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

User:   hao@node247.cluster
Date:   Wed Jan 12 12:18:26 2022
Arch:   x86_64
Pid:    202774
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: -2744429.982368

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: 166.63 MiB
  Calculator: 1174.19 MiB
    Density: 82.33 MiB
      Arrays: 17.70 MiB
      Localized functions: 57.90 MiB
      Mixer: 6.74 MiB
    Hamiltonian: 15.33 MiB
      Arrays: 11.57 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.76 MiB
    Wavefunctions: 1076.53 MiB
      Arrays psit_nG: 518.85 MiB
      Eigensolver: 548.22 MiB
      Projections: 1.59 MiB
      Projectors: 7.88 MiB

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

Number of atoms: 74
Number of atomic orbitals: 512
Number of bands in calculation: 385
Bands to converge: occupied states only
Number of valence electrons: 634

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.531923   24.243325    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.630463   24.185497    ( 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  12:22:33  +0.93   +inf  -764.601023    3      1      
iter:   2  12:25:37  +0.15  -0.92  -718.736421    36     1      
iter:   3  12:28:39  +0.38  -0.99  -932.687748    37     1      
iter:   4  12:31:31  +0.04  -0.82  -646.815305    37     1      
iter:   5  12:34:34  -0.12  -1.19  -663.051910    36     1      
iter:   6  12:37:37  -0.49  -1.14  -644.311429    4      1      
iter:   7  12:40:41  -0.43  -1.28  -627.651128    3      1      
iter:   8  12:43:42  -0.99  -1.39  -626.442794    35     1      
iter:   9  12:46:43  -1.08  -1.42  -624.736569    4      1      
iter:  10  12:49:46  -1.03  -1.46  -625.204931    3      1      
iter:  11  12:52:48  -1.07  -1.50  -626.558833    3      1      
iter:  12  12:55:51  -1.58  -1.54  -624.092539    3      1      
iter:  13  12:58:54  -1.87  -1.60  -625.036787    37     1      
iter:  14  13:01:58  -1.65  -1.62  -623.690178    4      1      
iter:  15  13:05:00  -1.80  -1.84  -623.245876    35     1      
iter:  16  13:07:53  -2.23  -2.07  -623.647445    3      1      
iter:  17  13:10:51  -2.36  -2.08  -623.228712    3      1      
iter:  18  13:13:53  -2.47  -2.21  -623.187993    4      1      
iter:  19  13:16:55  -2.61  -2.33  -623.134039    3      1      
iter:  20  13:19:57  -2.66  -2.48  -623.099942    3      1      
iter:  21  13:23:00  -2.84  -2.57  -623.085360    3      1      
iter:  22  13:26:02  -3.32  -2.69  -623.115561    3      1      
iter:  23  13:29:05  -3.74  -2.53  -623.093793    3      1      
iter:  24  13:32:07  -4.00  -2.60  -623.083957    3      1      
iter:  25  13:35:09  -4.02  -2.66  -623.074631    3      1      
iter:  26  13:38:10  -4.14  -2.77  -623.074806    2      1      
iter:  27  13:41:12  -3.86  -2.83  -623.103722    2      1      
iter:  28  13:44:14  -4.24  -2.82  -623.079196    2      1      
iter:  29  13:47:01  -4.38  -3.00  -623.081181    3      1      
iter:  30  13:50:04  -4.62  -3.13  -623.082181    3      1      
iter:  31  13:53:06  -4.57  -3.18  -623.081945    3      1      
iter:  32  13:56:08  -4.84  -3.58  -623.081663    3      1      
iter:  33  13:59:09  -4.84  -3.64  -623.094270    2      1      
iter:  34  14:02:10  -5.23  -3.23  -623.083229    2      1      
iter:  35  14:05:13  -5.37  -3.95  -623.083443    3      1      
iter:  36  14:08:14  -5.76  -4.08  -623.083741    2      1      
iter:  37  14:11:15  -5.82  -4.09  -623.083273    2      1      
iter:  38  14:14:17  -6.16  -4.24  -623.083359    2      1      
iter:  39  14:17:18  -6.63  -4.28  -623.083617    2      1      
iter:  40  14:20:20  -6.93  -4.29  -623.083541    2      1      
iter:  41  14:23:22  -6.97  -4.46  -623.083647    2      1      
iter:  42  14:26:10  -7.03  -4.59  -623.083477    2      1      
iter:  43  14:29:10  -7.50  -4.74  -623.083638    2      1      

Converged after 43 iterations.

Dipole moment: (-59.248781, -43.060975, -0.984216) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +214.256163
Potential:     -417.919998
External:        +0.000000
XC:            -431.170959
Entropy (-ST):   -1.352171
Local:          +12.427242
--------------------------
Free energy:   -623.759723
Extrapolated:  -623.083638

Fermi level: -5.80004

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.67851    0.05084
  0   316     -5.63433    0.03559
  0   317     -5.60819    0.02845
  0   318     -5.59186    0.02464

  1   315     -5.92111    0.34241
  1   316     -5.90419    0.32851
  1   317     -5.82916    0.25435
  1   318     -5.81037    0.23369



Forces in eV/Ang:
  0 O    -0.00000    0.00547    0.81914
  1 Mo    0.00000   -0.00933   -3.11277
  2 Mo    0.00000   -0.00013    2.35043
  3 O     2.47960    0.00046   -0.42151
  4 O    -2.47960    0.00046   -0.42151
  5 O    -0.00000    0.00070    2.30533
  6 O    -0.00000    0.01187   -3.06534
  7 Mo    0.00000   -0.19082    0.15050
  8 Mo   -0.00000    0.00935   -0.51991
  9 O     2.62400    0.00881   -0.21813
 10 O    -2.62400    0.00881   -0.21813
 11 O     0.00000   -0.00022    2.32372
 12 O     0.00000   -0.02141   -0.30339
 13 Mo   -0.00000    0.04622    0.32046
 14 Mo    0.00000   -0.02756    0.01838
 15 O     0.05452    0.00115   -0.00562
 16 O    -0.05452    0.00115   -0.00562
 17 O    -0.00000    0.37780   -3.78919
 18 O     0.00000   -0.10467    0.10559
 19 Mo    0.00000   -0.11069    0.62511
 20 Mo    0.00000   -0.77010    5.56456
 21 O     0.31221   -0.76891   -0.59702
 22 O    -0.31221   -0.76891   -0.59702
 23 O     0.00000   -0.25825   -0.61926
 24 O     0.00000   -0.00470    0.81692
 25 Mo    0.00000   -0.00244   -3.12638
 26 Mo    0.00000   -0.00174    2.33980
 27 O     2.47943   -0.00145   -0.42071
 28 O    -2.47943   -0.00145   -0.42071
 29 O    -0.00000    0.01187    2.30106
 30 O     0.00000   -0.01526   -3.03200
 31 Mo   -0.00000    0.20550    0.14024
 32 Mo    0.00000   -0.03408   -0.39003
 33 O     2.62381   -0.01274   -0.22959
 34 O    -2.62381   -0.01274   -0.22959
 35 O    -0.00000    0.06494    2.32104
 36 O    -0.00000    0.03603   -0.26889
 37 Mo   -0.00000    0.02688    0.61170
 38 Mo   -0.00000    0.05788    0.26263
 39 O     0.10828   -0.00393   -0.06124
 40 O    -0.10828   -0.00393   -0.06124
 41 O     0.00000   -0.78008   -3.59042
 42 O    -0.00000    0.13410   -0.32059
 43 Mo   -0.00000    0.20011   -0.03203
 44 Mo   -0.00000    1.12184    7.07199
 45 O     2.64536   -0.27923   -2.23940
 46 O    -2.64536   -0.27923   -2.23940
 47 O    -0.00000    0.49830   -0.39252
 48 O    -0.00000    0.00368    0.81933
 49 Mo   -0.00000    0.00161   -3.10696
 50 Mo    0.00000   -0.00162    2.32985
 51 O     2.47004    0.00325   -0.42271
 52 O    -2.47004    0.00325   -0.42271
 53 O     0.00000   -0.00307    2.30726
 54 O    -0.00000    0.00847   -3.02499
 55 Mo   -0.00000    0.00643    0.38296
 56 Mo   -0.00000    0.03156   -0.49635
 57 O     2.60993    0.00569   -0.24733
 58 O    -2.60993    0.00569   -0.24733
 59 O     0.00000   -0.06476    2.36010
 60 O     0.00000   -0.04003   -0.14054
 61 Mo    0.00000   -0.00100    0.26146
 62 Mo    0.00000   -0.04402   -0.05290
 63 O     0.09148   -0.00744   -0.03849
 64 O    -0.09148   -0.00744   -0.03849
 65 O     0.00000   -0.06602    0.09976
 66 O    -0.00000    0.01615   -0.06440
 67 Mo    0.00000   -0.33160    0.81339
 68 Mo   -0.00000    0.07087    0.52233
 69 O     0.40817    0.98987   -0.69783
 70 O    -0.40817    0.98987   -0.69783
 71 O     0.00000   -0.11275   -0.35939
 72 N    -0.00000    1.89355    0.69905
 73 N     0.00000   -1.76656    0.20799

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.529091   24.248741    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.628038   24.187345    ( 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  14:37:30  -4.03   +inf  -623.089198    3      1      
iter:   2  14:40:33  -4.27  -3.25  -623.107205    3      1      
iter:   3  14:43:34  -4.30  -3.03  -623.091533    3      1      
iter:   4  14:46:35  -4.56  -2.97  -623.095229    3      1      
iter:   5  14:49:38  -5.05  -3.28  -623.085243    3      1      
iter:   6  14:52:41  -5.63  -3.72  -623.086113    2      1      
iter:   7  14:55:43  -6.06  -4.19  -623.085932    2      1      
iter:   8  14:58:34  -6.21  -4.10  -623.086830    2      1      
iter:   9  15:01:37  -6.24  -4.43  -623.086712    2      1      
iter:  10  15:04:40  -6.83  -4.51  -623.086774    2      1      
iter:  11  15:07:44  -6.68  -4.50  -623.086777    2      1      
iter:  12  15:10:46  -6.69  -4.59  -623.086509    2      1      
iter:  13  15:13:49  -7.28  -4.98  -623.086583    2      1      
iter:  14  15:16:51  -7.64  -5.17  -623.086604    2      1      

Converged after 14 iterations.

