XC:            -443.353537
Entropy (-ST):   -1.281778
Local:          +13.465526
--------------------------
Free energy:   -639.414159
Extrapolated:  -638.773270

Fermi level: -5.89119

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.76167    0.04777
  0   322     -5.74820    0.04292
  0   323     -5.70220    0.02917
  0   324     -5.69868    0.02829

  1   321     -6.00543    0.33695
  1   322     -5.98573    0.32008
  1   323     -5.95382    0.28963
  1   324     -5.92585    0.26035



Forces in eV/Ang:
  0 O    -0.00000    0.00799    0.80675
  1 Mo    0.00000   -0.02447   -3.09040
  2 Mo    0.00000   -0.00321    2.34548
  3 O     2.46492    0.00047   -0.42149
  4 O    -2.46492    0.00047   -0.42149
  5 O     0.00000   -0.01392    2.34085
  6 O    -0.00000    0.00289   -3.02458
  7 Mo    0.00000   -0.16958   -0.17463
  8 Mo   -0.00000    0.05871   -0.19219
  9 O     2.62514    0.02085   -0.24505
 10 O    -2.62514    0.02085   -0.24505
 11 O     0.00000   -0.02735    2.22296
 12 O    -0.00000    0.01829    0.03872
 13 Mo    0.00000   -0.10730    0.02184
 14 Mo   -0.00000    0.02321    0.00023
 15 O    -0.00430   -0.00437    0.00664
 16 O     0.00430   -0.00437    0.00664
 17 O     0.00000   -0.13092    0.20071
 18 O    -0.00000    0.00570   -0.03750
 19 Mo    0.00000   -0.01866    0.33151
 20 Mo   -0.00000    0.09406   -0.75182
 21 O    -0.11987    0.13884    0.14180
 22 O     0.11987    0.13884    0.14180
 23 O     0.00000   -0.01450   -0.33093
 24 O     0.00000   -0.00216    0.80283
 25 Mo    0.00000   -0.01146   -3.12792
 26 Mo    0.00000   -0.00171    2.35856
 27 O     2.46920   -0.00016   -0.42290
 28 O    -2.46920   -0.00016   -0.42290
 29 O    -0.00000    0.00726    2.32463
 30 O     0.00000   -0.01866   -3.00954
 31 Mo   -0.00000    0.26200   -0.09153
 32 Mo    0.00000   -0.01434   -0.00784
 33 O     2.61251   -0.02714   -0.26525
 34 O    -2.61251   -0.02714   -0.26525
 35 O    -0.00000    0.03472    2.21495
 36 O     0.00000   -0.02280    0.06335
 37 Mo   -0.00000    0.00832   -0.00779
 38 Mo    0.00000   -0.00899    0.02578
 39 O     0.00598   -0.00966    0.01010
 40 O    -0.00598   -0.00966    0.01010
 41 O     0.00000   -0.07269    0.55900
 42 O     0.00000    0.00202   -0.07389
 43 Mo   -0.00000    0.00298    0.20103
 44 Mo    0.00000   -0.16441   -0.53982
 45 O     0.04318   -0.06646   -0.09397
 46 O    -0.04318   -0.06646   -0.09397
 47 O    -0.00000    0.07344   -0.14130
 48 O     0.00000   -0.00301    0.79240
 49 Mo   -0.00000    0.02197   -3.11396
 50 Mo   -0.00000    0.00463    2.33889
 51 O     2.46476   -0.00005   -0.42436
 52 O    -2.46476   -0.00005   -0.42436
 53 O    -0.00000    0.02283    2.33778
 54 O    -0.00000    0.00605   -3.00254
 55 Mo    0.00000   -0.03248    0.12635
 56 Mo    0.00000   -0.02243   -0.06627
 57 O     2.60167    0.02860   -0.27245
 58 O    -2.60167    0.02860   -0.27245
 59 O     0.00000   -0.06403    2.45663
 60 O     0.00000   -0.01202    0.04138
 61 Mo   -0.00000    0.13548   -0.02071
 62 Mo    0.00000   -0.01122   -0.02036
 63 O     0.00459    0.00184    0.00680
 64 O    -0.00459    0.00184    0.00680
 65 O    -0.00000    0.09531   -0.09818
 66 O    -0.00000    0.00806   -0.00480
 67 Mo    0.00000   -0.01672    0.37575
 68 Mo   -0.00000    0.04012    0.35673
 69 O    -0.01870   -0.04192   -0.00946
 70 O     0.01870   -0.04192   -0.00946
 71 O     0.00000   -0.06575   -0.27989
 72 O     0.00000   -0.03896    0.29970
 73 N    -0.00000    0.02911   -0.30103
 74 O    -0.00000    0.08042    0.13183
 75 N     0.00000   -0.00057   -0.04137

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.538502   26.806742    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.363102   25.592615    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.818889   24.919575    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.424272   24.783172    ( 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  05:30:53  -3.76   +inf  -638.814909    3      1      
iter:   2  05:33:09  -3.24  -2.89  -639.426021    3      1      
iter:   3  05:35:26  -3.56  -2.16  -638.781627    3      1      
iter:   4  05:37:42  -4.07  -3.27  -638.779135    3      1      
iter:   5  05:39:58  -4.62  -3.55  -638.776230    3      1      
iter:   6  05:42:16  -4.68  -3.86  -638.773924    3      1      
iter:   7  05:44:32  -5.05  -4.29  -638.773569    2      1      
iter:   8  05:46:49  -5.15  -4.10  -638.775704    2      1      
iter:   9  05:49:06  -5.26  -3.86  -638.773935    3      1      
iter:  10  05:51:22  -5.79  -4.45  -638.774154    2      1      
iter:  11  05:53:39  -6.04  -4.41  -638.773760    2      1      
iter:  12  05:55:56  -5.99  -4.36  -638.774043    2      1      
iter:  13  05:58:13  -6.25  -4.78  -638.773932    2      1      
iter:  14  06:00:29  -6.67  -4.93  -638.774101    2      1      
iter:  15  06:02:39  -6.95  -4.81  -638.773988    2      1      
iter:  16  06:04:50  -7.33  -5.14  -638.773975    2      1      
iter:  17  06:07:00  -7.53  -5.12  -638.774022    2      1      

Converged after 17 iterations.

Dipole moment: (-59.249528, -45.061458, -1.083139) |e|*Ang

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

Kinetic:       +209.926907
Potential:     -418.243996
External:        +0.000000
XC:            -443.281022
Entropy (-ST):   -1.282671
Local:          +13.465423
--------------------------
Free energy:   -639.415358
Extrapolated:  -638.774022

Fermi level: -5.89954

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.76972    0.04766
  0   322     -5.75673    0.04298
  0   323     -5.71099    0.02928
  0   324     -5.70700    0.02828

  1   321     -6.01396    0.33709
  1   322     -5.99390    0.31992
  1   323     -5.96234    0.28980
  1   324     -5.93476    0.26096



