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

User:   hao@node501.cluster
Date:   Thu May  6 11:06:52 2021
Arch:   x86_64
Pid:    36965
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for Mo as LCAO basis

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

  Using partial waves for N as LCAO basis

Reference energy: -2748515.940735

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 2

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 155.92 MiB
  Calculator: 1194.61 MiB
    Density: 82.88 MiB
      Arrays: 17.70 MiB
      Localized functions: 58.45 MiB
      Mixer: 6.74 MiB
    Hamiltonian: 15.37 MiB
      Arrays: 11.57 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.80 MiB
    Wavefunctions: 1096.36 MiB
      Arrays psit_nG: 528.28 MiB
      Eigensolver: 558.48 MiB
      Projections: 1.66 MiB
      Projectors: 7.94 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                   
                                   
                                   
                                   
                                   
                                   
                  N                
            O     NO               
                                   
          OMo   O   Mo O           
        O   O    O Mo              
         Mo   O     O O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.275838   24.269441    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.679170   26.474047    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.449996   24.941095    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.539656   25.743465    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:11:08  +0.95   +inf  -776.526785    3      1      
iter:   2  11:14:15  +0.15  -0.94  -737.364846    4      1      
iter:   3  11:17:18  +0.75  -0.99  -1264.357096    37     1      
iter:   4  11:20:25  +0.08  -0.70  -677.848265    3      1      
iter:   5  11:23:32  +0.20  -1.15  -667.005910    38     1      
iter:   6  11:26:37  -0.08  -1.30  -649.259277    36     1      
iter:   7  11:29:40  -0.38  -1.38  -647.600597    35     1      
iter:   8  11:32:45  -1.04  -1.39  -644.331417    4      1      
iter:   9  11:35:49  -1.25  -1.43  -643.857345    3      1      
iter:  10  11:38:53  -0.65  -1.47  -656.210729    3      1      
iter:  11  11:41:57  -1.04  -1.39  -643.293208    31     1      
iter:  12  11:45:02  -0.99  -1.65  -642.292711    36     1      
iter:  13  11:48:08  -1.31  -1.87  -642.527746    4      1      
iter:  14  11:51:13  -1.60  -1.96  -642.126216    4      1      
iter:  15  11:54:17  -1.87  -2.05  -642.006338    4      1      
iter:  16  11:57:22  -2.12  -2.11  -642.220459    3      1      
iter:  17  12:00:30  -2.05  -2.06  -641.841782    3      1      
iter:  18  12:03:36  -2.34  -2.23  -641.818863    3      1      
iter:  19  12:06:41  -2.26  -2.24  -641.841616    3      1      
iter:  20  12:09:46  -2.71  -2.29  -641.808741    3      1      
iter:  21  12:12:52  -2.73  -2.36  -641.778206    3      1      
iter:  22  12:15:59  -3.01  -2.50  -641.774172    3      1      
iter:  23  12:19:04  -3.07  -2.60  -641.784148    2      1      
iter:  24  12:22:10  -3.32  -2.66  -641.818612    3      1      
iter:  25  12:25:17  -3.47  -2.65  -641.769039    3      1      
iter:  26  12:28:25  -3.65  -2.92  -641.767723    3      1      
iter:  27  12:31:30  -3.60  -3.00  -641.769871    3      1      
iter:  28  12:34:34  -3.79  -3.06  -641.770953    3      1      
iter:  29  12:37:40  -4.06  -3.11  -641.774893    2      1      
iter:  30  12:40:45  -4.47  -3.12  -641.768487    2      1      
iter:  31  12:43:50  -4.51  -3.05  -641.770856    2      1      
iter:  32  12:46:55  -4.47  -3.21  -641.770188    3      1      
iter:  33  12:49:59  -4.62  -3.36  -641.771026    2      1      
iter:  34  12:53:04  -4.88  -3.51  -641.771058    2      1      
iter:  35  12:56:09  -4.89  -3.61  -641.771569    3      1      
iter:  36  12:59:14  -5.22  -3.93  -641.773707    2      1      
iter:  37  13:02:18  -5.48  -3.80  -641.771942    2      1      
iter:  38  13:05:26  -5.53  -4.07  -641.772419    2      1      
iter:  39  13:08:32  -5.71  -4.16  -641.772235    2      1      
iter:  40  13:11:35  -6.01  -4.28  -641.772307    2      1      
iter:  41  13:14:45  -6.06  -4.29  -641.772124    2      1      
iter:  42  13:17:54  -6.19  -4.62  -641.771966    2      1      
iter:  43  13:20:59  -6.11  -4.67  -641.772252    2      1      
iter:  44  13:24:03  -6.34  -4.57  -641.772095    2      1      
iter:  45  13:27:09  -6.19  -4.93  -641.772120    2      1      
iter:  46  13:30:13  -6.10  -4.96  -641.772057    2      1      
iter:  47  13:33:17  -6.49  -4.97  -641.772112    2      1      
iter:  48  13:36:22  -6.53  -5.10  -641.772070    2      1      
iter:  49  13:39:27  -6.44  -5.24  -641.772119    2      1      
iter:  50  13:42:31  -6.71  -5.25  -641.772094    1      1      
iter:  51  13:45:26  -6.89  -5.46  -641.772097    2      1      
iter:  52  13:48:18  -6.91  -5.60  -641.772104    2      1      
iter:  53  13:51:11  -7.00  -5.68  -641.772107    2      1      
iter:  54  13:54:04  -7.12  -5.68  -641.772085    2      1      
iter:  55  13:56:56  -7.16  -5.79  -641.772101    2      1      
iter:  56  13:59:49  -7.28  -5.86  -641.772098    2      1      
iter:  57  14:02:42  -7.43  -5.95  -641.772092    2      1      

Converged after 57 iterations.

Dipole moment: (-59.224424, -41.634664, 0.010673) |e|*Ang

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

Kinetic:       +237.913312
Potential:     -444.305847
External:        +0.000000
XC:            -448.087723
Entropy (-ST):   -1.262767
Local:          +13.339548
--------------------------
Free energy:   -642.403475
Extrapolated:  -641.772092

Fermi level: -4.84736

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.73295    0.05368
  0   322     -4.71967    0.04846
  0   323     -4.66739    0.03153
  0   324     -4.58898    0.01560

  1   321     -4.95269    0.32952
  1   322     -4.94142    0.31966
  1   323     -4.90648    0.28607
  1   324     -4.87869    0.25676



Forces in eV/Ang:
  0 O    -0.00000    0.00081    0.76190
  1 Mo   -0.00000    0.00974   -3.08321
  2 Mo   -0.00000    0.00099    2.37149
  3 O     2.48039    0.00267   -0.42480
  4 O    -2.48039    0.00267   -0.42480
  5 O     0.00000   -0.00978    2.36021
  6 O    -0.00000    0.00117   -3.05448
  7 Mo    0.00000   -0.20755   -0.12584
  8 Mo   -0.00000    0.03764   -0.28518
  9 O     2.62079    0.00524   -0.21784
 10 O    -2.62079    0.00524   -0.21784
 11 O     0.00000   -0.02391    2.07633
 12 O    -0.00000    0.02196   -0.08218
 13 Mo   -0.00000    0.13757    0.25086
 14 Mo   -0.00000    0.02705    0.03807
 15 O     0.01544    0.01530   -0.03181
 16 O    -0.01544    0.01530   -0.03181
 17 O     0.00000   -0.36053   -1.51812
 18 O     0.00000   -0.03473   -0.00106
 19 Mo    0.00000   -0.14287   -0.03436
 20 Mo   -0.00000    0.02684    2.73158
 21 O     0.24664   -0.49154   -0.40441
 22 O    -0.24664   -0.49154   -0.40441
 23 O     0.00000   -0.02260    0.26504
 24 O     0.00000   -0.00209    0.76962
 25 Mo    0.00000   -0.01470   -3.09527
 26 Mo   -0.00000    0.00276    2.34780
 27 O     2.48208   -0.00213   -0.42684
 28 O    -2.48208   -0.00213   -0.42684
 29 O    -0.00000    0.01607    2.34750
 30 O     0.00000   -0.02494   -2.99759
 31 Mo   -0.00000    0.23837   -0.06704
 32 Mo    0.00000   -0.03427   -0.33826
 33 O     2.62751   -0.01192   -0.24232
 34 O    -2.62751   -0.01192   -0.24232
 35 O    -0.00000    0.06496    2.25561
 36 O     0.00000   -0.03370   -0.02574
 37 Mo   -0.00000    0.04718    0.04542
 38 Mo    0.00000   -0.01205   -0.06919
 39 O    -0.01404   -0.00935   -0.01117
 40 O     0.01404   -0.00935   -0.01117
 41 O    -0.00000    0.05205    0.61082
 42 O     0.00000   -0.01013    0.05313
 43 Mo   -0.00000    0.15892   -0.22978
 44 Mo   -0.00000    0.43697   -2.09088
 45 O    -0.02569    0.48810    0.33330
 46 O     0.02569    0.48810    0.33330
 47 O     0.00000   -0.39836    0.45247
 48 O     0.00000   -0.00089    0.76777
 49 Mo   -0.00000    0.00955   -3.08083
 50 Mo    0.00000   -0.00355    2.34236
 51 O     2.46649   -0.00097   -0.42874
 52 O    -2.46649   -0.00097   -0.42874
 53 O     0.00000   -0.01208    2.35212
 54 O    -0.00000    0.02210   -2.99607
 55 Mo    0.00000   -0.02033    0.14153
 56 Mo   -0.00000    0.00293   -0.35184
 57 O     2.61357    0.00779   -0.24773
 58 O    -2.61357    0.00779   -0.24773
 59 O     0.00000   -0.07951    2.38875
 60 O     0.00000   -0.01929   -0.08186
 61 Mo    0.00000   -0.10890    0.22403
 62 Mo    0.00000   -0.01601    0.01041
 63 O    -0.05323    0.00847    0.00751
 64 O     0.05323    0.00847    0.00751
 65 O     0.00000   -0.03695   -0.03270
 66 O     0.00000   -0.03349   -0.01176
 67 Mo   -0.00000    0.22721   -0.68888
 68 Mo   -0.00000    0.22479   -0.21351
 69 O     0.06592   -0.17245    0.41489
 70 O    -0.06592   -0.17245    0.41489
 71 O    -0.00000    0.23588    0.34647
 72 O     0.00000   -0.06440   -0.22145
 73 N    -0.00000    0.17731    0.37085
 74 O     0.00000   -0.08463   -0.20441
 75 N     0.00000   -0.07599    0.23622

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.276606   24.267672    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.681219   26.473610    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.452296   24.940253    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.542728   25.740685    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:09:38  -4.00   +inf  -641.772097    3      1      
iter:   2  14:12:44  -4.70  -3.92  -641.769677    3      1      
iter:   3  14:15:47  -5.13  -3.44  -641.772673    3      1      
iter:   4  14:18:52  -5.48  -3.84  -641.771391    2      1      
iter:   5  14:21:57  -5.37  -4.10  -641.770943    3      1      
iter:   6  14:25:01  -5.58  -4.21  -641.771581    2      1      
iter:   7  14:28:05  -5.94  -4.35  -641.770947    2      1      
iter:   8  14:31:11  -5.98  -4.36  -641.771316    2      1      
iter:   9  14:34:15  -6.14  -4.68  -641.771197    2      1      
iter:  10  14:37:20  -6.71  -4.68  -641.771225    2      1      
iter:  11  14:40:25  -6.91  -4.69  -641.771295    2      1      
iter:  12  14:43:27  -7.20  -4.93  -641.771228    2      1      
iter:  13  14:46:29  -7.35  -5.09  -641.771370    2      1      
iter:  14  14:49:33  -7.58  -4.86  -641.771227    2      1      

Converged after 14 iterations.

Dipole moment: (-59.224413, -41.634613, 0.009923) |e|*Ang

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

Kinetic:       +237.961903
Potential:     -444.345056
External:        +0.000000
XC:            -448.093937
Entropy (-ST):   -1.262804
Local:          +13.337265
--------------------------
Free energy:   -642.402630
Extrapolated:  -641.771227

Fermi level: -4.84810

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.73364    0.05366
  0   322     -4.72047    0.04848
  0   323     -4.66809    0.03152
  0   324     -4.58975    0.01560

  1   321     -4.95345    0.32953
  1   322     -4.94220    0.31969
  1   323     -4.90713    0.28597
  1   324     -4.87946    0.25679



Forces in eV/Ang:
  0 O    -0.00000    0.00082    0.76187
  1 Mo   -0.00000    0.00972   -3.08337
  2 Mo   -0.00000    0.00099    2.37168
  3 O     2.48051    0.00267   -0.42461
  4 O    -2.48051    0.00267   -0.42461
  5 O     0.00000   -0.00977    2.36025
  6 O    -0.00000    0.00117   -3.05439
  7 Mo    0.00000   -0.20755   -0.12561
  8 Mo   -0.00000    0.03762   -0.28471
  9 O     2.62082    0.00520   -0.21765
 10 O    -2.62082    0.00520   -0.21765
 11 O     0.00000   -0.02391    2.07649
 12 O    -0.00000    0.02194   -0.08233
 13 Mo   -0.00000    0.13812    0.25146
 14 Mo   -0.00000    0.02708    0.03814
 15 O     0.01545    0.01527   -0.03185
 16 O    -0.01545    0.01527   -0.03185
 17 O     0.00000   -0.36050   -1.52650
 18 O     0.00000   -0.03471   -0.00067
 19 Mo    0.00000   -0.14261   -0.03528
 20 Mo   -0.00000    0.03212    2.67268
 21 O     0.24728   -0.49278   -0.40463
 22 O    -0.24728   -0.49278   -0.40463
 23 O     0.00000   -0.02269    0.26508
 24 O     0.00000   -0.00210    0.76961
 25 Mo    0.00000   -0.01473   -3.09544
 26 Mo   -0.00000    0.00277    2.34799
 27 O     2.48221   -0.00212   -0.42666
 28 O    -2.48221   -0.00212   -0.42666
 29 O    -0.00000    0.01606    2.34758
 30 O     0.00000   -0.02494   -2.99748
 31 Mo   -0.00000    0.23837   -0.06680
 32 Mo    0.00000   -0.03428   -0.33789
 33 O     2.62754   -0.01189   -0.24215
 34 O    -2.62754   -0.01189   -0.24215
 35 O    -0.00000    0.06497    2.25572
 36 O     0.00000   -0.03365   -0.02583
 37 Mo   -0.00000    0.04640    0.04618
 38 Mo    0.00000   -0.01192   -0.06904
 39 O    -0.01399   -0.00934   -0.01121
 40 O     0.01399   -0.00934   -0.01121
 41 O    -0.00000    0.05179    0.61003
 42 O     0.00000   -0.01006    0.05318
 43 Mo   -0.00000    0.15846   -0.23074
 44 Mo   -0.00000    0.44445   -2.10101
 45 O    -0.02443    0.48995    0.33273
 46 O     0.02443    0.48995    0.33273
 47 O     0.00000   -0.39922    0.45333
 48 O     0.00000   -0.00089    0.76774
 49 Mo   -0.00000    0.00958   -3.08097
 50 Mo    0.00000   -0.00356    2.34255
 51 O     2.46661   -0.00097   -0.42856
 52 O    -2.46661   -0.00097   -0.42856
 53 O     0.00000   -0.01209    2.35226
 54 O    -0.00000    0.02211   -2.99595
 55 Mo    0.00000   -0.02032    0.14172
 56 Mo   -0.00000    0.00294   -0.35158
 57 O     2.61361    0.00780   -0.24754
 58 O    -2.61361    0.00780   -0.24754
 59 O     0.00000   -0.07952    2.38884
 60 O     0.00000   -0.01934   -0.08187
 61 Mo    0.00000   -0.10931    0.22494
 62 Mo    0.00000   -0.01618    0.01046
 63 O    -0.05322    0.00849    0.00758
 64 O     0.05322    0.00849    0.00758
 65 O     0.00000   -0.03666   -0.03272
 66 O     0.00000   -0.03351   -0.01164
 67 Mo   -0.00000    0.22797   -0.69078
 68 Mo   -0.00000    0.22189   -0.21602
 69 O     0.06599   -0.17222    0.41455
 70 O    -0.06599   -0.17222    0.41455
 71 O    -0.00000    0.23626    0.34676
 72 O     0.00000   -0.06267   -0.15491
 73 N    -0.00000    0.37215    0.19838
 74 O     0.00000   -0.01045   -0.27838
 75 N     0.00000   -0.32620    0.49578

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.280085   24.263054    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.693426   26.465937    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.463897   24.936004    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.549790   25.734291    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:13:15  -2.74   +inf  -641.812567    4      1      
iter:   2  15:16:22  -3.02  -2.81  -642.451646    3      1      
iter:   3  15:19:24  -3.44  -2.22  -641.780511    3      1      
iter:   4  15:22:31  -3.81  -3.00  -641.782129    3      1      
iter:   5  15:25:36  -3.84  -3.20  -641.770975    3      1      
iter:   6  15:28:40  -3.88  -3.63  -641.769026    3      1      
iter:   7  15:31:45  -4.10  -3.85  -641.771945    3      1      
iter:   8  15:34:50  -4.51  -3.59  -641.768186    2      1      
iter:   9  15:37:54  -4.77  -3.88  -641.768958    3      1      
iter:  10  15:40:58  -5.05  -4.03  -641.769149    2      1      
iter:  11  15:44:03  -5.37  -4.01  -641.768686    3      1      
iter:  12  15:47:08  -5.42  -4.26  -641.767990    3      1      
iter:  13  15:50:12  -5.56  -4.11  -641.769678    3      1      
iter:  14  15:53:16  -5.82  -3.99  -641.768508    2      1      
iter:  15  15:56:23  -5.86  -4.54  -641.768518    2      1      
iter:  16  15:59:27  -6.11  -4.63  -641.768700    2      1      
iter:  17  16:02:30  -6.34  -4.70  -641.768604    2      1      
iter:  18  16:05:32  -6.55  -4.75  -641.768451    2      1      
iter:  19  16:08:34  -6.83  -4.73  -641.768636    2      1      
iter:  20  16:11:38  -6.89  -5.00  -641.768537    2      1      
iter:  21  16:14:41  -7.09  -5.08  -641.768536    2      1      
iter:  22  16:17:38  -7.31  -5.14  -641.768576    2      1      
iter:  23  16:20:30  -7.49  -5.38  -641.768573    2      1      

Converged after 23 iterations.

Dipole moment: (-59.224370, -41.639124, 0.019702) |e|*Ang

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

Kinetic:       +239.037088
Potential:     -445.207322
External:        +0.000000
XC:            -448.295679
Entropy (-ST):   -1.262782
Local:          +13.328731
--------------------------
Free energy:   -642.399964
Extrapolated:  -641.768573

Fermi level: -4.83864

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.72400    0.05359
  0   322     -4.71099    0.04848
  0   323     -4.65850    0.03148
  0   324     -4.58034    0.01561

  1   321     -4.94398    0.32953
  1   322     -4.93275    0.31970
  1   323     -4.89746    0.28576
  1   324     -4.86999    0.25677



Forces in eV/Ang:
  0 O    -0.00000    0.00083    0.76131
  1 Mo   -0.00000    0.00970   -3.08298
  2 Mo   -0.00000    0.00097    2.37154
  3 O     2.48055    0.00267   -0.42480
  4 O    -2.48055    0.00267   -0.42480
  5 O     0.00000   -0.00972    2.35991
  6 O    -0.00000    0.00119   -3.05445
  7 Mo    0.00000   -0.20755   -0.12597
  8 Mo   -0.00000    0.03755   -0.28432
  9 O     2.62086    0.00516   -0.21787
 10 O    -2.62086    0.00516   -0.21787
 11 O     0.00000   -0.02392    2.07636
 12 O    -0.00000    0.02156   -0.08339
 13 Mo   -0.00000    0.13930    0.25273
 14 Mo   -0.00000    0.02701    0.03860
 15 O     0.01549    0.01525   -0.03204
 16 O    -0.01549    0.01525   -0.03204
 17 O     0.00000   -0.35846   -1.54612
 18 O     0.00000   -0.03465   -0.00086
 19 Mo    0.00000   -0.14331   -0.03756
 20 Mo   -0.00000    0.04562    2.51047
 21 O     0.24549   -0.49377   -0.40123
 22 O    -0.24549   -0.49377   -0.40123
 23 O     0.00000   -0.02283    0.27042
 24 O     0.00000   -0.00211    0.76911
 25 Mo    0.00000   -0.01479   -3.09505
 26 Mo   -0.00000    0.00278    2.34781
 27 O     2.48224   -0.00213   -0.42685
 28 O    -2.48224   -0.00213   -0.42685
 29 O    -0.00000    0.01607    2.34724
 30 O     0.00000   -0.02494   -2.99755
 31 Mo   -0.00000    0.23834   -0.06717
 32 Mo    0.00000   -0.03426   -0.33766
 33 O     2.62749   -0.01184   -0.24238
 34 O    -2.62749   -0.01184   -0.24238
 35 O    -0.00000    0.06496    2.25539
 36 O     0.00000   -0.03306   -0.02701
 37 Mo   -0.00000    0.04437    0.04696
 38 Mo    0.00000   -0.01164   -0.06883
 39 O    -0.01394   -0.00921   -0.01142
 40 O     0.01394   -0.00921   -0.01142
 41 O    -0.00000    0.05030    0.60835
 42 O     0.00000   -0.01004    0.05357
 43 Mo   -0.00000    0.15972   -0.23456
 44 Mo   -0.00000    0.45904   -2.10798
 45 O    -0.02240    0.49419    0.33230
 46 O     0.02240    0.49419    0.33230
 47 O     0.00000   -0.40174    0.45696
 48 O     0.00000   -0.00090    0.76717
 49 Mo   -0.00000    0.00965   -3.08059
 50 Mo    0.00000   -0.00356    2.34236
 51 O     2.46664   -0.00097   -0.42876
 52 O    -2.46664   -0.00097   -0.42876
 53 O     0.00000   -0.01211    2.35207
 54 O    -0.00000    0.02212   -2.99598
 55 Mo    0.00000   -0.02032    0.14140
 56 Mo   -0.00000    0.00294   -0.35150
 57 O     2.61363    0.00783   -0.24773
 58 O    -2.61363    0.00783   -0.24773
 59 O     0.00000   -0.07954    2.38855
 60 O     0.00000   -0.01938   -0.08267
 61 Mo    0.00000   -0.11138    0.22679
 62 Mo    0.00000   -0.01630    0.01063
 63 O    -0.05324    0.00842    0.00743
 64 O     0.05324    0.00842    0.00743
 65 O     0.00000   -0.03443   -0.03402
 66 O     0.00000   -0.03295   -0.01106
 67 Mo   -0.00000    0.22866   -0.69569
 68 Mo   -0.00000    0.21570   -0.21984
 69 O     0.06749   -0.17015    0.41096
 70 O    -0.06749   -0.17015    0.41096
 71 O    -0.00000    0.23764    0.34992
 72 O     0.00000   -0.07190    0.04941
 73 N     0.00000   -0.04373    0.51967
 74 O     0.00000   -0.11981   -0.21832
 75 N    -0.00000    0.21435    0.11886

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.283448   24.260170    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.702261   26.463613    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.474890   24.930861    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.564491   25.723681    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:27:32  -2.76   +inf  -641.804325    3      1      
iter:   2  16:30:40  -3.09  -2.89  -642.279959    3      1      
iter:   3  16:33:46  -3.52  -2.22  -641.780739    3      1      
iter:   4  16:36:51  -4.00  -3.00  -641.764692    3      1      
iter:   5  16:39:58  -4.48  -3.60  -641.761602    3      1      
iter:   6  16:43:04  -4.46  -3.63  -641.761586    3      1      
iter:   7  16:46:08  -4.41  -3.93  -641.760692    3      1      
iter:   8  16:49:13  -4.71  -3.95  -641.760105    3      1      
iter:   9  16:52:19  -5.06  -3.88  -641.761154    2      1      
iter:  10  16:55:24  -5.47  -4.10  -641.760704    2      1      
iter:  11  16:58:29  -5.93  -4.15  -641.760349    2      1      
iter:  12  17:01:34  -5.85  -4.08  -641.761617    3      1      
iter:  13  17:04:40  -5.91  -4.06  -641.761025    2      1      
iter:  14  17:07:44  -6.32  -4.43  -641.760825    2      1      
iter:  15  17:10:50  -6.49  -4.67  -641.760721    2      1      
iter:  16  17:13:57  -6.94  -4.74  -641.760778    2      1      
iter:  17  17:17:02  -7.07  -4.80  -641.760670    2      1      
iter:  18  17:20:06  -7.35  -4.77  -641.760851    2      1      
iter:  19  17:23:01  -7.68  -5.06  -641.760730    2      1      

Converged after 19 iterations.

Dipole moment: (-59.224301, -41.634889, 0.012381) |e|*Ang

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

Kinetic:       +238.703187
Potential:     -444.942868
External:        +0.000000
XC:            -448.213816
Entropy (-ST):   -1.263007
Local:          +13.324270
--------------------------
Free energy:   -642.392234
Extrapolated:  -641.760730

Fermi level: -4.84536

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.73058    0.05353
  0   322     -4.71788    0.04854
  0   323     -4.66515    0.03147
  0   324     -4.58716    0.01562

  1   321     -4.95081    0.32962
  1   322     -4.93961    0.31983
  1   323     -4.90393    0.28550
  1   324     -4.87682    0.25689



Forces in eV/Ang:
  0 O    -0.00000    0.00087    0.76208
  1 Mo   -0.00000    0.00963   -3.08257
  2 Mo   -0.00000    0.00096    2.37244
  3 O     2.48089    0.00268   -0.42459
  4 O    -2.48089    0.00268   -0.42459
  5 O     0.00000   -0.00967    2.35977
  6 O    -0.00000    0.00121   -3.05437
  7 Mo    0.00000   -0.20754   -0.12537
  8 Mo   -0.00000    0.03753   -0.28345
  9 O     2.62097    0.00509   -0.21756
 10 O    -2.62097    0.00509   -0.21756
 11 O     0.00000   -0.02393    2.07658
 12 O    -0.00000    0.02142   -0.08357
 13 Mo   -0.00000    0.13972    0.25460
 14 Mo   -0.00000    0.02707    0.03961
 15 O     0.01547    0.01506   -0.03193
 16 O    -0.01547    0.01506   -0.03193
 17 O     0.00000   -0.35594   -1.56280
 18 O     0.00000   -0.03449   -0.00046
 19 Mo    0.00000   -0.14200   -0.03889
 20 Mo   -0.00000    0.05279    2.41684
 21 O     0.24361   -0.49465   -0.39967
 22 O    -0.24361   -0.49465   -0.39967
 23 O     0.00000   -0.02459    0.26503
 24 O     0.00000   -0.00213    0.76990
 25 Mo    0.00000   -0.01489   -3.09469
 26 Mo   -0.00000    0.00280    2.34869
 27 O     2.48258   -0.00212   -0.42664
 28 O    -2.48258   -0.00212   -0.42664
 29 O    -0.00000    0.01607    2.34713
 30 O     0.00000   -0.02498   -2.99741
 31 Mo   -0.00000    0.23833   -0.06653
 32 Mo    0.00000   -0.03429   -0.33679
 33 O     2.62755   -0.01176   -0.24213
 34 O    -2.62755   -0.01176   -0.24213
 35 O    -0.00000    0.06491    2.25555
 36 O     0.00000   -0.03257   -0.02731
 37 Mo   -0.00000    0.04205    0.04991
 38 Mo    0.00000   -0.01165   -0.06728
 39 O    -0.01395   -0.00910   -0.01140
 40 O     0.01395   -0.00910   -0.01140
 41 O    -0.00000    0.04891    0.60736
 42 O     0.00000   -0.00939    0.05339
 43 Mo   -0.00000    0.15765   -0.23809
 44 Mo   -0.00000    0.47473   -2.14536
 45 O    -0.01943    0.49901    0.32921
 46 O     0.01943    0.49901    0.32921
 47 O     0.00000   -0.40319    0.45573
 48 O     0.00000   -0.00091    0.76790
 49 Mo   -0.00000    0.00978   -3.08021
 50 Mo    0.00000   -0.00357    2.34323
 51 O     2.46698   -0.00098   -0.42855
 52 O    -2.46698   -0.00098   -0.42855
 53 O     0.00000   -0.01213    2.35213
 54 O    -0.00000    0.02216   -2.99583
 55 Mo    0.00000   -0.02031    0.14195
 56 Mo   -0.00000    0.00296   -0.35111
 57 O     2.61372    0.00786   -0.24744
 58 O    -2.61372    0.00786   -0.24744
 59 O     0.00000   -0.07951    2.38870
 60 O     0.00000   -0.01956   -0.08236
 61 Mo    0.00000   -0.11279    0.22977
 62 Mo    0.00000   -0.01639    0.01153
 63 O    -0.05325    0.00856    0.00759
 64 O     0.05325    0.00856    0.00759
 65 O     0.00000   -0.03281   -0.03377
 66 O     0.00000   -0.03319   -0.01082
 67 Mo   -0.00000    0.23133   -0.70352
 68 Mo   -0.00000    0.21303   -0.22706
 69 O     0.06952   -0.16828    0.40622
 70 O    -0.06952   -0.16828    0.40622
 71 O    -0.00000    0.23836    0.34773
 72 O     0.00000   -0.08469    0.16934
 73 N    -0.00000    0.75313   -0.18780
 74 O    -0.00000    0.17646   -0.48126
 75 N     0.00000   -0.88481    1.13238

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.292177   24.255157    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.727906   26.452187    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.504941   24.917201    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.596570   25.700976    ( 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  17:29:58  -2.04   +inf  -641.789664    3      1      
iter:   2  17:33:04  -2.68  -2.77  -642.684644    3      1      
iter:   3  17:36:08  -3.12  -2.09  -641.745101    3      1      
iter:   4  17:39:13  -3.61  -3.03  -641.735071    3      1      
iter:   5  17:42:18  -3.91  -3.29  -641.726252    3      1      
iter:   6  17:45:23  -3.85  -3.30  -641.727543    3      1      
iter:   7  17:48:28  -4.39  -3.75  -641.727071    3      1      
iter:   8  17:51:33  -4.55  -3.85  -641.725058    3      1      
iter:   9  17:54:39  -4.56  -3.66  -641.728638    3      1      
iter:  10  17:57:43  -4.97  -3.64  -641.727162    3      1      
iter:  11  18:00:47  -5.50  -3.93  -641.725855    3      1      
iter:  12  18:03:53  -5.59  -4.07  -641.726428    3      1      
iter:  13  18:06:58  -5.74  -4.36  -641.726592    2      1      
iter:  14  18:10:03  -6.07  -4.33  -641.725928    2      1      
iter:  15  18:13:06  -6.26  -4.32  -641.726472    2      1      
iter:  16  18:16:12  -6.56  -4.48  -641.726449    2      1      
iter:  17  18:19:19  -6.85  -4.62  -641.726107    2      1      
iter:  18  18:22:25  -6.96  -4.54  -641.726254    2      1      
iter:  19  18:25:30  -7.05  -4.94  -641.726314    2      1      
iter:  20  18:28:37  -7.28  -5.18  -641.726133    2      1      
iter:  21  18:31:44  -7.17  -4.74  -641.726337    2      1      
iter:  22  18:34:43  -7.43  -5.21  -641.726355    2      1      

Converged after 22 iterations.