Dipole moment: (-59.248881, -43.060566, -0.986336) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +213.381174
Potential:     -417.182165
External:        +0.000000
XC:            -431.049985
Entropy (-ST):   -1.351928
Local:          +12.440335
--------------------------
Free energy:   -623.762568
Extrapolated:  -623.086604

Fermi level: -5.80198

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.68062    0.05090
  0   316     -5.63687    0.03577
  0   317     -5.60842    0.02803
  0   318     -5.59388    0.02466

  1   315     -5.92302    0.34239
  1   316     -5.90620    0.32857
  1   317     -5.83134    0.25461
  1   318     -5.81240    0.23379



Forces in eV/Ang:
  0 O    -0.00000    0.00546    0.81965
  1 Mo    0.00000   -0.00923   -3.11445
  2 Mo    0.00000   -0.00015    2.35268
  3 O     2.47922    0.00052   -0.42152
  4 O    -2.47922    0.00052   -0.42152
  5 O    -0.00000    0.00076    2.30530
  6 O    -0.00000    0.01190   -3.06523
  7 Mo    0.00000   -0.19102    0.15068
  8 Mo   -0.00000    0.00921   -0.52089
  9 O     2.62401    0.00881   -0.21787
 10 O    -2.62401    0.00881   -0.21787
 11 O     0.00000   -0.00019    2.32273
 12 O     0.00000   -0.02096   -0.30094
 13 Mo   -0.00000    0.04526    0.31595
 14 Mo    0.00000   -0.02737    0.01893
 15 O     0.05447    0.00116   -0.00470
 16 O    -0.05447    0.00116   -0.00470
 17 O    -0.00000    0.36560   -3.76167
 18 O     0.00000   -0.10451    0.10694
 19 Mo    0.00000   -0.10517    0.62066
 20 Mo    0.00000   -0.72359    5.65665
 21 O     0.30556   -0.75943   -0.59406
 22 O    -0.30556   -0.75943   -0.59406
 23 O     0.00000   -0.25577   -0.62077
 24 O     0.00000   -0.00468    0.81753
 25 Mo    0.00000   -0.00267   -3.12798
 26 Mo    0.00000   -0.00173    2.34204
 27 O     2.47911   -0.00145   -0.42070
 28 O    -2.47911   -0.00145   -0.42070
 29 O    -0.00000    0.01190    2.30084
 30 O     0.00000   -0.01529   -3.03192
 31 Mo   -0.00000    0.20567    0.14045
 32 Mo    0.00000   -0.03405   -0.39072
 33 O     2.62367   -0.01275   -0.22931
 34 O    -2.62367   -0.01275   -0.22931
 35 O    -0.00000    0.06499    2.32022
 36 O    -0.00000    0.03477   -0.26633
 37 Mo   -0.00000    0.02872    0.60402
 38 Mo   -0.00000    0.05884    0.26246
 39 O     0.10834   -0.00396   -0.06006
 40 O    -0.10834   -0.00396   -0.06006
 41 O     0.00000   -0.78151   -3.56467
 42 O    -0.00000    0.13480   -0.31996
 43 Mo   -0.00000    0.19002   -0.03128
 44 Mo   -0.00000    1.10965    7.08319
 45 O     2.63023   -0.28692   -2.23022
 46 O    -2.63023   -0.28692   -2.23022
 47 O    -0.00000    0.50167   -0.39359
 48 O    -0.00000    0.00367    0.81984
 49 Mo   -0.00000    0.00172   -3.10864
 50 Mo    0.00000   -0.00162    2.33209
 51 O     2.46969    0.00319   -0.42270
 52 O    -2.46969    0.00319   -0.42270
 53 O     0.00000   -0.00312    2.30729
 54 O    -0.00000    0.00856   -3.02486
 55 Mo   -0.00000    0.00636    0.38338
 56 Mo   -0.00000    0.03167   -0.49689
 57 O     2.60981    0.00565   -0.24706
 58 O    -2.60981    0.00565   -0.24706
 59 O     0.00000   -0.06480    2.35923
 60 O     0.00000   -0.04054   -0.13831
 61 Mo   -0.00000    0.00123    0.25878
 62 Mo    0.00000   -0.04488   -0.05246
 63 O     0.09148   -0.00756   -0.03793
 64 O    -0.09148   -0.00756   -0.03793
 65 O     0.00000   -0.06430    0.09917
 66 O    -0.00000    0.01484   -0.06372
 67 Mo    0.00000   -0.33224    0.81324
 68 Mo   -0.00000    0.07458    0.51906
 69 O     0.40264    0.98215   -0.69637
 70 O    -0.40264    0.98215   -0.69637
 71 O     0.00000   -0.11562   -0.36089
 72 N    -0.00000    1.90843    0.58711
 73 N     0.00000   -1.78437    0.16625

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.528056   24.250254    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.627071   24.187822    ( 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  15:45:14  -5.08   +inf  -623.085989    3      1      
iter:   2  15:48:16  -4.89  -3.70  -623.110332    3      1      
iter:   3  15:51:18  -5.28  -3.04  -623.088871    3      1      
iter:   4  15:54:22  -5.49  -3.88  -623.087889    3      1      
iter:   5  15:57:25  -5.76  -4.13  -623.086692    3      1      
iter:   6  16:00:28  -6.41  -4.13  -623.087288    2      1      
iter:   7  16:03:31  -6.75  -4.81  -623.087154    2      1      
iter:   8  16:06:35  -7.06  -4.63  -623.087504    2      1      
iter:   9  16:09:37  -7.06  -4.79  -623.087461    2      1      
iter:  10  16:12:38  -7.30  -4.93  -623.087349    2      1      
iter:  11  16:15:22  -7.88  -5.33  -623.087392    2      1      

Converged after 11 iterations.

Dipole moment: (-59.248872, -43.060461, -0.986798) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +213.265429
Potential:     -417.094270
External:        +0.000000
XC:            -431.021335
Entropy (-ST):   -1.351818
Local:          +12.438693
--------------------------
Free energy:   -623.763301
Extrapolated:  -623.087392

Fermi level: -5.80238

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.68103    0.05091
  0   316     -5.63745    0.03582
  0   317     -5.60835    0.02792
  0   318     -5.59429    0.02466

  1   315     -5.92342    0.34239
  1   316     -5.90658    0.32856
  1   317     -5.83178    0.25466
  1   318     -5.81282    0.23381



Forces in eV/Ang:
  0 O    -0.00000    0.00545    0.81970
  1 Mo    0.00000   -0.00917   -3.11421
  2 Mo    0.00000   -0.00016    2.35323
  3 O     2.47932    0.00053   -0.42135
  4 O    -2.47932    0.00053   -0.42135
  5 O    -0.00000    0.00080    2.30538
  6 O    -0.00000    0.01190   -3.06491
  7 Mo    0.00000   -0.19104    0.15057
  8 Mo   -0.00000    0.00916   -0.52127
  9 O     2.62395    0.00882   -0.21797
 10 O    -2.62395    0.00882   -0.21797
 11 O     0.00000   -0.00017    2.32253
 12 O     0.00000   -0.02076   -0.30036
 13 Mo   -0.00000    0.04478    0.31399
 14 Mo    0.00000   -0.02733    0.01882
 15 O     0.05432    0.00108   -0.00480
 16 O    -0.05432    0.00108   -0.00480
 17 O    -0.00000    0.36160   -3.75349
 18 O     0.00000   -0.10462    0.10744
 19 Mo    0.00000   -0.10448    0.61917
 20 Mo    0.00000   -0.71395    5.66291
 21 O     0.30489   -0.75816   -0.59334
 22 O    -0.30489   -0.75816   -0.59334
 23 O     0.00000   -0.25503   -0.62116
 24 O     0.00000   -0.00467    0.81762
 25 Mo    0.00000   -0.00275   -3.12772
 26 Mo    0.00000   -0.00172    2.34261
 27 O     2.47921   -0.00145   -0.42054
 28 O    -2.47921   -0.00145   -0.42054
 29 O    -0.00000    0.01188    2.30088
 30 O     0.00000   -0.01530   -3.03158
 31 Mo   -0.00000    0.20570    0.14037
 32 Mo    0.00000   -0.03405   -0.39104
 33 O     2.62357   -0.01275   -0.22939
 34 O    -2.62357   -0.01275   -0.22939
 35 O    -0.00000    0.06498    2.32010
 36 O    -0.00000    0.03428   -0.26571
 37 Mo   -0.00000    0.02927    0.60136
 38 Mo   -0.00000    0.05888    0.26202
 39 O     0.10819   -0.00393   -0.06013
 40 O    -0.10819   -0.00393   -0.06013
 41 O     0.00000   -0.78223   -3.55546
 42 O    -0.00000    0.13485   -0.31960
 43 Mo   -0.00000    0.18775   -0.03142
 44 Mo   -0.00000    1.10772    7.07876
 45 O     2.62877   -0.28828   -2.22957
 46 O    -2.62877   -0.28828   -2.22957
 47 O    -0.00000    0.50202   -0.39384
 48 O    -0.00000    0.00367    0.81991
 49 Mo   -0.00000    0.00173   -3.10840
 50 Mo    0.00000   -0.00162    2.33266
 51 O     2.46978    0.00319   -0.42252
 52 O    -2.46978    0.00319   -0.42252
 53 O     0.00000   -0.00314    2.30737
 54 O    -0.00000    0.00858   -3.02453
 55 Mo   -0.00000    0.00633    0.38327
 56 Mo   -0.00000    0.03174   -0.49718
 57 O     2.60970    0.00563   -0.24714
 58 O    -2.60970    0.00563   -0.24714
 59 O     0.00000   -0.06482    2.35904
 60 O     0.00000   -0.04075   -0.13766
 61 Mo   -0.00000    0.00216    0.25765
 62 Mo    0.00000   -0.04485   -0.05259
 63 O     0.09128   -0.00758   -0.03795
 64 O    -0.09128   -0.00758   -0.03795
 65 O     0.00000   -0.06428    0.09854
 66 O    -0.00000    0.01459   -0.06351
 67 Mo    0.00000   -0.33209    0.81288
 68 Mo   -0.00000    0.07581    0.51921
 69 O     0.40145    0.98070   -0.69524
 70 O    -0.40145    0.98070   -0.69524
 71 O     0.00000   -0.11586   -0.36104
 72 N    -0.00000    1.91076    0.56966
 73 N     0.00000   -1.78762    0.16807

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.525226   24.254007    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.624376   24.189091    ( 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  16:45:46  -4.29   +inf  -623.096099    3      1      
iter:   2  16:48:50  -4.21  -3.37  -623.129343    3      1      
iter:   3  16:51:54  -4.29  -2.67  -623.111375    3      1      
iter:   4  16:54:56  -4.90  -3.05  -623.091107    3      1      
iter:   5  16:57:58  -5.32  -3.73  -623.088082    3      1      
iter:   6  17:01:00  -5.88  -3.85  -623.088794    2      1      
iter:   7  17:04:02  -6.21  -4.35  -623.088626    2      1      
iter:   8  17:06:55  -6.29  -4.23  -623.089409    2      1      
iter:   9  17:09:42  -6.49  -4.45  -623.089174    2      1      
iter:  10  17:12:31  -6.78  -4.66  -623.089516    2      1      
iter:  11  17:15:40  -6.99  -4.42  -623.089184    2      1      
iter:  12  17:18:38  -7.07  -4.88  -623.089098    2      1      
iter:  13  17:21:34  -7.51  -5.26  -623.089110    2      1      

Converged after 13 iterations.