Forces in eV/Ang:
  0 O    -0.00000    0.00801    0.80716
  1 Mo    0.00000   -0.02446   -3.09119
  2 Mo    0.00000   -0.00320    2.34494
  3 O     2.46432    0.00046   -0.42159
  4 O    -2.46432    0.00046   -0.42159
  5 O     0.00000   -0.01388    2.34082
  6 O    -0.00000    0.00291   -3.02481
  7 Mo    0.00000   -0.16960   -0.17500
  8 Mo   -0.00000    0.05872   -0.19251
  9 O     2.62490    0.02084   -0.24528
 10 O    -2.62490    0.02084   -0.24528
 11 O     0.00000   -0.02734    2.22272
 12 O    -0.00000    0.01837    0.03870
 13 Mo    0.00000   -0.10759    0.02133
 14 Mo   -0.00000    0.02322    0.00007
 15 O    -0.00416   -0.00434    0.00659
 16 O     0.00416   -0.00434    0.00659
 17 O     0.00000   -0.13014    0.19878
 18 O    -0.00000    0.00581   -0.03717
 19 Mo    0.00000   -0.01836    0.33142
 20 Mo   -0.00000    0.09422   -0.74830
 21 O    -0.11996    0.13912    0.14038
 22 O     0.11996    0.13912    0.14038
 23 O     0.00000   -0.01475   -0.33342
 24 O     0.00000   -0.00217    0.80326
 25 Mo    0.00000   -0.01151   -3.12875
 26 Mo    0.00000   -0.00172    2.35798
 27 O     2.46860   -0.00014   -0.42300
 28 O    -2.46860   -0.00014   -0.42300
 29 O    -0.00000    0.00725    2.32453
 30 O     0.00000   -0.01864   -3.00976
 31 Mo   -0.00000    0.26208   -0.09183
 32 Mo    0.00000   -0.01439   -0.00811
 33 O     2.61223   -0.02712   -0.26547
 34 O    -2.61223   -0.02712   -0.26547
 35 O    -0.00000    0.03475    2.21484
 36 O     0.00000   -0.02279    0.06325
 37 Mo    0.00000    0.00787   -0.00804
 38 Mo    0.00000   -0.00881    0.02536
 39 O     0.00629   -0.00968    0.01018
 40 O    -0.00629   -0.00968    0.01018
 41 O     0.00000   -0.07296    0.56091
 42 O     0.00000    0.00199   -0.07390
 43 Mo   -0.00000    0.00258    0.20143
 44 Mo    0.00000   -0.15260   -0.50344
 45 O     0.03888   -0.06483   -0.08927
 46 O    -0.03888   -0.06483   -0.08927
 47 O    -0.00000    0.07324   -0.14344
 48 O     0.00000   -0.00303    0.79283
 49 Mo   -0.00000    0.02203   -3.11478
 50 Mo   -0.00000    0.00464    2.33831
 51 O     2.46417   -0.00007   -0.42446
 52 O    -2.46417   -0.00007   -0.42446
 53 O    -0.00000    0.02279    2.33777
 54 O    -0.00000    0.00601   -3.00273
 55 Mo    0.00000   -0.03252    0.12610
 56 Mo    0.00000   -0.02239   -0.06658
 57 O     2.60137    0.02860   -0.27268
 58 O    -2.60137    0.02860   -0.27268
 59 O     0.00000   -0.06407    2.45641
 60 O     0.00000   -0.01215    0.04145
 61 Mo   -0.00000    0.13641   -0.02126
 62 Mo    0.00000   -0.01136   -0.02086
 63 O     0.00487    0.00179    0.00690
 64 O    -0.00487    0.00179    0.00690
 65 O    -0.00000    0.09522   -0.09878
 66 O     0.00000    0.00791   -0.00484
 67 Mo    0.00000   -0.01687    0.37751
 68 Mo   -0.00000    0.03811    0.36039
 69 O    -0.02035   -0.04341   -0.00896
 70 O     0.02035   -0.04341   -0.00896
 71 O     0.00000   -0.06545   -0.28207
 72 O     0.00000   -0.04771    0.16120
 73 N    -0.00000    0.01459   -0.16111
 74 O    -0.00000    0.05147    0.09022
 75 N    -0.00000    0.02315   -0.05585

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.541228   26.811198    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.368803   25.592459    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.823815   24.922021    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.426288   24.785052    ( 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  06:12:21  -3.40   +inf  -638.783741    3      1      
iter:   2  06:14:39  -3.91  -3.35  -638.789138    3      1      
iter:   3  06:16:56  -4.10  -2.95  -638.806255    3      1      
iter:   4  06:19:13  -4.40  -2.96  -638.777039    2      1      
iter:   5  06:21:30  -4.56  -3.55  -638.773222    3      1      
iter:   6  06:23:48  -4.80  -3.77  -638.774197    2      1      
iter:   7  06:26:05  -4.76  -4.05  -638.773001    2      1      
iter:   8  06:28:22  -4.99  -4.00  -638.773833    2      1      
iter:   9  06:30:38  -5.34  -4.33  -638.774010    2      1      
iter:  10  06:32:54  -5.68  -4.26  -638.773713    2      1      
iter:  11  06:35:11  -5.78  -4.35  -638.774176    2      1      
iter:  12  06:37:28  -6.12  -4.38  -638.773600    2      1      
iter:  13  06:39:44  -6.36  -4.56  -638.773748    2      1      
iter:  14  06:42:01  -6.73  -4.82  -638.773566    2      1      
iter:  15  06:44:18  -6.97  -4.81  -638.773542    2      1      
iter:  16  06:46:33  -7.13  -4.79  -638.773750    2      1      
iter:  17  06:48:44  -7.42  -4.74  -638.773631    2      1      

Converged after 17 iterations.

Dipole moment: (-59.249590, -45.060055, -1.095046) |e|*Ang

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

Kinetic:       +209.419833
Potential:     -417.844308
External:        +0.000000
XC:            -443.171384
Entropy (-ST):   -1.284235
Local:          +13.464346
--------------------------
Free energy:   -639.415749
Extrapolated:  -638.773631

Fermi level: -5.91077

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.78117    0.04774
  0   322     -5.76825    0.04308
  0   323     -5.72248    0.02935
  0   324     -5.71826    0.02829

  1   321     -6.02525    0.33714
  1   322     -6.00525    0.32003
  1   323     -5.97341    0.28963
  1   324     -5.94646    0.26147



Forces in eV/Ang:
  0 O    -0.00000    0.00801    0.80744
  1 Mo    0.00000   -0.02446   -3.09130
  2 Mo    0.00000   -0.00321    2.34516
  3 O     2.46478    0.00046   -0.42157
  4 O    -2.46478    0.00046   -0.42157
  5 O     0.00000   -0.01388    2.34068
  6 O    -0.00000    0.00289   -3.02467
  7 Mo    0.00000   -0.16958   -0.17471
  8 Mo   -0.00000    0.05871   -0.19222
  9 O     2.62505    0.02083   -0.24513
 10 O    -2.62505    0.02083   -0.24513
 11 O     0.00000   -0.02735    2.22284
 12 O    -0.00000    0.01843    0.03877
 13 Mo    0.00000   -0.10787    0.02165
 14 Mo   -0.00000    0.02324    0.00054
 15 O    -0.00408   -0.00441    0.00669
 16 O     0.00408   -0.00441    0.00669
 17 O     0.00000   -0.12909    0.19818
 18 O    -0.00000    0.00599   -0.03745
 19 Mo    0.00000   -0.01845    0.33310
 20 Mo   -0.00000    0.09327   -0.74431
 21 O    -0.12070    0.13907    0.14033
 22 O     0.12070    0.13907    0.14033
 23 O     0.00000   -0.01476   -0.33625
 24 O     0.00000   -0.00217    0.80356
 25 Mo    0.00000   -0.01154   -3.12885
 26 Mo    0.00000   -0.00171    2.35822
 27 O     2.46907   -0.00013   -0.42299
 28 O    -2.46907   -0.00013   -0.42299
 29 O    -0.00000    0.00726    2.32440
 30 O     0.00000   -0.01867   -3.00960
 31 Mo   -0.00000    0.26209   -0.09144
 32 Mo    0.00000   -0.01442   -0.00772
 33 O     2.61231   -0.02711   -0.26535
 34 O    -2.61231   -0.02711   -0.26535
 35 O    -0.00000    0.03470    2.21494
 36 O     0.00000   -0.02282    0.06328
 37 Mo    0.00000    0.00753   -0.00706
 38 Mo    0.00000   -0.00883    0.02603
 39 O     0.00641   -0.00971    0.01026
 40 O    -0.00641   -0.00971    0.01026
 41 O     0.00000   -0.07281    0.56224
 42 O     0.00000    0.00138   -0.07466
 43 Mo   -0.00000    0.00248    0.20354
 44 Mo    0.00000   -0.13201   -0.47012
 45 O     0.03266   -0.06182   -0.08299
 46 O    -0.03266   -0.06182   -0.08299
 47 O    -0.00000    0.07393   -0.14534
 48 O     0.00000   -0.00303    0.79310
 49 Mo   -0.00000    0.02206   -3.11488
 50 Mo   -0.00000    0.00463    2.33853
 51 O     2.46463   -0.00008   -0.42444
 52 O    -2.46463   -0.00008   -0.42444
 53 O    -0.00000    0.02278    2.33760
 54 O    -0.00000    0.00606   -3.00252
 55 Mo    0.00000   -0.03255    0.12642
 56 Mo    0.00000   -0.02236   -0.06647
 57 O     2.60145    0.02861   -0.27254
 58 O    -2.60145    0.02861   -0.27254
 59 O     0.00000   -0.06405    2.45667
 60 O     0.00000   -0.01209    0.04179
 61 Mo   -0.00000    0.13716   -0.02094
 62 Mo    0.00000   -0.01131   -0.02021
 63 O     0.00485    0.00188    0.00694
 64 O    -0.00485    0.00188    0.00694
 65 O    -0.00000    0.09541   -0.09857
 66 O     0.00000    0.00802   -0.00493
 67 Mo    0.00000   -0.01634    0.38240
 68 Mo   -0.00000    0.03527    0.36374
 69 O    -0.02178   -0.04466   -0.01088
 70 O     0.02178   -0.04466   -0.01088
 71 O     0.00000   -0.06675   -0.28463
 72 O     0.00000   -0.05841   -0.05289
 73 N     0.00000   -0.00423    0.03695
 74 O     0.00000   -0.01981    0.03517
 75 N    -0.00000    0.07021   -0.04488