Dipole moment: (-59.224340, -41.629251, 0.005105) |e|*Ang

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

Kinetic:       +238.578474
Potential:     -444.818898
External:        +0.000000
XC:            -448.164071
Entropy (-ST):   -1.262907
Local:          +13.309593
--------------------------
Free energy:   -642.357809
Extrapolated:  -641.726355

Fermi level: -4.85271

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.73775    0.05346
  0   322     -4.72494    0.04843
  0   323     -4.67212    0.03136
  0   324     -4.59433    0.01560

  1   321     -4.95812    0.32958
  1   322     -4.94728    0.32011
  1   323     -4.91103    0.28524
  1   324     -4.88391    0.25660



Forces in eV/Ang:
  0 O    -0.00000    0.00093    0.76234
  1 Mo   -0.00000    0.00952   -3.08319
  2 Mo   -0.00000    0.00092    2.37141
  3 O     2.48036    0.00269   -0.42475
  4 O    -2.48036    0.00269   -0.42475
  5 O     0.00000   -0.00953    2.35925
  6 O    -0.00000    0.00122   -3.05448
  7 Mo    0.00000   -0.20756   -0.12604
  8 Mo   -0.00000    0.03744   -0.28341
  9 O     2.62066    0.00501   -0.21797
 10 O    -2.62066    0.00501   -0.21797
 11 O     0.00000   -0.02397    2.07611
 12 O    -0.00000    0.02088   -0.08495
 13 Mo   -0.00000    0.14015    0.25488
 14 Mo   -0.00000    0.02706    0.03915
 15 O     0.01556    0.01510   -0.03275
 16 O    -0.01556    0.01510   -0.03275
 17 O     0.00000   -0.34832   -1.59182
 18 O     0.00000   -0.03445   -0.00101
 19 Mo    0.00000   -0.14088   -0.03717
 20 Mo   -0.00000    0.06581    2.24344
 21 O     0.23869   -0.49338   -0.39215
 22 O    -0.23869   -0.49338   -0.39215
 23 O     0.00000   -0.02591    0.26650
 24 O     0.00000   -0.00218    0.77025
 25 Mo    0.00000   -0.01512   -3.09537
 26 Mo   -0.00000    0.00280    2.34767
 27 O     2.48205   -0.00212   -0.42682
 28 O    -2.48205   -0.00212   -0.42682
 29 O    -0.00000    0.01601    2.34652
 30 O     0.00000   -0.02494   -2.99754
 31 Mo   -0.00000    0.23837   -0.06712
 32 Mo    0.00000   -0.03428   -0.33666
 33 O     2.62706   -0.01167   -0.24261
 34 O    -2.62706   -0.01167   -0.24261
 35 O    -0.00000    0.06496    2.25517
 36 O     0.00000   -0.03158   -0.02878
 37 Mo   -0.00000    0.03724    0.05091
 38 Mo    0.00000   -0.01127   -0.06792
 39 O    -0.01374   -0.00904   -0.01244
 40 O     0.01374   -0.00904   -0.01244
 41 O    -0.00000    0.04552    0.59736
 42 O     0.00000   -0.00866    0.05313
 43 Mo   -0.00000    0.15641   -0.23967
 44 Mo   -0.00000    0.50819   -2.20124
 45 O    -0.01116    0.50770    0.32885
 46 O     0.01116    0.50770    0.32885
 47 O     0.00000   -0.40708    0.46254
 48 O     0.00000   -0.00094    0.76809
 49 Mo   -0.00000    0.01005   -3.08084
 50 Mo    0.00000   -0.00354    2.34217
 51 O     2.46646   -0.00099   -0.42872
 52 O    -2.46646   -0.00099   -0.42872
 53 O     0.00000   -0.01212    2.35199
 54 O    -0.00000    0.02217   -2.99586
 55 Mo    0.00000   -0.02031    0.14143
 56 Mo   -0.00000    0.00292   -0.35194
 57 O     2.61337    0.00795   -0.24782
 58 O    -2.61337    0.00795   -0.24782
 59 O     0.00000   -0.07960    2.38830
 60 O     0.00000   -0.01926   -0.08259
 61 Mo    0.00000   -0.11722    0.23342
 62 Mo    0.00000   -0.01667    0.00999
 63 O    -0.05310    0.00865    0.00649
 64 O     0.05310    0.00865    0.00649
 65 O     0.00000   -0.02800   -0.03789
 66 O     0.00000   -0.03257   -0.00996
 67 Mo   -0.00000    0.23603   -0.70989
 68 Mo   -0.00000    0.20340   -0.22988
 69 O     0.07333   -0.16300    0.39817
 70 O    -0.07333   -0.16300    0.39817
 71 O    -0.00000    0.23892    0.35250
 72 O     0.00000   -0.12939    0.40056
 73 N    -0.00000    1.68845   -1.06914
 74 O    -0.00000    0.46773   -0.74532
 75 N     0.00000   -2.14759    2.31057

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.300890   24.251059    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.754153   26.439468    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.535279   24.903583    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.628120   25.678687    ( 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  18:41:38  -2.06   +inf  -641.683619    3      1      
iter:   2  18:44:42  -2.90  -3.34  -641.690353    3      1      
iter:   3  18:47:48  -3.38  -3.19  -641.715685    2      1      
iter:   4  18:50:56  -3.56  -2.70  -641.679786    3      1      
iter:   5  18:54:03  -3.68  -3.43  -641.678618    3      1      
iter:   6  18:57:08  -4.26  -3.29  -641.679112    3      1      
iter:   7  19:00:13  -4.63  -3.56  -641.675926    3      1      
iter:   8  19:03:19  -4.52  -3.79  -641.678039    3      1      
iter:   9  19:06:24  -4.92  -3.79  -641.675434    2      1      
iter:  10  19:09:30  -5.19  -3.78  -641.676179    2      1      
iter:  11  19:12:33  -5.39  -4.12  -641.676793    2      1      
iter:  12  19:15:39  -5.87  -4.41  -641.676499    2      1      
iter:  13  19:18:43  -6.00  -4.37  -641.676924    2      1      
iter:  14  19:21:49  -6.09  -4.35  -641.676653    2      1      
iter:  15  19:24:55  -6.35  -4.67  -641.676696    2      1      
iter:  16  19:28:00  -6.75  -4.69  -641.676309    2      1      
iter:  17  19:31:05  -6.95  -4.45  -641.676797    2      1      
iter:  18  19:34:11  -7.02  -4.67  -641.676380    2      1      
iter:  19  19:37:16  -7.18  -4.58  -641.676601    2      1      
iter:  20  19:40:21  -7.41  -4.99  -641.676655    2      1      

Converged after 20 iterations.

Dipole moment: (-59.224345, -41.623646, -0.001808) |e|*Ang

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

Kinetic:       +238.667316
Potential:     -444.862461
External:        +0.000000
XC:            -448.148327
Entropy (-ST):   -1.263061
Local:          +13.298348
--------------------------
Free energy:   -642.308185
Extrapolated:  -641.676655

Fermi level: -4.85936

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.74421    0.05338
  0   322     -4.73157    0.04843
  0   323     -4.67853    0.03130
  0   324     -4.60100    0.01560

  1   321     -4.96483    0.32963
  1   322     -4.95414    0.32030
  1   323     -4.91733    0.28490
  1   324     -4.89051    0.25656



Forces in eV/Ang:
  0 O    -0.00000    0.00102    0.76257
  1 Mo   -0.00000    0.00940   -3.08313
  2 Mo   -0.00000    0.00089    2.37145
  3 O     2.48032    0.00267   -0.42468
  4 O    -2.48032    0.00267   -0.42468
  5 O     0.00000   -0.00938    2.35879
  6 O    -0.00000    0.00126   -3.05483
  7 Mo    0.00000   -0.20757   -0.12629
  8 Mo   -0.00000    0.03733   -0.28293
  9 O     2.62070    0.00492   -0.21794
 10 O    -2.62070    0.00492   -0.21794
 11 O     0.00000   -0.02402    2.07587
 12 O    -0.00000    0.02035   -0.08568
 13 Mo   -0.00000    0.14042    0.25608
 14 Mo   -0.00000    0.02709    0.03976
 15 O     0.01558    0.01507   -0.03281
 16 O    -0.01558    0.01507   -0.03281
 17 O     0.00000   -0.33986   -1.61713
 18 O     0.00000   -0.03415   -0.00108
 19 Mo    0.00000   -0.13960   -0.03570
 20 Mo   -0.00000    0.07257    2.09117
 21 O     0.23235   -0.49160   -0.38533
 22 O    -0.23235   -0.49160   -0.38533
 23 O     0.00000   -0.02749    0.26599
 24 O     0.00000   -0.00221    0.77059
 25 Mo    0.00000   -0.01533   -3.09539
 26 Mo   -0.00000    0.00283    2.34768
 27 O     2.48200   -0.00208   -0.42675
 28 O    -2.48200   -0.00208   -0.42675
 29 O    -0.00000    0.01599    2.34600
 30 O     0.00000   -0.02493   -2.99794
 31 Mo   -0.00000    0.23836   -0.06734
 32 Mo    0.00000   -0.03430   -0.33611
 33 O     2.62693   -0.01155   -0.24266
 34 O    -2.62693   -0.01155   -0.24266
 35 O    -0.00000    0.06496    2.25494
 36 O     0.00000   -0.03052   -0.02986
 37 Mo   -0.00000    0.03223    0.05306
 38 Mo    0.00000   -0.01091   -0.06673
 39 O    -0.01363   -0.00897   -0.01263
 40 O     0.01363   -0.00897   -0.01263
 41 O    -0.00000    0.04297    0.58948
 42 O     0.00000   -0.00762    0.05264
 43 Mo   -0.00000    0.15518   -0.24158
 44 Mo   -0.00000    0.53887   -2.25612
 45 O    -0.00352    0.51689    0.32670
 46 O     0.00352    0.51689    0.32670
 47 O     0.00000   -0.41012    0.46741
 48 O     0.00000   -0.00099    0.76826
 49 Mo   -0.00000    0.01031   -3.08085
 50 Mo    0.00000   -0.00355    2.34216
 51 O     2.46641   -0.00100   -0.42866
 52 O    -2.46641   -0.00100   -0.42866
 53 O     0.00000   -0.01217    2.35191
 54 O    -0.00000    0.02218   -2.99616
 55 Mo    0.00000   -0.02028    0.14119
 56 Mo   -0.00000    0.00292   -0.35234
 57 O     2.61336    0.00803   -0.24777
 58 O    -2.61336    0.00803   -0.24777
 59 O     0.00000   -0.07965    2.38810
 60 O     0.00000   -0.01896   -0.08240
 61 Mo    0.00000   -0.12153    0.23846
 62 Mo    0.00000   -0.01697    0.01001
 63 O    -0.05299    0.00878    0.00620
 64 O     0.05299    0.00878    0.00620
 65 O     0.00000   -0.02347   -0.04036
 66 O     0.00000   -0.03224   -0.00939
 67 Mo   -0.00000    0.23999   -0.71656
 68 Mo   -0.00000    0.19501   -0.23517
 69 O     0.07731   -0.15749    0.38755
 70 O    -0.07731   -0.15749    0.38755
 71 O    -0.00000    0.23923    0.35509
 72 O     0.00000   -0.20087    0.59703
 73 N    -0.00000    2.40231   -1.74356
 74 O    -0.00000    0.80260   -1.04237
 75 N     0.00000   -3.21903    3.31193

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.309604   24.247956    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.780194   26.425772    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.567436   24.889219    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.659772   25.656034    ( 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  19:51:57  -2.02   +inf  -641.627812    3      1      
iter:   2  19:55:03  -2.86  -3.21  -641.637201    3      1      
iter:   3  19:58:07  -3.33  -2.81  -641.666541    3      1      
iter:   4  20:01:13  -3.60  -2.81  -641.618285    3      1      
iter:   5  20:04:19  -3.53  -3.08  -641.612517    3      1      
iter:   6  20:07:25  -4.11  -3.26  -641.613971    3      1      
iter:   7  20:10:31  -4.42  -3.68  -641.611272    3      1      
iter:   8  20:13:37  -4.48  -3.71  -641.613697    3      1      
iter:   9  20:16:43  -4.79  -3.78  -641.611618    2      1      
iter:  10  20:19:48  -5.13  -3.93  -641.611912    2      1      
iter:  11  20:22:54  -5.39  -4.12  -641.612450    3      1      
iter:  12  20:26:01  -5.77  -4.28  -641.612142    2      1      
iter:  13  20:29:06  -5.88  -4.39  -641.612651    2      1      
iter:  14  20:32:10  -6.02  -4.33  -641.612012    2      1      
iter:  15  20:35:16  -6.26  -4.39  -641.612543    2      1      
iter:  16  20:38:23  -6.69  -4.47  -641.612212    2      1      
iter:  17  20:41:28  -6.83  -4.79  -641.612210    2      1      
iter:  18  20:44:34  -7.17  -4.84  -641.612448    2      1      
iter:  19  20:47:40  -6.94  -4.55  -641.612127    2      1      
iter:  20  20:50:46  -7.06  -4.77  -641.612284    2      1      
iter:  21  20:53:50  -7.54  -5.04  -641.612165    2      1      

Converged after 21 iterations.

Dipole moment: (-59.224347, -41.618308, -0.009007) |e|*Ang

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

Kinetic:       +238.616748
Potential:     -444.796793
External:        +0.000000
XC:            -448.092747
Entropy (-ST):   -1.263541
Local:          +13.292399
--------------------------
Free energy:   -642.243936
Extrapolated:  -641.612165

Fermi level: -4.86585

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.75039    0.05326
  0   322     -4.73851    0.04859
  0   323     -4.68495    0.03128
  0   324     -4.60735    0.01558

  1   321     -4.97136    0.32966
  1   322     -4.96079    0.32044
  1   323     -4.92342    0.28448
  1   324     -4.89724    0.25682



Forces in eV/Ang:
  0 O    -0.00000    0.00106    0.76242
  1 Mo   -0.00000    0.00928   -3.08226
  2 Mo   -0.00000    0.00086    2.37255
  3 O     2.48122    0.00267   -0.42428
  4 O    -2.48122    0.00267   -0.42428
  5 O     0.00000   -0.00926    2.35932
  6 O    -0.00000    0.00129   -3.05364
  7 Mo    0.00000   -0.20748   -0.12546
  8 Mo   -0.00000    0.03721   -0.28174
  9 O     2.62064    0.00485   -0.21747
 10 O    -2.62064    0.00485   -0.21747
 11 O     0.00000   -0.02409    2.07583
 12 O    -0.00000    0.01983   -0.08600
 13 Mo   -0.00000    0.14027    0.25707
 14 Mo   -0.00000    0.02706    0.04041
 15 O     0.01519    0.01498   -0.03306
 16 O    -0.01519    0.01498   -0.03306
 17 O     0.00000   -0.33089   -1.63917
 18 O     0.00000   -0.03394   -0.00136
 19 Mo    0.00000   -0.13859   -0.03469
 20 Mo   -0.00000    0.07509    1.97752
 21 O     0.22576   -0.48925   -0.37839
 22 O    -0.22576   -0.48925   -0.37839
 23 O     0.00000   -0.02913    0.26454
 24 O     0.00000   -0.00223    0.77054
 25 Mo    0.00000   -0.01557   -3.09458
 26 Mo   -0.00000    0.00285    2.34873
 27 O     2.48292   -0.00208   -0.42636
 28 O    -2.48292   -0.00208   -0.42636
 29 O    -0.00000    0.01598    2.34645
 30 O     0.00000   -0.02501   -2.99678
 31 Mo   -0.00000    0.23827   -0.06648
 32 Mo    0.00000   -0.03437   -0.33486
 33 O     2.62667   -0.01146   -0.24227
 34 O    -2.62667   -0.01146   -0.24227
 35 O    -0.00000    0.06493    2.25480
 36 O     0.00000   -0.02948   -0.03078
 37 Mo   -0.00000    0.02752    0.05482
 38 Mo    0.00000   -0.01079   -0.06498
 39 O    -0.01400   -0.00888   -0.01310
 40 O     0.01400   -0.00888   -0.01310
 41 O    -0.00000    0.04081    0.58153
 42 O     0.00000   -0.00656    0.05139
 43 Mo   -0.00000    0.15383   -0.24402
 44 Mo   -0.00000    0.56704   -2.31062
 45 O     0.00433    0.52544    0.32373
 46 O    -0.00433    0.52544    0.32373
 47 O     0.00000   -0.41255    0.47069
 48 O     0.00000   -0.00102    0.76804
 49 Mo   -0.00000    0.01059   -3.08006
 50 Mo    0.00000   -0.00354    2.34314
 51 O     2.46734   -0.00100   -0.42827
 52 O    -2.46734   -0.00100   -0.42827
 53 O     0.00000   -0.01220    2.35278
 54 O    -0.00000    0.02229   -2.99491
 55 Mo    0.00000   -0.02027    0.14199
 56 Mo   -0.00000    0.00299   -0.35200
 57 O     2.61323    0.00811   -0.24729
 58 O    -2.61323    0.00811   -0.24729
 59 O     0.00000   -0.07967    2.38800
 60 O     0.00000   -0.01851   -0.08202
 61 Mo    0.00000   -0.12592    0.24354
 62 Mo    0.00000   -0.01695    0.01058
 63 O    -0.05345    0.00895    0.00550
 64 O     0.05345    0.00895    0.00550
 65 O     0.00000   -0.01870   -0.04270
 66 O     0.00000   -0.03188   -0.00929
 67 Mo   -0.00000    0.24373   -0.72293
 68 Mo   -0.00000    0.18702   -0.24034
 69 O     0.08169   -0.15118    0.37531
 70 O    -0.08169   -0.15118    0.37531
 71 O    -0.00000    0.23917    0.35669
 72 O     0.00000   -0.23814    0.73703
 73 N    -0.00000    2.98362   -2.27663
 74 O    -0.00000    1.05030   -1.29124
 75 N     0.00000   -4.18068    4.35390

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.324036   24.256768    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.786768   26.397798    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.606566   24.880922    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.681268   25.645914    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:02:37  -1.98   +inf  -642.100781    3      1      
iter:   2  21:05:44  -2.08  -2.31  -650.181700    36     1      
iter:   3  21:08:50  -2.48  -1.64  -641.825263    4      1      
iter:   4  21:11:53  -2.89  -2.41  -641.665426    4      1      
iter:   5  21:14:59  -3.31  -2.88  -641.623041    3      1      
iter:   6  21:18:04  -3.11  -3.11  -641.611142    3      1      
iter:   7  21:21:08  -3.66  -3.25  -641.611026    3      1      
iter:   8  21:24:11  -3.85  -3.58  -641.609901    2      1      
iter:   9  21:27:14  -4.25  -3.63  -641.607978    3      1      
iter:  10  21:30:18  -4.06  -3.47  -641.642846    3      1      
iter:  11  21:33:23  -4.34  -2.95  -641.608905    3      1      
iter:  12  21:36:26  -4.68  -3.81  -641.609712    3      1      
iter:  13  21:39:30  -4.79  -3.84  -641.610075    3      1      
iter:  14  21:42:34  -5.10  -3.95  -641.609633    2      1      
iter:  15  21:45:39  -5.24  -4.12  -641.609506    2      1      
iter:  16  21:48:44  -5.41  -4.28  -641.608723    2      1      
iter:  17  21:51:48  -5.84  -4.18  -641.609585    2      1      
iter:  18  21:54:52  -6.02  -4.32  -641.609188    2      1      
iter:  19  21:57:58  -6.15  -4.52  -641.609287    2      1      
iter:  20  22:01:04  -6.31  -4.75  -641.609353    2      1      
iter:  21  22:04:10  -6.47  -4.72  -641.609423    2      1      
iter:  22  22:07:15  -6.60  -4.63  -641.609385    2      1      
iter:  23  22:10:21  -7.00  -4.74  -641.609388    2      1      
iter:  24  22:13:26  -6.93  -4.88  -641.609150    2      1      
iter:  25  22:16:31  -7.40  -4.93  -641.609267    2      1      

Converged after 25 iterations.

Dipole moment: (-59.224334, -41.615139, -0.008771) |e|*Ang

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

Kinetic:       +236.705075
Potential:     -443.291947
External:        +0.000000
XC:            -447.692065
Entropy (-ST):   -1.263343
Local:          +13.301341
--------------------------
Free energy:   -642.240939
Extrapolated:  -641.609267

Fermi level: -4.86604

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.75099    0.05342
  0   322     -4.73837    0.04847
  0   323     -4.68528    0.03132
  0   324     -4.60775    0.01561

  1   321     -4.97166    0.32976
  1   322     -4.96093    0.32039
  1   323     -4.92394    0.28481
  1   324     -4.89722    0.25658



Forces in eV/Ang:
  0 O    -0.00000    0.00113    0.76268
  1 Mo   -0.00000    0.00917   -3.08338
  2 Mo   -0.00000    0.00083    2.37111
  3 O     2.48033    0.00267   -0.42482
  4 O    -2.48033    0.00267   -0.42482
  5 O     0.00000   -0.00910    2.35898
  6 O    -0.00000    0.00136   -3.05467
  7 Mo    0.00000   -0.20758   -0.12556
  8 Mo   -0.00000    0.03732   -0.28317
  9 O     2.62103    0.00492   -0.21785
 10 O    -2.62103    0.00492   -0.21785
 11 O     0.00000   -0.02421    2.07580
 12 O    -0.00000    0.01962   -0.08404
 13 Mo   -0.00000    0.13422    0.24945
 14 Mo   -0.00000    0.02703    0.03958
 15 O     0.01536    0.01508   -0.03279
 16 O    -0.01536    0.01508   -0.03279
 17 O     0.00000   -0.31065   -1.60603
 18 O     0.00000   -0.03330   -0.00116
 19 Mo    0.00000   -0.13702   -0.02750
 20 Mo   -0.00000    0.04776    2.26471
 21 O     0.20861   -0.47128   -0.36433
 22 O    -0.20861   -0.47128   -0.36433
 23 O     0.00000   -0.03152    0.25958
 24 O     0.00000   -0.00224    0.77099
 25 Mo    0.00000   -0.01589   -3.09585
 26 Mo   -0.00000    0.00288    2.34744
 27 O     2.48203   -0.00210   -0.42689
 28 O    -2.48203   -0.00210   -0.42689
 29 O    -0.00000    0.01594    2.34577
 30 O     0.00000   -0.02497   -2.99801
 31 Mo   -0.00000    0.23833   -0.06679
 32 Mo    0.00000   -0.03453   -0.33530
 33 O     2.62685   -0.01143   -0.24269
 34 O    -2.62685   -0.01143   -0.24269
 35 O    -0.00000    0.06486    2.25534
 36 O     0.00000   -0.02863   -0.03023
 37 Mo   -0.00000    0.02218    0.04937
 38 Mo    0.00000   -0.01080   -0.06458
 39 O    -0.01372   -0.00861   -0.01309
 40 O     0.01372   -0.00861   -0.01309
 41 O    -0.00000    0.04317    0.57972
 42 O     0.00000   -0.00514    0.04978
 43 Mo   -0.00000    0.15480   -0.24154
 44 Mo   -0.00000    0.57781   -2.29640
 45 O     0.01206    0.52794    0.31674
 46 O    -0.01206    0.52794    0.31674
 47 O     0.00000   -0.40987    0.46634
 48 O     0.00000   -0.00110    0.76821
 49 Mo   -0.00000    0.01098   -3.08135
 50 Mo    0.00000   -0.00353    2.34177
 51 O     2.46645   -0.00098   -0.42879
 52 O    -2.46645   -0.00098   -0.42879
 53 O     0.00000   -0.01224    2.35243
 54 O    -0.00000    0.02228   -2.99593
 55 Mo    0.00000   -0.02021    0.14174
 56 Mo   -0.00000    0.00293   -0.35350
 57 O     2.61343    0.00821   -0.24768
 58 O    -2.61343    0.00821   -0.24768
 59 O     0.00000   -0.07964    2.38832
 60 O     0.00000   -0.01656   -0.07977
 61 Mo    0.00000   -0.12841    0.24486
 62 Mo    0.00000   -0.01652    0.00940
 63 O    -0.05330    0.00871    0.00510
 64 O     0.05330    0.00871    0.00510
 65 O     0.00000   -0.01316   -0.04243
 66 O     0.00000   -0.03053   -0.00885
 67 Mo   -0.00000    0.24290   -0.71350
 68 Mo   -0.00000    0.17711   -0.23243
 69 O     0.08604   -0.14431    0.35619
 70 O    -0.08604   -0.14431    0.35619
 71 O    -0.00000    0.23645    0.35314
 72 O     0.00000   -0.28074    0.37179
 73 N    -0.00000    3.11945   -2.27804
 74 O    -0.00000    0.33777   -0.71511
 75 N     0.00000   -3.51644    3.66136

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.333748   24.256108    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.811501   26.380227    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.640187   24.867455    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.711616   25.625274    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:40:50  -2.04   +inf  -641.595433    3      1      
iter:   2  22:44:01  -2.84  -3.00  -641.758378    3      1      
iter:   3  22:47:12  -3.26  -2.41  -641.597993    3      1      
iter:   4  22:50:23  -3.43  -2.90  -641.572604    3      1      
iter:   5  22:53:35  -3.35  -3.01  -641.557682    3      1      
iter:   6  22:56:46  -4.15  -3.19  -641.557668    3      1      
iter:   7  22:59:58  -4.32  -3.82  -641.556578    3      1      
iter:   8  23:03:08  -4.30  -3.96  -641.557939    3      1      
iter:   9  23:06:19  -4.80  -3.84  -641.555421    2      1      
iter:  10  23:09:29  -4.98  -3.68  -641.556768    2      1      
iter:  11  23:12:40  -5.34  -4.19  -641.557199    3      1      
iter:  12  23:15:50  -5.58  -4.21  -641.556387    2      1      
iter:  13  23:19:00  -5.73  -4.15  -641.557015    2      1      
iter:  14  23:22:10  -5.78  -4.39  -641.557005    2      1      
iter:  15  23:25:20  -6.10  -4.52  -641.556408    2      1      
iter:  16  23:28:30  -6.32  -4.35  -641.557025    2      1      
iter:  17  23:31:40  -6.86  -4.52  -641.556944    2      1      
iter:  18  23:34:51  -7.02  -4.73  -641.556696    2      1      
iter:  19  23:38:01  -7.05  -4.76  -641.556861    2      1      
iter:  20  23:41:10  -7.52  -4.95  -641.556854    2      1      

Converged after 20 iterations.

Dipole moment: (-59.224368, -41.610022, -0.015202) |e|*Ang

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

Kinetic:       +236.546394
Potential:     -443.141271
External:        +0.000000
XC:            -447.629335
Entropy (-ST):   -1.263466
Local:          +13.299090
--------------------------
Free energy:   -642.188587
Extrapolated:  -641.556854

Fermi level: -4.87227

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.75719    0.05341
  0   322     -4.74448    0.04842
  0   323     -4.69134    0.03127
  0   324     -4.61391    0.01560

  1   321     -4.97790    0.32977
  1   322     -4.96728    0.32051
  1   323     -4.93000    0.28464
  1   324     -4.90332    0.25644



Forces in eV/Ang:
  0 O    -0.00000    0.00121    0.76303
  1 Mo   -0.00000    0.00905   -3.08319
  2 Mo   -0.00000    0.00082    2.37130
  3 O     2.48024    0.00267   -0.42458
  4 O    -2.48024    0.00267   -0.42458
  5 O     0.00000   -0.00894    2.35893
  6 O    -0.00000    0.00141   -3.05475
  7 Mo    0.00000   -0.20755   -0.12602
  8 Mo   -0.00000    0.03722   -0.28352
  9 O     2.62095    0.00488   -0.21780
 10 O    -2.62095    0.00488   -0.21780
 11 O     0.00000   -0.02429    2.07537
 12 O    -0.00000    0.01910   -0.08435
 13 Mo   -0.00000    0.13281    0.24897
 14 Mo   -0.00000    0.02700    0.04029
 15 O     0.01526    0.01514   -0.03260
 16 O    -0.01526    0.01514   -0.03260
 17 O     0.00000   -0.29918   -1.61609
 18 O     0.00000   -0.03286   -0.00087
 19 Mo    0.00000   -0.13577   -0.02552
 20 Mo   -0.00000    0.04366    2.23772
 21 O     0.19971   -0.46495   -0.35612
 22 O    -0.19971   -0.46495   -0.35612
 23 O     0.00000   -0.03367    0.25765
 24 O     0.00000   -0.00226    0.77147
 25 Mo    0.00000   -0.01614   -3.09574
 26 Mo   -0.00000    0.00287    2.34761
 27 O     2.48193   -0.00208   -0.42666
 28 O    -2.48193   -0.00208   -0.42666
 29 O    -0.00000    0.01591    2.34558
 30 O     0.00000   -0.02493   -2.99818
 31 Mo   -0.00000    0.23830   -0.06726
 32 Mo    0.00000   -0.03455   -0.33528
 33 O     2.62654   -0.01134   -0.24272
 34 O    -2.62654   -0.01134   -0.24272
 35 O    -0.00000    0.06484    2.25504
 36 O     0.00000   -0.02764   -0.03092
 37 Mo   -0.00000    0.01718    0.05001
 38 Mo    0.00000   -0.01059   -0.06305
 39 O    -0.01370   -0.00856   -0.01299
 40 O     0.01370   -0.00856   -0.01299
 41 O    -0.00000    0.04130    0.57398
 42 O     0.00000   -0.00394    0.04870
 43 Mo   -0.00000    0.15379   -0.24365
 44 Mo   -0.00000    0.60146   -2.33849
 45 O     0.01986    0.53470    0.31329
 46 O    -0.01986    0.53470    0.31329
 47 O     0.00000   -0.41083    0.46830
 48 O     0.00000   -0.00116    0.76849
 49 Mo   -0.00000    0.01127   -3.08125
 50 Mo    0.00000   -0.00350    2.34188
 51 O     2.46636   -0.00099   -0.42856
 52 O    -2.46636   -0.00099   -0.42856
 53 O     0.00000   -0.01227    2.35267
 54 O    -0.00000    0.02226   -2.99596
 55 Mo    0.00000   -0.02019    0.14126
 56 Mo   -0.00000    0.00290   -0.35448
 57 O     2.61327    0.00830   -0.24761
 58 O    -2.61327    0.00830   -0.24761
 59 O     0.00000   -0.07970    2.38799
 60 O     0.00000   -0.01585   -0.07910
 61 Mo    0.00000   -0.13240    0.24972
 62 Mo    0.00000   -0.01654    0.00956
 63 O    -0.05315    0.00879    0.00488
 64 O     0.05315    0.00879    0.00488
 65 O     0.00000   -0.00828   -0.04473
 66 O     0.00000   -0.03012   -0.00830
 67 Mo   -0.00000    0.24574   -0.71746
 68 Mo   -0.00000    0.16999   -0.23529
 69 O     0.09175   -0.13754    0.33980
 70 O    -0.09175   -0.13754    0.33980
 71 O    -0.00000    0.23591    0.35386
 72 O     0.00000   -0.31057    0.38466
 73 N    -0.00000    3.53448   -2.55161
 74 O    -0.00000    0.44135   -0.76950
 75 N     0.00000   -4.01179    4.10074

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.344061   24.255755    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.835670   26.361349    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.674417   24.854746    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.742008   25.604493    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:50:42  -2.03   +inf  -641.525746    3      1      
iter:   2  23:53:49  -2.89  -3.20  -641.524487    3      1      
iter:   3  23:56:56  -3.30  -2.86  -641.620393    3      1      
iter:   4  00:00:01  -3.29  -2.62  -641.508653    3      1      
iter:   5  00:03:07  -3.36  -2.95  -641.501085    3      1      
iter:   6  00:06:11  -4.21  -3.25  -641.500996    3      1      
iter:   7  00:09:16  -4.44  -3.70  -641.498195    3      1      
iter:   8  00:12:21  -4.43  -3.72  -641.500861    3      1      
iter:   9  00:15:24  -4.82  -3.76  -641.498477    2      1      
iter:  10  00:18:29  -5.07  -3.88  -641.498800    2      1      
iter:  11  00:21:35  -5.37  -4.09  -641.499719    3      1      
iter:  12  00:24:40  -5.69  -4.15  -641.499087    2      1      
iter:  13  00:27:45  -5.84  -4.28  -641.499555    2      1      
iter:  14  00:30:49  -5.89  -4.44  -641.499011    2      1      
iter:  15  00:33:54  -6.15  -4.36  -641.499708    2      1      
iter:  16  00:37:02  -6.53  -4.38  -641.499170    2      1      
iter:  17  00:40:08  -6.93  -4.71  -641.499365    2      1      
iter:  18  00:43:12  -6.99  -4.89  -641.499062    2      1      
iter:  19  00:46:18  -7.11  -4.56  -641.499323    2      1      
iter:  20  00:49:22  -7.25  -4.87  -641.499342    2      1      
iter:  21  00:52:23  -7.59  -5.07  -641.499299    2      1      

Converged after 21 iterations.