Dipole moment: (-59.248837, -43.060052, -0.988285) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.816106
Potential:     -416.729642
External:        +0.000000
XC:            -430.941914
Entropy (-ST):   -1.351565
Local:          +12.442122
--------------------------
Free energy:   -623.764892
Extrapolated:  -623.089110

Fermi level: -5.80382

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.68253    0.05093
  0   316     -5.63937    0.03597
  0   317     -5.60872    0.02765
  0   318     -5.59579    0.02467

  1   315     -5.92490    0.34242
  1   316     -5.90811    0.32862
  1   317     -5.83328    0.25472
  1   318     -5.81435    0.23391



Forces in eV/Ang:
  0 O    -0.00000    0.00544    0.81947
  1 Mo    0.00000   -0.00903   -3.11447
  2 Mo    0.00000   -0.00018    2.35316
  3 O     2.47938    0.00054   -0.42138
  4 O    -2.47938    0.00054   -0.42138
  5 O    -0.00000    0.00085    2.30594
  6 O    -0.00000    0.01191   -3.06520
  7 Mo    0.00000   -0.19106    0.15085
  8 Mo   -0.00000    0.00900   -0.52238
  9 O     2.62435    0.00884   -0.21781
 10 O    -2.62435    0.00884   -0.21781
 11 O     0.00000   -0.00017    2.32244
 12 O     0.00000   -0.02056   -0.29848
 13 Mo   -0.00000    0.04429    0.31121
 14 Mo    0.00000   -0.02717    0.01953
 15 O     0.05418    0.00097   -0.00421
 16 O    -0.05418    0.00097   -0.00421
 17 O    -0.00000    0.35152   -3.73493
 18 O     0.00000   -0.10456    0.10731
 19 Mo    0.00000   -0.10346    0.61663
 20 Mo    0.00000   -0.67867    5.71837
 21 O     0.30134   -0.75319   -0.59184
 22 O    -0.30134   -0.75319   -0.59184
 23 O     0.00000   -0.25284   -0.62050
 24 O     0.00000   -0.00463    0.81750
 25 Mo    0.00000   -0.00296   -3.12791
 26 Mo    0.00000   -0.00172    2.34251
 27 O     2.47927   -0.00145   -0.42057
 28 O    -2.47927   -0.00145   -0.42057
 29 O    -0.00000    0.01192    2.30126
 30 O     0.00000   -0.01531   -3.03191
 31 Mo   -0.00000    0.20569    0.14067
 32 Mo    0.00000   -0.03403   -0.39189
 33 O     2.62389   -0.01279   -0.22922
 34 O    -2.62389   -0.01279   -0.22922
 35 O    -0.00000    0.06496    2.32038
 36 O    -0.00000    0.03342   -0.26376
 37 Mo   -0.00000    0.03083    0.59619
 38 Mo   -0.00000    0.05884    0.26143
 39 O     0.10817   -0.00377   -0.05916
 40 O    -0.10817   -0.00377   -0.05916
 41 O     0.00000   -0.78417   -3.53318
 42 O    -0.00000    0.13490   -0.31893
 43 Mo   -0.00000    0.18320   -0.02960
 44 Mo   -0.00000    1.09689    7.08188
 45 O     2.62028   -0.29333   -2.22511
 46 O    -2.62028   -0.29333   -2.22511
 47 O    -0.00000    0.50354   -0.39321
 48 O    -0.00000    0.00365    0.81974
 49 Mo   -0.00000    0.00179   -3.10868
 50 Mo    0.00000   -0.00161    2.33258
 51 O     2.46983    0.00318   -0.42255
 52 O    -2.46983    0.00318   -0.42255
 53 O     0.00000   -0.00323    2.30795
 54 O    -0.00000    0.00864   -3.02483
 55 Mo   -0.00000    0.00628    0.38359
 56 Mo   -0.00000    0.03190   -0.49780
 57 O     2.60999    0.00561   -0.24700
 58 O    -2.60999    0.00561   -0.24700
 59 O     0.00000   -0.06480    2.35928
 60 O     0.00000   -0.04122   -0.13623
 61 Mo   -0.00000    0.00421    0.25570
 62 Mo    0.00000   -0.04475   -0.05265
 63 O     0.09129   -0.00779   -0.03747
 64 O    -0.09129   -0.00779   -0.03747
 65 O     0.00000   -0.06305    0.09801
 66 O    -0.00000    0.01382   -0.06281
 67 Mo    0.00000   -0.33250    0.81379
 68 Mo   -0.00000    0.07993    0.51861
 69 O     0.39683    0.97422   -0.69309
 70 O    -0.39683    0.97422   -0.69309
 71 O     0.00000   -0.11698   -0.36068
 72 N    -0.00000    1.95500    0.47924
 73 N     0.00000   -1.79391    0.14064

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.518880   24.261313    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.618151   24.191571    ( 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  17:29:56  -3.63   +inf  -623.141415    3      1      
iter:   2  17:33:07  -3.15  -2.83  -623.884855    4      1      
iter:   3  17:36:16  -3.38  -2.09  -623.149087    3      1      
iter:   4  17:39:25  -4.05  -2.78  -623.096188    3      1      
iter:   5  17:42:33  -4.68  -3.49  -623.091799    3      1      
iter:   6  17:45:41  -5.04  -4.07  -623.091949    2      1      
iter:   7  17:48:49  -5.42  -4.14  -623.090631    2      1      
iter:   8  17:51:57  -5.51  -3.94  -623.092044    3      1      
iter:   9  17:55:04  -5.81  -4.11  -623.091620    2      1      
iter:  10  17:58:12  -5.91  -4.28  -623.091940    2      1      
iter:  11  18:01:21  -6.17  -4.18  -623.091245    2      1      
iter:  12  18:04:29  -6.37  -4.52  -623.091903    2      1      
iter:  13  18:07:37  -6.77  -4.31  -623.091503    2      1      
iter:  14  18:10:43  -7.01  -4.70  -623.091390    2      1      
iter:  15  18:13:39  -7.19  -4.98  -623.091473    2      1      
iter:  16  18:16:36  -7.35  -4.88  -623.091377    2      1      
iter:  17  18:19:33  -7.52  -5.12  -623.091388    2      1      

Converged after 17 iterations.

Dipole moment: (-59.248765, -43.059394, -0.990819) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.035684
Potential:     -416.109286
External:        +0.000000
XC:            -430.793940
Entropy (-ST):   -1.350955
Local:          +12.451631
--------------------------
Free energy:   -623.766866
Extrapolated:  -623.091388

Fermi level: -5.80625

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.68495    0.05092
  0   316     -5.64279    0.03627
  0   317     -5.60923    0.02719
  0   318     -5.59828    0.02469

  1   315     -5.92744    0.34250
  1   316     -5.91060    0.32868
  1   317     -5.83582    0.25484
  1   318     -5.81696    0.23410



Forces in eV/Ang:
  0 O    -0.00000    0.00541    0.81944
  1 Mo    0.00000   -0.00870   -3.11474
  2 Mo    0.00000   -0.00022    2.35326
  3 O     2.47914    0.00058   -0.42141
  4 O    -2.47914    0.00058   -0.42141
  5 O    -0.00000    0.00098    2.30633
  6 O    -0.00000    0.01194   -3.06550
  7 Mo    0.00000   -0.19108    0.15108
  8 Mo   -0.00000    0.00864   -0.52390
  9 O     2.62480    0.00887   -0.21763
 10 O    -2.62480    0.00887   -0.21763
 11 O     0.00000   -0.00013    2.32198
 12 O     0.00000   -0.01985   -0.29520
 13 Mo   -0.00000    0.04310    0.30424
 14 Mo    0.00000   -0.02678    0.02054
 15 O     0.05378    0.00056   -0.00370
 16 O    -0.05378    0.00056   -0.00370
 17 O    -0.00000    0.32876   -3.69735
 18 O     0.00000   -0.10469    0.10798
 19 Mo    0.00000   -0.10229    0.61019
 20 Mo    0.00000   -0.61284    5.79102
 21 O     0.29579   -0.74523   -0.58937
 22 O    -0.29579   -0.74523   -0.58937
 23 O     0.00000   -0.24887   -0.61996
 24 O     0.00000   -0.00457    0.81772
 25 Mo    0.00000   -0.00342   -3.12803
 26 Mo    0.00000   -0.00170    2.34261
 27 O     2.47906   -0.00146   -0.42060
 28 O    -2.47906   -0.00146   -0.42060
 29 O    -0.00000    0.01197    2.30134
 30 O     0.00000   -0.01529   -3.03224
 31 Mo   -0.00000    0.20569    0.14095
 32 Mo    0.00000   -0.03399   -0.39297
 33 O     2.62421   -0.01284   -0.22900
 34 O    -2.62421   -0.01284   -0.22900
 35 O    -0.00000    0.06487    2.32059
 36 O    -0.00000    0.03114   -0.26023
 37 Mo   -0.00000    0.03414    0.58526
 38 Mo   -0.00000    0.05834    0.25967
 39 O     0.10785   -0.00336   -0.05783
 40 O    -0.10785   -0.00336   -0.05783
 41 O     0.00000   -0.78875   -3.48062
 42 O    -0.00000    0.13457   -0.31705
 43 Mo   -0.00000    0.17416   -0.02795
 44 Mo   -0.00000    1.07960    7.07616
 45 O     2.60887   -0.30181   -2.22002
 46 O    -2.60887   -0.30181   -2.22002
 47 O    -0.00000    0.50611   -0.39281
 48 O    -0.00000    0.00363    0.81985
 49 Mo   -0.00000    0.00187   -3.10897
 50 Mo    0.00000   -0.00160    2.33275
 51 O     2.46958    0.00315   -0.42256
 52 O    -2.46958    0.00315   -0.42256
 53 O     0.00000   -0.00340    2.30832
 54 O    -0.00000    0.00872   -3.02512
 55 Mo   -0.00000    0.00620    0.38374
 56 Mo   -0.00000    0.03228   -0.49825
 57 O     2.61020    0.00554   -0.24686
 58 O    -2.61020    0.00554   -0.24686
 59 O     0.00000   -0.06477    2.35928
 60 O     0.00000   -0.04234   -0.13354
 61 Mo   -0.00000    0.00839    0.25099
 62 Mo    0.00000   -0.04418   -0.05300
 63 O     0.09125   -0.00814   -0.03680
 64 O    -0.09125   -0.00814   -0.03680
 65 O     0.00000   -0.06147    0.09657
 66 O    -0.00000    0.01246   -0.06092
 67 Mo    0.00000   -0.33226    0.81372
 68 Mo   -0.00000    0.08931    0.51819
 69 O     0.38829    0.96208   -0.68791
 70 O    -0.38829    0.96208   -0.68791
 71 O     0.00000   -0.11861   -0.36071
 72 N    -0.00000    2.03139    0.38252
 73 N     0.00000   -1.80283    0.08958