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.550641   26.815452    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.380311   25.593039    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.833446   24.920427    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.431617   24.786762    ( 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  06:54:07  -3.02   +inf  -638.791688    3      1      
iter:   2  06:56:24  -3.45  -3.11  -638.962673    3      1      
iter:   3  06:58:42  -3.78  -2.42  -638.779783    3      1      
iter:   4  07:00:58  -4.12  -3.37  -638.778207    3      1      
iter:   5  07:03:15  -4.24  -3.40  -638.770547    3      1      
iter:   6  07:05:33  -4.64  -3.72  -638.771706    3      1      
iter:   7  07:07:50  -4.47  -4.15  -638.771234    2      1      
iter:   8  07:10:06  -4.96  -4.06  -638.772554    2      1      
iter:   9  07:12:23  -5.33  -4.02  -638.771379    2      1      
iter:  10  07:14:40  -5.34  -4.18  -638.771536    2      1      
iter:  11  07:16:56  -5.69  -4.50  -638.771806    2      1      
iter:  12  07:19:14  -6.03  -4.58  -638.771513    2      1      
iter:  13  07:21:31  -6.26  -4.55  -638.771552    2      1      
iter:  14  07:23:47  -6.55  -4.75  -638.771782    2      1      
iter:  15  07:26:04  -7.05  -4.66  -638.771602    2      1      
iter:  16  07:28:21  -6.89  -5.03  -638.771575    2      1      
iter:  17  07:30:36  -7.18  -5.02  -638.771624    2      1      
iter:  18  07:32:54  -7.36  -5.21  -638.771504    2      1      
iter:  19  07:35:11  -7.69  -4.83  -638.771662    2      1      

Converged after 19 iterations.

Dipole moment: (-59.249585, -45.061077, -1.103297) |e|*Ang

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

Kinetic:       +209.165527
Potential:     -417.642436
External:        +0.000000
XC:            -443.118712
Entropy (-ST):   -1.285365
Local:          +13.466642
--------------------------
Free energy:   -639.414345
Extrapolated:  -638.771662

Fermi level: -5.91888

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.78911    0.04768
  0   322     -5.77647    0.04312
  0   323     -5.73131    0.02953
  0   324     -5.72645    0.02831

  1   321     -6.03349    0.33724
  1   322     -6.01324    0.31992
  1   323     -5.98164    0.28976
  1   324     -5.95526    0.26221



Forces in eV/Ang:
  0 O    -0.00000    0.00801    0.80786
  1 Mo    0.00000   -0.02447   -3.09203
  2 Mo    0.00000   -0.00321    2.34482
  3 O     2.46432    0.00046   -0.42163
  4 O    -2.46432    0.00046   -0.42163
  5 O     0.00000   -0.01388    2.34058
  6 O    -0.00000    0.00287   -3.02474
  7 Mo    0.00000   -0.16955   -0.17485
  8 Mo   -0.00000    0.05870   -0.19221
  9 O     2.62501    0.02085   -0.24533
 10 O    -2.62501    0.02085   -0.24533
 11 O     0.00000   -0.02733    2.22265
 12 O    -0.00000    0.01829    0.03813
 13 Mo    0.00000   -0.10852    0.02093
 14 Mo   -0.00000    0.02325   -0.00045
 15 O    -0.00396   -0.00439    0.00613
 16 O     0.00396   -0.00439    0.00613
 17 O     0.00000   -0.12776    0.19754
 18 O    -0.00000    0.00636   -0.03828
 19 Mo    0.00000   -0.01792    0.33417
 20 Mo   -0.00000    0.09313   -0.74303
 21 O    -0.12126    0.13906    0.14026
 22 O     0.12126    0.13906    0.14026
 23 O     0.00000   -0.01482   -0.33702
 24 O     0.00000   -0.00218    0.80399
 25 Mo    0.00000   -0.01155   -3.12957
 26 Mo    0.00000   -0.00172    2.35786
 27 O     2.46862   -0.00013   -0.42306
 28 O    -2.46862   -0.00013   -0.42306
 29 O    -0.00000    0.00725    2.32429
 30 O     0.00000   -0.01864   -3.00972
 31 Mo   -0.00000    0.26208   -0.09149
 32 Mo    0.00000   -0.01444   -0.00774
 33 O     2.61217   -0.02710   -0.26554
 34 O    -2.61217   -0.02710   -0.26554
 35 O    -0.00000    0.03466    2.21468
 36 O     0.00000   -0.02283    0.06280
 37 Mo    0.00000    0.00784   -0.00711
 38 Mo    0.00000   -0.00862    0.02490
 39 O     0.00649   -0.00971    0.00984
 40 O    -0.00649   -0.00971    0.00984
 41 O     0.00000   -0.07266    0.56193
 42 O     0.00000    0.00076   -0.07467
 43 Mo    0.00000    0.00174    0.20571
 44 Mo    0.00000   -0.09566   -0.47768
 45 O     0.02432   -0.05837   -0.07534
 46 O    -0.02432   -0.05837   -0.07534
 47 O    -0.00000    0.07275   -0.14623
 48 O     0.00000   -0.00304    0.79354
 49 Mo   -0.00000    0.02210   -3.11559
 50 Mo   -0.00000    0.00464    2.33815
 51 O     2.46417   -0.00007   -0.42451
 52 O    -2.46417   -0.00007   -0.42451
 53 O    -0.00000    0.02276    2.33750
 54 O    -0.00000    0.00605   -3.00257
 55 Mo    0.00000   -0.03255    0.12633
 56 Mo    0.00000   -0.02230   -0.06664
 57 O     2.60133    0.02861   -0.27272
 58 O    -2.60133    0.02861   -0.27272
 59 O     0.00000   -0.06404    2.45647
 60 O     0.00000   -0.01180    0.04158
 61 Mo   -0.00000    0.13733   -0.02147
 62 Mo    0.00000   -0.01152   -0.02113
 63 O     0.00491    0.00190    0.00643
 64 O    -0.00491    0.00190    0.00643
 65 O    -0.00000    0.09627   -0.09951
 66 O     0.00000    0.00797   -0.00512
 67 Mo    0.00000   -0.01446    0.38508
 68 Mo   -0.00000    0.02983    0.36562
 69 O    -0.01973   -0.04382   -0.01861
 70 O     0.01973   -0.04382   -0.01861
 71 O     0.00000   -0.06789   -0.28654
 72 O     0.00000   -0.10412   -0.22042
 73 N    -0.00000    0.01718    0.22978
 74 O     0.00000   -0.09636    0.00631
 75 N    -0.00000    0.15396   -0.06302