Dipole moment: (-59.224370, -41.605062, -0.023400) |e|*Ang

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

Kinetic:       +236.455034
Potential:     -443.041699
External:        +0.000000
XC:            -447.577406
Entropy (-ST):   -1.263787
Local:          +13.296665
--------------------------
Free energy:   -642.131193
Extrapolated:  -641.499299

Fermi level: -4.87995

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.76480    0.05338
  0   322     -4.75231    0.04848
  0   323     -4.69894    0.03125
  0   324     -4.62151    0.01559

  1   321     -4.98562    0.32980
  1   322     -4.97507    0.32060
  1   323     -4.93744    0.28440
  1   324     -4.91107    0.25653



Forces in eV/Ang:
  0 O    -0.00000    0.00127    0.76321
  1 Mo   -0.00000    0.00892   -3.08295
  2 Mo   -0.00000    0.00078    2.37193
  3 O     2.48040    0.00267   -0.42438
  4 O    -2.48040    0.00267   -0.42438
  5 O     0.00000   -0.00880    2.35899
  6 O    -0.00000    0.00145   -3.05435
  7 Mo    0.00000   -0.20749   -0.12577
  8 Mo   -0.00000    0.03714   -0.28298
  9 O     2.62099    0.00485   -0.21761
 10 O    -2.62099    0.00485   -0.21761
 11 O     0.00000   -0.02439    2.07507
 12 O    -0.00000    0.01871   -0.08430
 13 Mo   -0.00000    0.13138    0.24796
 14 Mo   -0.00000    0.02698    0.04055
 15 O     0.01497    0.01512   -0.03269
 16 O    -0.01497    0.01512   -0.03269
 17 O     0.00000   -0.28703   -1.62506
 18 O     0.00000   -0.03250   -0.00090
 19 Mo    0.00000   -0.13420   -0.02292
 20 Mo   -0.00000    0.03937    2.22528
 21 O     0.19119   -0.45887   -0.34749
 22 O    -0.19119   -0.45887   -0.34749
 23 O     0.00000   -0.03566    0.25455
 24 O     0.00000   -0.00228    0.77177
 25 Mo    0.00000   -0.01642   -3.09558
 26 Mo   -0.00000    0.00289    2.34828
 27 O     2.48210   -0.00209   -0.42646
 28 O    -2.48210   -0.00209   -0.42646
 29 O    -0.00000    0.01588    2.34550
 30 O     0.00000   -0.02496   -2.99787
 31 Mo   -0.00000    0.23825   -0.06702
 32 Mo    0.00000   -0.03464   -0.33447
 33 O     2.62634   -0.01126   -0.24259
 34 O    -2.62634   -0.01126   -0.24259
 35 O    -0.00000    0.06480    2.25494
 36 O     0.00000   -0.02660   -0.03157
 37 Mo    0.00000    0.01182    0.04999
 38 Mo    0.00000   -0.01064   -0.06172
 39 O    -0.01394   -0.00845   -0.01331
 40 O     0.01394   -0.00845   -0.01331
 41 O    -0.00000    0.03956    0.56956
 42 O     0.00000   -0.00280    0.04716
 43 Mo   -0.00000    0.15248   -0.24477
 44 Mo   -0.00000    0.62628   -2.38112
 45 O     0.02885    0.54164    0.30893
 46 O    -0.02885    0.54164    0.30893
 47 O     0.00000   -0.41154    0.46940
 48 O     0.00000   -0.00119    0.76858
 49 Mo   -0.00000    0.01160   -3.08111
 50 Mo    0.00000   -0.00349    2.34249
 51 O     2.46655   -0.00098   -0.42836
 52 O    -2.46655   -0.00098   -0.42836
 53 O     0.00000   -0.01229    2.35299
 54 O    -0.00000    0.02234   -2.99555
 55 Mo    0.00000   -0.02017    0.14143
 56 Mo   -0.00000    0.00293   -0.35472
 57 O     2.61321    0.00839   -0.24739
 58 O    -2.61321    0.00839   -0.24739
 59 O     0.00000   -0.07972    2.38785
 60 O     0.00000   -0.01511   -0.07832
 61 Mo    0.00000   -0.13606    0.25411
 62 Mo    0.00000   -0.01629    0.00951
 63 O    -0.05342    0.00888    0.00422
 64 O     0.05342    0.00888    0.00422
 65 O     0.00000   -0.00310   -0.04700
 66 O     0.00000   -0.02947   -0.00819
 67 Mo   -0.00000    0.24819   -0.71937
 68 Mo   -0.00000    0.16071   -0.23736
 69 O     0.09727   -0.13060    0.32324
 70 O    -0.09727   -0.13060    0.32324
 71 O    -0.00000    0.23500    0.35398
 72 O     0.00000   -0.31522    0.39290
 73 N    -0.00000    3.81909   -2.85687
 74 O    -0.00000    0.50036   -0.85716
 75 N     0.00000   -4.46978    4.67573

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.355724   24.256092    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.857442   26.339738    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.709420   24.842967    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.772879   25.584545    ( 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  01:03:30  -2.03   +inf  -641.482206    3      1      
iter:   2  01:06:36  -2.83  -2.96  -641.704896    3      1      
iter:   3  01:09:44  -3.28  -2.35  -641.483948    3      1      
iter:   4  01:12:51  -3.29  -2.86  -641.450255    3      1      
iter:   5  01:15:57  -3.38  -2.99  -641.437945    3      1      
iter:   6  01:19:03  -4.18  -3.18  -641.436809    3      1      
iter:   7  01:22:08  -4.40  -3.84  -641.435799    3      1      
iter:   8  01:25:15  -4.39  -3.93  -641.437312    3      1      
iter:   9  01:28:21  -4.93  -3.82  -641.434589    2      1      
iter:  10  01:31:24  -5.10  -3.69  -641.436172    2      1      
iter:  11  01:34:29  -5.45  -4.18  -641.436396    3      1      
iter:  12  01:37:34  -5.68  -4.23  -641.435660    2      1      
iter:  13  01:40:40  -5.78  -4.14  -641.436249    2      1      
iter:  14  01:43:46  -5.86  -4.38  -641.436181    2      1      
iter:  15  01:46:52  -6.21  -4.59  -641.435698    2      1      
iter:  16  01:49:55  -6.45  -4.39  -641.436370    2      1      
iter:  17  01:53:03  -7.04  -4.44  -641.436167    2      1      
iter:  18  01:56:08  -7.20  -4.79  -641.435962    2      1      
iter:  19  01:59:13  -7.20  -4.80  -641.436129    2      1      
iter:  20  02:02:19  -7.83  -4.92  -641.436114    2      1      

Converged after 20 iterations.

Dipole moment: (-59.224403, -41.599934, -0.033697) |e|*Ang

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

Kinetic:       +236.236895
Potential:     -442.831512
External:        +0.000000
XC:            -447.507054
Entropy (-ST):   -1.263922
Local:          +13.297518
--------------------------
Free energy:   -642.068075
Extrapolated:  -641.436114

Fermi level: -4.89002

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.77501    0.05344
  0   322     -4.76222    0.04842
  0   323     -4.70889    0.03122
  0   324     -4.63169    0.01560

  1   321     -4.99578    0.32988
  1   322     -4.98526    0.32071
  1   323     -4.94736    0.28424
  1   324     -4.92100    0.25637



Forces in eV/Ang:
  0 O    -0.00000    0.00136    0.76379
  1 Mo   -0.00000    0.00877   -3.08358
  2 Mo   -0.00000    0.00076    2.37122
  3 O     2.48009    0.00266   -0.42455
  4 O    -2.48009    0.00266   -0.42455
  5 O     0.00000   -0.00862    2.35867
  6 O    -0.00000    0.00150   -3.05487
  7 Mo    0.00000   -0.20753   -0.12582
  8 Mo   -0.00000    0.03712   -0.28325
  9 O     2.62111    0.00479   -0.21767
 10 O    -2.62111    0.00479   -0.21767
 11 O     0.00000   -0.02449    2.07493
 12 O    -0.00000    0.01833   -0.08417
 13 Mo   -0.00000    0.12905    0.24630
 14 Mo   -0.00000    0.02700    0.04092
 15 O     0.01505    0.01509   -0.03258
 16 O    -0.01505    0.01509   -0.03258
 17 O     0.00000   -0.27283   -1.63042
 18 O     0.00000   -0.03201   -0.00068
 19 Mo    0.00000   -0.13311   -0.01895
 20 Mo   -0.00000    0.03264    2.23766
 21 O     0.18112   -0.45074   -0.33818
 22 O    -0.18112   -0.45074   -0.33818
 23 O     0.00000   -0.03819    0.25027
 24 O     0.00000   -0.00230    0.77251
 25 Mo    0.00000   -0.01671   -3.09634
 26 Mo   -0.00000    0.00290    2.34759
 27 O     2.48180   -0.00207   -0.42663
 28 O    -2.48180   -0.00207   -0.42663
 29 O    -0.00000    0.01584    2.34501
 30 O     0.00000   -0.02493   -2.99851
 31 Mo   -0.00000    0.23829   -0.06710
 32 Mo    0.00000   -0.03471   -0.33427
 33 O     2.62622   -0.01116   -0.24274
 34 O    -2.62622   -0.01116   -0.24274
 35 O    -0.00000    0.06476    2.25512
 36 O     0.00000   -0.02552   -0.03200
 37 Mo    0.00000    0.00567    0.05032
 38 Mo    0.00000   -0.01045   -0.06028
 39 O    -0.01380   -0.00827   -0.01342
 40 O     0.01380   -0.00827   -0.01342
 41 O    -0.00000    0.03818    0.56737
 42 O     0.00000   -0.00138    0.04582
 43 Mo   -0.00000    0.15206   -0.24491
 44 Mo   -0.00000    0.64753   -2.41771
 45 O     0.03845    0.54868    0.30328
 46 O    -0.03845    0.54868    0.30328
 47 O     0.00000   -0.41124    0.46909
 48 O     0.00000   -0.00126    0.76908
 49 Mo   -0.00000    0.01197   -3.08185
 50 Mo    0.00000   -0.00348    2.34174
 51 O     2.46625   -0.00098   -0.42853
 52 O    -2.46625   -0.00098   -0.42853
 53 O     0.00000   -0.01233    2.35294
 54 O    -0.00000    0.02234   -2.99602
 55 Mo    0.00000   -0.02013    0.14137
 56 Mo   -0.00000    0.00289   -0.35573
 57 O     2.61321    0.00850   -0.24747
 58 O    -2.61321    0.00850   -0.24747
 59 O     0.00000   -0.07974    2.38791
 60 O     0.00000   -0.01429   -0.07720
 61 Mo    0.00000   -0.13921    0.25846
 62 Mo    0.00000   -0.01629    0.00931
 63 O    -0.05320    0.00892    0.00390
 64 O     0.05320    0.00892    0.00390
 65 O    -0.00000    0.00251   -0.04854
 66 O     0.00000   -0.02880   -0.00759
 67 Mo   -0.00000    0.25034   -0.71987
 68 Mo   -0.00000    0.15190   -0.23942
 69 O     0.10411   -0.12361    0.30437
 70 O    -0.10411   -0.12361    0.30437
 71 O    -0.00000    0.23378    0.35305
 72 O     0.00000   -0.36713    0.40308
 73 N    -0.00000    4.17484   -3.14948
 74 O    -0.00000    0.63380   -0.94412
 75 N     0.00000   -4.87237    4.95388

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.367623   24.256616    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.878376   26.316871    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.744974   24.831726    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.803609   25.563330    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:19:36  -2.03   +inf  -641.394448    3      1      
iter:   2  02:22:44  -2.88  -3.04  -641.449605    3      1      
iter:   3  02:25:50  -3.31  -2.57  -641.457143    3      1      
iter:   4  02:28:53  -3.38  -2.67  -641.374627    3      1      
iter:   5  02:32:01  -3.44  -2.91  -641.359205    3      1      
iter:   6  02:35:07  -4.22  -3.23  -641.359781    3      1      
iter:   7  02:38:13  -4.35  -3.79  -641.357825    3      1      
iter:   8  02:41:17  -4.39  -3.77  -641.360304    3      1      
iter:   9  02:44:23  -4.88  -3.75  -641.358113    2      1      
iter:  10  02:47:29  -5.25  -3.94  -641.358572    2      1      
iter:  11  02:50:34  -5.52  -4.22  -641.359232    3      1      
iter:  12  02:53:38  -5.70  -4.08  -641.358243    2      1      
iter:  13  02:56:42  -5.82  -4.13  -641.358892    2      1      
iter:  14  02:59:48  -5.97  -4.41  -641.358608    2      1      
iter:  15  03:02:54  -6.19  -4.51  -641.359065    2      1      
iter:  16  03:06:00  -6.62  -4.34  -641.358584    2      1      
iter:  17  03:09:05  -6.95  -4.71  -641.358669    2      1      
iter:  18  03:12:07  -6.99  -4.80  -641.359024    2      1      
iter:  19  03:15:12  -6.77  -4.38  -641.358431    2      1      
iter:  20  03:18:16  -7.06  -4.52  -641.358759    2      1      
iter:  21  03:21:19  -7.40  -4.85  -641.358649    2      1      

Converged after 21 iterations.

Dipole moment: (-59.224439, -41.594868, -0.046246) |e|*Ang

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

Kinetic:       +236.055297
Potential:     -442.645675
External:        +0.000000
XC:            -447.436854
Entropy (-ST):   -1.264340
Local:          +13.300752
--------------------------
Free energy:   -641.990819
Extrapolated:  -641.358649

Fermi level: -4.90179

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.78679    0.05344
  0   322     -4.77421    0.04850
  0   323     -4.72063    0.03121
  0   324     -4.64342    0.01560

  1   321     -5.00761    0.32993
  1   322     -4.99712    0.32079
  1   323     -4.95886    0.28397
  1   324     -4.93289    0.25651



Forces in eV/Ang:
  0 O    -0.00000    0.00143    0.76419
  1 Mo   -0.00000    0.00860   -3.08315
  2 Mo   -0.00000    0.00073    2.37192
  3 O     2.48040    0.00266   -0.42424
  4 O    -2.48040    0.00266   -0.42424
  5 O     0.00000   -0.00847    2.35903
  6 O    -0.00000    0.00155   -3.05430
  7 Mo    0.00000   -0.20748   -0.12546
  8 Mo   -0.00000    0.03709   -0.28295
  9 O     2.62119    0.00475   -0.21743
 10 O    -2.62119    0.00475   -0.21743
 11 O     0.00000   -0.02462    2.07451
 12 O    -0.00000    0.01804   -0.08372
 13 Mo   -0.00000    0.12684    0.24504
 14 Mo   -0.00000    0.02701    0.04150
 15 O     0.01472    0.01507   -0.03268
 16 O    -0.01472    0.01507   -0.03268
 17 O     0.00000   -0.25849   -1.63610
 18 O     0.00000   -0.03155   -0.00063
 19 Mo    0.00000   -0.13147   -0.01540
 20 Mo   -0.00000    0.02647    2.25916
 21 O     0.17123   -0.44306   -0.32799
 22 O    -0.17123   -0.44306   -0.32799
 23 O     0.00000   -0.04060    0.24549
 24 O     0.00000   -0.00234    0.77304
 25 Mo    0.00000   -0.01702   -3.09602
 26 Mo   -0.00000    0.00291    2.34836
 27 O     2.48212   -0.00208   -0.42632
 28 O    -2.48212   -0.00208   -0.42632
 29 O    -0.00000    0.01581    2.34522
 30 O     0.00000   -0.02498   -2.99806
 31 Mo   -0.00000    0.23824   -0.06678
 32 Mo    0.00000   -0.03484   -0.33360
 33 O     2.62605   -0.01108   -0.24256
 34 O    -2.62605   -0.01108   -0.24256
 35 O    -0.00000    0.06472    2.25497
 36 O     0.00000   -0.02435   -0.03237
 37 Mo    0.00000   -0.00042    0.05098
 38 Mo    0.00000   -0.01061   -0.05822
 39 O    -0.01410   -0.00818   -0.01382
 40 O     0.01410   -0.00818   -0.01382
 41 O    -0.00000    0.03674    0.56532
 42 O     0.00000   -0.00018    0.04368
 43 Mo   -0.00000    0.15111   -0.24503
 44 Mo   -0.00000    0.67016   -2.45870
 45 O     0.04907    0.55572    0.29736
 46 O    -0.04907    0.55572    0.29736
 47 O     0.00000   -0.41068    0.46842
 48 O     0.00000   -0.00130    0.76937
 49 Mo   -0.00000    0.01236   -3.08154
 50 Mo    0.00000   -0.00347    2.34242
 51 O     2.46659   -0.00097   -0.42820
 52 O    -2.46659   -0.00097   -0.42820
 53 O     0.00000   -0.01235    2.35355
 54 O    -0.00000    0.02244   -2.99545
 55 Mo    0.00000   -0.02010    0.14160
 56 Mo   -0.00000    0.00292   -0.35627
 57 O     2.61318    0.00860   -0.24719
 58 O    -2.61318    0.00860   -0.24719
 59 O     0.00000   -0.07976    2.38770
 60 O     0.00000   -0.01354   -0.07601
 61 Mo    0.00000   -0.14202    0.26305
 62 Mo    0.00000   -0.01594    0.00975
 63 O    -0.05352    0.00903    0.00314
 64 O     0.05352    0.00903    0.00314
 65 O    -0.00000    0.00823   -0.05049
 66 O     0.00000   -0.02796   -0.00782
 67 Mo   -0.00000    0.25214   -0.71944
 68 Mo   -0.00000    0.14176   -0.24043
 69 O     0.11082   -0.11690    0.28588
 70 O    -0.11082   -0.11690    0.28588
 71 O    -0.00000    0.23208    0.35202
 72 O     0.00000   -0.39403    0.41036
 73 N    -0.00000    4.52278   -3.31752
 74 O    -0.00000    0.70799   -1.02546
 75 N     0.00000   -5.44424    5.44415

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.392751   24.271279    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.859158   26.286491    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.776401   24.846555    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.796037   25.540363    ( 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  03:35:58  -1.91   +inf  -642.200869    4      1      
iter:   2  03:39:07  -1.82  -2.18  -657.337015    36     1      
iter:   3  03:42:19  -2.25  -1.51  -641.729089    35     1      
iter:   4  03:45:31  -2.66  -2.25  -641.322920    4      1      
iter:   5  03:48:40  -3.24  -2.85  -641.303312    3      1      
iter:   6  03:51:49  -3.29  -3.10  -641.289460    3      1      
iter:   7  03:54:56  -3.47  -3.37  -641.282836    3      1      
iter:   8  03:58:01  -3.68  -3.33  -641.290620    3      1      
iter:   9  04:01:06  -4.12  -3.26  -641.281141    3      1      
iter:  10  04:04:13  -4.31  -3.14  -641.280821    3      1      
iter:  11  04:07:18  -4.26  -3.49  -641.282249    3      1      
iter:  12  04:10:22  -4.56  -3.63  -641.279672    3      1      
iter:  13  04:13:26  -4.74  -3.65  -641.281545    3      1      
iter:  14  04:16:32  -4.99  -3.79  -641.279951    3      1      
iter:  15  04:19:36  -5.19  -3.98  -641.280688    2      1      
iter:  16  04:22:40  -5.37  -3.96  -641.279568    3      1      
iter:  17  04:25:45  -5.65  -4.01  -641.279591    2      1      
iter:  18  04:28:50  -5.82  -4.05  -641.280621    3      1      
iter:  19  04:31:56  -6.16  -4.24  -641.280067    2      1      
iter:  20  04:35:01  -6.17  -4.45  -641.280430    2      1      
iter:  21  04:37:57  -6.42  -4.55  -641.280224    2      1      
iter:  22  04:40:50  -6.62  -4.67  -641.280391    2      1      
iter:  23  04:43:42  -6.86  -4.63  -641.280274    2      1      
iter:  24  04:46:34  -6.90  -4.92  -641.280110    2      1      
iter:  25  04:49:26  -7.29  -4.79  -641.280293    2      1      
iter:  26  04:52:18  -7.33  -4.99  -641.280195    2      1      
iter:  27  04:55:10  -7.39  -5.06  -641.280247    2      1      
iter:  28  04:58:02  -7.67  -5.23  -641.280226    2      1      

Converged after 28 iterations.

Dipole moment: (-59.224647, -41.589692, -0.069245) |e|*Ang

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

Kinetic:       +233.397790
Potential:     -440.467130
External:        +0.000000
XC:            -446.894164
Entropy (-ST):   -1.264518
Local:          +13.315538
--------------------------
Free energy:   -641.912485
Extrapolated:  -641.280226

Fermi level: -4.92403

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.80923    0.05352
  0   322     -4.79642    0.04849
  0   323     -4.74319    0.03130
  0   324     -4.66570    0.01560

  1   321     -5.03002    0.33008
  1   322     -5.01943    0.32085
  1   323     -4.98147    0.28435
  1   324     -4.95507    0.25644



Forces in eV/Ang:
  0 O    -0.00000    0.00156    0.76483
  1 Mo   -0.00000    0.00828   -3.08440
  2 Mo   -0.00000    0.00070    2.37169
  3 O     2.48012    0.00266   -0.42435
  4 O    -2.48012    0.00266   -0.42435
  5 O     0.00000   -0.00820    2.35944
  6 O    -0.00000    0.00164   -3.05498
  7 Mo    0.00000   -0.20759   -0.12498
  8 Mo   -0.00000    0.03741   -0.28473
  9 O     2.62147    0.00484   -0.21737
 10 O    -2.62147    0.00484   -0.21737
 11 O     0.00000   -0.02487    2.07427
 12 O    -0.00000    0.01771   -0.08019
 13 Mo   -0.00000    0.11827    0.23469
 14 Mo   -0.00000    0.02708    0.04107
 15 O     0.01446    0.01532   -0.03179
 16 O    -0.01446    0.01532   -0.03179
 17 O     0.00000   -0.23293   -1.58177
 18 O     0.00000   -0.03047   -0.00059
 19 Mo    0.00000   -0.12782   -0.00248
 20 Mo   -0.00000    0.01406    2.75395
 21 O     0.14452   -0.41535   -0.30491
 22 O    -0.14452   -0.41535   -0.30491
 23 O     0.00000   -0.04417    0.23523
 24 O     0.00000   -0.00237    0.77389
 25 Mo    0.00000   -0.01747   -3.09750
 26 Mo   -0.00000    0.00294    2.34828
 27 O     2.48183   -0.00211   -0.42643
 28 O    -2.48183   -0.00211   -0.42643
 29 O    -0.00000    0.01570    2.34499
 30 O     0.00000   -0.02495   -2.99895
 31 Mo   -0.00000    0.23830   -0.06664
 32 Mo    0.00000   -0.03526   -0.33372
 33 O     2.62609   -0.01105   -0.24260
 34 O    -2.62609   -0.01105   -0.24260
 35 O    -0.00000    0.06464    2.25573
 36 O     0.00000   -0.02313   -0.03082
 37 Mo    0.00000   -0.00645    0.04575
 38 Mo    0.00000   -0.01094   -0.05674
 39 O    -0.01414   -0.00795   -0.01349
 40 O     0.01414   -0.00795   -0.01349
 41 O    -0.00000    0.03611    0.57885
 42 O    -0.00000    0.00223    0.03999
 43 Mo   -0.00000    0.15163   -0.23901
 44 Mo   -0.00000    0.70139   -2.42701
 45 O     0.06245    0.55976    0.28307
 46 O    -0.06245    0.55976    0.28307
 47 O     0.00000   -0.40421    0.45767
 48 O     0.00000   -0.00142    0.76976
 49 Mo   -0.00000    0.01308   -3.08299
 50 Mo    0.00000   -0.00344    2.34222
 51 O     2.46633   -0.00094   -0.42829
 52 O    -2.46633   -0.00094   -0.42829
 53 O     0.00000   -0.01245    2.35389
 54 O    -0.00000    0.02248   -2.99610
 55 Mo    0.00000   -0.02004    0.14181
 56 Mo   -0.00000    0.00303   -0.35827
 57 O     2.61324    0.00872   -0.24720
 58 O    -2.61324    0.00872   -0.24720
 59 O     0.00000   -0.07969    2.38803
 60 O     0.00000   -0.01185   -0.07185
 61 Mo    0.00000   -0.14179    0.26211
 62 Mo    0.00000   -0.01514    0.00860
 63 O    -0.05360    0.00871    0.00294
 64 O     0.05360    0.00871    0.00294
 65 O    -0.00000    0.01510   -0.04884
 66 O     0.00000   -0.02617   -0.00787
 67 Mo   -0.00000    0.25083   -0.69740
 68 Mo   -0.00000    0.12930   -0.22315
 69 O     0.11091   -0.11722    0.27569
 70 O    -0.11091   -0.11722    0.27569
 71 O    -0.00000    0.22587    0.34331
 72 O     0.00000   -0.61670   -0.27049
 73 N    -0.00000    4.86279   -3.53472
 74 O    -0.00000    0.19959   -0.73995
 75 N     0.00000   -5.11783    5.32583

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.410845   24.275792    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.864631   26.254079    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.811040   24.847943    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.815814   25.518147    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:04:53  -2.05   +inf  -641.344442    3      1      
iter:   2  05:08:01  -2.49  -2.58  -643.544229    4      1      
iter:   3  05:11:04  -2.90  -1.90  -641.259356    4      1      
iter:   4  05:14:11  -3.33  -2.70  -641.211650    3      1      
iter:   5  05:17:17  -3.54  -3.09  -641.191941    3      1      
iter:   6  05:20:22  -3.63  -3.11  -641.189683    3      1      
iter:   7  05:23:27  -4.12  -3.61  -641.190640    3      1      
iter:   8  05:26:32  -4.54  -3.80  -641.188703    3      1      
iter:   9  05:29:36  -4.57  -3.59  -641.191609    3      1      
iter:  10  05:32:40  -4.67  -3.65  -641.192337    3      1      
iter:  11  05:35:43  -5.22  -3.65  -641.189976    3      1      
iter:  12  05:38:48  -5.65  -4.12  -641.189945    2      1      
iter:  13  05:41:54  -5.53  -4.24  -641.190667    2      1      
iter:  14  05:44:59  -5.75  -4.15  -641.189368    2      1      
iter:  15  05:48:04  -6.08  -4.11  -641.189777    2      1      
iter:  16  05:51:08  -6.25  -4.43  -641.190296    2      1      
iter:  17  05:54:10  -6.49  -4.35  -641.189976    2      1      
iter:  18  05:57:14  -6.87  -4.76  -641.189927    2      1      
iter:  19  06:00:17  -7.07  -4.91  -641.190156    2      1      
iter:  20  06:03:19  -7.22  -4.67  -641.189969    2      1      
iter:  21  06:06:22  -7.37  -5.08  -641.189965    2      1      
iter:  22  06:09:25  -7.75  -5.21  -641.190029    2      1      

Converged after 22 iterations.

Dipole moment: (-59.224701, -41.585249, -0.088101) |e|*Ang

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

Kinetic:       +232.884852
Potential:     -439.989388
External:        +0.000000
XC:            -446.772132
Entropy (-ST):   -1.264612
Local:          +13.318945
--------------------------
Free energy:   -641.822335
Extrapolated:  -641.190029

Fermi level: -4.94224

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.82762    0.05359
  0   322     -4.81442    0.04841
  0   323     -4.76136    0.03128
  0   324     -4.68387    0.01560

  1   321     -5.04836    0.33019
  1   322     -5.03780    0.32099
  1   323     -4.99970    0.28436
  1   324     -4.97306    0.25620



Forces in eV/Ang:
  0 O    -0.00000    0.00167    0.76595
  1 Mo   -0.00000    0.00801   -3.08530
  2 Mo   -0.00000    0.00068    2.37108
  3 O     2.47950    0.00265   -0.42462
  4 O    -2.47950    0.00265   -0.42462
  5 O     0.00000   -0.00799    2.35936
  6 O    -0.00000    0.00170   -3.05524
  7 Mo    0.00000   -0.20769   -0.12501
  8 Mo   -0.00000    0.03761   -0.28624
  9 O     2.62148    0.00482   -0.21735
 10 O    -2.62148    0.00482   -0.21735
 11 O     0.00000   -0.02505    2.07397
 12 O    -0.00000    0.01752   -0.07877
 13 Mo   -0.00000    0.11327    0.23045
 14 Mo   -0.00000    0.02723    0.04134
 15 O     0.01432    0.01538   -0.03158
 16 O    -0.01432    0.01538   -0.03158
 17 O     0.00000   -0.21407   -1.56862
 18 O     0.00000   -0.02966   -0.00039
 19 Mo    0.00000   -0.12492    0.00314
 20 Mo   -0.00000    0.02033    2.90017
 21 O     0.12986   -0.40030   -0.29123
 22 O    -0.12986   -0.40030   -0.29123
 23 O     0.00000   -0.04775    0.22746
 24 O     0.00000   -0.00241    0.77518
 25 Mo    0.00000   -0.01784   -3.09861
 26 Mo   -0.00000    0.00294    2.34773
 27 O     2.48121   -0.00211   -0.42669
 28 O    -2.48121   -0.00211   -0.42669
 29 O    -0.00000    0.01563    2.34462
 30 O     0.00000   -0.02493   -2.99932
 31 Mo   -0.00000    0.23840   -0.06683
 32 Mo    0.00000   -0.03549   -0.33432
 33 O     2.62587   -0.01097   -0.24269
 34 O    -2.62587   -0.01097   -0.24269
 35 O    -0.00000    0.06455    2.25594
 36 O     0.00000   -0.02185   -0.03017
 37 Mo    0.00000   -0.01352    0.04606
 38 Mo    0.00000   -0.01120   -0.05478
 39 O    -0.01414   -0.00779   -0.01369
 40 O     0.01414   -0.00779   -0.01369
 41 O    -0.00000    0.03307    0.58723
 42 O    -0.00000    0.00396    0.03737
 43 Mo   -0.00000    0.15098   -0.23882
 44 Mo   -0.00000    0.72762   -2.45382
 45 O     0.07530    0.56550    0.27166
 46 O    -0.07530    0.56550    0.27166
 47 O     0.00000   -0.40189    0.45186
 48 O     0.00000   -0.00151    0.77071
 49 Mo   -0.00000    0.01364   -3.08403
 50 Mo    0.00000   -0.00342    2.34156
 51 O     2.46572   -0.00093   -0.42855
 52 O    -2.46572   -0.00093   -0.42855
 53 O     0.00000   -0.01250    2.35394
 54 O    -0.00000    0.02252   -2.99628
 55 Mo    0.00000   -0.01999    0.14169
 56 Mo   -0.00000    0.00301   -0.36047
 57 O     2.61309    0.00883   -0.24720
 58 O    -2.61309    0.00883   -0.24720
 59 O     0.00000   -0.07965    2.38799
 60 O     0.00000   -0.01109   -0.06935
 61 Mo    0.00000   -0.14203    0.26422
 62 Mo    0.00000   -0.01472    0.00833
 63 O    -0.05362    0.00869    0.00248
 64 O     0.05362    0.00869    0.00248
 65 O    -0.00000    0.02218   -0.04861
 66 O     0.00000   -0.02484   -0.00783
 67 Mo   -0.00000    0.25209   -0.69222
 68 Mo   -0.00000    0.11577   -0.22098
 69 O     0.11667   -0.11407    0.26006
 70 O    -0.11667   -0.11407    0.26006
 71 O    -0.00000    0.22315    0.33846
 72 O     0.00000   -0.67488   -0.46328
 73 N    -0.00000    5.12193   -3.68524
 74 O    -0.00000    0.22857   -0.83272
 75 N     0.00000   -5.46805    5.62236

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.430472   24.279519    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.866915   26.219040    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.845328   24.852941    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.831788   25.493324    ( 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  06:17:58  -2.01   +inf  -641.190644    3      1      
iter:   2  06:21:07  -2.59  -2.69  -642.207594    3      1      
iter:   3  06:24:13  -2.99  -2.06  -641.165695    4      1      
iter:   4  06:27:16  -3.36  -2.71  -641.108295    3      1      
iter:   5  06:30:22  -3.46  -3.15  -641.092215    3      1      
iter:   6  06:33:28  -3.65  -3.09  -641.090525    2      1      
iter:   7  06:36:31  -4.13  -3.68  -641.090633    3      1      
iter:   8  06:39:35  -4.47  -3.79  -641.089107    3      1      
iter:   9  06:42:40  -4.40  -3.64  -641.092550    3      1      
iter:  10  06:45:45  -5.01  -3.65  -641.090663    2      1      
iter:  11  06:48:49  -5.43  -4.06  -641.089919    2      1      
iter:  12  06:51:53  -5.35  -3.96  -641.090975    3      1      
iter:  13  06:54:58  -5.51  -4.11  -641.090676    2      1      
iter:  14  06:58:03  -5.84  -4.39  -641.089892    2      1      
iter:  15  07:01:08  -6.25  -4.19  -641.090776    2      1      
iter:  16  07:04:13  -6.49  -4.31  -641.090586    2      1      
iter:  17  07:07:17  -6.75  -4.61  -641.090259    2      1      
iter:  18  07:10:22  -6.85  -4.59  -641.090460    2      1      
iter:  19  07:13:29  -6.93  -4.89  -641.090547    2      1      
iter:  20  07:16:34  -7.34  -4.79  -641.090386    2      1      
iter:  21  07:19:37  -7.62  -5.00  -641.090403    2      1      

Converged after 21 iterations.