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.514219   24.265549    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.613385   24.192790    ( 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  18:26:40  -4.01   +inf  -623.118657    3      1      
iter:   2  18:29:48  -3.47  -2.99  -623.456714    3      1      
iter:   3  18:32:56  -3.71  -2.25  -623.118132    3      1      
iter:   4  18:36:04  -4.37  -3.00  -623.095388    3      1      
iter:   5  18:39:13  -5.04  -3.64  -623.091933    3      1      
iter:   6  18:42:22  -5.36  -4.11  -623.092717    2      1      
iter:   7  18:45:30  -5.78  -4.33  -623.091808    2      1      
iter:   8  18:48:37  -5.86  -4.13  -623.092662    2      1      
iter:   9  18:51:45  -6.17  -4.40  -623.092743    2      1      
iter:  10  18:54:53  -6.26  -4.35  -623.092705    2      1      
iter:  11  18:58:01  -6.61  -4.38  -623.092344    2      1      
iter:  12  19:01:08  -6.93  -4.92  -623.092597    2      1      
iter:  13  19:04:14  -7.22  -4.62  -623.092449    2      1      
iter:  14  19:07:11  -7.41  -4.92  -623.092380    2      1      

Converged after 14 iterations.

Dipole moment: (-59.248699, -43.058852, -0.992058) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +211.578506
Potential:     -415.740568
External:        +0.000000
XC:            -430.706820
Entropy (-ST):   -1.350507
Local:          +12.451756
--------------------------
Free energy:   -623.767634
Extrapolated:  -623.092380

Fermi level: -5.80748

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.68611    0.05090
  0   316     -5.64465    0.03646
  0   317     -5.60944    0.02695
  0   318     -5.59954    0.02469

  1   315     -5.92874    0.34256
  1   316     -5.91176    0.32861
  1   317     -5.83703    0.25482
  1   318     -5.81827    0.23420



Forces in eV/Ang:
  0 O    -0.00000    0.00539    0.81921
  1 Mo    0.00000   -0.00840   -3.11473
  2 Mo    0.00000   -0.00024    2.35345
  3 O     2.47924    0.00059   -0.42138
  4 O    -2.47924    0.00059   -0.42138
  5 O    -0.00000    0.00103    2.30711
  6 O    -0.00000    0.01194   -3.06533
  7 Mo    0.00000   -0.19111    0.15108
  8 Mo   -0.00000    0.00839   -0.52589
  9 O     2.62497    0.00891   -0.21772
 10 O    -2.62497    0.00891   -0.21772
 11 O     0.00000   -0.00011    2.32145
 12 O     0.00000   -0.01922   -0.29280
 13 Mo   -0.00000    0.04288    0.30013
 14 Mo    0.00000   -0.02661    0.02099
 15 O     0.05354    0.00046   -0.00326
 16 O    -0.05354    0.00046   -0.00326
 17 O    -0.00000    0.31284   -3.68165
 18 O     0.00000   -0.10500    0.10781
 19 Mo    0.00000   -0.10079    0.60697
 20 Mo    0.00000   -0.56333    5.84589
 21 O     0.29330   -0.73987   -0.58838
 22 O    -0.29330   -0.73987   -0.58838
 23 O     0.00000   -0.24571   -0.61898
 24 O     0.00000   -0.00452    0.81766
 25 Mo    0.00000   -0.00375   -3.12789
 26 Mo    0.00000   -0.00172    2.34275
 27 O     2.47915   -0.00146   -0.42056
 28 O    -2.47915   -0.00146   -0.42056
 29 O    -0.00000    0.01205    2.30187
 30 O     0.00000   -0.01531   -3.03212
 31 Mo   -0.00000    0.20573    0.14100
 32 Mo    0.00000   -0.03395   -0.39452
 33 O     2.62428   -0.01291   -0.22904
 34 O    -2.62428   -0.01291   -0.22904
 35 O    -0.00000    0.06487    2.32061
 36 O    -0.00000    0.02957   -0.25772
 37 Mo   -0.00000    0.03617    0.57747
 38 Mo   -0.00000    0.05863    0.25787
 39 O     0.10772   -0.00320   -0.05699
 40 O    -0.10772   -0.00320   -0.05699
 41 O     0.00000   -0.79100   -3.45197
 42 O    -0.00000    0.13486   -0.31568
 43 Mo   -0.00000    0.16791   -0.02467
 44 Mo   -0.00000    1.06123    7.07644
 45 O     2.60146   -0.30941   -2.21486
 46 O    -2.60146   -0.30941   -2.21486
 47 O    -0.00000    0.50799   -0.39181
 48 O    -0.00000    0.00361    0.81975
 49 Mo   -0.00000    0.00189   -3.10898
 50 Mo    0.00000   -0.00158    2.33293
 51 O     2.46967    0.00315   -0.42252
 52 O    -2.46967    0.00315   -0.42252
 53 O     0.00000   -0.00352    2.30904
 54 O    -0.00000    0.00881   -3.02500
 55 Mo   -0.00000    0.00613    0.38387
 56 Mo   -0.00000    0.03252   -0.49940
 57 O     2.61019    0.00550   -0.24695
 58 O    -2.61019    0.00550   -0.24695
 59 O     0.00000   -0.06480    2.35920
 60 O     0.00000   -0.04310   -0.13207
 61 Mo   -0.00000    0.01174    0.24728
 62 Mo    0.00000   -0.04431   -0.05392
 63 O     0.09122   -0.00839   -0.03641
 64 O    -0.09122   -0.00839   -0.03641
 65 O     0.00000   -0.06012    0.09541
 66 O    -0.00000    0.01113   -0.05975
 67 Mo    0.00000   -0.33305    0.81473
 68 Mo   -0.00000    0.09544    0.51861
 69 O     0.38195    0.95304   -0.68420
 70 O    -0.38195    0.95304   -0.68420
 71 O     0.00000   -0.11999   -0.35984
 72 N    -0.00000    2.00863    0.34045
 73 N     0.00000   -1.78009    0.02605

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.508459   24.269509    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.607192   24.192481    ( 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  19:14:53  -4.02   +inf  -623.100779    3      1      
iter:   2  19:18:00  -4.15  -3.37  -623.136625    3      1      
iter:   3  19:21:07  -4.31  -2.66  -623.105573    3      1      
iter:   4  19:24:16  -4.85  -3.23  -623.094254    3      1      
iter:   5  19:27:24  -5.28  -3.91  -623.092473    3      1      
iter:   6  19:30:33  -5.67  -3.78  -623.093715    2      1      
iter:   7  19:33:41  -6.05  -4.49  -623.093296    2      1      
iter:   8  19:36:49  -5.94  -4.24  -623.094514    2      1      
iter:   9  19:39:56  -6.18  -4.12  -623.093980    2      1      
iter:  10  19:43:04  -6.59  -4.47  -623.094197    2      1      
iter:  11  19:46:11  -6.87  -4.32  -623.093702    2      1      
iter:  12  19:49:19  -7.06  -4.96  -623.093775    2      1      
iter:  13  19:52:24  -7.39  -5.05  -623.093692    2      1      
iter:  14  19:55:21  -7.78  -5.25  -623.093794    2      1      

Converged after 14 iterations.

Dipole moment: (-59.248615, -43.058182, -0.992574) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +211.262989
Potential:     -415.488348
External:        +0.000000
XC:            -430.646080
Entropy (-ST):   -1.349890
Local:          +12.452589
--------------------------
Free energy:   -623.768739
Extrapolated:  -623.093794

Fermi level: -5.80812

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.68656    0.05082
  0   316     -5.64586    0.03663
  0   317     -5.60949    0.02681
  0   318     -5.60015    0.02469

  1   315     -5.92958    0.34272
  1   316     -5.91231    0.32854
  1   317     -5.83758    0.25472
  1   318     -5.81902    0.23433



Forces in eV/Ang:
  0 O    -0.00000    0.00536    0.81931
  1 Mo    0.00000   -0.00795   -3.11500
  2 Mo    0.00000   -0.00026    2.35324
  3 O     2.47893    0.00063   -0.42144
  4 O    -2.47893    0.00063   -0.42144
  5 O    -0.00000    0.00108    2.30720
  6 O    -0.00000    0.01194   -3.06555
  7 Mo    0.00000   -0.19115    0.15059
  8 Mo   -0.00000    0.00807   -0.52778
  9 O     2.62512    0.00893   -0.21797
 10 O    -2.62512    0.00893   -0.21797
 11 O     0.00000   -0.00007    2.32065
 12 O     0.00000   -0.01848   -0.29113
 13 Mo   -0.00000    0.04347    0.29609
 14 Mo    0.00000   -0.02642    0.02147
 15 O     0.05333    0.00021   -0.00339
 16 O    -0.05333    0.00021   -0.00339
 17 O    -0.00000    0.29285   -3.66837
 18 O     0.00000   -0.10569    0.10771
 19 Mo    0.00000   -0.10007    0.60156
 20 Mo    0.00000   -0.51238    5.88197
 21 O     0.29291   -0.73675   -0.58885
 22 O    -0.29291   -0.73675   -0.58885
 23 O     0.00000   -0.24303   -0.61875
 24 O     0.00000   -0.00444    0.81798
 25 Mo    0.00000   -0.00417   -3.12800
 26 Mo    0.00000   -0.00174    2.34257
 27 O     2.47884   -0.00146   -0.42063
 28 O    -2.47884   -0.00146   -0.42063
 29 O    -0.00000    0.01218    2.30166
 30 O     0.00000   -0.01530   -3.03233
 31 Mo   -0.00000    0.20582    0.14058
 32 Mo    0.00000   -0.03393   -0.39587
 33 O     2.62441   -0.01297   -0.22920
 34 O    -2.62441   -0.01297   -0.22920
 35 O    -0.00000    0.06478    2.32027
 36 O    -0.00000    0.02767   -0.25594
 37 Mo   -0.00000    0.03887    0.57089
 38 Mo   -0.00000    0.05835    0.25612
 39 O     0.10760   -0.00296   -0.05668
 40 O    -0.10760   -0.00296   -0.05668
 41 O     0.00000   -0.79506   -3.42294
 42 O    -0.00000    0.13501   -0.31424
 43 Mo   -0.00000    0.16167   -0.02436
 44 Mo   -0.00000    1.04947    7.06077
 45 O     2.60447   -0.31908   -2.21568
 46 O    -2.60447   -0.31908   -2.21568
 47 O    -0.00000    0.51054   -0.39168
 48 O    -0.00000    0.00360    0.82008
 49 Mo   -0.00000    0.00180   -3.10924
 50 Mo    0.00000   -0.00156    2.33282
 51 O     2.46936    0.00313   -0.42257
 52 O    -2.46936    0.00313   -0.42257
 53 O     0.00000   -0.00368    2.30895
 54 O    -0.00000    0.00886   -3.02520
 55 Mo   -0.00000    0.00607    0.38335
 56 Mo   -0.00000    0.03286   -0.50007
 57 O     2.61007    0.00545   -0.24719
 58 O    -2.61007    0.00545   -0.24719
 59 O     0.00000   -0.06479    2.35870
 60 O     0.00000   -0.04416   -0.13181
 61 Mo   -0.00000    0.01475    0.24449
 62 Mo    0.00000   -0.04391   -0.05476
 63 O     0.09140   -0.00862   -0.03642
 64 O    -0.09140   -0.00862   -0.03642
 65 O     0.00000   -0.05923    0.09480
 66 O    -0.00000    0.00980   -0.05842
 67 Mo    0.00000   -0.33347    0.81362
 68 Mo   -0.00000    0.10554    0.51929
 69 O     0.37658    0.94565   -0.68103
 70 O    -0.37658    0.94565   -0.68103
 71 O     0.00000   -0.12137   -0.35962
 72 N    -0.00000    1.95303    0.31032
 73 N     0.00000   -1.78835   -0.03215