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                  NO               
          O       N Mo             
           Mo   O  Mo  O           
        O   O                      
         Mo   O     OO             
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.564007   26.822444    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.396644   25.598725    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.845840   24.916277    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.440026   24.789138    ( 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  07:40:33  -2.76   +inf  -638.770518    3      1      
iter:   2  07:42:50  -3.47  -3.28  -638.851851    3      1      
iter:   3  07:45:07  -3.87  -2.70  -638.771512    3      1      
iter:   4  07:47:24  -4.08  -3.74  -638.768851    3      1      
iter:   5  07:49:41  -4.00  -3.60  -638.767879    3      1      
iter:   6  07:51:58  -4.71  -3.55  -638.768621    3      1      
iter:   7  07:54:15  -4.73  -3.94  -638.767706    2      1      
iter:   8  07:56:31  -4.97  -4.11  -638.769072    2      1      
iter:   9  07:58:48  -5.22  -4.00  -638.768009    2      1      
iter:  10  08:01:04  -5.42  -4.26  -638.768071    2      1      
iter:  11  08:03:22  -5.67  -4.54  -638.768115    2      1      
iter:  12  08:05:39  -6.04  -4.64  -638.767774    2      1      
iter:  13  08:07:56  -6.27  -4.47  -638.767880    2      1      
iter:  14  08:10:12  -6.47  -4.64  -638.768537    2      1      
iter:  15  08:12:29  -6.80  -4.25  -638.767976    2      1      
iter:  16  08:14:46  -7.08  -4.98  -638.767993    2      1      
iter:  17  08:17:04  -7.14  -5.03  -638.768152    2      1      
iter:  18  08:19:20  -7.13  -4.83  -638.767999    2      1      
iter:  19  08:21:36  -7.40  -5.02  -638.767982    2      1      

Converged after 19 iterations.

Dipole moment: (-59.249562, -45.065585, -1.106337) |e|*Ang

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

Kinetic:       +209.144918
Potential:     -417.622129
External:        +0.000000
XC:            -443.116330
Entropy (-ST):   -1.286817
Local:          +13.468967
--------------------------
Free energy:   -639.411391
Extrapolated:  -638.767982

Fermi level: -5.92180

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.79217    0.04773
  0   322     -5.77952    0.04316
  0   323     -5.73446    0.02959
  0   324     -5.72944    0.02833

  1   321     -6.03655    0.33736
  1   322     -6.01641    0.32015
  1   323     -5.98457    0.28976
  1   324     -5.95846    0.26251



Forces in eV/Ang:
  0 O    -0.00000    0.00801    0.80767
  1 Mo    0.00000   -0.02450   -3.09285
  2 Mo    0.00000   -0.00321    2.34394
  3 O     2.46437    0.00046   -0.42196
  4 O    -2.46437    0.00046   -0.42196
  5 O     0.00000   -0.01392    2.34047
  6 O    -0.00000    0.00287   -3.02566
  7 Mo    0.00000   -0.16951   -0.17489
  8 Mo   -0.00000    0.05869   -0.19211
  9 O     2.62564    0.02083   -0.24512
 10 O    -2.62564    0.02083   -0.24512
 11 O     0.00000   -0.02731    2.22331
 12 O    -0.00000    0.01817    0.03832
 13 Mo    0.00000   -0.10912    0.02257
 14 Mo   -0.00000    0.02311    0.00120
 15 O    -0.00379   -0.00439    0.00696
 16 O     0.00379   -0.00439    0.00696
 17 O     0.00000   -0.12623    0.19960
 18 O    -0.00000    0.00688   -0.03808
 19 Mo    0.00000   -0.01769    0.33495
 20 Mo   -0.00000    0.09250   -0.74598
 21 O    -0.12217    0.13858    0.14107
 22 O     0.12217    0.13858    0.14107
 23 O     0.00000   -0.01517   -0.33755
 24 O     0.00000   -0.00219    0.80380
 25 Mo    0.00000   -0.01151   -3.13037
 26 Mo    0.00000   -0.00171    2.35701
 27 O     2.46869   -0.00013   -0.42339
 28 O    -2.46869   -0.00013   -0.42339
 29 O    -0.00000    0.00725    2.32418
 30 O     0.00000   -0.01861   -3.01063
 31 Mo   -0.00000    0.26205   -0.09146
 32 Mo    0.00000   -0.01443   -0.00774
 33 O     2.61271   -0.02707   -0.26537
 34 O    -2.61271   -0.02707   -0.26537
 35 O    -0.00000    0.03464    2.21524
 36 O     0.00000   -0.02285    0.06294
 37 Mo   -0.00000    0.00854   -0.00522
 38 Mo    0.00000   -0.00847    0.02656
 39 O     0.00664   -0.00974    0.01065
 40 O    -0.00664   -0.00974    0.01065
 41 O     0.00000   -0.07249    0.56106
 42 O     0.00000   -0.00007   -0.07440
 43 Mo   -0.00000    0.00219    0.20637
 44 Mo    0.00000   -0.05309   -0.49051
 45 O     0.01469   -0.05489   -0.06645
 46 O    -0.01469   -0.05489   -0.06645
 47 O    -0.00000    0.07240   -0.14621
 48 O     0.00000   -0.00303    0.79335
 49 Mo   -0.00000    0.02212   -3.11637
 50 Mo   -0.00000    0.00463    2.33725
 51 O     2.46423   -0.00007   -0.42484
 52 O    -2.46423   -0.00007   -0.42484
 53 O    -0.00000    0.02277    2.33743
 54 O    -0.00000    0.00602   -3.00343
 55 Mo    0.00000   -0.03255    0.12623
 56 Mo    0.00000   -0.02225   -0.06687
 57 O     2.60187    0.02862   -0.27251
 58 O    -2.60187    0.02862   -0.27251
 59 O     0.00000   -0.06403    2.45715
 60 O     0.00000   -0.01147    0.04229
 61 Mo   -0.00000    0.13707   -0.01988
 62 Mo    0.00000   -0.01162   -0.01938
 63 O     0.00498    0.00202    0.00714
 64 O    -0.00498    0.00202    0.00714
 65 O    -0.00000    0.09732   -0.09938
 66 O    -0.00000    0.00833   -0.00497
 67 Mo    0.00000   -0.01123    0.38825
 68 Mo   -0.00000    0.02142    0.36922
 69 O    -0.01630   -0.04314   -0.02898
 70 O     0.01630   -0.04314   -0.02898
 71 O     0.00000   -0.07021   -0.28835
 72 O     0.00000   -0.06682   -0.26538
 73 N     0.00000   -0.15157    0.18681
 74 O     0.00000   -0.16904   -0.00488
 75 N    -0.00000    0.23673   -0.00937

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                  NO               
          O       N Mo             
           Mo   O  Mo  O           
        O   O                      
         Mo   O     OO             
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.578178   26.828783    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.408072   25.604733    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.855388   24.909609    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.447098   24.790340    ( 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  08:31:22  -2.89   +inf  -638.795887    3      1      
iter:   2  08:33:39  -3.27  -2.97  -639.114785    3      1      
iter:   3  08:35:55  -3.64  -2.29  -638.782224    3      1      
iter:   4  08:38:12  -4.03  -3.08  -638.771450    3      1      
iter:   5  08:40:29  -4.38  -3.51  -638.768698    3      1      
iter:   6  08:42:47  -4.55  -3.64  -638.765177    3      1      
iter:   7  08:45:04  -4.65  -4.14  -638.764764    2      1      
iter:   8  08:47:21  -4.99  -4.13  -638.765587    2      1      
iter:   9  08:49:39  -5.37  -4.35  -638.764994    2      1      
iter:  10  08:51:55  -5.78  -4.18  -638.766016    2      1      
iter:  11  08:54:12  -5.84  -4.22  -638.765245    3      1      
iter:  12  08:56:30  -5.89  -4.25  -638.765832    2      1      
iter:  13  08:58:46  -6.30  -4.37  -638.765508    2      1      
iter:  14  09:01:03  -6.62  -4.73  -638.765339    2      1      
iter:  15  09:03:20  -6.86  -5.01  -638.765280    2      1      
iter:  16  09:05:36  -7.10  -5.01  -638.765508    2      1      
iter:  17  09:07:53  -7.43  -4.76  -638.765346    2      1      

Converged after 17 iterations.