Dipole moment: (-59.224823, -41.583362, -0.108969) |e|*Ang

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

Kinetic:       +232.461184
Potential:     -439.563430
External:        +0.000000
XC:            -446.669580
Entropy (-ST):   -1.265059
Local:          +13.313953
--------------------------
Free energy:   -641.722932
Extrapolated:  -641.090403

Fermi level: -4.96216

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.84760    0.05362
  0   322     -4.83458    0.04850
  0   323     -4.78139    0.03131
  0   324     -4.70398    0.01563

  1   321     -5.06849    0.33036
  1   322     -5.05788    0.32113
  1   323     -5.01945    0.28419
  1   324     -4.99308    0.25631



Forces in eV/Ang:
  0 O    -0.00000    0.00177    0.76642
  1 Mo   -0.00000    0.00770   -3.08615
  2 Mo   -0.00000    0.00065    2.37120
  3 O     2.47971    0.00262   -0.42461
  4 O    -2.47971    0.00262   -0.42461
  5 O     0.00000   -0.00778    2.35973
  6 O    -0.00000    0.00177   -3.05546
  7 Mo    0.00000   -0.20768   -0.12447
  8 Mo   -0.00000    0.03785   -0.28668
  9 O     2.62186    0.00479   -0.21690
 10 O    -2.62186    0.00479   -0.21690
 11 O     0.00000   -0.02526    2.07375
 12 O    -0.00000    0.01726   -0.07698
 13 Mo   -0.00000    0.10860    0.22645
 14 Mo   -0.00000    0.02732    0.04220
 15 O     0.01410    0.01537   -0.03098
 16 O    -0.01410    0.01537   -0.03098
 17 O     0.00000   -0.19561   -1.55902
 18 O     0.00000   -0.02888   -0.00004
 19 Mo    0.00000   -0.12248    0.01043
 20 Mo   -0.00000    0.03115    3.02912
 21 O     0.11405   -0.38552   -0.27545
 22 O    -0.11405   -0.38552   -0.27545
 23 O     0.00000   -0.05155    0.22044
 24 O     0.00000   -0.00245    0.77579
 25 Mo    0.00000   -0.01821   -3.09962
 26 Mo   -0.00000    0.00295    2.34785
 27 O     2.48141   -0.00211   -0.42668
 28 O    -2.48141   -0.00211   -0.42668
 29 O    -0.00000    0.01557    2.34471
 30 O     0.00000   -0.02497   -2.99967
 31 Mo   -0.00000    0.23842   -0.06647
 32 Mo    0.00000   -0.03580   -0.33395
 33 O     2.62598   -0.01084   -0.24237
 34 O    -2.62598   -0.01084   -0.24237
 35 O    -0.00000    0.06448    2.25628
 36 O     0.00000   -0.02040   -0.02946
 37 Mo    0.00000   -0.02075    0.04708
 38 Mo    0.00000   -0.01138   -0.05207
 39 O    -0.01429   -0.00763   -0.01361
 40 O     0.01429   -0.00763   -0.01361
 41 O    -0.00000    0.02957    0.59733
 42 O    -0.00000    0.00576    0.03430
 43 Mo   -0.00000    0.15113   -0.23698
 44 Mo   -0.00000    0.75955   -2.47188
 45 O     0.08971    0.57302    0.25929
 46 O    -0.08971    0.57302    0.25929
 47 O     0.00000   -0.39867    0.44604
 48 O     0.00000   -0.00158    0.77097
 49 Mo   -0.00000    0.01424   -3.08498
 50 Mo    0.00000   -0.00340    2.34156
 51 O     2.46594   -0.00091   -0.42852
 52 O    -2.46594   -0.00091   -0.42852
 53 O     0.00000   -0.01259    2.35445
 54 O    -0.00000    0.02262   -2.99649
 55 Mo    0.00000   -0.01999    0.14204
 56 Mo   -0.00000    0.00308   -0.36173
 57 O     2.61327    0.00892   -0.24680
 58 O    -2.61327    0.00892   -0.24680
 59 O     0.00000   -0.07961    2.38808
 60 O     0.00000   -0.01063   -0.06670
 61 Mo    0.00000   -0.14167    0.26637
 62 Mo    0.00000   -0.01431    0.00884
 63 O    -0.05378    0.00870    0.00227
 64 O     0.05378    0.00870    0.00227
 65 O    -0.00000    0.02940   -0.04753
 66 O     0.00000   -0.02337   -0.00801
 67 Mo   -0.00000    0.25300   -0.68285
 68 Mo   -0.00000    0.09952   -0.21554
 69 O     0.12092   -0.11273    0.24627
 70 O    -0.12092   -0.11273    0.24627
 71 O    -0.00000    0.21956    0.33353
 72 O     0.00000   -0.82078   -0.63605
 73 N    -0.00000    5.39502   -3.67820
 74 O    -0.00000    0.30215   -0.88023
 75 N     0.00000   -5.75709    5.74985

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.450249   24.282493    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.869409   26.182366    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.881391   24.859555    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.846640   25.464983    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:31:26  -1.95   +inf  -641.187794    3      1      
iter:   2  07:34:36  -2.33  -2.50  -644.435099    4      1      
iter:   3  07:37:44  -2.73  -1.82  -641.076224    4      1      
iter:   4  07:40:48  -3.12  -2.58  -640.993867    3      1      
iter:   5  07:43:54  -3.42  -3.05  -640.972152    3      1      
iter:   6  07:46:59  -3.50  -3.11  -640.969321    2      1      
iter:   7  07:50:05  -3.98  -3.53  -640.970472    3      1      
iter:   8  07:53:09  -4.37  -3.70  -640.968283    3      1      
iter:   9  07:56:13  -4.45  -3.59  -640.971107    3      1      
iter:  10  07:59:18  -4.48  -3.58  -640.972015    3      1      
iter:  11  08:02:22  -4.92  -3.58  -640.968550    3      1      
iter:  12  08:05:26  -5.38  -3.90  -640.969296    2      1      
iter:  13  08:08:31  -5.44  -4.11  -640.970549    3      1      
iter:  14  08:11:38  -5.51  -3.90  -640.968169    2      1      
iter:  15  08:14:43  -5.73  -3.91  -640.969037    2      1      
iter:  16  08:17:48  -6.08  -4.45  -640.969454    2      1      
iter:  17  08:20:53  -6.27  -4.36  -640.969048    2      1      
iter:  18  08:23:55  -6.66  -4.60  -640.969068    2      1      
iter:  19  08:27:00  -6.87  -4.79  -640.969266    2      1      
iter:  20  08:29:57  -7.00  -4.75  -640.969068    2      1      
iter:  21  08:32:49  -7.27  -4.91  -640.969153    2      1      
iter:  22  08:35:43  -7.61  -5.12  -640.969212    2      1      

Converged after 22 iterations.

Dipole moment: (-59.224991, -41.583937, -0.129652) |e|*Ang

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

Kinetic:       +232.040040
Potential:     -439.137423
External:        +0.000000
XC:            -446.558267
Entropy (-ST):   -1.265241
Local:          +13.319059
--------------------------
Free energy:   -641.601833
Extrapolated:  -640.969212

Fermi level: -4.98219

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.86768    0.05364
  0   322     -4.85432    0.04839
  0   323     -4.80130    0.03128
  0   324     -4.72381    0.01560

  1   321     -5.08856    0.33040
  1   322     -5.07802    0.32124
  1   323     -5.03940    0.28412
  1   324     -5.01286    0.25604



Forces in eV/Ang:
  0 O    -0.00000    0.00191    0.76763
  1 Mo   -0.00000    0.00738   -3.08666
  2 Mo   -0.00000    0.00063    2.37078
  3 O     2.47914    0.00263   -0.42467
  4 O    -2.47914    0.00263   -0.42467
  5 O     0.00000   -0.00756    2.35943
  6 O    -0.00000    0.00182   -3.05583
  7 Mo    0.00000   -0.20781   -0.12480
  8 Mo   -0.00000    0.03800   -0.28789
  9 O     2.62164    0.00474   -0.21719
 10 O    -2.62164    0.00474   -0.21719
 11 O     0.00000   -0.02547    2.07309
 12 O    -0.00000    0.01690   -0.07599
 13 Mo   -0.00000    0.10477    0.22217
 14 Mo   -0.00000    0.02754    0.04209
 15 O     0.01399    0.01551   -0.03100
 16 O    -0.01399    0.01551   -0.03100
 17 O     0.00000   -0.17913   -1.55133
 18 O     0.00000   -0.02798   -0.00018
 19 Mo    0.00000   -0.12012    0.01690
 20 Mo   -0.00000    0.04969    3.13519
 21 O     0.09923   -0.37113   -0.25998
 22 O    -0.09923   -0.37113   -0.25998
 23 O     0.00000   -0.05538    0.21455
 24 O     0.00000   -0.00251    0.77716
 25 Mo    0.00000   -0.01857   -3.10036
 26 Mo   -0.00000    0.00295    2.34753
 27 O     2.48083   -0.00212   -0.42674
 28 O    -2.48083   -0.00212   -0.42674
 29 O    -0.00000    0.01548    2.34407
 30 O     0.00000   -0.02491   -3.00012
 31 Mo   -0.00000    0.23856   -0.06694
 32 Mo    0.00000   -0.03612   -0.33441
 33 O     2.62548   -0.01077   -0.24274
 34 O    -2.62548   -0.01077   -0.24274
 35 O    -0.00000    0.06444    2.25627
 36 O     0.00000   -0.01911   -0.02899
 37 Mo    0.00000   -0.02751    0.04748
 38 Mo    0.00000   -0.01163   -0.05053
 39 O    -0.01427   -0.00748   -0.01411
 40 O     0.01427   -0.00748   -0.01411
 41 O    -0.00000    0.02288    0.60655
 42 O    -0.00000    0.00764    0.03126
 43 Mo   -0.00000    0.15225   -0.23614
 44 Mo   -0.00000    0.79838   -2.48780
 45 O     0.10635    0.57920    0.24591
 46 O    -0.10635    0.57920    0.24591
 47 O     0.00000   -0.39522    0.43967
 48 O     0.00000   -0.00165    0.77197
 49 Mo   -0.00000    0.01484   -3.08562
 50 Mo    0.00000   -0.00338    2.34118
 51 O     2.46541   -0.00089   -0.42857
 52 O    -2.46541   -0.00089   -0.42857
 53 O     0.00000   -0.01264    2.35432
 54 O    -0.00000    0.02266   -2.99678
 55 Mo    0.00000   -0.01995    0.14167
 56 Mo   -0.00000    0.00321   -0.36379
 57 O     2.61292    0.00906   -0.24709
 58 O    -2.61292    0.00906   -0.24709
 59 O     0.00000   -0.07962    2.38778
 60 O     0.00000   -0.01041   -0.06488
 61 Mo    0.00000   -0.14122    0.26800
 62 Mo    0.00000   -0.01395    0.00785
 63 O    -0.05373    0.00861    0.00162
 64 O     0.05373    0.00861    0.00162
 65 O    -0.00000    0.03705   -0.04792
 66 O     0.00000   -0.02196   -0.00805
 67 Mo   -0.00000    0.25299   -0.67307
 68 Mo   -0.00000    0.08079   -0.20752
 69 O     0.12652   -0.11169    0.23184
 70 O    -0.12652   -0.11169    0.23184
 71 O    -0.00000    0.21622    0.32869
 72 O     0.00000   -1.02706   -0.86014
 73 N    -0.00000    5.68376   -3.71356
 74 O    -0.00000    0.36259   -0.97568
 75 N     0.00000   -5.94419    5.98638

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.471641   24.286948    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.869777   26.147082    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.915595   24.866755    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.859581   25.438981    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:42:34  -1.99   +inf  -641.036050    4      1      
iter:   2  08:45:43  -2.41  -2.54  -643.301903    4      1      
iter:   3  08:48:51  -2.80  -1.90  -640.974486    4      1      
iter:   4  08:51:57  -3.18  -2.56  -640.868402    3      1      
iter:   5  08:55:01  -3.42  -3.09  -640.848165    3      1      
iter:   6  08:58:07  -3.48  -3.06  -640.844312    3      1      
iter:   7  09:01:14  -3.96  -3.52  -640.844906    3      1      
iter:   8  09:04:20  -4.36  -3.70  -640.842951    3      1      
iter:   9  09:07:25  -4.39  -3.54  -640.845575    3      1      
iter:  10  09:10:31  -4.47  -3.60  -640.846382    2      1      
iter:  11  09:13:38  -5.00  -3.62  -640.843602    3      1      
iter:  12  09:16:42  -5.33  -3.95  -640.844020    2      1      
iter:  13  09:19:47  -5.33  -4.10  -640.844922    2      1      
iter:  14  09:22:53  -5.49  -4.03  -640.843186    2      1      
iter:  15  09:25:59  -5.83  -4.00  -640.843710    2      1      
iter:  16  09:29:05  -6.15  -4.31  -640.844263    2      1      
iter:  17  09:32:12  -6.28  -4.32  -640.843873    2      1      
iter:  18  09:35:15  -6.52  -4.67  -640.843890    2      1      
iter:  19  09:38:17  -6.79  -4.85  -640.844076    2      1      
iter:  20  09:41:21  -7.00  -4.71  -640.843826    2      1      
iter:  21  09:44:24  -7.22  -4.79  -640.843906    2      1      
iter:  22  09:47:21  -7.47  -5.09  -640.844011    2      1      

Converged after 22 iterations.

Dipole moment: (-59.225151, -41.586171, -0.150656) |e|*Ang

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

Kinetic:       +231.309796
Potential:     -438.467779
External:        +0.000000
XC:            -446.378139
Entropy (-ST):   -1.265605
Local:          +13.324913
--------------------------
Free energy:   -641.476813
Extrapolated:  -640.844011

Fermi level: -5.00241

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.88792    0.05365
  0   322     -4.87454    0.04840
  0   323     -4.82160    0.03130
  0   324     -4.74401    0.01559

  1   321     -5.10892    0.33052
  1   322     -5.09836    0.32134
  1   323     -5.05959    0.28408
  1   324     -5.03301    0.25596



Forces in eV/Ang:
  0 O    -0.00000    0.00202    0.76841
  1 Mo   -0.00000    0.00703   -3.08738
  2 Mo   -0.00000    0.00061    2.37048
  3 O     2.47893    0.00261   -0.42474
  4 O    -2.47893    0.00261   -0.42474
  5 O     0.00000   -0.00734    2.35968
  6 O    -0.00000    0.00189   -3.05600
  7 Mo    0.00000   -0.20791   -0.12456
  8 Mo   -0.00000    0.03819   -0.28887
  9 O     2.62174    0.00471   -0.21706
 10 O    -2.62174    0.00471   -0.21706
 11 O     0.00000   -0.02570    2.07263
 12 O    -0.00000    0.01656   -0.07404
 13 Mo   -0.00000    0.10011    0.21698
 14 Mo   -0.00000    0.02770    0.04208
 15 O     0.01375    0.01563   -0.03068
 16 O    -0.01375    0.01563   -0.03068
 17 O     0.00000   -0.16291   -1.53464
 18 O     0.00000   -0.02704   -0.00014
 19 Mo    0.00000   -0.11732    0.02422
 20 Mo   -0.00000    0.07777    3.28276
 21 O     0.08362   -0.35476   -0.24333
 22 O    -0.08362   -0.35476   -0.24333
 23 O     0.00000   -0.05922    0.20801
 24 O     0.00000   -0.00255    0.77806
 25 Mo    0.00000   -0.01888   -3.10126
 26 Mo   -0.00000    0.00295    2.34727
 27 O     2.48062   -0.00213   -0.42681
 28 O    -2.48062   -0.00213   -0.42681
 29 O    -0.00000    0.01540    2.34390
 30 O     0.00000   -0.02490   -3.00037
 31 Mo   -0.00000    0.23866   -0.06690
 32 Mo    0.00000   -0.03651   -0.33457
 33 O     2.62531   -0.01070   -0.24271
 34 O    -2.62531   -0.01070   -0.24271
 35 O    -0.00000    0.06438    2.25644
 36 O     0.00000   -0.01790   -0.02786
 37 Mo    0.00000   -0.03354    0.04716
 38 Mo    0.00000   -0.01197   -0.04852
 39 O    -0.01437   -0.00738   -0.01437
 40 O     0.01437   -0.00738   -0.01437
 41 O    -0.00000    0.01647    0.61651
 42 O    -0.00000    0.00942    0.02780
 43 Mo   -0.00000    0.15325   -0.23396
 44 Mo   -0.00000    0.83423   -2.49423
 45 O     0.12280    0.58432    0.23090
 46 O    -0.12280    0.58432    0.23090
 47 O     0.00000   -0.39093    0.43209
 48 O     0.00000   -0.00173    0.77252
 49 Mo   -0.00000    0.01543   -3.08645
 50 Mo    0.00000   -0.00335    2.34083
 51 O     2.46523   -0.00086   -0.42864
 52 O    -2.46523   -0.00086   -0.42864
 53 O     0.00000   -0.01270    2.35459
 54 O    -0.00000    0.02275   -2.99689
 55 Mo    0.00000   -0.01993    0.14174
 56 Mo   -0.00000    0.00341   -0.36549
 57 O     2.61284    0.00917   -0.24698
 58 O    -2.61284    0.00917   -0.24698
 59 O     0.00000   -0.07959    2.38766
 60 O     0.00000   -0.01019   -0.06238
 61 Mo    0.00000   -0.14024    0.26907
 62 Mo    0.00000   -0.01340    0.00739
 63 O    -0.05382    0.00854    0.00106
 64 O     0.05382    0.00854    0.00106
 65 O    -0.00000    0.04487   -0.04741
 66 O     0.00000   -0.02021   -0.00851
 67 Mo   -0.00000    0.25233   -0.65996
 68 Mo   -0.00000    0.05970   -0.19680
 69 O     0.13134   -0.11142    0.21794
 70 O    -0.13134   -0.11142    0.21794
 71 O    -0.00000    0.21229    0.32322
 72 O     0.00000   -1.17444   -1.14434
 73 N    -0.00000    5.92410   -3.67188
 74 O    -0.00000    0.29291   -0.91317
 75 N     0.00000   -6.00885    6.11874

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     N                
                   N               
          O         Mo             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     O O            
       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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.496978   24.292182    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.866345   26.110376    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.946799   24.879413    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.869349   25.413827    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:54:15  -1.98   +inf  -640.895752    4      1      
iter:   2  09:57:26  -2.39  -2.53  -643.285265    4      1      
iter:   3  10:00:37  -2.78  -1.89  -640.828374    4      1      
iter:   4  10:03:47  -3.15  -2.56  -640.723003    3      1      
iter:   5  10:06:58  -3.42  -3.12  -640.704824    3      1      
iter:   6  10:10:08  -3.48  -3.10  -640.701399    3      1      
iter:   7  10:13:18  -3.96  -3.51  -640.701910    3      1      
iter:   8  10:16:29  -4.32  -3.67  -640.700054    3      1      
iter:   9  10:19:40  -4.37  -3.55  -640.702517    3      1      
iter:  10  10:22:49  -4.45  -3.59  -640.703416    2      1      
iter:  11  10:25:57  -4.97  -3.61  -640.700407    3      1      
iter:  12  10:29:03  -5.31  -3.88  -640.701077    2      1      
iter:  13  10:32:07  -5.33  -4.08  -640.702030    2      1      
iter:  14  10:35:14  -5.46  -3.99  -640.700134    2      1      
iter:  15  10:38:19  -5.79  -3.98  -640.700717    2      1      
iter:  16  10:41:23  -6.16  -4.30  -640.701261    2      1      
iter:  17  10:44:28  -6.24  -4.32  -640.700865    2      1      
iter:  18  10:47:33  -6.42  -4.68  -640.700923    2      1      
iter:  19  10:50:39  -6.77  -4.85  -640.701071    2      1      
iter:  20  10:53:47  -7.03  -4.72  -640.700775    2      1      
iter:  21  10:56:53  -7.28  -4.68  -640.700909    2      1      
iter:  22  10:59:57  -7.44  -5.06  -640.701027    2      1      

Converged after 22 iterations.

Dipole moment: (-59.225331, -41.590057, -0.173424) |e|*Ang

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

Kinetic:       +230.675108
Potential:     -437.851552
External:        +0.000000
XC:            -446.224465
Entropy (-ST):   -1.265905
Local:          +13.332834
--------------------------
Free energy:   -641.333980
Extrapolated:  -640.701027

Fermi level: -5.02429

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.90979    0.05364
  0   322     -4.89639    0.04838
  0   323     -4.84362    0.03134
  0   324     -4.76587    0.01559

  1   321     -5.13103    0.33072
  1   322     -5.12043    0.32151
  1   323     -5.08156    0.28417
  1   324     -5.05479    0.25586



Forces in eV/Ang:
  0 O    -0.00000    0.00215    0.76940
  1 Mo   -0.00000    0.00663   -3.08823
  2 Mo   -0.00000    0.00059    2.37053
  3 O     2.47867    0.00260   -0.42473
  4 O    -2.47867    0.00260   -0.42473
  5 O     0.00000   -0.00712    2.35989
  6 O    -0.00000    0.00195   -3.05641
  7 Mo    0.00000   -0.20803   -0.12436
  8 Mo   -0.00000    0.03853   -0.29029
  9 O     2.62182    0.00470   -0.21693
 10 O    -2.62182    0.00470   -0.21693
 11 O     0.00000   -0.02596    2.07225
 12 O    -0.00000    0.01639   -0.07135
 13 Mo   -0.00000    0.09417    0.21043
 14 Mo   -0.00000    0.02797    0.04214
 15 O     0.01355    0.01581   -0.03010
 16 O    -0.01355    0.01581   -0.03010
 17 O     0.00000   -0.14575   -1.51027
 18 O     0.00000   -0.02595    0.00005
 19 Mo    0.00000   -0.11385    0.03115
 20 Mo   -0.00000    0.11829    3.44625
 21 O     0.06580   -0.33542   -0.22468
 22 O    -0.06580   -0.33542   -0.22468
 23 O     0.00000   -0.06327    0.20133
 24 O     0.00000   -0.00261    0.77916
 25 Mo    0.00000   -0.01919   -3.10231
 26 Mo   -0.00000    0.00296    2.34737
 27 O     2.48034   -0.00214   -0.42680
 28 O    -2.48034   -0.00214   -0.42680
 29 O    -0.00000    0.01529    2.34361
 30 O     0.00000   -0.02486   -3.00083
 31 Mo   -0.00000    0.23879   -0.06696
 32 Mo    0.00000   -0.03699   -0.33493
 33 O     2.62515   -0.01063   -0.24269
 34 O    -2.62515   -0.01063   -0.24269
 35 O    -0.00000    0.06433    2.25679
 36 O     0.00000   -0.01667   -0.02616
 37 Mo    0.00000   -0.03946    0.04667
 38 Mo    0.00000   -0.01236   -0.04653
 39 O    -0.01441   -0.00729   -0.01448
 40 O     0.01441   -0.00729   -0.01448
 41 O    -0.00000    0.01014    0.62990
 42 O    -0.00000    0.01137    0.02438
 43 Mo   -0.00000    0.15444   -0.23203
 44 Mo   -0.00000    0.86763   -2.50325
 45 O     0.13987    0.58989    0.21233
 46 O    -0.13987    0.58989    0.21233
 47 O     0.00000   -0.38627    0.42330
 48 O     0.00000   -0.00181    0.77324
 49 Mo   -0.00000    0.01609   -3.08737
 50 Mo    0.00000   -0.00333    2.34083
 51 O     2.46499   -0.00084   -0.42861
 52 O    -2.46499   -0.00084   -0.42861
 53 O     0.00000   -0.01279    2.35476
 54 O    -0.00000    0.02283   -2.99721
 55 Mo    0.00000   -0.01994    0.14176
 56 Mo   -0.00000    0.00363   -0.36742
 57 O     2.61272    0.00927   -0.24689
 58 O    -2.61272    0.00927   -0.24689
 59 O     0.00000   -0.07953    2.38760
 60 O     0.00000   -0.01007   -0.05930
 61 Mo    0.00000   -0.13795    0.26863
 62 Mo    0.00000   -0.01284    0.00680
 63 O    -0.05384    0.00840    0.00074
 64 O     0.05384    0.00840    0.00074
 65 O    -0.00000    0.05336   -0.04528
 66 O     0.00000   -0.01828   -0.00863
 67 Mo   -0.00000    0.25166   -0.64579
 68 Mo   -0.00000    0.03448   -0.18384
 69 O     0.13504   -0.11412    0.20730
 70 O    -0.13504   -0.11412    0.20730
 71 O    -0.00000    0.20803    0.31677
 72 O     0.00000   -1.38954   -1.41907
 73 N    -0.00000    6.19655   -3.71042
 74 O    -0.00000    0.23582   -0.91317
 75 N     0.00000   -6.15991    6.16116

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     NO               
                   N               
          O         Mo             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     O O            
       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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.525493   24.298811    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.856605   26.071580    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.972214   24.899150    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.871316   25.389011    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:10:41  -1.96   +inf  -640.727906    4      1      
iter:   2  11:13:52  -2.38  -2.55  -642.891425    4      1      
iter:   3  11:17:01  -2.76  -1.91  -640.670059    4      1      
iter:   4  11:20:06  -3.13  -2.57  -640.567595    3      1      
iter:   5  11:23:10  -3.39  -3.14  -640.551080    3      1      
iter:   6  11:26:18  -3.47  -3.12  -640.548228    3      1      
iter:   7  11:29:24  -3.94  -3.52  -640.548457    3      1      
iter:   8  11:32:29  -4.28  -3.65  -640.546592    3      1      
iter:   9  11:35:33  -4.33  -3.54  -640.549261    3      1      
iter:  10  11:38:38  -4.45  -3.57  -640.550047    3      1      
iter:  11  11:41:44  -4.95  -3.61  -640.546933    3      1      
iter:  12  11:44:48  -5.29  -3.85  -640.547618    2      1      
iter:  13  11:47:53  -5.30  -4.08  -640.548410    2      1      
iter:  14  11:50:59  -5.48  -4.03  -640.546725    2      1      
iter:  15  11:54:03  -5.81  -3.99  -640.547272    2      1      
iter:  16  11:57:07  -6.11  -4.26  -640.547949    2      1      
iter:  17  12:00:15  -6.21  -4.23  -640.547426    2      1      
iter:  18  12:03:20  -6.32  -4.65  -640.547501    2      1      
iter:  19  12:06:26  -6.68  -4.83  -640.547651    2      1      
iter:  20  12:09:27  -7.00  -4.71  -640.547301    2      1      
iter:  21  12:12:23  -7.22  -4.60  -640.547488    2      1      
iter:  22  12:15:15  -7.38  -5.05  -640.547618    2      1      
iter:  23  12:18:08  -7.59  -4.85  -640.547528    2      1      

Converged after 23 iterations.

Dipole moment: (-59.225573, -41.597160, -0.198267) |e|*Ang

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

Kinetic:       +230.139078
Potential:     -437.286646
External:        +0.000000
XC:            -446.106748
Entropy (-ST):   -1.266298
Local:          +13.339937
--------------------------
Free energy:   -641.180677
Extrapolated:  -640.547528

Fermi level: -5.04809

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.93355    0.05363
  0   322     -4.92033    0.04843
  0   323     -4.86782    0.03145
  0   324     -4.78990    0.01563

  1   321     -5.15522    0.33104
  1   322     -5.14447    0.32172
  1   323     -5.10558    0.28440
  1   324     -5.07864    0.25590



Forces in eV/Ang:
  0 O    -0.00000    0.00226    0.77017
  1 Mo   -0.00000    0.00621   -3.08917
  2 Mo   -0.00000    0.00057    2.37043
  3 O     2.47871    0.00259   -0.42468
  4 O    -2.47871    0.00259   -0.42468
  5 O     0.00000   -0.00691    2.36060
  6 O    -0.00000    0.00202   -3.05687
  7 Mo    0.00000   -0.20815   -0.12391
  8 Mo   -0.00000    0.03895   -0.29224
  9 O     2.62214    0.00472   -0.21651
 10 O    -2.62214    0.00472   -0.21651
 11 O     0.00000   -0.02622    2.07230
 12 O    -0.00000    0.01644   -0.06684
 13 Mo   -0.00000    0.08755    0.20310
 14 Mo   -0.00000    0.02837    0.04259
 15 O     0.01341    0.01609   -0.02893
 16 O    -0.01341    0.01609   -0.02893
 17 O     0.00000   -0.13086   -1.47452
 18 O     0.00000   -0.02473    0.00037
 19 Mo    0.00000   -0.11084    0.03889
 20 Mo   -0.00000    0.17793    3.63043
 21 O     0.04576   -0.31331   -0.20211
 22 O    -0.04576   -0.31331   -0.20211
 23 O     0.00000   -0.06712    0.19570
 24 O     0.00000   -0.00267    0.77997
 25 Mo    0.00000   -0.01944   -3.10341
 26 Mo   -0.00000    0.00297    2.34731
 27 O     2.48036   -0.00215   -0.42674
 28 O    -2.48036   -0.00215   -0.42674
 29 O    -0.00000    0.01520    2.34375
 30 O     0.00000   -0.02486   -3.00136
 31 Mo   -0.00000    0.23892   -0.06684
 32 Mo    0.00000   -0.03757   -0.33562
 33 O     2.62527   -0.01054   -0.24241
 34 O    -2.62527   -0.01054   -0.24241
 35 O    -0.00000    0.06427    2.25756
 36 O     0.00000   -0.01567   -0.02340
 37 Mo    0.00000   -0.04436    0.04549
 38 Mo    0.00000   -0.01274   -0.04368
 39 O    -0.01450   -0.00730   -0.01413
 40 O     0.01450   -0.00730   -0.01413
 41 O    -0.00000    0.00479    0.64540
 42 O    -0.00000    0.01331    0.02078
 43 Mo   -0.00000    0.15649   -0.22908
 44 Mo   -0.00000    0.89914   -2.50516
 45 O     0.15669    0.59482    0.19232
 46 O    -0.15669    0.59482    0.19232
 47 O     0.00000   -0.37999    0.41397
 48 O     0.00000   -0.00189    0.77371
 49 Mo   -0.00000    0.01672   -3.08830
 50 Mo    0.00000   -0.00330    2.34069
 51 O     2.46506   -0.00082   -0.42855
 52 O    -2.46506   -0.00082   -0.42855
 53 O     0.00000   -0.01291    2.35528
 54 O    -0.00000    0.02295   -2.99762
 55 Mo    0.00000   -0.01998    0.14203
 56 Mo   -0.00000    0.00393   -0.36943
 57 O     2.61275    0.00933   -0.24657
 58 O    -2.61275    0.00933   -0.24657
 59 O     0.00000   -0.07945    2.38785
 60 O     0.00000   -0.01018   -0.05561
 61 Mo    0.00000   -0.13450    0.26738
 62 Mo    0.00000   -0.01237    0.00707
 63 O    -0.05417    0.00817    0.00083
 64 O     0.05417    0.00817    0.00083
 65 O    -0.00000    0.06198   -0.04207
 66 O     0.00000   -0.01618   -0.00874
 67 Mo   -0.00000    0.25082   -0.62634
 68 Mo   -0.00000    0.00447   -0.16304
 69 O     0.13458   -0.11983    0.20369
 70 O    -0.13458   -0.11983    0.20369
 71 O    -0.00000    0.20213    0.30966
 72 O     0.00000   -1.75844   -1.79940
 73 N    -0.00000    6.30504   -3.58747
 74 O    -0.00000    0.22497   -0.87521
 75 N     0.00000   -6.13989    6.07813

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     NO               
                  N                
          O         Mo             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     O O            
       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               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.544152   24.299762    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.841060   26.034724    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.988463   24.925096    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.864587   25.365715    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:30:49  -2.03   +inf  -640.536019    4      1      
iter:   2  12:33:59  -2.47  -2.64  -642.058813    3      1      
iter:   3  12:37:11  -2.86  -1.98  -640.488410    4      1      
iter:   4  12:40:20  -3.22  -2.69  -640.429574    3      1      
iter:   5  12:43:33  -3.48  -3.27  -640.419480    3      1      
iter:   6  12:46:43  -3.62  -3.26  -640.419302    3      1      
iter:   7  12:49:53  -4.01  -3.70  -640.419061    3      1      
iter:   8  12:53:05  -4.32  -3.77  -640.416916    3      1      
iter:   9  12:56:17  -4.33  -3.60  -640.420141    3      1      
iter:  10  12:59:28  -4.62  -3.59  -640.420736    3      1      
iter:  11  13:02:40  -5.10  -3.64  -640.418063    3      1      
iter:  12  13:05:52  -5.46  -4.05  -640.418069    3      1      
iter:  13  13:09:00  -5.40  -4.17  -640.418462    3      1      
iter:  14  13:12:09  -5.62  -4.33  -640.417512    2      1      
iter:  15  13:15:15  -5.97  -4.09  -640.418064    2      1      
iter:  16  13:18:20  -6.17  -4.35  -640.418774    3      1      
iter:  17  13:21:28  -6.36  -4.16  -640.418109    2      1      
iter:  18  13:24:35  -6.74  -4.72  -640.418112    2      1      
iter:  19  13:27:41  -6.82  -4.84  -640.418330    2      1      
iter:  20  13:30:34  -7.09  -4.73  -640.417974    2      1      
iter:  21  13:33:27  -7.24  -4.66  -640.418171    2      1      
iter:  22  13:36:19  -7.36  -5.12  -640.418266    2      1      
iter:  23  13:39:12  -7.73  -4.94  -640.418215    2      1      

Converged after 23 iterations.