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.485224   24.283341    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.581705   24.188749    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:02:27  -2.86   +inf  -623.134985    3      1      
iter:   2  20:05:36  -3.27  -2.92  -623.459574    4      1      
iter:   3  20:08:44  -3.54  -2.26  -623.151768    3      1      
iter:   4  20:11:51  -3.96  -2.80  -623.098100    3      1      
iter:   5  20:14:59  -4.27  -3.26  -623.096839    3      1      
iter:   6  20:18:09  -4.57  -3.61  -623.098776    2      1      
iter:   7  20:21:17  -4.94  -3.84  -623.096743    2      1      
iter:   8  20:24:25  -4.87  -3.68  -623.101513    3      1      
iter:   9  20:27:32  -5.22  -3.55  -623.100331    3      1      
iter:  10  20:30:40  -5.42  -3.70  -623.099486    3      1      
iter:  11  20:33:48  -5.70  -3.83  -623.097898    3      1      
iter:  12  20:36:56  -6.04  -4.37  -623.099050    2      1      
iter:  13  20:40:04  -6.27  -4.01  -623.098342    2      1      
iter:  14  20:43:12  -6.26  -4.34  -623.098029    2      1      
iter:  15  20:46:20  -6.44  -4.73  -623.098181    2      1      
iter:  16  20:49:27  -6.89  -4.57  -623.097775    2      1      
iter:  17  20:52:32  -6.98  -4.62  -623.097900    2      1      
iter:  18  20:55:28  -7.58  -4.86  -623.097913    2      1      

Converged after 18 iterations.

Dipole moment: (-59.248319, -43.056412, -0.994158) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +210.220709
Potential:     -414.647566
External:        +0.000000
XC:            -430.458105
Entropy (-ST):   -1.348157
Local:          +12.461128
--------------------------
Free energy:   -623.771991
Extrapolated:  -623.097913

Fermi level: -5.80931

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.68809    0.05096
  0   316     -5.64917    0.03729
  0   317     -5.60920    0.02647
  0   318     -5.60168    0.02476

  1   315     -5.93147    0.34327
  1   316     -5.91377    0.32878
  1   317     -5.83919    0.25519
  1   318     -5.82059    0.23475



Forces in eV/Ang:
  0 O    -0.00000    0.00517    0.81831
  1 Mo    0.00000   -0.00608   -3.11495
  2 Mo    0.00000   -0.00035    2.35437
  3 O     2.47958    0.00073   -0.42117
  4 O    -2.47958    0.00073   -0.42117
  5 O    -0.00000    0.00110    2.30959
  6 O    -0.00000    0.01193   -3.06510
  7 Mo    0.00000   -0.19112    0.15168
  8 Mo   -0.00000    0.00675   -0.53245
  9 O     2.62619    0.00901   -0.21753
 10 O    -2.62619    0.00901   -0.21753
 11 O     0.00000    0.00001    2.31885
 12 O     0.00000   -0.01511   -0.28277
 13 Mo   -0.00000    0.04627    0.28557
 14 Mo    0.00000   -0.02535    0.02505
 15 O     0.05218   -0.00109   -0.00290
 16 O    -0.05218   -0.00109   -0.00290
 17 O    -0.00000    0.20825   -3.62188
 18 O     0.00000   -0.10885    0.10799
 19 Mo    0.00000   -0.09587    0.58401
 20 Mo    0.00000   -0.30872    5.99869
 21 O     0.29032   -0.72742   -0.59082
 22 O    -0.29032   -0.72742   -0.59082
 23 O     0.00000   -0.23467   -0.61772
 24 O     0.00000   -0.00408    0.81778
 25 Mo    0.00000   -0.00564   -3.12721
 26 Mo    0.00000   -0.00179    2.34360
 27 O     2.47954   -0.00146   -0.42034
 28 O    -2.47954   -0.00146   -0.42034
 29 O    -0.00000    0.01278    2.30279
 30 O     0.00000   -0.01541   -3.03191
 31 Mo   -0.00000    0.20605    0.14206
 32 Mo    0.00000   -0.03399   -0.39861
 33 O     2.62542   -0.01320   -0.22842
 34 O    -2.62542   -0.01320   -0.22842
 35 O    -0.00000    0.06446    2.32026
 36 O    -0.00000    0.01933   -0.24685
 37 Mo   -0.00000    0.05064    0.55000
 38 Mo   -0.00000    0.05740    0.25247
 39 O     0.10607   -0.00199   -0.05445
 40 O    -0.10607   -0.00199   -0.05445
 41 O     0.00000   -0.81084   -3.31768
 42 O    -0.00000    0.13540   -0.30963
 43 Mo   -0.00000    0.13863   -0.02163
 44 Mo   -0.00000    1.00350    7.00368
 45 O     2.62810   -0.35462   -2.22008
 46 O    -2.62810   -0.35462   -2.22008
 47 O    -0.00000    0.52091   -0.38930
 48 O    -0.00000    0.00355    0.82006
 49 Mo   -0.00000    0.00123   -3.10915
 50 Mo    0.00000   -0.00154    2.33417
 51 O     2.46997    0.00308   -0.42224
 52 O    -2.46997    0.00308   -0.42224
 53 O     0.00000   -0.00426    2.31031
 54 O    -0.00000    0.00909   -3.02491
 55 Mo   -0.00000    0.00589    0.38440
 56 Mo   -0.00000    0.03441   -0.49947
 57 O     2.61013    0.00519   -0.24675
 58 O    -2.61013    0.00519   -0.24675
 59 O     0.00000   -0.06476    2.35841
 60 O     0.00000   -0.04860   -0.13002
 61 Mo   -0.00000    0.02666    0.23772
 62 Mo    0.00000   -0.04290   -0.05540
 63 O     0.09138   -0.00912   -0.03596
 64 O    -0.09138   -0.00912   -0.03596
 65 O     0.00000   -0.05680    0.09476
 66 O    -0.00000    0.00434   -0.05353
 67 Mo    0.00000   -0.33569    0.80991
 68 Mo   -0.00000    0.14838    0.51800
 69 O     0.35777    0.91983   -0.66884
 70 O    -0.35777    0.91983   -0.66884
 71 O     0.00000   -0.12624   -0.35836
 72 N    -0.00000    2.01946    0.10573
 73 N     0.00000   -1.89416   -0.04988

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.478228   24.283027    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.572905   24.186030    ( 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  21:02:34  -3.95   +inf  -623.110833    3      1      
iter:   2  21:05:41  -3.99  -3.23  -623.167645    3      1      
iter:   3  21:08:48  -4.31  -2.58  -623.101074    3      1      
iter:   4  21:11:56  -4.70  -3.49  -623.099334    3      1      
iter:   5  21:15:04  -5.10  -3.58  -623.101127    3      1      
iter:   6  21:18:13  -5.49  -4.26  -623.101248    2      1      
iter:   7  21:21:21  -5.55  -4.26  -623.102254    2      1      
iter:   8  21:24:29  -5.89  -3.90  -623.100618    2      1      
iter:   9  21:27:36  -6.39  -4.61  -623.100754    2      1      
iter:  10  21:30:44  -6.61  -4.77  -623.100657    2      1      
iter:  11  21:33:52  -6.76  -4.64  -623.100905    2      1      
iter:  12  21:37:00  -7.14  -4.73  -623.100666    2      1      
iter:  13  21:40:07  -7.46  -4.96  -623.100793    2      1      

Converged after 13 iterations.

Dipole moment: (-59.248233, -43.056306, -0.992435) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +210.388434
Potential:     -414.781635
External:        +0.000000
XC:            -430.488954
Entropy (-ST):   -1.347407
Local:          +12.455066
--------------------------
Free energy:   -623.774496
Extrapolated:  -623.100793

Fermi level: -5.80794

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.68634    0.05081
  0   316     -5.64824    0.03742
  0   317     -5.60814    0.02654
  0   318     -5.60030    0.02476

  1   315     -5.93056    0.34363
  1   316     -5.91229    0.32868
  1   317     -5.83759    0.25493
  1   318     -5.81937    0.23492