Dipole moment: (-59.249543, -45.069627, -1.105779) |e|*Ang

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

Kinetic:       +209.153801
Potential:     -417.630949
External:        +0.000000
XC:            -443.112741
Entropy (-ST):   -1.286688
Local:          +13.467887
--------------------------
Free energy:   -639.408690
Extrapolated:  -638.765346

Fermi level: -5.92109

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.79144    0.04773
  0   322     -5.77865    0.04310
  0   323     -5.73414    0.02969
  0   324     -5.72883    0.02835

  1   321     -6.03572    0.33726
  1   322     -6.01554    0.32001
  1   323     -5.98391    0.28981
  1   324     -5.95776    0.26252



Forces in eV/Ang:
  0 O    -0.00000    0.00800    0.80785
  1 Mo    0.00000   -0.02450   -3.09163
  2 Mo    0.00000   -0.00319    2.34534
  3 O     2.46475    0.00047   -0.42141
  4 O    -2.46475    0.00047   -0.42141
  5 O     0.00000   -0.01391    2.34089
  6 O    -0.00000    0.00288   -3.02471
  7 Mo    0.00000   -0.16951   -0.17460
  8 Mo   -0.00000    0.05867   -0.19159
  9 O     2.62526    0.02085   -0.24508
 10 O    -2.62526    0.02085   -0.24508
 11 O     0.00000   -0.02725    2.22312
 12 O    -0.00000    0.01818    0.03798
 13 Mo    0.00000   -0.10934    0.02198
 14 Mo   -0.00000    0.02286    0.00065
 15 O    -0.00393   -0.00436    0.00667
 16 O     0.00393   -0.00436    0.00667
 17 O     0.00000   -0.12605    0.20127
 18 O    -0.00000    0.00703   -0.03904
 19 Mo    0.00000   -0.01790    0.33368
 20 Mo   -0.00000    0.09363   -0.75398
 21 O    -0.12180    0.13854    0.14148
 22 O     0.12180    0.13854    0.14148
 23 O     0.00000   -0.01534   -0.33679
 24 O     0.00000   -0.00219    0.80395
 25 Mo    0.00000   -0.01143   -3.12911
 26 Mo    0.00000   -0.00172    2.35842
 27 O     2.46906   -0.00013   -0.42285
 28 O    -2.46906   -0.00013   -0.42285
 29 O    -0.00000    0.00723    2.32460
 30 O     0.00000   -0.01862   -3.00965
 31 Mo   -0.00000    0.26209   -0.09112
 32 Mo    0.00000   -0.01439   -0.00754
 33 O     2.61230   -0.02709   -0.26528
 34 O    -2.61230   -0.02709   -0.26528
 35 O    -0.00000    0.03463    2.21497
 36 O     0.00000   -0.02288    0.06283
 37 Mo   -0.00000    0.00921   -0.00635
 38 Mo    0.00000   -0.00830    0.02542
 39 O     0.00642   -0.00970    0.01041
 40 O    -0.00642   -0.00970    0.01041
 41 O     0.00000   -0.07246    0.55826
 42 O     0.00000   -0.00054   -0.07364
 43 Mo   -0.00000    0.00292    0.20596
 44 Mo    0.00000   -0.03594   -0.52767
 45 O     0.00944   -0.05432   -0.06133
 46 O    -0.00944   -0.05432   -0.06133
 47 O    -0.00000    0.07080   -0.14538
 48 O     0.00000   -0.00302    0.79353
 49 Mo   -0.00000    0.02205   -3.11513
 50 Mo   -0.00000    0.00461    2.33866
 51 O     2.46460   -0.00008   -0.42429
 52 O    -2.46460   -0.00008   -0.42429
 53 O    -0.00000    0.02278    2.33788
 54 O    -0.00000    0.00601   -3.00247
 55 Mo    0.00000   -0.03257    0.12655
 56 Mo    0.00000   -0.02226   -0.06655
 57 O     2.60150    0.02864   -0.27242
 58 O    -2.60150    0.02864   -0.27242
 59 O     0.00000   -0.06405    2.45685
 60 O     0.00000   -0.01135    0.04220
 61 Mo   -0.00000    0.13638   -0.02059
 62 Mo    0.00000   -0.01165   -0.02005
 63 O     0.00486    0.00205    0.00678
 64 O    -0.00486    0.00205    0.00678
 65 O    -0.00000    0.09842   -0.10009
 66 O    -0.00000    0.00872   -0.00507
 67 Mo    0.00000   -0.00871    0.38786
 68 Mo   -0.00000    0.01664    0.36812
 69 O    -0.00934   -0.04057   -0.03996
 70 O     0.00934   -0.04057   -0.03996
 71 O     0.00000   -0.07100   -0.28848
 72 O     0.00000   -0.01186   -0.32289
 73 N     0.00000   -0.16762    0.28940
 74 O     0.00000   -0.20310    0.03201
 75 N    -0.00000    0.24989    0.03660

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                  NO               
          O       N Mo             
           Mo   O  Mo  O           
        O   O                      
         Mo   O     OO             
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.592163   26.833705    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.415625   25.611732    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.862070   24.902636    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.452746   24.790696    ( 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  09:23:49  -3.00   +inf  -638.773368    3      1      
iter:   2  09:26:06  -3.72  -3.42  -638.802671    3      1      
iter:   3  09:28:23  -4.07  -2.73  -638.769478    3      1      
iter:   4  09:30:40  -4.46  -3.62  -638.767646    2      1      
iter:   5  09:32:56  -4.72  -3.71  -638.765542    3      1      
iter:   6  09:35:14  -4.95  -4.07  -638.765903    2      1      
iter:   7  09:37:31  -5.03  -4.18  -638.765100    2      1      
iter:   8  09:39:48  -5.26  -4.16  -638.765918    2      1      
iter:   9  09:42:05  -5.57  -4.32  -638.765512    2      1      
iter:  10  09:44:22  -5.85  -4.47  -638.765772    2      1      
iter:  11  09:46:40  -5.95  -4.57  -638.765845    2      1      
iter:  12  09:48:56  -6.20  -4.54  -638.765503    2      1      
iter:  13  09:51:13  -6.46  -4.61  -638.765544    2      1      
iter:  14  09:53:30  -6.71  -4.93  -638.765459    1      1      
iter:  15  09:55:47  -7.03  -4.88  -638.765704    2      1      
iter:  16  09:58:03  -7.28  -4.74  -638.765569    2      1      
iter:  17  10:00:20  -7.73  -5.23  -638.765582    2      1      

Converged after 17 iterations.

Dipole moment: (-59.249488, -45.074862, -1.100051) |e|*Ang

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

Kinetic:       +209.343436
Potential:     -417.793468
External:        +0.000000
XC:            -443.139281
Entropy (-ST):   -1.285527
Local:          +13.466496
--------------------------
Free energy:   -639.408346
Extrapolated:  -638.765582

Fermi level: -5.91570

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.78599    0.04770
  0   322     -5.77293    0.04299
  0   323     -5.72872    0.02968
  0   324     -5.72347    0.02836

  1   321     -6.03026    0.33721
  1   322     -6.01016    0.32002
  1   323     -5.97864    0.28993
  1   324     -5.95184    0.26195