Dipole moment: (-59.225800, -41.608765, -0.219231) |e|*Ang

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

Kinetic:       +230.314214
Potential:     -437.306670
External:        +0.000000
XC:            -446.128291
Entropy (-ST):   -1.266469
Local:          +13.335766
--------------------------
Free energy:   -641.051450
Extrapolated:  -640.418215

Fermi level: -5.06828

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.95365    0.05359
  0   322     -4.94049    0.04843
  0   323     -4.88811    0.03148
  0   324     -4.81007    0.01562

  1   321     -5.17554    0.33115
  1   322     -5.16474    0.32180
  1   323     -5.12580    0.28442
  1   324     -5.09875    0.25582



Forces in eV/Ang:
  0 O    -0.00000    0.00232    0.77098
  1 Mo   -0.00000    0.00599   -3.08980
  2 Mo   -0.00000    0.00057    2.37048
  3 O     2.47848    0.00257   -0.42455
  4 O    -2.47848    0.00257   -0.42455
  5 O     0.00000   -0.00682    2.36099
  6 O    -0.00000    0.00205   -3.05726
  7 Mo    0.00000   -0.20827   -0.12387
  8 Mo   -0.00000    0.03915   -0.29350
  9 O     2.62225    0.00471   -0.21650
 10 O    -2.62225    0.00471   -0.21650
 11 O     0.00000   -0.02640    2.07193
 12 O    -0.00000    0.01644   -0.06440
 13 Mo   -0.00000    0.08525    0.19887
 14 Mo   -0.00000    0.02867    0.04287
 15 O     0.01329    0.01623   -0.02845
 16 O    -0.01329    0.01623   -0.02845
 17 O     0.00000   -0.12715   -1.46433
 18 O     0.00000   -0.02387    0.00072
 19 Mo    0.00000   -0.10900    0.04339
 20 Mo   -0.00000    0.23058    3.64734
 21 O     0.03387   -0.30047   -0.18756
 22 O    -0.03387   -0.30047   -0.18756
 23 O     0.00000   -0.07061    0.19324
 24 O     0.00000   -0.00270    0.78079
 25 Mo    0.00000   -0.01957   -3.10409
 26 Mo   -0.00000    0.00296    2.34732
 27 O     2.48011   -0.00215   -0.42660
 28 O    -2.48011   -0.00215   -0.42660
 29 O    -0.00000    0.01518    2.34372
 30 O     0.00000   -0.02482   -3.00168
 31 Mo   -0.00000    0.23908   -0.06700
 32 Mo    0.00000   -0.03805   -0.33616
 33 O     2.62520   -0.01051   -0.24243
 34 O    -2.62520   -0.01051   -0.24243
 35 O    -0.00000    0.06427    2.25773
 36 O     0.00000   -0.01523   -0.02166
 37 Mo    0.00000   -0.04755    0.04532
 38 Mo    0.00000   -0.01315   -0.04212
 39 O    -0.01453   -0.00732   -0.01415
 40 O     0.01453   -0.00732   -0.01415
 41 O     0.00000   -0.00378    0.65883
 42 O    -0.00000    0.01438    0.01815
 43 Mo   -0.00000    0.15949   -0.22902
 44 Mo   -0.00000    0.93555   -2.49414
 45 O     0.17066    0.59767    0.17747
 46 O    -0.17066    0.59767    0.17747
 47 O     0.00000   -0.37513    0.40522
 48 O     0.00000   -0.00192    0.77437
 49 Mo   -0.00000    0.01705   -3.08887
 50 Mo    0.00000   -0.00328    2.34069
 51 O     2.46485   -0.00080   -0.42840
 52 O    -2.46485   -0.00080   -0.42840
 53 O     0.00000   -0.01299    2.35538
 54 O    -0.00000    0.02302   -2.99797
 55 Mo    0.00000   -0.02003    0.14198
 56 Mo   -0.00000    0.00432   -0.37044
 57 O     2.61263    0.00937   -0.24659
 58 O    -2.61263    0.00937   -0.24659
 59 O     0.00000   -0.07943    2.38771
 60 O     0.00000   -0.01137   -0.05447
 61 Mo    0.00000   -0.13050    0.26597
 62 Mo    0.00000   -0.01193    0.00679
 63 O    -0.05413    0.00805    0.00078
 64 O     0.05413    0.00805    0.00078
 65 O    -0.00000    0.06788   -0.03942
 66 O     0.00000   -0.01443   -0.00894
 67 Mo   -0.00000    0.24876   -0.60900
 68 Mo    0.00000   -0.02231   -0.14179
 69 O     0.13148   -0.12693    0.20540
 70 O    -0.13148   -0.12693    0.20540
 71 O    -0.00000    0.19836    0.30315
 72 O     0.00000   -1.96961   -1.97723
 73 N    -0.00000    6.35528   -3.21067
 74 O    -0.00000    0.25256   -0.92822
 75 N     0.00000   -5.99987    5.95844

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     NO               
                  N                
          O         Mo             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     O O            
       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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.558147   24.297816    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.824778   25.998188    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.001339   24.954767    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.855688   25.341313    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:46:06  -2.02   +inf  -640.347643    3      1      
iter:   2  13:49:18  -2.58  -2.79  -640.959274    4      1      
iter:   3  13:52:32  -2.96  -2.17  -640.337054    3      1      
iter:   4  13:55:44  -3.30  -2.80  -640.294760    3      1      
iter:   5  13:58:55  -3.45  -3.36  -640.287145    3      1      
iter:   6  14:02:08  -3.63  -3.26  -640.288649    3      1      
iter:   7  14:05:20  -4.05  -3.68  -640.286961    3      1      
iter:   8  14:08:32  -4.23  -3.77  -640.285739    3      1      
iter:   9  14:11:43  -4.39  -3.79  -640.286965    3      1      
iter:  10  14:14:55  -4.95  -3.99  -640.286952    2      1      
iter:  11  14:18:06  -5.09  -3.84  -640.285545    3      1      
iter:  12  14:21:17  -5.24  -3.73  -640.287656    3      1      
iter:  13  14:24:30  -5.37  -3.98  -640.286537    3      1      
iter:  14  14:27:42  -5.82  -4.46  -640.286434    2      1      
iter:  15  14:30:53  -6.15  -4.46  -640.286401    2      1      
iter:  16  14:34:04  -6.39  -4.49  -640.286517    2      1      
iter:  17  14:37:15  -6.48  -4.88  -640.286631    2      1      
iter:  18  14:40:26  -6.88  -4.90  -640.286348    2      1      
iter:  19  14:43:36  -7.10  -4.63  -640.286709    2      1      
iter:  20  14:46:29  -7.29  -4.75  -640.286564    2      1      
iter:  21  14:49:22  -7.49  -5.19  -640.286584    1      1      

Converged after 21 iterations.

Dipole moment: (-59.225988, -41.622763, -0.240313) |e|*Ang

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

Kinetic:       +230.856917
Potential:     -437.629843
External:        +0.000000
XC:            -446.214712
Entropy (-ST):   -1.266749
Local:          +13.334428
--------------------------
Free energy:   -640.919959
Extrapolated:  -640.286584

Fermi level: -5.08834

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.97356    0.05353
  0   322     -4.96067    0.04847
  0   323     -4.90820    0.03148
  0   324     -4.83009    0.01562

  1   321     -5.19557    0.33112
  1   322     -5.18481    0.32180
  1   323     -5.14567    0.28423
  1   324     -5.11884    0.25585



Forces in eV/Ang:
  0 O    -0.00000    0.00232    0.77184
  1 Mo   -0.00000    0.00589   -3.09030
  2 Mo   -0.00000    0.00057    2.37099
  3 O     2.47847    0.00257   -0.42431
  4 O    -2.47847    0.00257   -0.42431
  5 O     0.00000   -0.00683    2.36139
  6 O    -0.00000    0.00204   -3.05734
  7 Mo    0.00000   -0.20836   -0.12361
  8 Mo   -0.00000    0.03920   -0.29385
  9 O     2.62241    0.00464   -0.21631
 10 O    -2.62241    0.00464   -0.21631
 11 O     0.00000   -0.02654    2.07156
 12 O    -0.00000    0.01632   -0.06279
 13 Mo   -0.00000    0.08515    0.19635
 14 Mo   -0.00000    0.02895    0.04293
 15 O     0.01310    0.01617   -0.02833
 16 O    -0.01310    0.01617   -0.02833
 17 O     0.00000   -0.12935   -1.46613
 18 O     0.00000   -0.02325    0.00087
 19 Mo    0.00000   -0.10739    0.04677
 20 Mo   -0.00000    0.28339    3.57667
 21 O     0.02631   -0.29267   -0.17794
 22 O    -0.02631   -0.29267   -0.17794
 23 O     0.00000   -0.07415    0.19093
 24 O     0.00000   -0.00273    0.78162
 25 Mo    0.00000   -0.01964   -3.10455
 26 Mo   -0.00000    0.00293    2.34779
 27 O     2.48011   -0.00221   -0.42635
 28 O    -2.48011   -0.00221   -0.42635
 29 O    -0.00000    0.01522    2.34383
 30 O     0.00000   -0.02478   -3.00158
 31 Mo   -0.00000    0.23922   -0.06685
 32 Mo    0.00000   -0.03854   -0.33605
 33 O     2.62513   -0.01047   -0.24223
 34 O    -2.62513   -0.01047   -0.24223
 35 O    -0.00000    0.06424    2.25772
 36 O     0.00000   -0.01516   -0.02039
 37 Mo    0.00000   -0.04972    0.04584
 38 Mo    0.00000   -0.01367   -0.04084
 39 O    -0.01472   -0.00722   -0.01448
 40 O     0.01472   -0.00722   -0.01448
 41 O     0.00000   -0.01550    0.67307
 42 O    -0.00000    0.01534    0.01512
 43 Mo   -0.00000    0.16274   -0.22959
 44 Mo   -0.00000    0.97042   -2.47836
 45 O     0.18251    0.59897    0.16417
 46 O    -0.18251    0.59897    0.16417
 47 O     0.00000   -0.37060    0.39531
 48 O     0.00000   -0.00190    0.77515
 49 Mo   -0.00000    0.01719   -3.08923
 50 Mo    0.00000   -0.00325    2.34118
 51 O     2.46491   -0.00074   -0.42814
 52 O    -2.46491   -0.00074   -0.42814
 53 O     0.00000   -0.01304    2.35541
 54 O    -0.00000    0.02312   -2.99801
 55 Mo    0.00000   -0.02008    0.14217
 56 Mo   -0.00000    0.00488   -0.37033
 57 O     2.61251    0.00940   -0.24640
 58 O    -2.61251    0.00940   -0.24640
 59 O     0.00000   -0.07940    2.38749
 60 O     0.00000   -0.01319   -0.05475
 61 Mo    0.00000   -0.12604    0.26481
 62 Mo    0.00000   -0.01142    0.00652
 63 O    -0.05419    0.00801    0.00049
 64 O     0.05419    0.00801    0.00049
 65 O    -0.00000    0.07272   -0.03601
 66 O     0.00000   -0.01296   -0.00968
 67 Mo   -0.00000    0.24587   -0.59229
 68 Mo    0.00000   -0.04766   -0.12299
 69 O     0.12857   -0.13395    0.20755
 70 O    -0.12857   -0.13395    0.20755
 71 O    -0.00000    0.19533    0.29585
 72 O     0.00000   -2.26306   -2.04577
 73 N    -0.00000    6.32099   -3.01987
 74 O    -0.00000    0.32695   -0.95047
 75 N     0.00000   -5.79339    5.77599

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     NO               
                  N                
          O         Mo             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Mo   MoO               
            O  O    Oo  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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.566153   24.294204    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.810296   25.960902    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.012123   24.985522    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.848391   25.317073    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:57:38  -2.04   +inf  -640.198137    3      1      
iter:   2  15:00:48  -2.66  -2.96  -640.447774    3      1      
iter:   3  15:03:57  -3.05  -2.34  -640.194691    3      1      
iter:   4  15:07:04  -3.33  -2.96  -640.174980    3      1      
iter:   5  15:10:08  -3.40  -3.26  -640.167664    3      1      
iter:   6  15:13:14  -3.72  -3.33  -640.170981    2      1      
iter:   7  15:16:22  -4.10  -3.56  -640.167842    3      1      
iter:   8  15:19:28  -4.21  -3.81  -640.168399    3      1      
iter:   9  15:22:32  -4.63  -4.01  -640.167708    2      1      
iter:  10  15:25:38  -5.00  -3.96  -640.167955    2      1      
iter:  11  15:28:45  -5.15  -3.94  -640.168335    3      1      
iter:  12  15:31:51  -5.39  -4.14  -640.167132    2      1      
iter:  13  15:34:56  -5.67  -4.02  -640.168399    3      1      
iter:  14  15:38:02  -5.87  -4.22  -640.168009    2      1      
iter:  15  15:41:08  -6.12  -4.48  -640.167845    2      1      
iter:  16  15:44:15  -6.42  -4.51  -640.167974    2      1      
iter:  17  15:47:21  -6.40  -4.46  -640.167753    2      1      
iter:  18  15:50:25  -6.64  -4.77  -640.168188    2      1      
iter:  19  15:53:32  -6.84  -4.43  -640.167645    2      1      
iter:  20  15:56:29  -7.03  -4.65  -640.167952    2      1      
iter:  21  15:59:22  -7.22  -4.76  -640.167896    2      1      
iter:  22  16:02:15  -7.21  -4.91  -640.167833    2      1      
iter:  23  16:05:08  -7.60  -4.95  -640.167885    2      1      

Converged after 23 iterations.

Dipole moment: (-59.226179, -41.636994, -0.261522) |e|*Ang

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

Kinetic:       +231.690364
Potential:     -438.191777
External:        +0.000000
XC:            -446.362843
Entropy (-ST):   -1.266712
Local:          +13.329727
--------------------------
Free energy:   -640.801242
Extrapolated:  -640.167885

Fermi level: -5.10872

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.99385    0.05350
  0   322     -4.98096    0.04844
  0   323     -4.92842    0.03144
  0   324     -4.85023    0.01558

  1   321     -5.21577    0.33098
  1   322     -5.20510    0.32172
  1   323     -5.16581    0.28399
  1   324     -5.13914    0.25577



Forces in eV/Ang:
  0 O    -0.00000    0.00231    0.77291
  1 Mo   -0.00000    0.00589   -3.09063
  2 Mo   -0.00000    0.00063    2.37160
  3 O     2.47811    0.00252   -0.42389
  4 O    -2.47811    0.00252   -0.42389
  5 O     0.00000   -0.00690    2.36155
  6 O    -0.00000    0.00205   -3.05739
  7 Mo    0.00000   -0.20844   -0.12372
  8 Mo   -0.00000    0.03917   -0.29381
  9 O     2.62241    0.00455   -0.21644
 10 O    -2.62241    0.00455   -0.21644
 11 O     0.00000   -0.02664    2.07106
 12 O    -0.00000    0.01629   -0.06184
 13 Mo   -0.00000    0.08657    0.19482
 14 Mo   -0.00000    0.02929    0.04234
 15 O     0.01293    0.01605   -0.02852
 16 O    -0.01293    0.01605   -0.02852
 17 O     0.00000   -0.13658   -1.47605
 18 O     0.00000   -0.02277    0.00101
 19 Mo    0.00000   -0.10627    0.04943
 20 Mo   -0.00000    0.33117    3.44415
 21 O     0.02333   -0.28943   -0.17251
 22 O    -0.02333   -0.28943   -0.17251
 23 O     0.00000   -0.07784    0.18962
 24 O     0.00000   -0.00273    0.78264
 25 Mo    0.00000   -0.01953   -3.10480
 26 Mo   -0.00000    0.00292    2.34828
 27 O     2.47971   -0.00217   -0.42593
 28 O    -2.47971   -0.00217   -0.42593
 29 O    -0.00000    0.01535    2.34375
 30 O     0.00000   -0.02471   -3.00154
 31 Mo   -0.00000    0.23942   -0.06702
 32 Mo    0.00000   -0.03906   -0.33593
 33 O     2.62491   -0.01044   -0.24229
 34 O    -2.62491   -0.01044   -0.24229
 35 O    -0.00000    0.06419    2.25755
 36 O     0.00000   -0.01558   -0.01982
 37 Mo    0.00000   -0.05090    0.04667
 38 Mo    0.00000   -0.01434   -0.04036
 39 O    -0.01498   -0.00718   -0.01494
 40 O     0.01498   -0.00718   -0.01494
 41 O     0.00000   -0.02988    0.68523
 42 O    -0.00000    0.01590    0.01280
 43 Mo   -0.00000    0.16701   -0.23101
 44 Mo   -0.00000    1.00271   -2.46165
 45 O     0.19285    0.59746    0.15476
 46 O    -0.19285    0.59746    0.15476
 47 O     0.00000   -0.36522    0.38648
 48 O     0.00000   -0.00189    0.77627
 49 Mo   -0.00000    0.01705   -3.08942
 50 Mo    0.00000   -0.00331    2.34176
 51 O     2.46451   -0.00073   -0.42773
 52 O    -2.46451   -0.00073   -0.42773
 53 O     0.00000   -0.01311    2.35505
 54 O    -0.00000    0.02316   -2.99815
 55 Mo    0.00000   -0.02017    0.14199
 56 Mo   -0.00000    0.00553   -0.36975
 57 O     2.61217    0.00941   -0.24652
 58 O    -2.61217    0.00941   -0.24652
 59 O     0.00000   -0.07938    2.38722
 60 O     0.00000   -0.01549   -0.05635
 61 Mo    0.00000   -0.12091    0.26383
 62 Mo    0.00000   -0.01092    0.00572
 63 O    -0.05431    0.00809    0.00015
 64 O     0.05431    0.00809    0.00015
 65 O    -0.00000    0.07610   -0.03312
 66 O     0.00000   -0.01196   -0.01019
 67 Mo   -0.00000    0.24228   -0.57513
 68 Mo    0.00000   -0.07035   -0.10331
 69 O     0.12431   -0.14149    0.21241
 70 O    -0.12431   -0.14149    0.21241
 71 O    -0.00000    0.19174    0.28948
 72 O     0.00000   -2.49246   -2.03196
 73 N    -0.00000    6.21694   -2.60745
 74 O    -0.00000    0.52879   -0.97413
 75 N     0.00000   -5.71144    5.61290

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     NO               
                  N                
          O         Mo             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     O O            
       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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.568464   24.290543    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.792971   25.924848    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.022901   25.019642    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.837585   25.291962    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:15:14  -1.99   +inf  -640.118539    3      1      
iter:   2  16:18:25  -2.55  -2.79  -640.660669    4      1      
iter:   3  16:21:36  -2.91  -2.18  -640.111359    3      1      
iter:   4  16:24:47  -3.19  -2.76  -640.062946    3      1      
iter:   5  16:27:59  -3.25  -3.19  -640.051448    3      1      
iter:   6  16:31:11  -3.52  -3.12  -640.051297    3      1      
iter:   7  16:34:21  -3.90  -3.64  -640.049320    3      1      
iter:   8  16:37:30  -4.02  -3.68  -640.048267    3      1      
iter:   9  16:40:41  -4.34  -3.79  -640.048687    2      1      
iter:  10  16:43:52  -4.78  -3.78  -640.049573    3      1      
iter:  11  16:47:02  -4.86  -3.68  -640.046941    3      1      
iter:  12  16:50:11  -4.95  -3.47  -640.051139    3      1      
iter:  13  16:53:23  -5.34  -3.72  -640.048814    3      1      
iter:  14  16:56:33  -5.50  -4.36  -640.048654    2      1      
iter:  15  16:59:43  -5.96  -4.41  -640.048428    2      1      
iter:  16  17:02:54  -6.17  -4.30  -640.048872    2      1      
iter:  17  17:06:04  -6.33  -4.39  -640.048929    2      1      
iter:  18  17:09:14  -6.63  -4.40  -640.048354    2      1      
iter:  19  17:12:25  -6.88  -4.40  -640.048856    2      1      
iter:  20  17:15:34  -7.04  -4.75  -640.048882    2      1      
iter:  21  17:18:36  -7.15  -4.79  -640.048795    2      1      
iter:  22  17:21:29  -7.41  -5.08  -640.048790    2      1      

Converged after 22 iterations.

Dipole moment: (-59.226415, -41.654530, -0.289087) |e|*Ang

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

Kinetic:       +231.935558
Potential:     -438.302216
External:        +0.000000
XC:            -446.373922
Entropy (-ST):   -1.266829
Local:          +13.325205
--------------------------
Free energy:   -640.682205
Extrapolated:  -640.048790

Fermi level: -5.13526

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.02043    0.05351
  0   322     -5.00754    0.04845
  0   323     -4.95488    0.03142
  0   324     -4.87692    0.01560

  1   321     -5.24202    0.33074
  1   322     -5.23134    0.32147
  1   323     -5.19197    0.28360
  1   324     -5.16577    0.25587



Forces in eV/Ang:
  0 O    -0.00000    0.00224    0.77377
  1 Mo   -0.00000    0.00601   -3.09225
  2 Mo   -0.00000    0.00073    2.37071
  3 O     2.47801    0.00248   -0.42423
  4 O    -2.47801    0.00248   -0.42423
  5 O     0.00000   -0.00709    2.36158
  6 O    -0.00000    0.00203   -3.05795
  7 Mo    0.00000   -0.20854   -0.12367
  8 Mo   -0.00000    0.03889   -0.29356
  9 O     2.62295    0.00438   -0.21649
 10 O    -2.62295    0.00438   -0.21649
 11 O     0.00000   -0.02667    2.07122
 12 O    -0.00000    0.01592   -0.06080
 13 Mo   -0.00000    0.08979    0.19522
 14 Mo   -0.00000    0.02941    0.04262
 15 O     0.01285    0.01568   -0.02804
 16 O    -0.01285    0.01568   -0.02804
 17 O     0.00000   -0.15040   -1.48613
 18 O     0.00000   -0.02259    0.00162
 19 Mo    0.00000   -0.10583    0.05544
 20 Mo   -0.00000    0.38559    3.27952
 21 O     0.02323   -0.28941   -0.16908
 22 O    -0.02323   -0.28941   -0.16908
 23 O     0.00000   -0.08192    0.18724
 24 O     0.00000   -0.00270    0.78337
 25 Mo    0.00000   -0.01924   -3.10621
 26 Mo   -0.00000    0.00288    2.34718
 27 O     2.47959   -0.00213   -0.42627
 28 O    -2.47959   -0.00213   -0.42627
 29 O    -0.00000    0.01559    2.34357
 30 O     0.00000   -0.02461   -3.00190
 31 Mo   -0.00000    0.23969   -0.06692
 32 Mo    0.00000   -0.03961   -0.33574
 33 O     2.62511   -0.01037   -0.24218
 34 O    -2.62511   -0.01037   -0.24218
 35 O    -0.00000    0.06417    2.25805
 36 O     0.00000   -0.01642   -0.01932
 37 Mo    0.00000   -0.05019    0.04761
 38 Mo    0.00000   -0.01511   -0.03896
 39 O    -0.01528   -0.00691   -0.01466
 40 O     0.01528   -0.00691   -0.01466
 41 O     0.00000   -0.04870    0.69716
 42 O    -0.00000    0.01639    0.00981
 43 Mo   -0.00000    0.17209   -0.22832
 44 Mo   -0.00000    1.03495   -2.40046
 45 O     0.19872    0.59063    0.15074
 46 O    -0.19872    0.59063    0.15074
 47 O     0.00000   -0.35706    0.37350
 48 O     0.00000   -0.00185    0.77725
 49 Mo   -0.00000    0.01660   -3.09079
 50 Mo    0.00000   -0.00339    2.34082
 51 O     2.46439   -0.00072   -0.42808
 52 O    -2.46439   -0.00072   -0.42808
 53 O     0.00000   -0.01317    2.35431
 54 O    -0.00000    0.02321   -2.99875
 55 Mo    0.00000   -0.02030    0.14208
 56 Mo   -0.00000    0.00643   -0.36846
 57 O     2.61217    0.00940   -0.24650
 58 O    -2.61217    0.00940   -0.24650
 59 O     0.00000   -0.07945    2.38759
 60 O     0.00000   -0.01849   -0.05883
 61 Mo    0.00000   -0.11551    0.26370
 62 Mo    0.00000   -0.01014    0.00594
 63 O    -0.05433    0.00818    0.00035
 64 O     0.05433    0.00818    0.00035
 65 O    -0.00000    0.07867   -0.02903
 66 O     0.00000   -0.01104   -0.01114
 67 Mo   -0.00000    0.23576   -0.54900
 68 Mo    0.00000   -0.09112   -0.07775
 69 O     0.11902   -0.14777    0.21396
 70 O    -0.11902   -0.14777    0.21396
 71 O    -0.00000    0.18704    0.28029
 72 O     0.00000   -2.66948   -1.94755
 73 N    -0.00000    6.10365   -2.34997
 74 O    -0.00000    0.38301   -0.91606
 75 N     0.00000   -5.36553    5.31417

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     NO               
                  N                
          O         Mo             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo   O            
       Mo O Oo     OO              
               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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.565172   24.285941    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.779563   25.887162    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.031884   25.054066    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.830856   25.264958    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:28:23  -2.00   +inf  -639.975200    3      1      
iter:   2  17:31:35  -2.63  -2.97  -640.089277    3      1      
iter:   3  17:34:47  -2.99  -2.47  -640.003748    3      1      
iter:   4  17:37:58  -3.20  -2.77  -639.953269    3      1      
iter:   5  17:41:09  -3.25  -3.04  -639.943117    3      1      
iter:   6  17:44:21  -3.70  -3.23  -639.945662    2      1      
iter:   7  17:47:32  -4.01  -3.55  -639.941567    3      1      
iter:   8  17:50:43  -4.04  -3.59  -639.943583    3      1      
iter:   9  17:53:53  -4.49  -3.80  -639.942134    2      1      
iter:  10  17:57:01  -4.81  -3.86  -639.942144    2      1      
iter:  11  18:00:05  -5.02  -3.91  -639.943131    3      1      
iter:  12  18:03:11  -5.27  -3.96  -639.941811    2      1      
iter:  13  18:06:19  -5.50  -4.09  -639.942694    3      1      
iter:  14  18:09:26  -5.76  -4.22  -639.942214    2      1      
iter:  15  18:12:30  -6.01  -4.49  -639.942337    2      1      
iter:  16  18:15:35  -6.19  -4.36  -639.942260    2      1      
iter:  17  18:18:40  -6.27  -4.51  -639.942031    2      1      
iter:  18  18:21:46  -6.56  -4.52  -639.942463    2      1      
iter:  19  18:24:51  -6.73  -4.49  -639.942164    2      1      
iter:  20  18:27:56  -6.87  -4.62  -639.942392    2      1      
iter:  21  18:31:01  -7.03  -4.63  -639.942319    2      1      
iter:  22  18:33:57  -6.91  -4.75  -639.942184    2      1      
iter:  23  18:36:50  -7.53  -4.81  -639.942286    2      1      

Converged after 23 iterations.