Forces in eV/Ang:
  0 O    -0.00000    0.00510    0.81853
  1 Mo    0.00000   -0.00543   -3.11565
  2 Mo    0.00000   -0.00035    2.35294
  3 O     2.47865    0.00076   -0.42175
  4 O    -2.47865    0.00076   -0.42175
  5 O    -0.00000    0.00099    2.30937
  6 O    -0.00000    0.01189   -3.06630
  7 Mo    0.00000   -0.19116    0.15082
  8 Mo   -0.00000    0.00639   -0.53452
  9 O     2.62626    0.00902   -0.21812
 10 O    -2.62626    0.00902   -0.21812
 11 O     0.00000    0.00003    2.31829
 12 O     0.00000   -0.01399   -0.28185
 13 Mo   -0.00000    0.04832    0.28465
 14 Mo    0.00000   -0.02529    0.02545
 15 O     0.05211   -0.00128   -0.00329
 16 O    -0.05211   -0.00128   -0.00329
 17 O    -0.00000    0.18695   -3.63795
 18 O     0.00000   -0.11041    0.10774
 19 Mo    0.00000   -0.09488    0.58183
 20 Mo    0.00000   -0.25964    5.96993
 21 O     0.29761   -0.73139   -0.59562
 22 O    -0.29761   -0.73139   -0.59562
 23 O     0.00000   -0.23265   -0.61651
 24 O     0.00000   -0.00397    0.81818
 25 Mo    0.00000   -0.00604   -3.12772
 26 Mo    0.00000   -0.00182    2.34211
 27 O     2.47860   -0.00146   -0.42090
 28 O    -2.47860   -0.00146   -0.42090
 29 O    -0.00000    0.01306    2.30226
 30 O     0.00000   -0.01542   -3.03308
 31 Mo   -0.00000    0.20617    0.14127
 32 Mo    0.00000   -0.03395   -0.40016
 33 O     2.62556   -0.01329   -0.22887
 34 O    -2.62556   -0.01329   -0.22887
 35 O    -0.00000    0.06436    2.32024
 36 O    -0.00000    0.01694   -0.24562
 37 Mo   -0.00000    0.05299    0.54773
 38 Mo   -0.00000    0.05773    0.25025
 39 O     0.10603   -0.00175   -0.05458
 40 O    -0.10603   -0.00175   -0.05458
 41 O     0.00000   -0.81528   -3.29320
 42 O    -0.00000    0.13591   -0.30818
 43 Mo   -0.00000    0.13480   -0.01881
 44 Mo   -0.00000    0.99384    6.97849
 45 O     2.65025   -0.36315   -2.22853
 46 O    -2.65025   -0.36315   -2.22853
 47 O    -0.00000    0.52313   -0.38720
 48 O    -0.00000    0.00354    0.82060
 49 Mo   -0.00000    0.00093   -3.10982
 50 Mo    0.00000   -0.00153    2.33282
 51 O     2.46902    0.00308   -0.42280
 52 O    -2.46902    0.00308   -0.42280
 53 O     0.00000   -0.00442    2.30967
 54 O    -0.00000    0.00910   -3.02613
 55 Mo   -0.00000    0.00592    0.38366
 56 Mo   -0.00000    0.03484   -0.49983
 57 O     2.60987    0.00516   -0.24737
 58 O    -2.60987    0.00516   -0.24737
 59 O     0.00000   -0.06477    2.35842
 60 O     0.00000   -0.04969   -0.13119
 61 Mo   -0.00000    0.02946    0.23597
 62 Mo    0.00000   -0.04310   -0.05692
 63 O     0.09160   -0.00928   -0.03599
 64 O    -0.09160   -0.00928   -0.03599
 65 O     0.00000   -0.05693    0.09559
 66 O     0.00000    0.00274   -0.05216
 67 Mo    0.00000   -0.33653    0.81087
 68 Mo   -0.00000    0.15672    0.51964
 69 O     0.35074    0.91209   -0.66308
 70 O    -0.35074    0.91209   -0.66308
 71 O     0.00000   -0.12760   -0.35569
 72 N    -0.00000    2.02001    0.14938
 73 N     0.00000   -1.80284   -0.02066

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.479628   24.267200    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.570388   24.179427    ( 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  21:49:34  -3.10   +inf  -623.314279    4      1      
iter:   2  21:52:40  -2.28  -2.38  -629.218373    3      1      
iter:   3  21:55:48  -2.53  -1.70  -623.317903    4      1      
iter:   4  21:58:56  -3.43  -2.36  -623.177509    3      1      
iter:   5  22:02:05  -3.87  -2.70  -623.123829    3      1      
iter:   6  22:05:13  -4.22  -3.09  -623.106308    3      1      
iter:   7  22:08:20  -4.33  -3.61  -623.103416    2      1      
iter:   8  22:11:27  -4.67  -3.73  -623.106597    3      1      
iter:   9  22:14:34  -4.96  -3.62  -623.103692    2      1      
iter:  10  22:17:41  -5.22  -4.00  -623.104494    3      1      
iter:  11  22:20:49  -5.28  -3.92  -623.103596    2      1      
iter:  12  22:23:56  -5.60  -4.18  -623.103286    2      1      
iter:  13  22:27:02  -5.88  -4.32  -623.103026    2      1      
iter:  14  22:30:09  -6.15  -4.48  -623.103006    2      1      
iter:  15  22:33:16  -6.34  -4.55  -623.103074    2      1      
iter:  16  22:36:11  -6.68  -4.69  -623.103774    2      1      
iter:  17  22:39:07  -6.94  -4.30  -623.103130    2      1      
iter:  18  22:42:04  -7.24  -4.78  -623.103228    2      1      
iter:  19  22:44:59  -7.19  -4.78  -623.103277    2      1      
iter:  20  22:47:56  -7.33  -4.89  -623.103372    2      1      
iter:  21  22:50:52  -7.61  -4.78  -623.103187    2      1      

Converged after 21 iterations.

Dipole moment: (-59.248235, -43.055407, -0.985482) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.043711
Potential:     -416.098124
External:        +0.000000
XC:            -430.813899
Entropy (-ST):   -1.348123
Local:          +12.439186
--------------------------
Free energy:   -623.777249
Extrapolated:  -623.103187

Fermi level: -5.80100

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.67968    0.05092
  0   316     -5.64014    0.03706
  0   317     -5.60398    0.02719
  0   318     -5.59340    0.02477

  1   315     -5.92394    0.34387
  1   316     -5.90550    0.32881
  1   317     -5.83074    0.25502
  1   318     -5.81224    0.23470



Forces in eV/Ang:
  0 O    -0.00000    0.00513    0.81835
  1 Mo    0.00000   -0.00526   -3.11467
  2 Mo    0.00000   -0.00029    2.35404
  3 O     2.47921    0.00075   -0.42144
  4 O    -2.47921    0.00075   -0.42144
  5 O    -0.00000    0.00084    2.30890
  6 O    -0.00000    0.01188   -3.06548
  7 Mo    0.00000   -0.19104    0.15133
  8 Mo   -0.00000    0.00675   -0.53125
  9 O     2.62611    0.00894   -0.21783
 10 O    -2.62611    0.00894   -0.21783
 11 O     0.00000   -0.00008    2.31907
 12 O     0.00000   -0.01457   -0.28645
 13 Mo   -0.00000    0.05497    0.29916
 14 Mo    0.00000   -0.02581    0.02705
 15 O     0.05225   -0.00114   -0.00451
 16 O    -0.05225   -0.00114   -0.00451
 17 O    -0.00000    0.20496   -3.74789
 18 O     0.00000   -0.11164    0.10677
 19 Mo    0.00000   -0.09665    0.58848
 20 Mo    0.00000   -0.33785    5.77223
 21 O     0.31812   -0.75576   -0.60621
 22 O    -0.31812   -0.75576   -0.60621
 23 O     0.00000   -0.23923   -0.61996
 24 O     0.00000   -0.00401    0.81801
 25 Mo    0.00000   -0.00606   -3.12682
 26 Mo    0.00000   -0.00190    2.34321
 27 O     2.47913   -0.00147   -0.42057
 28 O    -2.47913   -0.00147   -0.42057
 29 O    -0.00000    0.01319    2.30202
 30 O     0.00000   -0.01554   -3.03213
 31 Mo   -0.00000    0.20620    0.14164
 32 Mo    0.00000   -0.03415   -0.39668
 33 O     2.62571   -0.01320   -0.22857
 34 O    -2.62571   -0.01320   -0.22857
 35 O    -0.00000    0.06437    2.32011
 36 O    -0.00000    0.01942   -0.25119
 37 Mo   -0.00000    0.04464    0.56617
 38 Mo   -0.00000    0.05785    0.25293
 39 O     0.10567   -0.00176   -0.05640
 40 O    -0.10567   -0.00176   -0.05640
 41 O     0.00000   -0.81576   -3.33026
 42 O    -0.00000    0.13641   -0.30960
 43 Mo   -0.00000    0.14770   -0.02239
 44 Mo   -0.00000    1.00534    6.95249
 45 O     2.69859   -0.34899   -2.24686
 46 O    -2.69859   -0.34899   -2.24686
 47 O    -0.00000    0.52192   -0.38677
 48 O    -0.00000    0.00359    0.82054
 49 Mo   -0.00000    0.00077   -3.10871
 50 Mo    0.00000   -0.00153    2.33389
 51 O     2.46960    0.00311   -0.42251
 52 O    -2.46960    0.00311   -0.42251
 53 O     0.00000   -0.00440    2.30893
 54 O    -0.00000    0.00903   -3.02524
 55 Mo   -0.00000    0.00615    0.38395
 56 Mo   -0.00000    0.03471   -0.49661
 57 O     2.60967    0.00520   -0.24706
 58 O    -2.60967    0.00520   -0.24706
 59 O     0.00000   -0.06479    2.35860
 60 O     0.00000   -0.04956   -0.13674
 61 Mo   -0.00000    0.02573    0.24201
 62 Mo    0.00000   -0.04333   -0.05594
 63 O     0.09206   -0.00879   -0.03652
 64 O    -0.09206   -0.00879   -0.03652
 65 O     0.00000   -0.06160    0.10030
 66 O     0.00000    0.00284   -0.05254
 67 Mo    0.00000   -0.33696    0.80700
 68 Mo   -0.00000    0.16526    0.51607
 69 O     0.35621    0.92120   -0.66334
 70 O    -0.35621    0.92120   -0.66334
 71 O     0.00000   -0.12565   -0.35571
 72 N    -0.00000    1.94368    0.38158
 73 N     0.00000   -1.75187    0.07888

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.481587   24.265788    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.572480   24.179630    ( 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  22:57:59  -4.89   +inf  -623.105788    3      1      
iter:   2  23:01:07  -4.77  -3.62  -623.106290    3      1      
iter:   3  23:04:15  -4.94  -2.99  -623.103239    3      1      
iter:   4  23:07:22  -5.41  -3.89  -623.102240    3      1      
iter:   5  23:10:29  -5.76  -4.17  -623.103473    3      1      
iter:   6  23:13:36  -6.33  -4.15  -623.102781    2      1      
iter:   7  23:16:43  -6.74  -4.84  -623.102791    2      1      
iter:   8  23:19:50  -6.96  -4.85  -623.102504    2      1      
iter:   9  23:22:57  -7.04  -4.67  -623.102650    2      1      
iter:  10  23:26:04  -7.42  -5.04  -623.102686    2      1      

Converged after 10 iterations.