Forces in eV/Ang:
  0 O    -0.00000    0.00798    0.80760
  1 Mo    0.00000   -0.02452   -3.09204
  2 Mo    0.00000   -0.00319    2.34470
  3 O     2.46449    0.00047   -0.42162
  4 O    -2.46449    0.00047   -0.42162
  5 O     0.00000   -0.01395    2.34075
  6 O    -0.00000    0.00288   -3.02510
  7 Mo    0.00000   -0.16951   -0.17497
  8 Mo   -0.00000    0.05867   -0.19174
  9 O     2.62533    0.02084   -0.24518
 10 O    -2.62533    0.02084   -0.24518
 11 O     0.00000   -0.02722    2.22319
 12 O    -0.00000    0.01809    0.03769
 13 Mo    0.00000   -0.10953    0.02241
 14 Mo   -0.00000    0.02266    0.00060
 15 O    -0.00384   -0.00431    0.00659
 16 O     0.00384   -0.00431    0.00659
 17 O     0.00000   -0.12658    0.20517
 18 O    -0.00000    0.00706   -0.03925
 19 Mo    0.00000   -0.01796    0.33322
 20 Mo   -0.00000    0.09485   -0.76573
 21 O    -0.12150    0.13809    0.14252
 22 O     0.12150    0.13809    0.14252
 23 O     0.00000   -0.01582   -0.33458
 24 O     0.00000   -0.00220    0.80365
 25 Mo    0.00000   -0.01132   -3.12949
 26 Mo    0.00000   -0.00172    2.35779
 27 O     2.46881   -0.00014   -0.42306
 28 O    -2.46881   -0.00014   -0.42306
 29 O    -0.00000    0.00722    2.32453
 30 O     0.00000   -0.01857   -3.01004
 31 Mo   -0.00000    0.26205   -0.09154
 32 Mo    0.00000   -0.01434   -0.00800
 33 O     2.61240   -0.02709   -0.26538
 34 O    -2.61240   -0.02709   -0.26538
 35 O    -0.00000    0.03464    2.21493
 36 O     0.00000   -0.02295    0.06285
 37 Mo   -0.00000    0.01054   -0.00662
 38 Mo    0.00000   -0.00823    0.02519
 39 O     0.00633   -0.00961    0.01030
 40 O    -0.00633   -0.00961    0.01030
 41 O     0.00000   -0.07267    0.55471
 42 O     0.00000   -0.00080   -0.07292
 43 Mo   -0.00000    0.00369    0.20554
 44 Mo    0.00000   -0.02902   -0.57077
 45 O     0.00844   -0.05539   -0.06080
 46 O    -0.00844   -0.05539   -0.06080
 47 O    -0.00000    0.06976   -0.14361
 48 O     0.00000   -0.00300    0.79328
 49 Mo   -0.00000    0.02196   -3.11552
 50 Mo   -0.00000    0.00461    2.33803
 51 O     2.46433   -0.00007   -0.42451
 52 O    -2.46433   -0.00007   -0.42451
 53 O    -0.00000    0.02282    2.33777
 54 O    -0.00000    0.00595   -3.00289
 55 Mo    0.00000   -0.03255    0.12614
 56 Mo    0.00000   -0.02229   -0.06683
 57 O     2.60163    0.02864   -0.27251
 58 O    -2.60163    0.02864   -0.27251
 59 O     0.00000   -0.06404    2.45678
 60 O     0.00000   -0.01111    0.04206
 61 Mo   -0.00000    0.13523   -0.02017
 62 Mo    0.00000   -0.01172   -0.01988
 63 O     0.00476    0.00203    0.00664
 64 O    -0.00476    0.00203    0.00664
 65 O    -0.00000    0.09916   -0.09980
 66 O    -0.00000    0.00921   -0.00501
 67 Mo    0.00000   -0.00624    0.38726
 68 Mo   -0.00000    0.01283    0.36670
 69 O    -0.00315   -0.03824   -0.04874
 70 O     0.00315   -0.03824   -0.04874
 71 O     0.00000   -0.07175   -0.28750
 72 O     0.00000   -0.01864   -0.26513
 73 N     0.00000   -0.10980    0.26626
 74 O     0.00000   -0.14523    0.04399
 75 N    -0.00000    0.18350    0.09964

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                  NO               
          O       N Mo             
           Mo   O  Mo  O           
        O   O                      
         Mo   O     OO             
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.604815   26.838608    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.419318   25.622833    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.866831   24.895430    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.459203   24.791798    ( 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  10:14:36  -2.93   +inf  -638.775805    3      1      
iter:   2  10:16:54  -3.53  -3.29  -638.820988    3      1      
iter:   3  10:19:11  -3.90  -2.66  -638.772827    3      1      
iter:   4  10:21:28  -4.20  -3.35  -638.768737    3      1      
iter:   5  10:23:45  -4.37  -3.79  -638.766688    3      1      
iter:   6  10:26:02  -4.43  -3.94  -638.767110    2      1      
iter:   7  10:28:20  -4.71  -3.99  -638.766322    2      1      
iter:   8  10:30:37  -5.08  -4.10  -638.767308    2      1      
iter:   9  10:32:55  -5.27  -4.10  -638.766525    2      1      
iter:  10  10:35:11  -5.37  -4.39  -638.766964    2      1      
iter:  11  10:37:28  -5.76  -4.37  -638.766668    2      1      
iter:  12  10:39:46  -6.22  -4.58  -638.766617    2      1      
iter:  13  10:42:04  -6.56  -4.70  -638.766573    2      1      
iter:  14  10:44:21  -6.76  -4.77  -638.766590    2      1      
iter:  15  10:46:39  -6.98  -4.88  -638.766616    2      1      
iter:  16  10:48:56  -7.21  -5.01  -638.766695    2      1      
iter:  17  10:51:14  -7.47  -5.13  -638.766485    2      1      

Converged after 17 iterations.

Dipole moment: (-59.249408, -45.082706, -1.084943) |e|*Ang

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

Kinetic:       +209.711660
Potential:     -418.103889
External:        +0.000000
XC:            -443.198985
Entropy (-ST):   -1.283350
Local:          +13.466403
--------------------------
Free energy:   -639.408160
Extrapolated:  -638.766485

Fermi level: -5.90059

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.77144    0.04791
  0   322     -5.75738    0.04284
  0   323     -5.71279    0.02947
  0   324     -5.70835    0.02836

  1   321     -6.01478    0.33690
  1   322     -5.99526    0.32020
  1   323     -5.96324    0.28964
  1   324     -5.93539    0.26050



Forces in eV/Ang:
  0 O    -0.00000    0.00794    0.80647
  1 Mo    0.00000   -0.02454   -3.09064
  2 Mo    0.00000   -0.00318    2.34636
  3 O     2.46592    0.00048   -0.42120
  4 O    -2.46592    0.00048   -0.42120
  5 O     0.00000   -0.01400    2.34145
  6 O    -0.00000    0.00288   -3.02382
  7 Mo    0.00000   -0.16947   -0.17405
  8 Mo   -0.00000    0.05870   -0.19057
  9 O     2.62526    0.02083   -0.24484
 10 O    -2.62526    0.02083   -0.24484
 11 O     0.00000   -0.02722    2.22315
 12 O    -0.00000    0.01813    0.03763
 13 Mo    0.00000   -0.10967    0.02311
 14 Mo   -0.00000    0.02230    0.00088
 15 O    -0.00427   -0.00431    0.00666
 16 O     0.00427   -0.00431    0.00666
 17 O     0.00000   -0.12831    0.21145
 18 O    -0.00000    0.00705   -0.03953
 19 Mo    0.00000   -0.01821    0.33091
 20 Mo   -0.00000    0.09868   -0.78422
 21 O    -0.12086    0.13721    0.14351
 22 O     0.12086    0.13721    0.14351
 23 O     0.00000   -0.01657   -0.33147
 24 O     0.00000   -0.00219    0.80246
 25 Mo    0.00000   -0.01115   -3.12804
 26 Mo    0.00000   -0.00172    2.35947
 27 O     2.47022   -0.00015   -0.42264
 28 O    -2.47022   -0.00015   -0.42264
 29 O    -0.00000    0.00721    2.32530
 30 O     0.00000   -0.01864   -3.00874
 31 Mo   -0.00000    0.26197   -0.09068
 32 Mo    0.00000   -0.01427   -0.00740
 33 O     2.61245   -0.02713   -0.26501
 34 O    -2.61245   -0.02713   -0.26501
 35 O    -0.00000    0.03463    2.21479
 36 O     0.00000   -0.02316    0.06318
 37 Mo   -0.00000    0.01236   -0.00711
 38 Mo    0.00000   -0.00827    0.02592
 39 O     0.00573   -0.00956    0.01010
 40 O    -0.00573   -0.00956    0.01010
 41 O     0.00000   -0.07385    0.55010
 42 O     0.00000   -0.00069   -0.07249
 43 Mo   -0.00000    0.00552    0.20210
 44 Mo    0.00000   -0.04089   -0.58813
 45 O     0.01135   -0.05844   -0.06428
 46 O    -0.01135   -0.05844   -0.06428
 47 O    -0.00000    0.06953   -0.14192
 48 O     0.00000   -0.00297    0.79215
 49 Mo   -0.00000    0.02181   -3.11410
 50 Mo   -0.00000    0.00459    2.33970
 51 O     2.46574   -0.00006   -0.42408
 52 O    -2.46574   -0.00006   -0.42408
 53 O    -0.00000    0.02289    2.33852
 54 O    -0.00000    0.00601   -3.00167
 55 Mo    0.00000   -0.03254    0.12696
 56 Mo    0.00000   -0.02235   -0.06588
 57 O     2.60170    0.02865   -0.27215
 58 O    -2.60170    0.02865   -0.27215
 59 O     0.00000   -0.06401    2.45658
 60 O     0.00000   -0.01106    0.04204
 61 Mo   -0.00000    0.13384   -0.01933
 62 Mo    0.00000   -0.01154   -0.01919
 63 O     0.00409    0.00215    0.00632
 64 O    -0.00409    0.00215    0.00632
 65 O    -0.00000    0.09987   -0.09919
 66 O    -0.00000    0.00994   -0.00522
 67 Mo    0.00000   -0.00389    0.38386
 68 Mo   -0.00000    0.00916    0.36264
 69 O     0.00382   -0.03647   -0.05526
 70 O    -0.00382   -0.03647   -0.05526
 71 O     0.00000   -0.07236   -0.28589
 72 O     0.00000   -0.03423   -0.11626
 73 N     0.00000   -0.05965   -0.02037
 74 O     0.00000   -0.07445    0.08151
 75 N    -0.00000    0.06266    0.16063