Dipole moment: (-59.226577, -41.670064, -0.318790) |e|*Ang

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

Kinetic:       +232.523009
Potential:     -438.691633
External:        +0.000000
XC:            -446.458062
Entropy (-ST):   -1.266783
Local:          +13.317791
--------------------------
Free energy:   -640.575678
Extrapolated:  -639.942286

Fermi level: -5.16370

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.04896    0.05355
  0   322     -5.03595    0.04844
  0   323     -4.98310    0.03136
  0   324     -4.90542    0.01561

  1   321     -5.27006    0.33039
  1   322     -5.25938    0.32110
  1   323     -5.21993    0.28310
  1   324     -5.19430    0.25596



Forces in eV/Ang:
  0 O    -0.00000    0.00207    0.77542
  1 Mo   -0.00000    0.00619   -3.09358
  2 Mo   -0.00000    0.00082    2.37123
  3 O     2.47752    0.00247   -0.42394
  4 O    -2.47752    0.00247   -0.42394
  5 O     0.00000   -0.00744    2.36157
  6 O    -0.00000    0.00199   -3.05854
  7 Mo    0.00000   -0.20856   -0.12396
  8 Mo   -0.00000    0.03857   -0.29275
  9 O     2.62345    0.00422   -0.21679
 10 O    -2.62345    0.00422   -0.21679
 11 O     0.00000   -0.02668    2.07084
 12 O    -0.00000    0.01542   -0.06108
 13 Mo   -0.00000    0.09393    0.19648
 14 Mo   -0.00000    0.02956    0.04278
 15 O     0.01271    0.01520   -0.02803
 16 O    -0.01271    0.01520   -0.02803
 17 O     0.00000   -0.16687   -1.50310
 18 O     0.00000   -0.02246    0.00232
 19 Mo    0.00000   -0.10515    0.05932
 20 Mo   -0.00000    0.43650    3.05730
 21 O     0.02791   -0.29334   -0.17145
 22 O    -0.02791   -0.29334   -0.17145
 23 O     0.00000   -0.08690    0.18245
 24 O     0.00000   -0.00270    0.78477
 25 Mo    0.00000   -0.01877   -3.10725
 26 Mo   -0.00000    0.00278    2.34759
 27 O     2.47912   -0.00218   -0.42594
 28 O    -2.47912   -0.00218   -0.42594
 29 O    -0.00000    0.01586    2.34362
 30 O     0.00000   -0.02449   -3.00224
 31 Mo   -0.00000    0.23989   -0.06709
 32 Mo    0.00000   -0.04027   -0.33529
 33 O     2.62533   -0.01035   -0.24227
 34 O    -2.62533   -0.01035   -0.24227
 35 O    -0.00000    0.06413    2.25797
 36 O     0.00000   -0.01764   -0.02020
 37 Mo    0.00000   -0.04894    0.05047
 38 Mo    0.00000   -0.01604   -0.03752
 39 O    -0.01567   -0.00669   -0.01459
 40 O     0.01567   -0.00669   -0.01459
 41 O     0.00000   -0.07203    0.70672
 42 O    -0.00000    0.01708    0.00667
 43 Mo   -0.00000    0.17757   -0.22830
 44 Mo   -0.00000    1.06475   -2.33984
 45 O     0.20287    0.58044    0.14805
 46 O    -0.20287    0.58044    0.14805
 47 O     0.00000   -0.34831    0.35907
 48 O     0.00000   -0.00167    0.77908
 49 Mo   -0.00000    0.01588   -3.09174
 50 Mo    0.00000   -0.00341    2.34133
 51 O     2.46398   -0.00065   -0.42776
 52 O    -2.46398   -0.00065   -0.42776
 53 O     0.00000   -0.01308    2.35346
 54 O    -0.00000    0.02323   -2.99948
 55 Mo    0.00000   -0.02043    0.14177
 56 Mo   -0.00000    0.00751   -0.36665
 57 O     2.61212    0.00938   -0.24670
 58 O    -2.61212    0.00938   -0.24670
 59 O     0.00000   -0.07949    2.38760
 60 O     0.00000   -0.02191   -0.06265
 61 Mo    0.00000   -0.10896    0.26405
 62 Mo    0.00000   -0.00931    0.00629
 63 O    -0.05423    0.00846    0.00044
 64 O     0.05423    0.00846    0.00044
 65 O    -0.00000    0.07907   -0.02413
 66 O     0.00000   -0.01115   -0.01231
 67 Mo   -0.00000    0.22830   -0.52632
 68 Mo    0.00000   -0.10850   -0.05644
 69 O     0.11310   -0.15477    0.21478
 70 O    -0.11310   -0.15477    0.21478
 71 O    -0.00000    0.18243    0.26965
 72 O     0.00000   -2.78506   -1.77075
 73 N    -0.00000    5.89701   -2.10918
 74 O    -0.00000    0.49756   -0.89202
 75 N     0.00000   -5.13875    4.92441

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     NO               
                  N                
          OMo       Mo             
                OO     O           
        O   O      Mo              
         Mo   O  Mo   O            
       Mo O Oo     OO              
               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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.557125   24.282101    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.767405   25.849055    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.041549   25.088963    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.825147   25.235747    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:43:43  -1.96   +inf  -639.906105    3      1      
iter:   2  18:46:53  -2.56  -2.82  -640.176670    4      1      
iter:   3  18:50:04  -2.91  -2.31  -639.934730    3      1      
iter:   4  18:53:14  -3.13  -2.67  -639.858458    3      1      
iter:   5  18:56:23  -3.16  -3.00  -639.844717    3      1      
iter:   6  18:59:29  -3.62  -3.11  -639.845840    3      1      
iter:   7  19:02:34  -3.91  -3.54  -639.842051    3      1      
iter:   8  19:05:40  -3.95  -3.53  -639.843304    3      1      
iter:   9  19:08:47  -4.37  -3.82  -639.842493    2      1      
iter:  10  19:11:53  -4.70  -3.78  -639.842385    2      1      
iter:  11  19:14:59  -4.82  -3.74  -639.843668    3      1      
iter:  12  19:18:03  -5.08  -3.90  -639.841933    2      1      
iter:  13  19:21:07  -5.47  -4.03  -639.842958    2      1      
iter:  14  19:24:11  -5.69  -4.15  -639.842342    2      1      
iter:  15  19:27:16  -5.93  -4.41  -639.842328    2      1      
iter:  16  19:30:22  -6.08  -4.34  -639.842669    2      1      
iter:  17  19:33:26  -6.22  -4.30  -639.842234    2      1      
iter:  18  19:36:31  -6.52  -4.54  -639.842696    2      1      
iter:  19  19:39:35  -6.70  -4.44  -639.842388    2      1      
iter:  20  19:42:40  -6.86  -4.58  -639.842629    2      1      
iter:  21  19:45:44  -6.94  -4.57  -639.842527    2      1      
iter:  22  19:48:49  -6.80  -4.75  -639.842242    2      1      
iter:  23  19:51:52  -7.45  -4.65  -639.842462    2      1      

Converged after 23 iterations.

Dipole moment: (-59.226798, -41.686478, -0.356965) |e|*Ang

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

Kinetic:       +232.651616
Potential:     -438.730831
External:        +0.000000
XC:            -446.441815
Entropy (-ST):   -1.266798
Local:          +13.311967
--------------------------
Free energy:   -640.475861
Extrapolated:  -639.842462

Fermi level: -5.20032

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.08564    0.05357
  0   322     -5.07264    0.04847
  0   323     -5.01949    0.03130
  0   324     -4.94197    0.01560

  1   321     -5.30614    0.32993
  1   322     -5.29537    0.32054
  1   323     -5.25598    0.28252
  1   324     -5.23116    0.25622



Forces in eV/Ang:
  0 O    -0.00000    0.00188    0.77700
  1 Mo   -0.00000    0.00634   -3.09518
  2 Mo   -0.00000    0.00096    2.37122
  3 O     2.47739    0.00242   -0.42385
  4 O    -2.47739    0.00242   -0.42385
  5 O     0.00000   -0.00788    2.36173
  6 O    -0.00000    0.00193   -3.05883
  7 Mo    0.00000   -0.20858   -0.12399
  8 Mo   -0.00000    0.03813   -0.29134
  9 O     2.62398    0.00404   -0.21707
 10 O    -2.62398    0.00404   -0.21707
 11 O     0.00000   -0.02668    2.07057
 12 O    -0.00000    0.01459   -0.06169
 13 Mo   -0.00000    0.09889    0.19764
 14 Mo   -0.00000    0.02952    0.04239
 15 O     0.01243    0.01463   -0.02791
 16 O    -0.01243    0.01463   -0.02791
 17 O     0.00000   -0.18614   -1.51837
 18 O     0.00000   -0.02260    0.00224
 19 Mo    0.00000   -0.10481    0.06682
 20 Mo   -0.00000    0.49262    2.81233
 21 O     0.03599   -0.29901   -0.17453
 22 O    -0.03599   -0.29901   -0.17453
 23 O     0.00000   -0.09210    0.17644
 24 O     0.00000   -0.00269    0.78597
 25 Mo    0.00000   -0.01797   -3.10852
 26 Mo   -0.00000    0.00267    2.34738
 27 O     2.47900   -0.00218   -0.42583
 28 O    -2.47900   -0.00218   -0.42583
 29 O    -0.00000    0.01618    2.34385
 30 O     0.00000   -0.02434   -3.00226
 31 Mo   -0.00000    0.24013   -0.06693
 32 Mo    0.00000   -0.04103   -0.33435
 33 O     2.62557   -0.01036   -0.24226
 34 O    -2.62557   -0.01036   -0.24226
 35 O    -0.00000    0.06412    2.25802
 36 O     0.00000   -0.01899   -0.02197
 37 Mo    0.00000   -0.04637    0.05340
 38 Mo    0.00000   -0.01722   -0.03655
 39 O    -0.01630   -0.00639   -0.01443
 40 O     0.01630   -0.00639   -0.01443
 41 O     0.00000   -0.10000    0.71085
 42 O    -0.00000    0.01776    0.00254
 43 Mo   -0.00000    0.18401   -0.22324
 44 Mo   -0.00000    1.08739   -2.23749
 45 O     0.20439    0.56393    0.15105
 46 O    -0.20439    0.56393    0.15105
 47 O     0.00000   -0.33644    0.34246
 48 O     0.00000   -0.00148    0.78087
 49 Mo   -0.00000    0.01484   -3.09290
 50 Mo    0.00000   -0.00348    2.34126
 51 O     2.46390   -0.00059   -0.42767
 52 O    -2.46390   -0.00059   -0.42767
 53 O     0.00000   -0.01294    2.35253
 54 O    -0.00000    0.02328   -2.99988
 55 Mo    0.00000   -0.02060    0.14186
 56 Mo   -0.00000    0.00881   -0.36405
 57 O     2.61197    0.00936   -0.24685
 58 O    -2.61197    0.00936   -0.24685
 59 O     0.00000   -0.07960    2.38765
 60 O     0.00000   -0.02589   -0.06717
 61 Mo    0.00000   -0.10178    0.26294
 62 Mo    0.00000   -0.00806    0.00614
 63 O    -0.05423    0.00876    0.00028
 64 O     0.05423    0.00876    0.00028
 65 O    -0.00000    0.07880   -0.01952
 66 O     0.00000   -0.01146   -0.01415
 67 Mo   -0.00000    0.21831   -0.49425
 68 Mo    0.00000   -0.12212   -0.02915
 69 O     0.10626   -0.16079    0.21330
 70 O    -0.10626   -0.16079    0.21330
 71 O    -0.00000    0.17597    0.25802
 72 O     0.00000   -2.80927   -1.54380
 73 N    -0.00000    5.72413   -1.84717
 74 O    -0.00000    0.48449   -0.77551
 75 N     0.00000   -4.79969    4.43443

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     NO               
                                   
          OMo   O   Mo O           
        O   O    O Mo              
         Mo   O     O O            
          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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.547772   24.279760    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.758899   25.809970    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.052788   25.124000    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.822866   25.203276    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:59:58  -1.92   +inf  -639.850725    3      1      
iter:   2  20:03:09  -2.47  -2.71  -640.518193    4      1      
iter:   3  20:06:19  -2.83  -2.13  -639.838131    4      1      
iter:   4  20:09:29  -3.03  -2.67  -639.770352    3      1      
iter:   5  20:12:40  -3.09  -2.95  -639.749460    3      1      
iter:   6  20:15:51  -3.58  -3.02  -639.748568    3      1      
iter:   7  20:19:02  -3.84  -3.53  -639.745640    3      1      
iter:   8  20:22:13  -3.89  -3.54  -639.745622    3      1      
iter:   9  20:25:25  -4.28  -3.81  -639.745584    2      1      
iter:  10  20:28:36  -4.59  -3.71  -639.745882    3      1      
iter:  11  20:31:47  -4.65  -3.59  -639.746103    3      1      
iter:  12  20:34:57  -5.04  -4.01  -639.743727    2      1      
iter:  13  20:38:09  -5.29  -3.64  -639.745993    2      1      
iter:  14  20:41:20  -5.57  -4.11  -639.745128    2      1      
iter:  15  20:44:29  -5.79  -4.29  -639.745046    2      1      
iter:  16  20:47:39  -5.93  -4.26  -639.745587    2      1      
iter:  17  20:50:50  -6.13  -4.18  -639.745187    2      1      
iter:  18  20:53:59  -6.38  -4.54  -639.745907    2      1      
iter:  19  20:57:08  -6.72  -4.25  -639.745194    2      1      
iter:  20  21:00:15  -6.80  -4.52  -639.745497    2      1      
iter:  21  21:03:08  -6.93  -4.62  -639.745413    2      1      
iter:  22  21:06:00  -6.81  -4.83  -639.745147    2      1      
iter:  23  21:08:54  -7.36  -4.67  -639.745413    2      1      
iter:  24  21:11:46  -7.54  -4.87  -639.745268    2      1      

Converged after 24 iterations.

Dipole moment: (-59.227066, -41.703501, -0.404449) |e|*Ang

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

Kinetic:       +232.386460
Potential:     -438.472070
External:        +0.000000
XC:            -446.339458
Entropy (-ST):   -1.267107
Local:          +13.313354
--------------------------
Free energy:   -640.378821
Extrapolated:  -639.745268

Fermi level: -5.24561

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.13096    0.05358
  0   322     -5.11828    0.04860
  0   323     -5.06471    0.03128
  0   324     -4.98722    0.01560

  1   321     -5.35091    0.32949
  1   322     -5.33983    0.31980
  1   323     -5.30063    0.28186
  1   324     -5.27697    0.25678



Forces in eV/Ang:
  0 O    -0.00000    0.00164    0.77847
  1 Mo   -0.00000    0.00639   -3.09662
  2 Mo   -0.00000    0.00110    2.37167
  3 O     2.47778    0.00238   -0.42368
  4 O    -2.47778    0.00238   -0.42368
  5 O     0.00000   -0.00840    2.36220
  6 O    -0.00000    0.00186   -3.05883
  7 Mo    0.00000   -0.20854   -0.12379
  8 Mo   -0.00000    0.03769   -0.28950
  9 O     2.62459    0.00391   -0.21714
 10 O    -2.62459    0.00391   -0.21714
 11 O     0.00000   -0.02672    2.07098
 12 O    -0.00000    0.01332   -0.06142
 13 Mo   -0.00000    0.10280    0.19794
 14 Mo   -0.00000    0.02933    0.04233
 15 O     0.01202    0.01408   -0.02688
 16 O    -0.01202    0.01408   -0.02688
 17 O     0.00000   -0.20413   -1.52377
 18 O     0.00000   -0.02272    0.00208
 19 Mo    0.00000   -0.10523    0.07642
 20 Mo   -0.00000    0.55143    2.56380
 21 O     0.04500   -0.30327   -0.17534
 22 O    -0.04500   -0.30327   -0.17534
 23 O     0.00000   -0.09729    0.16837
 24 O     0.00000   -0.00271    0.78691
 25 Mo    0.00000   -0.01686   -3.10963
 26 Mo   -0.00000    0.00252    2.34766
 27 O     2.47944   -0.00223   -0.42564
 28 O    -2.47944   -0.00223   -0.42564
 29 O    -0.00000    0.01650    2.34439
 30 O     0.00000   -0.02418   -3.00195
 31 Mo   -0.00000    0.24032   -0.06656
 32 Mo    0.00000   -0.04196   -0.33291
 33 O     2.62599   -0.01043   -0.24197
 34 O    -2.62599   -0.01043   -0.24197
 35 O    -0.00000    0.06415    2.25854
 36 O     0.00000   -0.02016   -0.02406
 37 Mo    0.00000   -0.04246    0.05779
 38 Mo    0.00000   -0.01866   -0.03436
 39 O    -0.01712   -0.00613   -0.01343
 40 O     0.01712   -0.00613   -0.01343
 41 O     0.00000   -0.13114    0.70957
 42 O    -0.00000    0.01859   -0.00211
 43 Mo   -0.00000    0.19218   -0.21430
 44 Mo   -0.00000    1.09739   -2.10490
 45 O     0.20384    0.54262    0.15715
 46 O    -0.20384    0.54262    0.15715
 47 O     0.00000   -0.32062    0.32381
 48 O     0.00000   -0.00121    0.78252
 49 Mo   -0.00000    0.01359   -3.09382
 50 Mo    0.00000   -0.00351    2.34163
 51 O     2.46440   -0.00049   -0.42750
 52 O    -2.46440   -0.00049   -0.42750
 53 O     0.00000   -0.01272    2.35170
 54 O    -0.00000    0.02337   -2.99995
 55 Mo    0.00000   -0.02079    0.14214
 56 Mo   -0.00000    0.01033   -0.36086
 57 O     2.61186    0.00933   -0.24674
 58 O    -2.61186    0.00933   -0.24674
 59 O     0.00000   -0.07972    2.38809
 60 O     0.00000   -0.03008   -0.07111
 61 Mo    0.00000   -0.09380    0.26087
 62 Mo    0.00000   -0.00633    0.00699
 63 O    -0.05424    0.00905    0.00074
 64 O     0.05424    0.00905    0.00074
 65 O    -0.00000    0.07821   -0.01405
 66 O     0.00000   -0.01206   -0.01608
 67 Mo   -0.00000    0.20611   -0.45472
 68 Mo    0.00000   -0.13262    0.00193
 69 O     0.09761   -0.16712    0.21131
 70 O    -0.09761   -0.16712    0.21131
 71 O    -0.00000    0.16644    0.24507
 72 O     0.00000   -2.75076   -1.25367
 73 N    -0.00000    5.49027   -1.56426
 74 O    -0.00000    0.38830   -0.69776
 75 N     0.00000   -4.46160    3.90213

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     NO               
                                   
          OMo   O   Mo O           
        O   O    O Mo              
         Mo   O     O O            
          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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.536607   24.279359    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.753391   25.770351    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.063777   25.158791    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.822630   25.167097    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:18:39  -1.88   +inf  -639.892602    4      1      
iter:   2  21:21:49  -2.25  -2.50  -642.991738    4      1      
iter:   3  21:24:59  -2.65  -1.83  -639.748550    4      1      
iter:   4  21:28:09  -2.91  -2.61  -639.691628    3      1      
iter:   5  21:31:18  -3.07  -3.00  -639.666355    3      1      
iter:   6  21:34:26  -3.35  -2.93  -639.660405    3      1      
iter:   7  21:37:33  -3.66  -3.43  -639.660468    3      1      
iter:   8  21:40:38  -3.97  -3.53  -639.656961    3      1      
iter:   9  21:43:43  -3.97  -3.47  -639.661266    3      1      
iter:  10  21:46:50  -4.34  -3.45  -639.659173    3      1      
iter:  11  21:49:57  -4.76  -3.74  -639.656711    3      1      
iter:  12  21:53:02  -4.81  -3.47  -639.659406    3      1      
iter:  13  21:56:06  -5.01  -3.85  -639.659451    2      1      
iter:  14  21:59:11  -5.39  -3.90  -639.657501    2      1      
iter:  15  22:02:15  -5.71  -4.10  -639.658071    2      1      
iter:  16  22:05:21  -6.04  -4.20  -639.658320    2      1      
iter:  17  22:08:25  -6.10  -4.31  -639.657578    2      1      
iter:  18  22:11:29  -6.16  -4.24  -639.657901    2      1      
iter:  19  22:14:34  -6.43  -4.59  -639.657987    2      1      
iter:  20  22:17:39  -6.68  -4.74  -639.658184    2      1      
iter:  21  22:20:44  -6.94  -4.75  -639.658011    2      1      
iter:  22  22:23:50  -7.27  -4.71  -639.658070    2      1      
iter:  23  22:26:46  -7.53  -4.95  -639.658174    2      1      

Converged after 23 iterations.

Dipole moment: (-59.227288, -41.721088, -0.461010) |e|*Ang

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

Kinetic:       +231.702949
Potential:     -437.894933
External:        +0.000000
XC:            -446.150357
Entropy (-ST):   -1.267070
Local:          +13.317703
--------------------------
Free energy:   -640.291709
Extrapolated:  -639.658174

Fermi level: -5.30038

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.18601    0.05370
  0   322     -5.17263    0.04844
  0   323     -5.11917    0.03120
  0   324     -5.04187    0.01558

  1   321     -5.40507    0.32897
  1   322     -5.39360    0.31890
  1   323     -5.35508    0.28153
  1   324     -5.33179    0.25684



Forces in eV/Ang:
  0 O    -0.00000    0.00141    0.78143
  1 Mo   -0.00000    0.00620   -3.09998
  2 Mo   -0.00000    0.00132    2.37039
  3 O     2.47638    0.00229   -0.42414
  4 O    -2.47638    0.00229   -0.42414
  5 O     0.00000   -0.00900    2.36191
  6 O    -0.00000    0.00182   -3.05992
  7 Mo    0.00000   -0.20865   -0.12455
  8 Mo   -0.00000    0.03743   -0.28870
  9 O     2.62511    0.00386   -0.21796
 10 O    -2.62511    0.00386   -0.21796
 11 O     0.00000   -0.02673    2.07107
 12 O    -0.00000    0.01157   -0.06257
 13 Mo   -0.00000    0.10505    0.19447
 14 Mo   -0.00000    0.02901    0.04117
 15 O     0.01168    0.01358   -0.02641
 16 O    -0.01168    0.01358   -0.02641
 17 O     0.00000   -0.21991   -1.51789
 18 O     0.00000   -0.02269    0.00245
 19 Mo    0.00000   -0.10493    0.08530
 20 Mo   -0.00000    0.61247    2.30145
 21 O     0.05802   -0.30486   -0.17669
 22 O    -0.05802   -0.30486   -0.17669
 23 O     0.00000   -0.10258    0.15505
 24 O     0.00000   -0.00274    0.78917
 25 Mo    0.00000   -0.01528   -3.11271
 26 Mo   -0.00000    0.00236    2.34620
 27 O     2.47805   -0.00218   -0.42607
 28 O    -2.47805   -0.00218   -0.42607
 29 O    -0.00000    0.01676    2.34419
 30 O     0.00000   -0.02384   -3.00291
 31 Mo   -0.00000    0.24066   -0.06721
 32 Mo    0.00000   -0.04303   -0.33232
 33 O     2.62649   -0.01058   -0.24239
 34 O    -2.62649   -0.01058   -0.24239
 35 O    -0.00000    0.06426    2.25907
 36 O     0.00000   -0.02146   -0.02786
 37 Mo    0.00000   -0.03715    0.06165
 38 Mo    0.00000   -0.02020   -0.03397
 39 O    -0.01782   -0.00575   -0.01301
 40 O     0.01782   -0.00575   -0.01301
 41 O     0.00000   -0.16606    0.69790
 42 O    -0.00000    0.01944   -0.00700
 43 Mo   -0.00000    0.19978   -0.20424
 44 Mo   -0.00000    1.10233   -1.92992
 45 O     0.20304    0.51442    0.16307
 46 O    -0.20304    0.51442    0.16307
 47 O     0.00000   -0.30279    0.29845
 48 O     0.00000   -0.00092    0.78560
 49 Mo   -0.00000    0.01209   -3.09656
 50 Mo    0.00000   -0.00361    2.34026
 51 O     2.46303   -0.00044   -0.42796
 52 O    -2.46303   -0.00044   -0.42796
 53 O     0.00000   -0.01236    2.34992
 54 O    -0.00000    0.02330   -3.00115
 55 Mo    0.00000   -0.02102    0.14159
 56 Mo   -0.00000    0.01190   -0.35841
 57 O     2.61163    0.00925   -0.24744
 58 O    -2.61163    0.00925   -0.24744
 59 O     0.00000   -0.07993    2.38847
 60 O     0.00000   -0.03382   -0.07564
 61 Mo    0.00000   -0.08493    0.25561
 62 Mo    0.00000   -0.00428    0.00576
 63 O    -0.05374    0.00920    0.00058
 64 O     0.05374    0.00920    0.00058
 65 O    -0.00000    0.07645   -0.00836
 66 O     0.00000   -0.01295   -0.01762
 67 Mo   -0.00000    0.19268   -0.41257
 68 Mo    0.00000   -0.14266    0.03792
 69 O     0.08831   -0.17329    0.20282
 70 O    -0.08831   -0.17329    0.20282
 71 O    -0.00000    0.15682    0.22763
 72 O     0.00000   -2.66627   -0.91548
 73 N    -0.00000    5.16126   -1.40329
 74 O    -0.00000    0.23582   -0.57704
 75 N     0.00000   -4.01130    3.26833

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     NO               
                                   
          OMo   O   Mo O           
        O   O    O Mo              
         Mo   O     O O            
          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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.513604   24.265495    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.761870   25.741613    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.073880   25.197494    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.821591   25.133817    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:33:38  -1.84   +inf  -639.851400    3      1      
iter:   2  22:36:49  -2.26  -2.49  -642.377875    3      1      
iter:   3  22:39:59  -2.58  -1.90  -639.764615    3      1      
iter:   4  22:43:09  -2.67  -2.58  -639.711246    3      1      
iter:   5  22:46:15  -3.20  -2.85  -639.686915    3      1      
iter:   6  22:49:19  -3.62  -3.15  -639.683346    3      1      
iter:   7  22:52:24  -3.79  -3.33  -639.683048    3      1      
iter:   8  22:55:30  -3.85  -3.51  -639.680152    3      1      
iter:   9  22:58:37  -3.93  -3.60  -639.697348    3      1      
iter:  10  23:01:41  -4.38  -3.13  -639.680024    3      1      
iter:  11  23:04:45  -4.80  -3.70  -639.679697    3      1      
iter:  12  23:07:50  -5.16  -3.74  -639.680238    2      1      
iter:  13  23:10:54  -5.39  -3.83  -639.680114    3      1      
iter:  14  23:13:59  -5.44  -4.04  -639.679753    2      1      
iter:  15  23:17:03  -5.66  -4.04  -639.681990    2      1      
iter:  16  23:20:08  -6.00  -3.88  -639.680323    2      1      
iter:  17  23:23:14  -6.10  -4.35  -639.680220    2      1      
iter:  18  23:26:19  -6.17  -4.35  -639.680848    2      1      
iter:  19  23:29:25  -6.23  -4.39  -639.680272    2      1      
iter:  20  23:32:30  -6.62  -4.44  -639.680492    2      1      
iter:  21  23:35:34  -7.00  -4.72  -639.680510    2      1      
iter:  22  23:38:40  -7.00  -4.56  -639.680347    2      1      
iter:  23  23:41:42  -7.08  -4.63  -639.680478    2      1      
iter:  24  23:44:46  -7.36  -5.13  -639.680437    2      1      
iter:  25  23:47:42  -7.53  -5.07  -639.680542    2      1      

Converged after 25 iterations.

Dipole moment: (-59.227584, -41.742648, -0.517612) |e|*Ang

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

Kinetic:       +232.605119
Potential:     -438.720855
External:        +0.000000
XC:            -446.232355
Entropy (-ST):   -1.269516
Local:          +13.302308
--------------------------
Free energy:   -640.315300
Extrapolated:  -639.680542

Fermi level: -5.35457

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.23953    0.05342
  0   322     -5.22708    0.04853
  0   323     -5.17229    0.03091
  0   324     -5.09607    0.01558

  1   321     -5.45851    0.32832
  1   322     -5.44604    0.31732
  1   323     -5.40687    0.27904
  1   324     -5.38657    0.25747



Forces in eV/Ang:
  0 O    -0.00000    0.00128    0.78355
  1 Mo   -0.00000    0.00564   -3.10205
  2 Mo   -0.00000    0.00146    2.37065
  3 O     2.47650    0.00220   -0.42378
  4 O    -2.47650    0.00220   -0.42378
  5 O     0.00000   -0.00929    2.36048
  6 O    -0.00000    0.00187   -3.06031
  7 Mo    0.00000   -0.20856   -0.12498
  8 Mo   -0.00000    0.03741   -0.28318
  9 O     2.62536    0.00343   -0.21844
 10 O    -2.62536    0.00343   -0.21844
 11 O     0.00000   -0.02681    2.07116
 12 O    -0.00000    0.00881   -0.07023
 13 Mo   -0.00000    0.12007    0.20496
 14 Mo   -0.00000    0.02855    0.04110
 15 O     0.01149    0.01268   -0.02684
 16 O    -0.01149    0.01268   -0.02684
 17 O     0.00000   -0.22962   -1.60180
 18 O     0.00000   -0.02354    0.00176
 19 Mo    0.00000   -0.11162    0.09577
 20 Mo   -0.00000    0.59905    1.79052
 21 O     0.08034   -0.33016   -0.19371
 22 O    -0.08034   -0.33016   -0.19371
 23 O     0.00000   -0.10610    0.14539
 24 O     0.00000   -0.00293    0.79084
 25 Mo    0.00000   -0.01418   -3.11471
 26 Mo   -0.00000    0.00224    2.34626
 27 O     2.47820   -0.00215   -0.42570
 28 O    -2.47820   -0.00215   -0.42570
 29 O    -0.00000    0.01682    2.34403
 30 O     0.00000   -0.02372   -3.00333
 31 Mo   -0.00000    0.24074   -0.06738
 32 Mo    0.00000   -0.04344   -0.32882
 33 O     2.62665   -0.01051   -0.24265
 34 O    -2.62665   -0.01051   -0.24265
 35 O    -0.00000    0.06434    2.25893
 36 O     0.00000   -0.01997   -0.03546
 37 Mo    0.00000   -0.03841    0.07239
 38 Mo    0.00000   -0.02063   -0.03135
 39 O    -0.01866   -0.00510   -0.01317
 40 O     0.01866   -0.00510   -0.01317
 41 O     0.00000   -0.20617    0.67093
 42 O    -0.00000    0.02025   -0.01386
 43 Mo   -0.00000    0.21198   -0.19333
 44 Mo   -0.00000    1.13627   -1.78297
 45 O     0.21291    0.50263    0.16810
 46 O    -0.21291    0.50263    0.16810
 47 O     0.00000   -0.28709    0.27847
 48 O     0.00000   -0.00060    0.78763
 49 Mo   -0.00000    0.01131   -3.09830
 50 Mo    0.00000   -0.00368    2.34031
 51 O     2.46329   -0.00037   -0.42756
 52 O    -2.46329   -0.00037   -0.42756
 53 O     0.00000   -0.01195    2.34882
 54 O    -0.00000    0.02334   -3.00168
 55 Mo    0.00000   -0.02117    0.14137
 56 Mo   -0.00000    0.01272   -0.35527
 57 O     2.61185    0.00930   -0.24769
 58 O    -2.61185    0.00930   -0.24769
 59 O     0.00000   -0.08010    2.38866
 60 O     0.00000   -0.03982   -0.08071
 61 Mo    0.00000   -0.08048    0.25553
 62 Mo    0.00000   -0.00330    0.00631
 63 O    -0.05394    0.00935    0.00088
 64 O     0.05394    0.00935    0.00088
 65 O    -0.00000    0.07134   -0.00517
 66 O     0.00000   -0.01458   -0.02040
 67 Mo   -0.00000    0.17917   -0.36825
 68 Mo    0.00000   -0.14651    0.06544
 69 O     0.07269   -0.18140    0.20151
 70 O    -0.07269   -0.18140    0.20151
 71 O    -0.00000    0.14909    0.21159
 72 O     0.00000   -2.43390   -0.14844
 73 N    -0.00000    4.30161   -1.16136
 74 O     0.00000   -0.11714   -0.63337
 75 N     0.00000   -3.04905    2.80903

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   O               
            O     N                
                                   
          OMo   O   Mo O           
        O   O    O Mo              
         Mo   O     O O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     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    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.485178   24.253092    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.780573   25.707090    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.087079   25.235253    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.832426   25.095879    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:54:36  -1.77   +inf  -639.910150    4      1      
iter:   2  23:57:48  -2.20  -2.45  -642.888618    4      1      
iter:   3  00:00:59  -2.50  -1.85  -639.848472    3      1      
iter:   4  00:04:12  -2.65  -2.46  -639.830141    3      1      
iter:   5  00:07:22  -2.88  -2.51  -639.703070    4      1      
iter:   6  00:10:33  -3.45  -3.20  -639.696064    2      1      
iter:   7  00:13:45  -3.69  -3.22  -639.695413    3      1      
iter:   8  00:16:56  -3.84  -3.44  -639.693425    3      1      
iter:   9  00:20:07  -3.87  -3.13  -639.710081    3      1      
iter:  10  00:23:18  -4.33  -3.10  -639.696117    3      1      
iter:  11  00:26:30  -4.63  -3.51  -639.693507    3      1      
iter:  12  00:29:42  -4.99  -3.74  -639.692900    3      1      
iter:  13  00:32:53  -5.16  -3.92  -639.692295    2      1      
iter:  14  00:36:03  -5.37  -3.96  -639.693337    2      1      
iter:  15  00:39:10  -5.78  -4.15  -639.692304    2      1      
iter:  16  00:42:16  -5.94  -4.04  -639.693774    2      1      
iter:  17  00:45:22  -6.02  -4.04  -639.693614    2      1      
iter:  18  00:48:28  -6.21  -4.12  -639.693403    2      1      
iter:  19  00:51:35  -6.52  -4.31  -639.693251    2      1      
iter:  20  00:54:38  -6.56  -4.49  -639.692762    2      1      
iter:  21  00:57:43  -7.26  -4.64  -639.693076    2      1      
iter:  22  01:00:48  -7.19  -4.77  -639.692834    2      1      
iter:  23  01:03:43  -7.33  -4.80  -639.692905    2      1      
iter:  24  01:06:36  -7.59  -4.98  -639.692921    2      1      

Converged after 24 iterations.