Dipole moment: (-59.248293, -43.055392, -0.985161) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.123912
Potential:     -416.161372
External:        +0.000000
XC:            -430.834186
Entropy (-ST):   -1.348300
Local:          +12.443110
--------------------------
Free energy:   -623.776836
Extrapolated:  -623.102686

Fermi level: -5.80073

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.67940    0.05092
  0   316     -5.63964    0.03699
  0   317     -5.60389    0.02724
  0   318     -5.59307    0.02476

  1   315     -5.92357    0.34380
  1   316     -5.90509    0.32869
  1   317     -5.83043    0.25499
  1   318     -5.81192    0.23464



Forces in eV/Ang:
  0 O    -0.00000    0.00514    0.81801
  1 Mo    0.00000   -0.00545   -3.11435
  2 Mo    0.00000   -0.00030    2.35425
  3 O     2.47953    0.00070   -0.42124
  4 O    -2.47953    0.00070   -0.42124
  5 O    -0.00000    0.00084    2.30898
  6 O    -0.00000    0.01187   -3.06523
  7 Mo    0.00000   -0.19109    0.15140
  8 Mo   -0.00000    0.00690   -0.53078
  9 O     2.62576    0.00893   -0.21803
 10 O    -2.62576    0.00893   -0.21803
 11 O     0.00000   -0.00011    2.31868
 12 O     0.00000   -0.01493   -0.28757
 13 Mo   -0.00000    0.05503    0.30019
 14 Mo    0.00000   -0.02585    0.02635
 15 O     0.05243   -0.00106   -0.00502
 16 O    -0.05243   -0.00106   -0.00502
 17 O    -0.00000    0.21228   -3.75111
 18 O     0.00000   -0.11121    0.10652
 19 Mo    0.00000   -0.09749    0.58980
 20 Mo    0.00000   -0.36228    5.75558
 21 O     0.31843   -0.75735   -0.60738
 22 O    -0.31843   -0.75735   -0.60738
 23 O     0.00000   -0.24018   -0.61993
 24 O     0.00000   -0.00400    0.81763
 25 Mo    0.00000   -0.00592   -3.12657
 26 Mo    0.00000   -0.00186    2.34337
 27 O     2.47946   -0.00144   -0.42038
 28 O    -2.47946   -0.00144   -0.42038
 29 O    -0.00000    0.01316    2.30211
 30 O     0.00000   -0.01552   -3.03191
 31 Mo   -0.00000    0.20623    0.14168
 32 Mo    0.00000   -0.03416   -0.39627
 33 O     2.62536   -0.01319   -0.22880
 34 O    -2.62536   -0.01319   -0.22880
 35 O    -0.00000    0.06443    2.31971
 36 O    -0.00000    0.02029   -0.25258
 37 Mo   -0.00000    0.04320    0.56788
 38 Mo   -0.00000    0.05802    0.25289
 39 O     0.10575   -0.00183   -0.05698
 40 O    -0.10575   -0.00183   -0.05698
 41 O     0.00000   -0.81406   -3.33891
 42 O    -0.00000    0.13626   -0.31020
 43 Mo   -0.00000    0.15009   -0.02377
 44 Mo   -0.00000    1.00817    6.95389
 45 O     2.69816   -0.34506   -2.24873
 46 O    -2.69816   -0.34506   -2.24873
 47 O    -0.00000    0.52100   -0.38710
 48 O    -0.00000    0.00356    0.82014
 49 Mo   -0.00000    0.00084   -3.10844
 50 Mo    0.00000   -0.00157    2.33401
 51 O     2.46989    0.00312   -0.42232
 52 O    -2.46989    0.00312   -0.42232
 53 O     0.00000   -0.00438    2.30903
 54 O    -0.00000    0.00901   -3.02501
 55 Mo   -0.00000    0.00616    0.38411
 56 Mo   -0.00000    0.03456   -0.49653
 57 O     2.60942    0.00523   -0.24725
 58 O    -2.60942    0.00523   -0.24725
 59 O     0.00000   -0.06480    2.35827
 60 O     0.00000   -0.04920   -0.13756
 61 Mo   -0.00000    0.02468    0.24238
 62 Mo    0.00000   -0.04355   -0.05637
 63 O     0.09204   -0.00875   -0.03692
 64 O    -0.09204   -0.00875   -0.03692
 65 O     0.00000   -0.06213    0.10061
 66 O     0.00000    0.00313   -0.05308
 67 Mo    0.00000   -0.33651    0.80662
 68 Mo   -0.00000    0.16344    0.51481
 69 O     0.35829    0.92378   -0.66577
 70 O    -0.35829    0.92378   -0.66577
 71 O     0.00000   -0.12498   -0.35577
 72 N    -0.00000    1.94173    0.41182
 73 N     0.00000   -1.76937    0.09221

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.488357   24.265413    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.580995   24.182569    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:38:15  -3.99   +inf  -623.104660    3      1      
iter:   2  23:41:24  -4.44  -3.47  -623.108145    3      1      
iter:   3  23:44:31  -4.55  -2.91  -623.111216    3      1      
iter:   4  23:47:38  -5.04  -3.23  -623.103692    3      1      
iter:   5  23:50:45  -5.36  -3.62  -623.099735    2      1      
iter:   6  23:53:52  -5.82  -4.07  -623.100173    2      1      
iter:   7  23:56:59  -5.97  -4.41  -623.099700    2      1      
iter:   8  00:00:06  -6.08  -4.11  -623.100741    2      1      
iter:   9  00:03:13  -6.45  -4.40  -623.100548    2      1      
iter:  10  00:06:20  -6.78  -4.62  -623.100351    2      1      
iter:  11  00:09:27  -7.07  -4.71  -623.100313    2      1      
iter:  12  00:12:33  -7.10  -4.91  -623.100338    2      1      
iter:  13  00:15:40  -7.37  -5.16  -623.100371    2      1      
iter:  14  00:18:47  -7.89  -5.32  -623.100395    2      1      

Converged after 14 iterations.

Dipole moment: (-59.248383, -43.055659, -0.986552) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.028858
Potential:     -416.091658
External:        +0.000000
XC:            -430.809735
Entropy (-ST):   -1.348774
Local:          +12.446526
--------------------------
Free energy:   -623.774782
Extrapolated:  -623.100395

Fermi level: -5.80226

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.68080    0.05086
  0   316     -5.64079    0.03687
  0   317     -5.60528    0.02720
  0   318     -5.59453    0.02474

  1   315     -5.92481    0.34357
  1   316     -5.90663    0.32870
  1   317     -5.83187    0.25489
  1   318     -5.81337    0.23456



Forces in eV/Ang:
  0 O    -0.00000    0.00521    0.81829
  1 Mo    0.00000   -0.00608   -3.11502
  2 Mo    0.00000   -0.00029    2.35331
  3 O     2.47918    0.00068   -0.42152
  4 O    -2.47918    0.00068   -0.42152
  5 O    -0.00000    0.00093    2.30832
  6 O    -0.00000    0.01189   -3.06548
  7 Mo    0.00000   -0.19112    0.15100
  8 Mo   -0.00000    0.00719   -0.52989
  9 O     2.62567    0.00891   -0.21811
 10 O    -2.62567    0.00891   -0.21811
 11 O     0.00000   -0.00012    2.31944
 12 O     0.00000   -0.01600   -0.28876
 13 Mo   -0.00000    0.05236    0.30051
 14 Mo    0.00000   -0.02599    0.02559
 15 O     0.05280   -0.00074   -0.00451
 16 O    -0.05280   -0.00074   -0.00451
 17 O    -0.00000    0.23474   -3.74015
 18 O     0.00000   -0.10986    0.10710
 19 Mo    0.00000   -0.09771    0.59354
 20 Mo    0.00000   -0.41098    5.77461
 21 O     0.31372   -0.75336   -0.60286
 22 O    -0.31372   -0.75336   -0.60286
 23 O     0.00000   -0.24153   -0.62017
 24 O     0.00000   -0.00412    0.81771
 25 Mo    0.00000   -0.00549   -3.12746
 26 Mo    0.00000   -0.00183    2.34250
 27 O     2.47911   -0.00145   -0.42067
 28 O    -2.47911   -0.00145   -0.42067
 29 O    -0.00000    0.01289    2.30185
 30 O     0.00000   -0.01546   -3.03221
 31 Mo   -0.00000    0.20612    0.14116
 32 Mo    0.00000   -0.03411   -0.39603
 33 O     2.62521   -0.01312   -0.22902
 34 O    -2.62521   -0.01312   -0.22902
 35 O    -0.00000    0.06455    2.32006
 36 O    -0.00000    0.02244   -0.25390
 37 Mo   -0.00000    0.04091    0.57031
 38 Mo   -0.00000    0.05811    0.25422
 39 O     0.10618   -0.00213   -0.05684
 40 O    -0.10618   -0.00213   -0.05684
 41 O     0.00000   -0.80953   -3.36180
 42 O    -0.00000    0.13578   -0.31139
 43 Mo   -0.00000    0.15379   -0.02397
 44 Mo   -0.00000    1.01719    6.98333
 45 O     2.67645   -0.33683   -2.24056
 46 O    -2.67645   -0.33683   -2.24056
 47 O    -0.00000    0.51813   -0.38807
 48 O    -0.00000    0.00357    0.82010
 49 Mo   -0.00000    0.00109   -3.10913
 50 Mo    0.00000   -0.00157    2.33305
 51 O     2.46957    0.00313   -0.42261
 52 O    -2.46957    0.00313   -0.42261
 53 O     0.00000   -0.00421    2.30879
 54 O    -0.00000    0.00896   -3.02524
 55 Mo   -0.00000    0.00619    0.38372
 56 Mo   -0.00000    0.03416   -0.49727
 57 O     2.60964    0.00530   -0.24733
 58 O    -2.60964    0.00530   -0.24733
 59 O     0.00000   -0.06482    2.35857
 60 O     0.00000   -0.04794   -0.13621
 61 Mo   -0.00000    0.02200    0.24378
 62 Mo    0.00000   -0.04372   -0.05553
 63 O     0.09194   -0.00864   -0.03665
 64 O    -0.09194   -0.00864   -0.03665
 65 O     0.00000   -0.06205    0.09966
 66 O    -0.00000    0.00502   -0.05461
 67 Mo    0.00000   -0.33603    0.80828
 68 Mo   -0.00000    0.14914    0.51617
 69 O     0.36292    0.93037   -0.66927
 70 O    -0.36292    0.93037   -0.66927
 71 O     0.00000   -0.12380   -0.35659
 72 N    -0.00000    1.97867    0.41668
 73 N     0.00000   -1.85489    0.07492

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.486136   24.266301    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.578468   24.181938    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:28:08  -4.95   +inf  -623.099571    2      1      
iter:   2  00:31:15  -4.99  -3.77  -623.121641    2      1      
iter:   3  00:34:23  -5.24  -3.06  -623.100896    3      1      
iter:   4  00:37:29  -5.70  -4.46  -623.100586    2      1      
iter:   5  00:40:36  -6.20  -4.19  -623.100841    2      1      
iter:   6  00:43:42  -6.71  -4.59  -623.101176    2      1      
iter:   7  00:46:49  -6.87  -4.70  -623.100899    2      1      
iter:   8  00:49:55  -6.96  -4.79  -623.100958    2      1      
iter:   9  00:53:02  -7.28  -4.99  -623.101016    2      1      
iter:  10  00:56:09  -7.65  -5.22  -623.101116    2      1      

Converged after 10 iterations.