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                  NO               
          O       N Mo             
           Mo   O  Mo  O           
        O   O                      
         Mo   O     OO             
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.605078   26.838435    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.413482   25.625687    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.861342   24.895883    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.456774   24.792137    ( 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  11:04:59  -3.48   +inf  -638.854113    3      1      
iter:   2  11:07:17  -2.86  -2.70  -640.488412    3      1      
iter:   3  11:09:35  -3.28  -1.94  -638.769040    3      1      
iter:   4  11:11:51  -3.80  -3.22  -638.769269    3      1      
iter:   5  11:14:08  -4.14  -3.86  -638.768686    2      1      
iter:   6  11:16:26  -4.45  -3.80  -638.767068    3      1      
iter:   7  11:18:43  -4.64  -3.78  -638.767191    3      1      
iter:   8  11:21:01  -5.10  -4.27  -638.767530    2      1      
iter:   9  11:23:19  -5.29  -4.38  -638.766585    2      1      
iter:  10  11:25:34  -5.61  -3.98  -638.768052    2      1      
iter:  11  11:27:52  -5.77  -4.14  -638.767603    2      1      
iter:  12  11:30:10  -5.90  -4.34  -638.766874    2      1      
iter:  13  11:32:27  -6.13  -4.20  -638.767279    2      1      
iter:  14  11:34:45  -6.44  -4.76  -638.767258    2      1      
iter:  15  11:37:03  -6.86  -4.93  -638.767235    2      1      
iter:  16  11:39:21  -7.04  -4.89  -638.767363    2      1      
iter:  17  11:41:37  -7.45  -4.95  -638.767301    2      1      

Converged after 17 iterations.

Dipole moment: (-59.249383, -45.083155, -1.079381) |e|*Ang

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

Kinetic:       +209.853129
Potential:     -418.219735
External:        +0.000000
XC:            -443.228570
Entropy (-ST):   -1.282153
Local:          +13.468951
--------------------------
Free energy:   -639.408378
Extrapolated:  -638.767301

Fermi level: -5.89569

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.76603    0.04772
  0   322     -5.75228    0.04277
  0   323     -5.70762    0.02940
  0   324     -5.70340    0.02834

  1   321     -6.01001    0.33700
  1   322     -5.99016    0.32002
  1   323     -5.95869    0.28999
  1   324     -5.93024    0.26023



Forces in eV/Ang:
  0 O    -0.00000    0.00795    0.80689
  1 Mo    0.00000   -0.02453   -3.09133
  2 Mo    0.00000   -0.00316    2.34486
  3 O     2.46468    0.00048   -0.42161
  4 O    -2.46468    0.00048   -0.42161
  5 O     0.00000   -0.01397    2.34116
  6 O    -0.00000    0.00293   -3.02513
  7 Mo    0.00000   -0.16952   -0.17540
  8 Mo   -0.00000    0.05873   -0.19165
  9 O     2.62511    0.02083   -0.24508
 10 O    -2.62511    0.02083   -0.24508
 11 O     0.00000   -0.02720    2.22297
 12 O    -0.00000    0.01825    0.03774
 13 Mo    0.00000   -0.10955    0.02283
 14 Mo   -0.00000    0.02240    0.00031
 15 O    -0.00408   -0.00422    0.00673
 16 O     0.00408   -0.00422    0.00673
 17 O     0.00000   -0.12950    0.21225
 18 O    -0.00000    0.00691   -0.03924
 19 Mo    0.00000   -0.01878    0.33083
 20 Mo   -0.00000    0.10207   -0.78778
 21 O    -0.12021    0.13756    0.14379
 22 O     0.12021    0.13756    0.14379
 23 O     0.00000   -0.01667   -0.32983
 24 O     0.00000   -0.00220    0.80285
 25 Mo    0.00000   -0.01114   -3.12880
 26 Mo    0.00000   -0.00173    2.35798
 27 O     2.46895   -0.00014   -0.42304
 28 O    -2.46895   -0.00014   -0.42304
 29 O    -0.00000    0.00720    2.32494
 30 O     0.00000   -0.01856   -3.01006
 31 Mo   -0.00000    0.26201   -0.09209
 32 Mo    0.00000   -0.01427   -0.00860
 33 O     2.61237   -0.02711   -0.26525
 34 O    -2.61237   -0.02711   -0.26525
 35 O    -0.00000    0.03466    2.21472
 36 O     0.00000   -0.02323    0.06331
 37 Mo   -0.00000    0.01217   -0.00847
 38 Mo    0.00000   -0.00821    0.02502
 39 O     0.00595   -0.00952    0.01032
 40 O    -0.00595   -0.00952    0.01032
 41 O     0.00000   -0.07402    0.55118
 42 O     0.00000   -0.00002   -0.07190
 43 Mo   -0.00000    0.00633    0.20171
 44 Mo    0.00000   -0.07247   -0.57844
 45 O     0.01538   -0.06100   -0.06772
 46 O    -0.01538   -0.06100   -0.06772
 47 O    -0.00000    0.06924   -0.14092
 48 O     0.00000   -0.00298    0.79257
 49 Mo   -0.00000    0.02177   -3.11483
 50 Mo   -0.00000    0.00459    2.33824
 51 O     2.46449   -0.00007   -0.42449
 52 O    -2.46449   -0.00007   -0.42449
 53 O    -0.00000    0.02288    2.33827
 54 O    -0.00000    0.00589   -3.00301
 55 Mo    0.00000   -0.03253    0.12569
 56 Mo    0.00000   -0.02238   -0.06671
 57 O     2.60160    0.02862   -0.27242
 58 O    -2.60160    0.02862   -0.27242
 59 O     0.00000   -0.06402    2.45631
 60 O     0.00000   -0.01130    0.04177
 61 Mo   -0.00000    0.13397   -0.01992
 62 Mo    0.00000   -0.01175   -0.02014
 63 O     0.00449    0.00198    0.00667
 64 O    -0.00449    0.00198    0.00667
 65 O    -0.00000    0.09921   -0.09933
 66 O    -0.00000    0.00975   -0.00485
 67 Mo    0.00000   -0.00511    0.38134
 68 Mo   -0.00000    0.01242    0.36006
 69 O     0.00312   -0.03626   -0.05141
 70 O    -0.00312   -0.03626   -0.05141
 71 O     0.00000   -0.07096   -0.28409
 72 O     0.00000   -0.04655   -0.02114
 73 N    -0.00000    0.02233   -0.09112
 74 O     0.00000   -0.01774    0.11601
 75 N    -0.00000    0.00659    0.11663