Dipole moment: (-59.227883, -41.759264, -0.584340) |e|*Ang

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

Kinetic:       +233.763927
Potential:     -439.744654
External:        +0.000000
XC:            -446.360264
Entropy (-ST):   -1.273707
Local:          +13.284923
--------------------------
Free energy:   -640.329775
Extrapolated:  -639.692921

Fermi level: -5.41840

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.30245    0.05306
  0   322     -5.29117    0.04864
  0   323     -5.23491    0.03059
  0   324     -5.15993    0.01558

  1   321     -5.52176    0.32783
  1   322     -5.50783    0.31545
  1   323     -5.46792    0.27614
  1   324     -5.45111    0.25825



Forces in eV/Ang:
  0 O    -0.00000    0.00114    0.78668
  1 Mo   -0.00000    0.00476   -3.10424
  2 Mo   -0.00000    0.00161    2.37116
  3 O     2.47623    0.00211   -0.42353
  4 O    -2.47623    0.00211   -0.42353
  5 O     0.00000   -0.00965    2.35835
  6 O    -0.00000    0.00188   -3.06088
  7 Mo    0.00000   -0.20839   -0.12509
  8 Mo   -0.00000    0.03783   -0.27665
  9 O     2.62530    0.00295   -0.21863
 10 O    -2.62530    0.00295   -0.21863
 11 O     0.00000   -0.02684    2.07152
 12 O    -0.00000    0.00633   -0.07900
 13 Mo   -0.00000    0.13949    0.21890
 14 Mo   -0.00000    0.02827    0.04201
 15 O     0.01110    0.01133   -0.02733
 16 O    -0.01110    0.01133   -0.02733
 17 O     0.00000   -0.24425   -1.70339
 18 O     0.00000   -0.02474    0.00177
 19 Mo    0.00000   -0.11964    0.10847
 20 Mo   -0.00000    0.59781    1.30084
 21 O     0.11083   -0.36106   -0.21206
 22 O    -0.11083   -0.36106   -0.21206
 23 O     0.00000   -0.10842    0.12735
 24 O     0.00000   -0.00320    0.79327
 25 Mo    0.00000   -0.01258   -3.11685
 26 Mo   -0.00000    0.00212    2.34639
 27 O     2.47797   -0.00211   -0.42545
 28 O    -2.47797   -0.00211   -0.42545
 29 O    -0.00000    0.01674    2.34357
 30 O     0.00000   -0.02364   -3.00388
 31 Mo   -0.00000    0.24072   -0.06716
 32 Mo    0.00000   -0.04382   -0.32458
 33 O     2.62702   -0.01051   -0.24276
 34 O    -2.62702   -0.01051   -0.24276
 35 O    -0.00000    0.06453    2.25921
 36 O     0.00000   -0.01803   -0.04401
 37 Mo    0.00000   -0.03930    0.08710
 38 Mo    0.00000   -0.02148   -0.02861
 39 O    -0.02006   -0.00410   -0.01311
 40 O     0.02006   -0.00410   -0.01311
 41 O     0.00000   -0.24853    0.63231
 42 O    -0.00000    0.02037   -0.02078
 43 Mo   -0.00000    0.22304   -0.17675
 44 Mo   -0.00000    1.16302   -1.64243
 45 O     0.21971    0.49014    0.18015
 46 O    -0.21971    0.49014    0.18015
 47 O     0.00000   -0.27179    0.25348
 48 O     0.00000   -0.00019    0.79056
 49 Mo   -0.00000    0.01038   -3.10000
 50 Mo    0.00000   -0.00373    2.34040
 51 O     2.46316   -0.00031   -0.42729
 52 O    -2.46316   -0.00031   -0.42729
 53 O     0.00000   -0.01138    2.34725
 54 O    -0.00000    0.02338   -3.00230
 55 Mo    0.00000   -0.02133    0.14156
 56 Mo   -0.00000    0.01337   -0.35156
 57 O     2.61206    0.00929   -0.24783
 58 O    -2.61206    0.00929   -0.24783
 59 O     0.00000   -0.08033    2.38923
 60 O     0.00000   -0.04768   -0.08575
 61 Mo    0.00000   -0.07327    0.25100
 62 Mo    0.00000   -0.00215    0.00785
 63 O    -0.05414    0.00945    0.00146
 64 O     0.05414    0.00945    0.00146
 65 O    -0.00000    0.06263   -0.00017
 66 O     0.00000   -0.01739   -0.02430
 67 Mo   -0.00000    0.16798   -0.32455
 68 Mo    0.00000   -0.13794    0.09582
 69 O     0.05776   -0.19164    0.19876
 70 O    -0.05776   -0.19164    0.19876
 71 O    -0.00000    0.14171    0.19146
 72 O     0.00000   -2.12827    0.57414
 73 N    -0.00000    3.48246   -0.96931
 74 O     0.00000   -0.09674   -0.78807
 75 N     0.00000   -2.38516    2.44968

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.456731   24.245309    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.799898   25.672068    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.102558   25.269922    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.847415   25.058813    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:13:28  -1.80   +inf  -639.773028    3      1      
iter:   2  01:16:39  -2.46  -2.81  -639.992449    3      1      
iter:   3  01:19:50  -2.66  -2.39  -640.287291    3      1      
iter:   4  01:23:01  -2.74  -2.18  -639.773384    3      1      
iter:   5  01:26:11  -2.90  -2.59  -639.697154    3      1      
iter:   6  01:29:21  -3.51  -3.10  -639.683098    3      1      
iter:   7  01:32:31  -3.89  -3.26  -639.683306    3      1      
iter:   8  01:35:41  -3.90  -3.48  -639.680611    3      1      
iter:   9  01:38:50  -3.98  -3.49  -639.680979    2      1      
iter:  10  01:41:59  -4.32  -3.72  -639.681587    3      1      
iter:  11  01:45:09  -4.94  -3.83  -639.680205    3      1      
iter:  12  01:48:18  -5.05  -3.72  -639.683817    3      1      
iter:  13  01:51:28  -5.29  -3.65  -639.680402    2      1      
iter:  14  01:54:37  -5.72  -4.04  -639.680497    2      1      
iter:  15  01:57:47  -5.88  -4.18  -639.680132    2      1      
iter:  16  02:00:57  -5.89  -4.12  -639.680474    2      1      
iter:  17  02:04:06  -6.11  -4.35  -639.680840    2      1      
iter:  18  02:07:17  -6.60  -4.80  -639.680882    2      1      
iter:  19  02:10:26  -6.74  -4.81  -639.680884    2      1      
iter:  20  02:13:34  -7.04  -4.90  -639.680666    2      1      
iter:  21  02:16:44  -7.43  -4.75  -639.680904    2      1      

Converged after 21 iterations.

Dipole moment: (-59.228156, -41.774251, -0.656902) |e|*Ang

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

Kinetic:       +234.231571
Potential:     -440.225812
External:        +0.000000
XC:            -446.326323
Entropy (-ST):   -1.279136
Local:          +13.279228
--------------------------
Free energy:   -640.320472
Extrapolated:  -639.680904

Fermi level: -5.48821

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.37144    0.05273
  0   322     -5.36069    0.04853
  0   323     -5.30353    0.03028
  0   324     -5.22968    0.01558

  1   321     -5.59102    0.32735
  1   322     -5.57571    0.31368
  1   323     -5.53528    0.27358
  1   324     -5.52136    0.25872



Forces in eV/Ang:
  0 O    -0.00000    0.00101    0.79090
  1 Mo   -0.00000    0.00372   -3.10729
  2 Mo   -0.00000    0.00173    2.36999
  3 O     2.47522    0.00204   -0.42381
  4 O    -2.47522    0.00204   -0.42381
  5 O     0.00000   -0.01001    2.35584
  6 O    -0.00000    0.00187   -3.06219
  7 Mo    0.00000   -0.20831   -0.12572
  8 Mo   -0.00000    0.03860   -0.27158
  9 O     2.62482    0.00267   -0.21920
 10 O    -2.62482    0.00267   -0.21920
 11 O     0.00000   -0.02685    2.07233
 12 O    -0.00000    0.00442   -0.08654
 13 Mo   -0.00000    0.15653    0.22996
 14 Mo   -0.00000    0.02812    0.04072
 15 O     0.01098    0.01015   -0.02863
 16 O    -0.01098    0.01015   -0.02863
 17 O     0.00000   -0.26157   -1.78580
 18 O     0.00000   -0.02580    0.00087
 19 Mo    0.00000   -0.12974    0.12285
 20 Mo   -0.00000    0.60278    0.94899
 21 O     0.14455   -0.38777   -0.22864
 22 O    -0.14455   -0.38777   -0.22864
 23 O     0.00000   -0.10801    0.10721
 24 O     0.00000   -0.00348    0.79663
 25 Mo    0.00000   -0.01068   -3.11988
 26 Mo   -0.00000    0.00203    2.34491
 27 O     2.47697   -0.00207   -0.42575
 28 O    -2.47697   -0.00207   -0.42575
 29 O    -0.00000    0.01648    2.34250
 30 O     0.00000   -0.02352   -3.00498
 31 Mo   -0.00000    0.24075   -0.06760
 32 Mo    0.00000   -0.04421   -0.32128
 33 O     2.62746   -0.01065   -0.24330
 34 O    -2.62746   -0.01065   -0.24330
 35 O    -0.00000    0.06470    2.25958
 36 O     0.00000   -0.01648   -0.05174
 37 Mo    0.00000   -0.03653    0.09958
 38 Mo    0.00000   -0.02264   -0.02833
 39 O    -0.02100   -0.00320   -0.01371
 40 O     0.02100   -0.00320   -0.01371
 41 O     0.00000   -0.28287    0.58386
 42 O    -0.00000    0.01913   -0.02669
 43 Mo   -0.00000    0.23403   -0.15345
 44 Mo   -0.00000    1.17205   -1.50837
 45 O     0.21846    0.47664    0.19569
 46 O    -0.21846    0.47664    0.19569
 47 O     0.00000   -0.25520    0.22753
 48 O     0.00000    0.00023    0.79449
 49 Mo   -0.00000    0.00942   -3.10243
 50 Mo    0.00000   -0.00378    2.33889
 51 O     2.46227   -0.00028   -0.42757
 52 O    -2.46227   -0.00028   -0.42757
 53 O     0.00000   -0.01083    2.34508
 54 O    -0.00000    0.02329   -3.00350
 55 Mo    0.00000   -0.02148    0.14107
 56 Mo   -0.00000    0.01395   -0.34826
 57 O     2.61202    0.00918   -0.24852
 58 O    -2.61202    0.00918   -0.24852
 59 O     0.00000   -0.08043    2.38979
 60 O     0.00000   -0.05492   -0.08997
 61 Mo    0.00000   -0.06518    0.24040
 62 Mo    0.00000   -0.00085    0.00851
 63 O    -0.05378    0.00938    0.00173
 64 O     0.05378    0.00938    0.00173
 65 O    -0.00000    0.05234    0.00496
 66 O     0.00000   -0.02030   -0.02936
 67 Mo   -0.00000    0.15942   -0.27672
 68 Mo    0.00000   -0.12232    0.12890
 69 O     0.04333   -0.20285    0.19603
 70 O    -0.04333   -0.20285    0.19603
 71 O    -0.00000    0.13297    0.17073
 72 O     0.00000   -1.78021    1.10867
 73 N    -0.00000    2.78384   -0.85504
 74 O     0.00000   -0.20869   -0.87355
 75 N     0.00000   -1.78854    2.28605

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.430317   24.241178    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.821210   25.638219    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.117844   25.300670    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.867319   25.025778    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:36:02  -1.87   +inf  -639.753304    3      1      
iter:   2  02:39:12  -2.44  -2.66  -640.807394    3      1      
iter:   3  02:42:23  -2.69  -2.09  -639.867334    3      1      
iter:   4  02:45:35  -2.76  -2.40  -639.727906    3      1      
iter:   5  02:48:44  -3.08  -2.70  -639.673295    3      1      
iter:   6  02:51:55  -3.58  -3.12  -639.661344    3      1      
iter:   7  02:55:06  -3.94  -3.32  -639.660843    2      1      
iter:   8  02:58:16  -3.99  -3.47  -639.661441    3      1      
iter:   9  03:01:27  -4.09  -3.47  -639.656546    3      1      
iter:  10  03:04:38  -4.40  -3.51  -639.663177    3      1      
iter:  11  03:07:49  -4.62  -3.41  -639.660804    3      1      
iter:  12  03:11:00  -5.17  -3.58  -639.658903    3      1      
iter:  13  03:14:12  -5.31  -3.90  -639.658209    2      1      
iter:  14  03:17:24  -5.38  -4.14  -639.658182    2      1      
iter:  15  03:20:35  -5.78  -4.23  -639.657807    2      1      
iter:  16  03:23:47  -6.14  -4.10  -639.658709    2      1      
iter:  17  03:26:59  -6.44  -4.23  -639.658261    2      1      
iter:  18  03:30:11  -6.51  -4.57  -639.658398    2      1      
iter:  19  03:33:23  -6.54  -4.62  -639.658500    2      1      
iter:  20  03:36:34  -7.01  -4.66  -639.658441    2      1      
iter:  21  03:39:45  -7.14  -4.86  -639.658235    2      1      
iter:  22  03:42:54  -7.65  -4.83  -639.658448    2      1      

Converged after 22 iterations.

Dipole moment: (-59.228476, -41.785954, -0.723519) |e|*Ang

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

Kinetic:       +234.468223
Potential:     -440.499259
External:        +0.000000
XC:            -446.263495
Entropy (-ST):   -1.286398
Local:          +13.279283
--------------------------
Free energy:   -640.301647
Extrapolated:  -639.658448

Fermi level: -5.55213

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.43441    0.05234
  0   322     -5.42470    0.04856
  0   323     -5.36653    0.03004
  0   324     -5.29377    0.01560

  1   321     -5.65448    0.32696
  1   322     -5.63791    0.31209
  1   323     -5.59707    0.27133
  1   324     -5.58564    0.25911



Forces in eV/Ang:
  0 O    -0.00000    0.00091    0.79418
  1 Mo   -0.00000    0.00265   -3.10949
  2 Mo   -0.00000    0.00177    2.37113
  3 O     2.47480    0.00199   -0.42303
  4 O    -2.47480    0.00199   -0.42303
  5 O     0.00000   -0.01031    2.35432
  6 O    -0.00000    0.00174   -3.06289
  7 Mo    0.00000   -0.20824   -0.12616
  8 Mo   -0.00000    0.03963   -0.26736
  9 O     2.62389    0.00255   -0.21928
 10 O    -2.62389    0.00255   -0.21928
 11 O     0.00000   -0.02676    2.07253
 12 O    -0.00000    0.00351   -0.09217
 13 Mo   -0.00000    0.17139    0.24019
 14 Mo   -0.00000    0.02790    0.04002
 15 O     0.01074    0.00958   -0.02933
 16 O    -0.01074    0.00958   -0.02933
 17 O     0.00000   -0.27914   -1.84648
 18 O     0.00000   -0.02673    0.00044
 19 Mo    0.00000   -0.14136    0.13155
 20 Mo   -0.00000    0.60087    0.72769
 21 O     0.17668   -0.41157   -0.24663
 22 O    -0.17668   -0.41157   -0.24663
 23 O     0.00000   -0.10498    0.08563
 24 O     0.00000   -0.00377    0.79904
 25 Mo    0.00000   -0.00878   -3.12210
 26 Mo   -0.00000    0.00196    2.34563
 27 O     2.47652   -0.00201   -0.42500
 28 O    -2.47652   -0.00201   -0.42500
 29 O    -0.00000    0.01605    2.34209
 30 O     0.00000   -0.02347   -3.00525
 31 Mo   -0.00000    0.24076   -0.06792
 32 Mo    0.00000   -0.04454   -0.31841
 33 O     2.62782   -0.01087   -0.24341
 34 O    -2.62782   -0.01087   -0.24341
 35 O    -0.00000    0.06503    2.25962
 36 O     0.00000   -0.01513   -0.05820
 37 Mo    0.00000   -0.03085    0.11083
 38 Mo    0.00000   -0.02326   -0.02869
 39 O    -0.02200   -0.00265   -0.01341
 40 O     0.02200   -0.00265   -0.01341
 41 O     0.00000   -0.30359    0.53191
 42 O    -0.00000    0.01699   -0.03051
 43 Mo   -0.00000    0.24287   -0.13270
 44 Mo   -0.00000    1.17112   -1.41576
 45 O     0.20635    0.46685    0.21207
 46 O    -0.20635    0.46685    0.21207
 47 O     0.00000   -0.24109    0.20419
 48 O    -0.00000    0.00062    0.79739
 49 Mo   -0.00000    0.00864   -3.10400
 50 Mo    0.00000   -0.00377    2.33960
 51 O     2.46190   -0.00029   -0.42679
 52 O    -2.46190   -0.00029   -0.42679
 53 O     0.00000   -0.01031    2.34383
 54 O    -0.00000    0.02319   -3.00382
 55 Mo    0.00000   -0.02162    0.14107
 56 Mo   -0.00000    0.01436   -0.34503
 57 O     2.61169    0.00898   -0.24881
 58 O    -2.61169    0.00898   -0.24881
 59 O     0.00000   -0.08059    2.38979
 60 O     0.00000   -0.06082   -0.09359
 61 Mo    0.00000   -0.05797    0.22637
 62 Mo    0.00000   -0.00019    0.01096
 63 O    -0.05341    0.00900    0.00234
 64 O     0.05341    0.00900    0.00234
 65 O    -0.00000    0.04134    0.01022
 66 O     0.00000   -0.02339   -0.03508
 67 Mo   -0.00000    0.15543   -0.23540
 68 Mo    0.00000   -0.10347    0.15695
 69 O     0.02844   -0.21475    0.19660
 70 O    -0.02844   -0.21475    0.19660
 71 O    -0.00000    0.12405    0.14977
 72 O     0.00000   -1.52138    1.46504
 73 N    -0.00000    2.31712   -0.70381
 74 O     0.00000   -0.21518   -1.00169
 75 N     0.00000   -1.42446    2.04574

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.405422   24.239767    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.843440   25.604965    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.133164   25.328706    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.888893   24.994252    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:49:48  -1.91   +inf  -639.709614    3      1      
iter:   2  03:53:00  -2.50  -2.70  -640.541227    3      1      
iter:   3  03:56:13  -2.73  -2.14  -639.861371    3      1      
iter:   4  03:59:25  -2.79  -2.37  -639.709470    3      1      
iter:   5  04:02:35  -3.03  -2.68  -639.642979    3      1      
iter:   6  04:05:46  -3.58  -3.10  -639.631356    3      1      
iter:   7  04:08:56  -4.08  -3.27  -639.630959    3      1      
iter:   8  04:12:07  -4.08  -3.49  -639.630879    3      1      
iter:   9  04:15:18  -4.19  -3.45  -639.627545    3      1      
iter:  10  04:18:29  -4.34  -3.74  -639.632925    3      1      
iter:  11  04:21:41  -4.67  -3.40  -639.628076    2      1      
iter:  12  04:24:51  -5.11  -3.83  -639.627408    3      1      
iter:  13  04:28:02  -5.42  -3.79  -639.627288    3      1      
iter:  14  04:31:14  -5.52  -4.16  -639.627042    2      1      
iter:  15  04:34:25  -5.95  -4.09  -639.627030    2      1      
iter:  16  04:37:37  -6.19  -4.20  -639.627710    2      1      
iter:  17  04:40:49  -6.44  -4.30  -639.626743    2      1      
iter:  18  04:44:01  -6.60  -4.11  -639.627240    2      1      
iter:  19  04:47:12  -6.40  -4.41  -639.627303    2      1      
iter:  20  04:50:24  -6.67  -4.72  -639.627485    2      1      
iter:  21  04:53:35  -7.08  -4.86  -639.627319    2      1      
iter:  22  04:56:46  -7.39  -4.95  -639.627464    2      1      
iter:  23  04:59:39  -7.77  -4.97  -639.627367    2      1      

Converged after 23 iterations.

Dipole moment: (-59.228840, -41.797319, -0.789016) |e|*Ang

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

Kinetic:       +234.431154
Potential:     -440.545920
External:        +0.000000
XC:            -446.148708
Entropy (-ST):   -1.295490
Local:          +13.283851
--------------------------
Free energy:   -640.275112
Extrapolated:  -639.627367

Fermi level: -5.61478

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.49601    0.05193
  0   322     -5.48770    0.04870
  0   323     -5.42858    0.02988
  0   324     -5.36776    0.01733

  1   321     -5.71694    0.32679
  1   322     -5.69872    0.31037
  1   323     -5.65782    0.26932
  1   324     -5.64847    0.25930



Forces in eV/Ang:
  0 O    -0.00000    0.00085    0.79657
  1 Mo   -0.00000    0.00159   -3.11099
  2 Mo   -0.00000    0.00177    2.37149
  3 O     2.47532    0.00195   -0.42264
  4 O    -2.47532    0.00195   -0.42264
  5 O     0.00000   -0.01055    2.35371
  6 O    -0.00000    0.00155   -3.06313
  7 Mo    0.00000   -0.20812   -0.12582
  8 Mo   -0.00000    0.04078   -0.26382
  9 O     2.62290    0.00253   -0.21921
 10 O    -2.62290    0.00253   -0.21921
 11 O     0.00000   -0.02664    2.07309
 12 O    -0.00000    0.00294   -0.09569
 13 Mo   -0.00000    0.18326    0.25011
 14 Mo   -0.00000    0.02748    0.03958
 15 O     0.01043    0.00921   -0.02937
 16 O    -0.01043    0.00921   -0.02937
 17 O     0.00000   -0.29620   -1.88750
 18 O     0.00000   -0.02748    0.00101
 19 Mo    0.00000   -0.15221    0.13941
 20 Mo   -0.00000    0.58225    0.62142
 21 O     0.20803   -0.43186   -0.26391
 22 O    -0.20803   -0.43186   -0.26391
 23 O     0.00000   -0.09935    0.06325
 24 O     0.00000   -0.00405    0.80065
 25 Mo    0.00000   -0.00696   -3.12367
 26 Mo   -0.00000    0.00198    2.34559
 27 O     2.47698   -0.00195   -0.42466
 28 O    -2.47698   -0.00195   -0.42466
 29 O    -0.00000    0.01555    2.34204
 30 O     0.00000   -0.02351   -3.00501
 31 Mo   -0.00000    0.24071   -0.06754
 32 Mo    0.00000   -0.04492   -0.31566
 33 O     2.62837   -0.01110   -0.24343
 34 O    -2.62837   -0.01110   -0.24343
 35 O    -0.00000    0.06549    2.26027
 36 O     0.00000   -0.01397   -0.06339
 37 Mo    0.00000   -0.02219    0.12121
 38 Mo    0.00000   -0.02365   -0.02937
 39 O    -0.02275   -0.00215   -0.01238
 40 O     0.02275   -0.00215   -0.01238
 41 O     0.00000   -0.30977    0.47524
 42 O    -0.00000    0.01349   -0.03378
 43 Mo   -0.00000    0.24808   -0.10922
 44 Mo   -0.00000    1.15814   -1.34417
 45 O     0.18409    0.45956    0.22962
 46 O    -0.18409    0.45956    0.22962
 47 O     0.00000   -0.22972    0.18450
 48 O    -0.00000    0.00096    0.79938
 49 Mo   -0.00000    0.00808   -3.10495
 50 Mo    0.00000   -0.00377    2.33959
 51 O     2.46246   -0.00032   -0.42641
 52 O    -2.46246   -0.00032   -0.42641
 53 O     0.00000   -0.00991    2.34328
 54 O    -0.00000    0.02315   -3.00370
 55 Mo    0.00000   -0.02177    0.14177
 56 Mo   -0.00000    0.01474   -0.34135
 57 O     2.61132    0.00872   -0.24895
 58 O    -2.61132    0.00872   -0.24895
 59 O     0.00000   -0.08078    2.39019
 60 O     0.00000   -0.06476   -0.09701
 61 Mo    0.00000   -0.05283    0.21211
 62 Mo    0.00000    0.00025    0.01520
 63 O    -0.05380    0.00846    0.00336
 64 O     0.05380    0.00846    0.00336
 65 O    -0.00000    0.02973    0.01638
 66 O     0.00000   -0.02597   -0.04265
 67 Mo   -0.00000    0.15463   -0.19331
 68 Mo    0.00000   -0.08422    0.18349
 69 O     0.01267   -0.22551    0.19881
 70 O    -0.01267   -0.22551    0.19881
 71 O    -0.00000    0.11576    0.13041
 72 O     0.00000   -1.24016    1.65704
 73 N    -0.00000    1.80295   -0.41078
 74 O     0.00000   -0.20940   -1.10305
 75 N     0.00000   -1.03788    1.83024

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.382409   24.239955    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.867572   25.573064    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.149141   25.354077    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.912881   24.964271    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:06:33  -1.94   +inf  -639.650060    3      1      
iter:   2  05:09:45  -2.67  -3.07  -639.615768    3      1      
iter:   3  05:12:57  -2.69  -3.12  -639.717171    3      1      
iter:   4  05:16:07  -3.08  -2.58  -639.624544    3      1      
iter:   5  05:19:20  -3.27  -2.74  -639.609361    3      1      
iter:   6  05:22:31  -3.77  -3.00  -639.591266    3      1      
iter:   7  05:25:42  -4.04  -3.31  -639.591110    2      1      
iter:   8  05:28:53  -4.09  -3.23  -639.595262    3      1      
iter:   9  05:32:04  -4.15  -3.31  -639.588998    3      1      
iter:  10  05:35:15  -4.63  -3.89  -639.590242    2      1      
iter:  11  05:38:25  -5.09  -4.04  -639.589145    2      1      
iter:  12  05:41:36  -5.36  -3.91  -639.589596    3      1      
iter:  13  05:44:46  -5.68  -4.03  -639.589641    2      1      
iter:  14  05:47:57  -6.00  -4.24  -639.589455    2      1      
iter:  15  05:51:08  -6.09  -4.14  -639.590143    3      1      
iter:  16  05:54:18  -6.21  -4.18  -639.589873    2      1      
iter:  17  05:57:29  -6.49  -4.39  -639.590154    2      1      
iter:  18  06:00:41  -6.77  -4.33  -639.589708    2      1      
iter:  19  06:03:52  -7.20  -5.00  -639.589674    2      1      
iter:  20  06:07:03  -7.61  -4.98  -639.589799    2      1      

Converged after 20 iterations.

Dipole moment: (-59.229215, -41.809250, -0.850672) |e|*Ang

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

Kinetic:       +234.230028
Potential:     -440.445295
External:        +0.000000
XC:            -446.005995
Entropy (-ST):   -1.305719
Local:          +13.284323
--------------------------
Free energy:   -640.242659
Extrapolated:  -639.589799

Fermi level: -5.67450

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.55477    0.05155
  0   322     -5.54717    0.04860
  0   323     -5.48752    0.02968
  0   324     -5.44371    0.02010

  1   321     -5.77614    0.32634
  1   322     -5.75686    0.30888
  1   323     -5.71597    0.26765
  1   324     -5.70757    0.25863



Forces in eV/Ang:
  0 O    -0.00000    0.00083    0.79899
  1 Mo    0.00000    0.00067   -3.11346
  2 Mo   -0.00000    0.00170    2.37025
  3 O     2.47435    0.00195   -0.42270
  4 O    -2.47435    0.00195   -0.42270
  5 O     0.00000   -0.01069    2.35262
  6 O    -0.00000    0.00129   -3.06429
  7 Mo    0.00000   -0.20811   -0.12643
  8 Mo   -0.00000    0.04199   -0.26153
  9 O     2.62148    0.00260   -0.21955
 10 O    -2.62148    0.00260   -0.21955
 11 O     0.00000   -0.02643    2.07344
 12 O    -0.00000    0.00283   -0.09861
 13 Mo   -0.00000    0.19224    0.25764
 14 Mo   -0.00000    0.02694    0.03816
 15 O     0.01039    0.00943   -0.03005
 16 O    -0.01039    0.00943   -0.03005
 17 O     0.00000   -0.31260   -1.91567
 18 O     0.00000   -0.02798    0.00095
 19 Mo    0.00000   -0.16429    0.14496
 20 Mo   -0.00000    0.54171    0.60706
 21 O     0.23684   -0.44847   -0.27969
 22 O    -0.23684   -0.44847   -0.27969
 23 O     0.00000   -0.09189    0.04169
 24 O     0.00000   -0.00429    0.80251
 25 Mo    0.00000   -0.00544   -3.12626
 26 Mo   -0.00000    0.00202    2.34396
 27 O     2.47594   -0.00189   -0.42477
 28 O    -2.47594   -0.00189   -0.42477
 29 O    -0.00000    0.01496    2.34105
 30 O     0.00000   -0.02353   -3.00565
 31 Mo   -0.00000    0.24074   -0.06818
 32 Mo    0.00000   -0.04524   -0.31358
 33 O     2.62863   -0.01134   -0.24388
 34 O    -2.62863   -0.01134   -0.24388
 35 O    -0.00000    0.06596    2.26057
 36 O     0.00000   -0.01328   -0.06821
 37 Mo    0.00000   -0.01125    0.12846
 38 Mo    0.00000   -0.02361   -0.03220
 39 O    -0.02293   -0.00192   -0.01171
 40 O     0.02293   -0.00192   -0.01171
 41 O     0.00000   -0.30173    0.40996
 42 O    -0.00000    0.00903   -0.03473
 43 Mo   -0.00000    0.25208   -0.08654
 44 Mo   -0.00000    1.13500   -1.29270
 45 O     0.15283    0.45523    0.24824
 46 O    -0.15283    0.45523    0.24824
 47 O     0.00000   -0.22086    0.16432
 48 O    -0.00000    0.00123    0.80148
 49 Mo   -0.00000    0.00779   -3.10694
 50 Mo    0.00000   -0.00370    2.33803
 51 O     2.46152   -0.00037   -0.42649
 52 O    -2.46152   -0.00037   -0.42649
 53 O     0.00000   -0.00966    2.34207
 54 O    -0.00000    0.02303   -3.00447
 55 Mo    0.00000   -0.02191    0.14153
 56 Mo   -0.00000    0.01502   -0.33781
 57 O     2.61053    0.00842   -0.24956
 58 O    -2.61053    0.00842   -0.24956
 59 O     0.00000   -0.08091    2.39004
 60 O     0.00000   -0.06640   -0.10141
 61 Mo    0.00000   -0.05101    0.19671
 62 Mo    0.00000    0.00021    0.01915
 63 O    -0.05372    0.00762    0.00401
 64 O     0.05372    0.00762    0.00401
 65 O    -0.00000    0.01850    0.02002
 66 O     0.00000   -0.02840   -0.05066
 67 Mo   -0.00000    0.15663   -0.15578
 68 Mo    0.00000   -0.06224    0.21303
 69 O     0.00211   -0.23483    0.19772
 70 O    -0.00211   -0.23483    0.19772
 71 O    -0.00000    0.10878    0.11010
 72 O     0.00000   -1.02511    1.75155
 73 N    -0.00000    1.37265   -0.35238
 74 O     0.00000   -0.22063   -1.16455
 75 N     0.00000   -0.71668    1.70017

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.358664   24.241127    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.890913   25.540580    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.163655   25.378697    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.937786   24.936586    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:23:20  -1.97   +inf  -639.631290    3      1      
iter:   2  06:26:30  -2.51  -2.68  -640.771837    3      1      
iter:   3  06:29:40  -2.74  -2.06  -639.768171    3      1      
iter:   4  06:32:47  -2.85  -2.39  -639.666872    2      1      
iter:   5  06:35:53  -3.04  -2.60  -639.560455    3      1      
iter:   6  06:38:56  -3.59  -3.11  -639.552248    3      1      
iter:   7  06:42:03  -4.11  -3.22  -639.549913    3      1      
iter:   8  06:45:08  -4.20  -3.50  -639.552084    3      1      
iter:   9  06:48:13  -4.28  -3.32  -639.547729    3      1      
iter:  10  06:51:17  -4.33  -3.59  -639.553363    3      1      
iter:  11  06:54:22  -4.68  -3.32  -639.547161    2      1      
iter:  12  06:57:25  -5.03  -3.81  -639.546125    3      1      
iter:  13  07:00:30  -5.37  -3.92  -639.546549    3      1      
iter:  14  07:03:34  -5.55  -4.00  -639.546414    3      1      
iter:  15  07:06:39  -6.04  -4.28  -639.545997    2      1      
iter:  16  07:09:44  -6.32  -4.09  -639.546442    2      1      
iter:  17  07:12:50  -6.77  -4.47  -639.546367    2      1      
iter:  18  07:15:56  -6.80  -4.55  -639.546337    2      1      
iter:  19  07:19:01  -6.54  -4.43  -639.546238    2      1      
iter:  20  07:22:04  -6.58  -4.43  -639.546399    2      1      
iter:  21  07:25:10  -6.69  -4.72  -639.546222    2      1      
iter:  22  07:28:16  -7.07  -4.50  -639.546401    2      1      
iter:  23  07:31:20  -7.59  -5.02  -639.546445    2      1      

Converged after 23 iterations.

Dipole moment: (-59.229585, -41.821705, -0.908998) |e|*Ang

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

Kinetic:       +234.050222
Potential:     -440.353101
External:        +0.000000
XC:            -445.871051
Entropy (-ST):   -1.317221
Local:          +13.286095
--------------------------
Free energy:   -640.205056
Extrapolated:  -639.546445

Fermi level: -5.73010

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.60945    0.05118
  0   322     -5.60311    0.04873
  0   323     -5.54277    0.02959
  0   324     -5.51872    0.02395

  1   321     -5.83174    0.32634
  1   322     -5.81057    0.30710
  1   323     -5.77002    0.26600
  1   324     -5.76260    0.25801



Forces in eV/Ang:
  0 O    -0.00000    0.00086    0.80161
  1 Mo    0.00000   -0.00001   -3.11455
  2 Mo   -0.00000    0.00158    2.37133
  3 O     2.47461    0.00200   -0.42231
  4 O    -2.47461    0.00200   -0.42231
  5 O     0.00000   -0.01080    2.35101
  6 O    -0.00000    0.00098   -3.06532
  7 Mo    0.00000   -0.20799   -0.12603
  8 Mo   -0.00000    0.04323   -0.25830
  9 O     2.62044    0.00272   -0.21961
 10 O    -2.62044    0.00272   -0.21961
 11 O     0.00000   -0.02610    2.07361
 12 O    -0.00000    0.00323   -0.10116
 13 Mo   -0.00000    0.19897    0.26650
 14 Mo   -0.00000    0.02641    0.03700
 15 O     0.01060    0.00922   -0.03026
 16 O    -0.01060    0.00922   -0.03026
 17 O     0.00000   -0.33096   -1.93257
 18 O     0.00000   -0.02843    0.00170
 19 Mo    0.00000   -0.17741    0.14950
 20 Mo   -0.00000    0.47591    0.65794
 21 O     0.26568   -0.46429   -0.29654
 22 O    -0.26568   -0.46429   -0.29654
 23 O     0.00000   -0.08185    0.02164
 24 O     0.00000   -0.00445    0.80474
 25 Mo    0.00000   -0.00428   -3.12752
 26 Mo   -0.00000    0.00217    2.34466
 27 O     2.47610   -0.00186   -0.42442
 28 O    -2.47610   -0.00186   -0.42442
 29 O    -0.00000    0.01443    2.33912
 30 O     0.00000   -0.02360   -3.00602
 31 Mo   -0.00000    0.24062   -0.06781
 32 Mo    0.00000   -0.04560   -0.31032
 33 O     2.62935   -0.01157   -0.24408
 34 O    -2.62935   -0.01157   -0.24408
 35 O    -0.00000    0.06619    2.26073
 36 O     0.00000   -0.01333   -0.07272
 37 Mo    0.00000    0.00212    0.13649
 38 Mo    0.00000   -0.02430   -0.03480
 39 O    -0.02281   -0.00135   -0.01048
 40 O     0.02281   -0.00135   -0.01048
 41 O     0.00000   -0.27753    0.34402
 42 O    -0.00000    0.00337   -0.03467
 43 Mo   -0.00000    0.25264   -0.06284
 44 Mo   -0.00000    1.09957   -1.25429
 45 O     0.11128    0.45359    0.26799
 46 O    -0.11128    0.45359    0.26799
 47 O     0.00000   -0.21361    0.14863
 48 O    -0.00000    0.00141    0.80382
 49 Mo   -0.00000    0.00772   -3.10772
 50 Mo    0.00000   -0.00369    2.33882
 51 O     2.46175   -0.00047   -0.42613
 52 O    -2.46175   -0.00047   -0.42613
 53 O     0.00000   -0.00958    2.34020
 54 O    -0.00000    0.02290   -3.00501
 55 Mo    0.00000   -0.02200    0.14196
 56 Mo   -0.00000    0.01520   -0.33241
 57 O     2.61003    0.00810   -0.24995
 58 O    -2.61003    0.00810   -0.24995
 59 O     0.00000   -0.08080    2.38958
 60 O     0.00000   -0.06565   -0.10721
 61 Mo    0.00000   -0.05218    0.18424
 62 Mo    0.00000    0.00062    0.02564
 63 O    -0.05364    0.00689    0.00504
 64 O     0.05364    0.00689    0.00504
 65 O    -0.00000    0.00698    0.02443
 66 O     0.00000   -0.03038   -0.06025
 67 Mo   -0.00000    0.16135   -0.11783
 68 Mo    0.00000   -0.03863    0.23881
 69 O    -0.00955   -0.24234    0.20147
 70 O     0.00955   -0.24234    0.20147
 71 O    -0.00000    0.10147    0.09239
 72 O     0.00000   -0.82915    1.70643
 73 N    -0.00000    0.95472   -0.16407
 74 O     0.00000   -0.20128   -1.31036
 75 N     0.00000   -0.46026    1.71614

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.335210   24.241646    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.915131   25.509219    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.178174   25.401021    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.965211   24.911234    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:46:02  -1.99   +inf  -639.544246    3      1      
iter:   2  07:49:13  -2.72  -3.14  -639.519375    3      1      
iter:   3  07:52:23  -2.90  -3.20  -639.592505    3      1      
iter:   4  07:55:33  -3.01  -2.57  -639.629341    3      1      
iter:   5  07:58:45  -3.27  -2.57  -639.507159    3      1      
iter:   6  08:01:55  -3.68  -3.11  -639.499254    3      1      
iter:   7  08:05:04  -4.18  -3.32  -639.498249    3      1      
iter:   8  08:08:15  -4.31  -3.27  -639.507798    3      1      
iter:   9  08:11:25  -4.28  -3.13  -639.500300    3      1      
iter:  10  08:14:37  -4.41  -3.39  -639.498034    3      1      
iter:  11  08:17:48  -4.94  -3.78  -639.498119    3      1      
iter:  12  08:20:58  -5.16  -3.65  -639.497421    3      1      
iter:  13  08:24:10  -5.67  -4.19  -639.496501    2      1      
iter:  14  08:27:20  -6.16  -4.04  -639.497217    2      1      
iter:  15  08:30:31  -6.24  -4.29  -639.497072    2      1      
iter:  16  08:33:41  -6.09  -4.31  -639.496727    2      1      
iter:  17  08:36:51  -6.39  -4.28  -639.496589    2      1      
iter:  18  08:40:01  -6.68  -4.28  -639.496863    2      1      
iter:  19  08:43:13  -6.96  -4.70  -639.496741    2      1      
iter:  20  08:46:24  -7.19  -4.64  -639.496845    2      1      
iter:  21  08:49:35  -7.93  -5.14  -639.496850    2      1      

Converged after 21 iterations.

Dipole moment: (-59.229997, -41.834944, -0.960166) |e|*Ang

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

Kinetic:       +233.987342
Potential:     -440.341721
External:        +0.000000
XC:            -445.760898
Entropy (-ST):   -1.329413
Local:          +13.283134
--------------------------
Free energy:   -640.161557
Extrapolated:  -639.496850

Fermi level: -5.77950

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.65812    0.05090
  0   322     -5.65262    0.04877
  0   323     -5.59169    0.02947
  0   324     -5.59124    0.02935

  1   321     -5.88096    0.32618
  1   322     -5.85812    0.30534
  1   323     -5.81793    0.26440
  1   324     -5.81096    0.25689



Forces in eV/Ang:
  0 O    -0.00000    0.00092    0.80298
  1 Mo    0.00000   -0.00031   -3.11607
  2 Mo   -0.00000    0.00138    2.37045
  3 O     2.47445    0.00206   -0.42220
  4 O    -2.47445    0.00206   -0.42220
  5 O     0.00000   -0.01082    2.35055
  6 O    -0.00000    0.00059   -3.06597
  7 Mo    0.00000   -0.20788   -0.12608
  8 Mo   -0.00000    0.04442   -0.25600
  9 O     2.61917    0.00286   -0.21991
 10 O    -2.61917    0.00286   -0.21991
 11 O     0.00000   -0.02569    2.07407
 12 O    -0.00000    0.00431   -0.10315
 13 Mo   -0.00000    0.20381    0.27580
 14 Mo   -0.00000    0.02558    0.03615
 15 O     0.01082    0.00948   -0.03069
 16 O    -0.01082    0.00948   -0.03069
 17 O     0.00000   -0.35130   -1.94681
 18 O     0.00000   -0.02860    0.00266
 19 Mo    0.00000   -0.19083    0.15068
 20 Mo   -0.00000    0.38902    0.73753
 21 O     0.29230   -0.48023   -0.31485
 22 O    -0.29230   -0.48023   -0.31485
 23 O     0.00000   -0.07007    0.00338
 24 O     0.00000   -0.00455    0.80606
 25 Mo    0.00000   -0.00364   -3.12926
 26 Mo   -0.00000    0.00234    2.34343
 27 O     2.47584   -0.00182   -0.42435
 28 O    -2.47584   -0.00182   -0.42435
 29 O    -0.00000    0.01393    2.33798
 30 O     0.00000   -0.02372   -3.00612
 31 Mo   -0.00000    0.24053   -0.06793
 32 Mo    0.00000   -0.04587   -0.30746
 33 O     2.62991   -0.01175   -0.24455
 34 O    -2.62991   -0.01175   -0.24455
 35 O    -0.00000    0.06653    2.26122
 36 O     0.00000   -0.01411   -0.07693
 37 Mo    0.00000    0.01607    0.14467
 38 Mo    0.00000   -0.02411   -0.03846
 39 O    -0.02235   -0.00106   -0.00926
 40 O     0.02235   -0.00106   -0.00926
 41 O     0.00000   -0.23526    0.27091
 42 O     0.00000   -0.00346   -0.03269
 43 Mo   -0.00000    0.25006   -0.04117
 44 Mo   -0.00000    1.04404   -1.22972
 45 O     0.06017    0.45596    0.28746
 46 O    -0.06017    0.45596    0.28746
 47 O     0.00000   -0.20989    0.13316
 48 O    -0.00000    0.00150    0.80510
 49 Mo   -0.00000    0.00790   -3.10914
 50 Mo    0.00000   -0.00362    2.33773
 51 O     2.46160   -0.00057   -0.42604
 52 O    -2.46160   -0.00057   -0.42604
 53 O     0.00000   -0.00966    2.33935
 54 O    -0.00000    0.02280   -3.00532
 55 Mo    0.00000   -0.02213    0.14205
 56 Mo   -0.00000    0.01520   -0.32671
 57 O     2.60930    0.00778   -0.25053
 58 O    -2.60930    0.00778   -0.25053
 59 O     0.00000   -0.08074    2.38922
 60 O     0.00000   -0.06253   -0.11471
 61 Mo    0.00000   -0.05720    0.17473
 62 Mo    0.00000    0.00029    0.03277
 63 O    -0.05380    0.00596    0.00594
 64 O     0.05380    0.00596    0.00594
 65 O     0.00000   -0.00452    0.02603
 66 O     0.00000   -0.03204   -0.07082
 67 Mo   -0.00000    0.16757   -0.08712
 68 Mo    0.00000   -0.01035    0.26316
 69 O    -0.01647   -0.24702    0.20128
 70 O     0.01647   -0.24702    0.20128
 71 O    -0.00000    0.09724    0.07484
 72 O     0.00000   -0.64105    1.63349
 73 N    -0.00000    0.65357   -0.07203
 74 O     0.00000   -0.09506   -1.36708
 75 N     0.00000   -0.26743    1.68943

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.313841   24.242098    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.938432   25.481046    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.191802   25.419220    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    3.993440   24.891390    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:59:36  -2.09   +inf  -639.487085    3      1      
iter:   2  09:02:46  -2.82  -3.18  -639.469227    3      1      
iter:   3  09:05:57  -3.08  -3.15  -639.566622    3      1      
iter:   4  09:09:08  -3.17  -2.53  -639.542173    3      1      
iter:   5  09:12:19  -3.37  -2.66  -639.464192    3      1      
iter:   6  09:15:30  -3.69  -3.07  -639.453163    3      1      
iter:   7  09:18:41  -4.27  -3.39  -639.452170    3      1      
iter:   8  09:21:51  -4.45  -3.33  -639.458858    3      1      
iter:   9  09:25:02  -4.56  -3.20  -639.456370    3      1      
iter:  10  09:28:14  -4.55  -3.29  -639.454402    3      1      
iter:  11  09:31:24  -4.99  -3.54  -639.452684    3      1      
iter:  12  09:34:34  -5.28  -3.61  -639.453418    3      1      
iter:  13  09:37:45  -5.20  -3.64  -639.450388    2      1      
iter:  14  09:40:56  -5.69  -3.64  -639.451259    2      1      
iter:  15  09:44:07  -5.91  -4.29  -639.451535    2      1      
iter:  16  09:47:18  -6.14  -4.48  -639.451377    2      1      
iter:  17  09:50:29  -6.52  -4.33  -639.451230    2      1      
iter:  18  09:53:40  -6.75  -4.54  -639.451239    2      1      
iter:  19  09:56:50  -6.66  -4.57  -639.451518    2      1      
iter:  20  10:00:01  -7.22  -4.69  -639.451251    2      1      
iter:  21  10:02:54  -7.30  -4.69  -639.451445    2      1      
iter:  22  10:05:46  -7.84  -4.82  -639.451404    2      1      

Converged after 22 iterations.

Dipole moment: (-59.230348, -41.847029, -0.998512) |e|*Ang

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

Kinetic:       +234.080647
Potential:     -440.446202
External:        +0.000000
XC:            -445.703579
Entropy (-ST):   -1.340417
Local:          +13.287939
--------------------------
Free energy:   -640.121613
Extrapolated:  -639.451404

Fermi level: -5.81641

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.69481    0.05081
  0   322     -5.68947    0.04875
  0   323     -5.65038    0.03549
  0   324     -5.62816    0.02936

  1   321     -5.91760    0.32595
  1   322     -5.89335    0.30372
  1   323     -5.85361    0.26308
  1   324     -5.84673    0.25565



Forces in eV/Ang:
  0 O    -0.00000    0.00101    0.80430
  1 Mo    0.00000   -0.00013   -3.11658
  2 Mo   -0.00000    0.00115    2.37042
  3 O     2.47401    0.00215   -0.42212
  4 O    -2.47401    0.00215   -0.42212
  5 O     0.00000   -0.01083    2.34925
  6 O     0.00000    0.00023   -3.06658
  7 Mo    0.00000   -0.20780   -0.12617
  8 Mo   -0.00000    0.04547   -0.25365
  9 O     2.61773    0.00304   -0.21992
 10 O    -2.61773    0.00304   -0.21992
 11 O     0.00000   -0.02525    2.07444
 12 O    -0.00000    0.00629   -0.10553
 13 Mo   -0.00000    0.20569    0.28491
 14 Mo   -0.00000    0.02480    0.03494
 15 O     0.01119    0.00966   -0.03107
 16 O    -0.01119    0.00966   -0.03107
 17 O     0.00000   -0.37343   -1.95416
 18 O     0.00000   -0.02868    0.00403
 19 Mo    0.00000   -0.20325    0.14852
 20 Mo   -0.00000    0.29132    0.86064
 21 O     0.31645   -0.49548   -0.33447
 22 O    -0.31645   -0.49548   -0.33447
 23 O     0.00000   -0.05695   -0.01052
 24 O     0.00000   -0.00454    0.80762
 25 Mo    0.00000   -0.00360   -3.13001
 26 Mo   -0.00000    0.00254    2.34312
 27 O     2.47531   -0.00179   -0.42430
 28 O    -2.47531   -0.00179   -0.42430
 29 O    -0.00000    0.01359    2.33575
 30 O     0.00000   -0.02382   -3.00629
 31 Mo   -0.00000    0.24044   -0.06803
 32 Mo    0.00000   -0.04607   -0.30424
 33 O     2.63018   -0.01188   -0.24471
 34 O    -2.63018   -0.01188   -0.24471
 35 O    -0.00000    0.06670    2.26165
 36 O     0.00000   -0.01602   -0.08085
 37 Mo   -0.00000    0.02883    0.15287
 38 Mo    0.00000   -0.02396   -0.04306
 39 O    -0.02163   -0.00076   -0.00812
 40 O     0.02163   -0.00076   -0.00812
 41 O     0.00000   -0.17916    0.20396
 42 O     0.00000   -0.01031   -0.02889
 43 Mo   -0.00000    0.24378   -0.02314
 44 Mo   -0.00000    0.97468   -1.21498
 45 O     0.00477    0.46083    0.30360
 46 O    -0.00477    0.46083    0.30360
 47 O     0.00000   -0.20895    0.12291
 48 O    -0.00000    0.00149    0.80655
 49 Mo   -0.00000    0.00819   -3.10981
 50 Mo    0.00000   -0.00354    2.33755
 51 O     2.46115   -0.00069   -0.42598
 52 O    -2.46115   -0.00069   -0.42598
 53 O     0.00000   -0.00989    2.33749
 54 O    -0.00000    0.02266   -3.00565
 55 Mo    0.00000   -0.02227    0.14199
 56 Mo   -0.00000    0.01501   -0.32006
 57 O     2.60833    0.00748   -0.25079
 58 O    -2.60833    0.00748   -0.25079
 59 O     0.00000   -0.08054    2.38869
 60 O     0.00000   -0.05731   -0.12381
 61 Mo    0.00000   -0.06503    0.17023
 62 Mo    0.00000   -0.00005    0.03955
 63 O    -0.05388    0.00514    0.00667
 64 O     0.05388    0.00514    0.00667
 65 O     0.00000   -0.01472    0.02537
 66 O     0.00000   -0.03328   -0.08055
 67 Mo   -0.00000    0.17457   -0.06434
 68 Mo   -0.00000    0.01623    0.28181
 69 O    -0.01992   -0.24802    0.20123
 70 O     0.01992   -0.24802    0.20123
 71 O    -0.00000    0.09510    0.06148
 72 O     0.00000   -0.52940    1.49005
 73 N    -0.00000    0.52995   -0.00154
 74 O     0.00000   -0.02964   -1.42564
 75 N     0.00000   -0.21303    1.69842

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.293757   24.242848    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.961147   25.458338    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.202144   25.432426    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.021311   24.877640    ( 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  10:16:00  -2.22   +inf  -639.474457    3      1      
iter:   2  10:19:10  -2.76  -2.81  -640.292908    3      1      
iter:   3  10:22:21  -2.94  -2.14  -639.705634    4      1      
iter:   4  10:25:31  -3.36  -2.34  -639.456366    3      1      
iter:   5  10:28:41  -3.49  -2.86  -639.432811    3      1      
iter:   6  10:31:53  -3.76  -3.08  -639.418998    3      1      
iter:   7  10:35:04  -4.20  -3.48  -639.420428    3      1      
iter:   8  10:38:14  -4.56  -3.57  -639.425567    2      1      
iter:   9  10:41:25  -4.42  -3.27  -639.418385    3      1      
iter:  10  10:44:35  -4.87  -3.51  -639.419527    3      1      
iter:  11  10:47:48  -5.18  -3.84  -639.418044    3      1      
iter:  12  10:51:00  -5.53  -3.87  -639.419695    3      1      
iter:  13  10:54:11  -5.63  -3.87  -639.418507    2      1      
iter:  14  10:57:22  -5.73  -4.36  -639.418337    2      1      
iter:  15  11:00:34  -6.56  -4.12  -639.418724    2      1      
iter:  16  11:03:44  -6.65  -4.54  -639.418503    2      1      
iter:  17  11:06:56  -6.90  -4.47  -639.418538    2      1      
iter:  18  11:10:07  -6.93  -4.73  -639.418919    2      1      
iter:  19  11:13:19  -6.88  -4.40  -639.418425    2      1      
iter:  20  11:16:30  -7.02  -4.58  -639.418515    2      1      
iter:  21  11:19:23  -7.46  -4.54  -639.418545    2      1      

Converged after 21 iterations.

Dipole moment: (-59.230634, -41.856074, -1.023869) |e|*Ang

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

Kinetic:       +234.411825
Potential:     -440.713268
External:        +0.000000
XC:            -445.737666
Entropy (-ST):   -1.349493
Local:          +13.295310
--------------------------
Free energy:   -640.093291
Extrapolated:  -639.418545

Fermi level: -5.84027

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.71912    0.05099
  0   322     -5.71379    0.04892
  0   323     -5.69045    0.04060
  0   324     -5.65196    0.02934

  1   321     -5.94154    0.32602
  1   322     -5.91553    0.30211
  1   323     -5.87640    0.26194
  1   324     -5.87001    0.25503



Forces in eV/Ang:
  0 O    -0.00000    0.00107    0.80483
  1 Mo    0.00000    0.00052   -3.11561
  2 Mo   -0.00000    0.00092    2.37173
  3 O     2.47466    0.00226   -0.42141
  4 O    -2.47466    0.00226   -0.42141
  5 O     0.00000   -0.01091    2.34862
  6 O     0.00000   -0.00009   -3.06625
  7 Mo    0.00000   -0.20766   -0.12505
  8 Mo   -0.00000    0.04630   -0.25052
  9 O     2.61669    0.00322   -0.21934
 10 O    -2.61669    0.00322   -0.21934
 11 O     0.00000   -0.02480    2.07410
 12 O    -0.00000    0.00915   -0.10854
 13 Mo   -0.00000    0.20542    0.29517
 14 Mo   -0.00000    0.02411    0.03457
 15 O     0.01141    0.00967   -0.03150
 16 O    -0.01141    0.00967   -0.03150
 17 O     0.00000   -0.39785   -1.95573
 18 O     0.00000   -0.02864    0.00537
 19 Mo    0.00000   -0.21395    0.14390
 20 Mo   -0.00000    0.19626    1.04716
 21 O     0.33813   -0.51155   -0.35632
 22 O    -0.33813   -0.51155   -0.35632
 23 O     0.00000   -0.04298   -0.02175
 24 O     0.00000   -0.00442    0.80858
 25 Mo    0.00000   -0.00402   -3.12922
 26 Mo   -0.00000    0.00278    2.34432
 27 O     2.47590   -0.00178   -0.42360
 28 O    -2.47590   -0.00178   -0.42360
 29 O    -0.00000    0.01346    2.33419
 30 O     0.00000   -0.02397   -3.00571
 31 Mo   -0.00000    0.24028   -0.06690
 32 Mo    0.00000   -0.04623   -0.30020
 33 O     2.63063   -0.01195   -0.24431
 34 O    -2.63063   -0.01195   -0.24431
 35 O    -0.00000    0.06676    2.26142
 36 O     0.00000   -0.01899   -0.08483
 37 Mo   -0.00000    0.04000    0.16270
 38 Mo    0.00000   -0.02383   -0.04675
 39 O    -0.02107   -0.00055   -0.00733
 40 O     0.02107   -0.00055   -0.00733
 41 O     0.00000   -0.11446    0.14936
 42 O     0.00000   -0.01676   -0.02511
 43 Mo   -0.00000    0.23292   -0.00746
 44 Mo   -0.00000    0.88776   -1.19613
 45 O    -0.05158    0.46701    0.31661
 46 O     0.05158    0.46701    0.31661
 47 O     0.00000   -0.20991    0.11750
 48 O    -0.00000    0.00140    0.80739
 49 Mo   -0.00000    0.00845   -3.10918
 50 Mo    0.00000   -0.00350    2.33888
 51 O     2.46181   -0.00081   -0.42527
 52 O    -2.46181   -0.00081   -0.42527
 53 O     0.00000   -0.01022    2.33616
 54 O    -0.00000    0.02261   -3.00518
 55 Mo    0.00000   -0.02242    0.14294
 56 Mo   -0.00000    0.01472   -0.31215
 57 O     2.60768    0.00721   -0.25045
 58 O    -2.60768    0.00721   -0.25045
 59 O     0.00000   -0.08028    2.38754
 60 O     0.00000   -0.05094   -0.13416
 61 Mo    0.00000   -0.07389    0.17218
 62 Mo    0.00000   -0.00035    0.04689
 63 O    -0.05428    0.00451    0.00704
 64 O     0.05428    0.00451    0.00704
 65 O     0.00000   -0.02411    0.02290
 66 O     0.00000   -0.03433   -0.09013
 67 Mo   -0.00000    0.18157   -0.04960
 68 Mo   -0.00000    0.04071    0.29236
 69 O    -0.02215   -0.24523    0.20241
 70 O     0.02215   -0.24523    0.20241
 71 O    -0.00000    0.09485    0.05248
 72 O     0.00000   -0.40087    1.31080
 73 N    -0.00000    0.31607    0.02001
 74 O    -0.00000    0.24330   -1.37697
 75 N     0.00000   -0.21840    1.70941

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.275067   24.244073    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.978379   25.440523    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.212115   25.442112    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.045894   24.870121    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:29:31  -2.39   +inf  -639.451157    3      1      
iter:   2  11:32:43  -2.87  -2.82  -640.318532    3      1      
iter:   3  11:35:54  -3.35  -2.09  -639.414062    3      1      
iter:   4  11:39:05  -3.67  -2.92  -639.418186    3      1      
iter:   5  11:42:15  -3.75  -2.80  -639.399168    3      1      
iter:   6  11:45:24  -4.01  -3.27  -639.403150    3      1      
iter:   7  11:48:34  -4.45  -3.29  -639.403525    3      1      
iter:   8  11:51:46  -4.52  -3.43  -639.399054    3      1      
iter:   9  11:54:57  -4.84  -3.78  -639.399153    2      1      
iter:  10  11:58:08  -4.86  -3.90  -639.399649    2      1      
iter:  11  12:01:19  -4.91  -4.08  -639.398709    2      1      
iter:  12  12:04:29  -5.58  -3.90  -639.400230    2      1      
iter:  13  12:07:39  -5.79  -3.98  -639.399583    2      1      
iter:  14  12:10:51  -6.20  -4.20  -639.399608    2      1      
iter:  15  12:14:02  -6.23  -4.28  -639.398968    2      1      
iter:  16  12:17:12  -6.00  -4.04  -639.399531    2      1      
iter:  17  12:20:22  -6.54  -4.54  -639.399315    2      1      
iter:  18  12:23:31  -6.58  -4.57  -639.399308    2      1      
iter:  19  12:26:42  -6.94  -4.90  -639.399436    2      1      
iter:  20  12:29:34  -7.24  -4.65  -639.399158    2      1      
iter:  21  12:32:27  -7.19  -4.70  -639.399443    2      1      
iter:  22  12:35:20  -7.73  -4.81  -639.399378    2      1      

Converged after 22 iterations.

Dipole moment: (-59.230850, -41.861918, -1.036001) |e|*Ang

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

Kinetic:       +234.517962
Potential:     -440.795621
External:        +0.000000
XC:            -445.745469
Entropy (-ST):   -1.355099
Local:          +13.301299
--------------------------
Free energy:   -640.076927
Extrapolated:  -639.399378

Fermi level: -5.85274

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.73248    0.05134
  0   322     -5.72571    0.04871
  0   323     -5.71053    0.04319
  0   324     -5.66404    0.02924

  1   321     -5.95364    0.32571
  1   322     -5.92696    0.30110
  1   323     -5.88830    0.26132
  1   324     -5.88133    0.25378



Forces in eV/Ang:
  0 O    -0.00000    0.00113    0.80465
  1 Mo   -0.00000    0.00144   -3.11642
  2 Mo   -0.00000    0.00073    2.36988
  3 O     2.47361    0.00231   -0.42182
  4 O    -2.47361    0.00231   -0.42182
  5 O     0.00000   -0.01097    2.34814
  6 O     0.00000   -0.00030   -3.06668
  7 Mo    0.00000   -0.20756   -0.12597
  8 Mo   -0.00000    0.04680   -0.25039
  9 O     2.61561    0.00343   -0.21993
 10 O    -2.61561    0.00343   -0.21993
 11 O     0.00000   -0.02441    2.07429
 12 O    -0.00000    0.01270   -0.11070
 13 Mo   -0.00000    0.20336    0.30322
 14 Mo   -0.00000    0.02349    0.03352
 15 O     0.01190    0.00998   -0.03186
 16 O    -0.01190    0.00998   -0.03186
 17 O     0.00000   -0.42211   -1.94747
 18 O     0.00000   -0.02864    0.00634
 19 Mo    0.00000   -0.22294    0.13963
 20 Mo   -0.00000    0.10751    1.25674
 21 O     0.35556   -0.52473   -0.37718
 22 O    -0.35556   -0.52473   -0.37718
 23 O     0.00000   -0.03118   -0.02726
 24 O     0.00000   -0.00426    0.80894
 25 Mo    0.00000   -0.00468   -3.13015
 26 Mo   -0.00000    0.00285    2.34235
 27 O     2.47482   -0.00174   -0.42399
 28 O    -2.47482   -0.00174   -0.42399
 29 O    -0.00000    0.01342    2.33287
 30 O     0.00000   -0.02403   -3.00609
 31 Mo   -0.00000    0.24016   -0.06779
 32 Mo    0.00000   -0.04613   -0.29901
 33 O     2.63069   -0.01201   -0.24494
 34 O    -2.63069   -0.01201   -0.24494
 35 O    -0.00000    0.06687    2.26167
 36 O     0.00000   -0.02240   -0.08731
 37 Mo   -0.00000    0.04799    0.17160
 38 Mo    0.00000   -0.02291   -0.05101
 39 O    -0.02017   -0.00069   -0.00697
 40 O     0.02017   -0.00069   -0.00697
 41 O     0.00000   -0.04866    0.10412
 42 O     0.00000   -0.02168   -0.02040
 43 Mo   -0.00000    0.22198    0.00410
 44 Mo   -0.00000    0.78361   -1.17706
 45 O    -0.09795    0.47076    0.32556
 46 O     0.09795    0.47076    0.32556
 47 O     0.00000   -0.21195    0.11536
 48 O    -0.00000    0.00128    0.80772
 49 Mo   -0.00000    0.00858   -3.11041
 50 Mo    0.00000   -0.00335    2.33701
 51 O     2.46079   -0.00090   -0.42566
 52 O    -2.46079   -0.00090   -0.42566
 53 O     0.00000   -0.01047    2.33491
 54 O    -0.00000    0.02247   -3.00558
 55 Mo    0.00000   -0.02256    0.14212
 56 Mo   -0.00000    0.01417   -0.30736
 57 O     2.60682    0.00700   -0.25109
 58 O    -2.60682    0.00700   -0.25109
 59 O     0.00000   -0.08014    2.38698
 60 O     0.00000   -0.04480   -0.14337
 61 Mo    0.00000   -0.08081    0.17520
 62 Mo    0.00000   -0.00130    0.05147
 63 O    -0.05423    0.00403    0.00744
 64 O     0.05423    0.00403    0.00744
 65 O     0.00000   -0.03218    0.01763
 66 O     0.00000   -0.03552   -0.09660
 67 Mo   -0.00000    0.18688   -0.04431
 68 Mo   -0.00000    0.06846    0.30179
 69 O    -0.02071   -0.24004    0.20050
 70 O     0.02071   -0.24004    0.20050
 71 O    -0.00000    0.09685    0.04744
 72 O     0.00000   -0.41579    1.05898
 73 N    -0.00000    0.33802    0.07865
 74 O    -0.00000    0.48045   -1.32084
 75 N     0.00000   -0.33896    1.75735

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.256419   24.245310    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.995181   25.426801    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.222918   25.448527    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.071011   24.867353    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:45:54  -2.45   +inf  -639.426301    3      1      
iter:   2  12:49:03  -2.92  -2.83  -640.361872    3      1      
iter:   3  12:52:11  -3.16  -2.12  -639.453127    3      1      
iter:   4  12:55:17  -3.79  -2.66  -639.412406    3      1      
iter:   5  12:58:24  -4.07  -3.08  -639.398528    3      1      
iter:   6  13:01:32  -4.31  -3.37  -639.395006    3      1      
iter:   7  13:04:39  -4.46  -3.65  -639.398888    3      1      