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                  NO               
          O       N Mo             
           Mo   O  Mo  O           
        O   O                      
         Mo   O     OO             
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.611960   26.844233    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.410463   25.635372    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.854374   24.901842    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.456380   24.797428    ( 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  11:46:58  -3.06   +inf  -638.797091    3      1      
iter:   2  11:49:15  -3.26  -2.97  -639.159054    3      1      
iter:   3  11:51:32  -3.59  -2.27  -638.777883    3      1      
iter:   4  11:53:50  -3.99  -3.17  -638.771907    3      1      
iter:   5  11:56:07  -4.38  -3.52  -638.767337    3      1      
iter:   6  11:58:24  -4.60  -4.01  -638.766871    3      1      
iter:   7  12:00:41  -4.99  -4.12  -638.766164    2      1      
iter:   8  12:02:58  -5.01  -3.88  -638.767462    3      1      
iter:   9  12:05:15  -5.24  -4.16  -638.766691    2      1      
iter:  10  12:07:32  -5.52  -4.36  -638.766866    2      1      
iter:  11  12:09:48  -5.71  -4.50  -638.766958    2      1      
iter:  12  12:12:05  -6.01  -4.42  -638.766683    2      1      
iter:  13  12:14:22  -6.40  -4.62  -638.766915    2      1      
iter:  14  12:16:39  -6.74  -4.69  -638.766655    2      1      
iter:  15  12:18:55  -6.88  -4.63  -638.766889    2      1      
iter:  16  12:21:12  -7.25  -4.85  -638.766773    2      1      
iter:  17  12:23:28  -7.29  -4.96  -638.766770    2      1      
iter:  18  12:25:45  -7.38  -5.03  -638.766854    2      1      
iter:  19  12:28:02  -7.82  -5.06  -638.766780    2      1      

Converged after 19 iterations.

Dipole moment: (-59.249427, -45.083819, -1.078551) |e|*Ang

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

Kinetic:       +209.863677
Potential:     -418.223944
External:        +0.000000
XC:            -443.234618
Entropy (-ST):   -1.282601
Local:          +13.469405
--------------------------
Free energy:   -639.408081
Extrapolated:  -638.766780

Fermi level: -5.89499

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.76542    0.04775
  0   322     -5.75182    0.04285
  0   323     -5.70610    0.02919
  0   324     -5.70256    0.02831

  1   321     -6.00944    0.33712
  1   322     -5.98955    0.32010
  1   323     -5.95792    0.28993
  1   324     -5.92939    0.26008



Forces in eV/Ang:
  0 O    -0.00000    0.00794    0.80662
  1 Mo    0.00000   -0.02454   -3.09178
  2 Mo    0.00000   -0.00319    2.34470
  3 O     2.46490    0.00047   -0.42179
  4 O    -2.46490    0.00047   -0.42179
  5 O     0.00000   -0.01400    2.34100
  6 O    -0.00000    0.00291   -3.02462
  7 Mo    0.00000   -0.16952   -0.17454
  8 Mo   -0.00000    0.05873   -0.19185
  9 O     2.62515    0.02081   -0.24507
 10 O    -2.62515    0.02081   -0.24507
 11 O     0.00000   -0.02721    2.22345
 12 O    -0.00000    0.01847    0.03864
 13 Mo    0.00000   -0.10978    0.02350
 14 Mo   -0.00000    0.02250    0.00017
 15 O    -0.00423   -0.00427    0.00655
 16 O     0.00423   -0.00427    0.00655
 17 O     0.00000   -0.13099    0.21420
 18 O    -0.00000    0.00677   -0.03891
 19 Mo    0.00000   -0.01942    0.33209
 20 Mo   -0.00000    0.10526   -0.79742
 21 O    -0.11979    0.13763    0.14404
 22 O     0.11979    0.13763    0.14404
 23 O     0.00000   -0.01759   -0.32953
 24 O     0.00000   -0.00219    0.80256
 25 Mo    0.00000   -0.01109   -3.12921
 26 Mo    0.00000   -0.00171    2.35782
 27 O     2.46920   -0.00015   -0.42322
 28 O    -2.46920   -0.00015   -0.42322
 29 O    -0.00000    0.00721    2.32492
 30 O     0.00000   -0.01856   -3.00962
 31 Mo   -0.00000    0.26196   -0.09124
 32 Mo    0.00000   -0.01432   -0.00864
 33 O     2.61254   -0.02711   -0.26522
 34 O    -2.61254   -0.02711   -0.26522
 35 O    -0.00000    0.03468    2.21498
 36 O     0.00000   -0.02356    0.06450
 37 Mo   -0.00000    0.01213   -0.00879
 38 Mo    0.00000   -0.00841    0.02564
 39 O     0.00601   -0.00949    0.01027
 40 O    -0.00601   -0.00949    0.01027
 41 O     0.00000   -0.07520    0.55634
 42 O     0.00000    0.00044   -0.07309
 43 Mo   -0.00000    0.00787    0.20051
 44 Mo    0.00000   -0.12417   -0.47949
 45 O     0.01870   -0.06271   -0.06632
 46 O    -0.01870   -0.06271   -0.06632
 47 O    -0.00000    0.07035   -0.14132
 48 O     0.00000   -0.00299    0.79230
 49 Mo   -0.00000    0.02173   -3.11526
 50 Mo   -0.00000    0.00462    2.33810
 51 O     2.46473   -0.00007   -0.42467
 52 O    -2.46473   -0.00007   -0.42467
 53 O    -0.00000    0.02290    2.33803
 54 O    -0.00000    0.00595   -3.00253
 55 Mo    0.00000   -0.03252    0.12650
 56 Mo    0.00000   -0.02237   -0.06689
 57 O     2.60171    0.02863   -0.27239
 58 O    -2.60171    0.02863   -0.27239
 59 O     0.00000   -0.06402    2.45677
 60 O     0.00000   -0.01149    0.04248
 61 Mo   -0.00000    0.13516   -0.01971
 62 Mo    0.00000   -0.01168   -0.01996
 63 O     0.00446    0.00196    0.00660
 64 O    -0.00446    0.00196    0.00660
 65 O    -0.00000    0.09823   -0.09912
 66 O    -0.00000    0.00984   -0.00485
 67 Mo    0.00000   -0.00720    0.38092
 68 Mo   -0.00000    0.01613    0.35874
 69 O    -0.00037   -0.03966   -0.04010
 70 O     0.00037   -0.03966   -0.04010
 71 O     0.00000   -0.06957   -0.28326
 72 O     0.00000   -0.03138    0.10678
 73 N    -0.00000    0.04114   -0.17804
 74 O    -0.00000    0.04413    0.15333
 75 N     0.00000   -0.04869    0.02117

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                  NO               
          O       N Mo             
           Mo   O  Mo  O           
        O   O                      
         Mo   O     OO             
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 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    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 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    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.610296   26.846034    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.405428   25.636557    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.846302   24.913332    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.453018   24.800750    ( 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  12:38:06  -3.24   +inf  -638.805194    3      1      
iter:   2  12:40:22  -3.21  -2.91  -639.357161    3      1      
iter:   3  12:42:38  -3.58  -2.18  -638.775281    3      1      
iter:   4  12:44:55  -4.02  -3.22  -638.771264    3      1      
iter:   5  12:47:11  -4.50  -3.60  -638.769128    3      1      
iter:   6  12:49:27  -4.74  -3.85  -638.766573    3      1      
iter:   7  12:51:44  -5.03  -4.13  -638.766204    2      1      
iter:   8  12:54:01  -5.01  -3.95  -638.770687    3      1      
iter:   9  12:56:17  -5.25  -3.58  -638.766894    3      1      
iter:  10  12:58:34  -5.50  -4.25  -638.767135    2      1      
iter:  11  13:00:51  -5.77  -4.32  -638.766713    2      1      
iter:  12  13:03:07  -5.96  -4.49  -638.767026    2      1      
iter:  13  13:05:24  -6.06  -4.55  -638.766597    2      1      
iter:  14  13:07:41  -6.48  -4.51  -638.766917    2      1      