Dipole moment: (-59.248354, -43.055679, -0.986361) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +211.975318
Potential:     -416.049076
External:        +0.000000
XC:            -430.800463
Entropy (-ST):   -1.348458
Local:          +12.447334
--------------------------
Free energy:   -623.775345
Extrapolated:  -623.101116

Fermi level: -5.80232

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.68067    0.05079
  0   316     -5.64104    0.03693
  0   317     -5.60532    0.02720
  0   318     -5.59455    0.02473

  1   315     -5.92502    0.34368
  1   316     -5.90667    0.32868
  1   317     -5.83179    0.25473
  1   318     -5.81350    0.23463



Forces in eV/Ang:
  0 O    -0.00000    0.00519    0.81834
  1 Mo    0.00000   -0.00587   -3.11566
  2 Mo    0.00000   -0.00029    2.35263
  3 O     2.47865    0.00070   -0.42177
  4 O    -2.47865    0.00070   -0.42177
  5 O    -0.00000    0.00090    2.30820
  6 O    -0.00000    0.01188   -3.06605
  7 Mo    0.00000   -0.19114    0.15052
  8 Mo   -0.00000    0.00707   -0.53075
  9 O     2.62586    0.00891   -0.21831
 10 O    -2.62586    0.00891   -0.21831
 11 O     0.00000   -0.00011    2.31947
 12 O     0.00000   -0.01552   -0.28808
 13 Mo   -0.00000    0.05276    0.29953
 14 Mo    0.00000   -0.02596    0.02597
 15 O     0.05284   -0.00082   -0.00434
 16 O    -0.05284   -0.00082   -0.00434
 17 O    -0.00000    0.22633   -3.73885
 18 O     0.00000   -0.11029    0.10723
 19 Mo    0.00000   -0.09739    0.59201
 20 Mo    0.00000   -0.38355    5.78129
 21 O     0.31461   -0.75303   -0.60405
 22 O    -0.31461   -0.75303   -0.60405
 23 O     0.00000   -0.24039   -0.61989
 24 O     0.00000   -0.00409    0.81781
 25 Mo    0.00000   -0.00564   -3.12804
 26 Mo    0.00000   -0.00185    2.34182
 27 O     2.47858   -0.00145   -0.42092
 28 O    -2.47858   -0.00145   -0.42092
 29 O    -0.00000    0.01299    2.30160
 30 O     0.00000   -0.01545   -3.03278
 31 Mo   -0.00000    0.20617    0.14073
 32 Mo    0.00000   -0.03409   -0.39674
 33 O     2.62541   -0.01315   -0.22914
 34 O    -2.62541   -0.01315   -0.22914
 35 O    -0.00000    0.06451    2.32028
 36 O    -0.00000    0.02146   -0.25300
 37 Mo   -0.00000    0.04230    0.56924
 38 Mo   -0.00000    0.05820    0.25367
 39 O     0.10637   -0.00203   -0.05664
 40 O    -0.10637   -0.00203   -0.05664
 41 O     0.00000   -0.81107   -3.35338
 42 O    -0.00000    0.13615   -0.31075
 43 Mo   -0.00000    0.15172   -0.02291
 44 Mo   -0.00000    1.01842    6.98020
 45 O     2.68107   -0.34178   -2.24203
 46 O    -2.68107   -0.34178   -2.24203
 47 O    -0.00000    0.51921   -0.38758
 48 O    -0.00000    0.00357    0.82024
 49 Mo   -0.00000    0.00101   -3.10975
 50 Mo    0.00000   -0.00156    2.33241
 51 O     2.46904    0.00312   -0.42286
 52 O    -2.46904    0.00312   -0.42286
 53 O     0.00000   -0.00426    2.30853
 54 O    -0.00000    0.00896   -3.02583
 55 Mo   -0.00000    0.00617    0.38326
 56 Mo   -0.00000    0.03427   -0.49765
 57 O     2.60972    0.00529   -0.24753
 58 O    -2.60972    0.00529   -0.24753
 59 O     0.00000   -0.06481    2.35875
 60 O     0.00000   -0.04831   -0.13631
 61 Mo   -0.00000    0.02313    0.24324
 62 Mo    0.00000   -0.04377   -0.05576
 63 O     0.09215   -0.00872   -0.03645
 64 O    -0.09215   -0.00872   -0.03645
 65 O     0.00000   -0.06129    0.09982
 66 O    -0.00000    0.00442   -0.05399
 67 Mo    0.00000   -0.33651    0.80848
 68 Mo   -0.00000    0.15205    0.51653
 69 O     0.36064    0.92724   -0.66760
 70 O    -0.36064    0.92724   -0.66760
 71 O     0.00000   -0.12461   -0.35616
 72 N    -0.00000    1.98032    0.39879
 73 N     0.00000   -1.83188    0.07982

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.487047   24.266279    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.579733   24.182380    ( 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  01:13:54  -5.00   +inf  -623.102127    2      1      
iter:   2  01:17:02  -3.59  -3.04  -623.496896    3      1      
iter:   3  01:20:09  -3.88  -2.33  -623.103462    3      1      
iter:   4  01:23:17  -4.51  -3.51  -623.101373    3      1      
iter:   5  01:26:28  -4.95  -4.12  -623.100804    2      1      
iter:   6  01:29:36  -5.28  -4.49  -623.100351    2      1      
iter:   7  01:32:46  -5.68  -4.77  -623.100492    2      1      
iter:   8  01:35:53  -5.98  -5.07  -623.100459    2      1      
iter:   9  01:38:39  -6.30  -5.21  -623.100552    2      1      
iter:  10  01:41:48  -6.62  -5.12  -623.100515    1      1      
iter:  11  01:44:57  -6.92  -5.29  -623.100446    2      1      
iter:  12  01:47:53  -7.25  -5.30  -623.100503    2      1      
iter:  13  01:50:47  -7.46  -5.38  -623.100476    2      1      

Converged after 13 iterations.

Dipole moment: (-59.248372, -43.055657, -0.986808) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +211.962020
Potential:     -416.037895
External:        +0.000000
XC:            -430.796867
Entropy (-ST):   -1.348746
Local:          +12.446640
--------------------------
Free energy:   -623.774849
Extrapolated:  -623.100476

Fermi level: -5.80250

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.68113    0.05090
  0   316     -5.64114    0.03691
  0   317     -5.60542    0.02718
  0   318     -5.59481    0.02475

  1   315     -5.92508    0.34359
  1   316     -5.90693    0.32874
  1   317     -5.83218    0.25495
  1   318     -5.81363    0.23458



Forces in eV/Ang:
  0 O    -0.00000    0.00520    0.81811
  1 Mo    0.00000   -0.00596   -3.11487
  2 Mo    0.00000   -0.00029    2.35363
  3 O     2.47935    0.00069   -0.42146
  4 O    -2.47935    0.00069   -0.42146
  5 O    -0.00000    0.00091    2.30842
  6 O    -0.00000    0.01189   -3.06516
  7 Mo    0.00000   -0.19111    0.15125
  8 Mo   -0.00000    0.00714   -0.53021
  9 O     2.62584    0.00893   -0.21808
 10 O    -2.62584    0.00893   -0.21808
 11 O     0.00000   -0.00010    2.31979
 12 O     0.00000   -0.01579   -0.28807
 13 Mo   -0.00000    0.05269    0.30015
 14 Mo    0.00000   -0.02599    0.02574
 15 O     0.05263   -0.00082   -0.00444
 16 O    -0.05263   -0.00082   -0.00444
 17 O    -0.00000    0.22968   -3.73691
 18 O     0.00000   -0.11006    0.10695
 19 Mo    0.00000   -0.09751    0.59260
 20 Mo    0.00000   -0.39603    5.78318
 21 O     0.31339   -0.75320   -0.60301
 22 O    -0.31339   -0.75320   -0.60301
 23 O     0.00000   -0.24078   -0.62002
 24 O     0.00000   -0.00409    0.81756
 25 Mo    0.00000   -0.00558   -3.12727
 26 Mo    0.00000   -0.00184    2.34282
 27 O     2.47928   -0.00145   -0.42062
 28 O    -2.47928   -0.00145   -0.42062
 29 O    -0.00000    0.01295    2.30178
 30 O     0.00000   -0.01550   -3.03192
 31 Mo   -0.00000    0.20614    0.14144
 32 Mo    0.00000   -0.03411   -0.39624
 33 O     2.62537   -0.01315   -0.22895
 34 O    -2.62537   -0.01315   -0.22895
 35 O    -0.00000    0.06453    2.32051
 36 O    -0.00000    0.02193   -0.25313
 37 Mo   -0.00000    0.04197    0.56961
 38 Mo   -0.00000    0.05813    0.25413
 39 O     0.10608   -0.00207   -0.05673
 40 O    -0.10608   -0.00207   -0.05673
 41 O     0.00000   -0.81031   -3.35662
 42 O    -0.00000    0.13605   -0.31118
 43 Mo   -0.00000    0.15244   -0.02339
 44 Mo   -0.00000    1.01760    6.98071
 45 O     2.67772   -0.33957   -2.24050
 46 O    -2.67772   -0.33957   -2.24050
 47 O    -0.00000    0.51890   -0.38782
 48 O    -0.00000    0.00356    0.81996
 49 Mo   -0.00000    0.00105   -3.10901
 50 Mo    0.00000   -0.00156    2.33338
 51 O     2.46975    0.00312   -0.42256
 52 O    -2.46975    0.00312   -0.42256
 53 O     0.00000   -0.00424    2.30874
 54 O    -0.00000    0.00901   -3.02498
 55 Mo   -0.00000    0.00616    0.38395
 56 Mo   -0.00000    0.03421   -0.49740
 57 O     2.60977    0.00529   -0.24730
 58 O    -2.60977    0.00529   -0.24730
 59 O     0.00000   -0.06481    2.35901
 60 O     0.00000   -0.04812   -0.13610
 61 Mo   -0.00000    0.02247    0.24375
 62 Mo    0.00000   -0.04369   -0.05544
 63 O     0.09179   -0.00867   -0.03661
 64 O    -0.09179   -0.00867   -0.03661
 65 O     0.00000   -0.06163    0.09974
 66 O    -0.00000    0.00456   -0.05452
 67 Mo    0.00000   -0.33616    0.80833
 68 Mo   -0.00000    0.15142    0.51581
 69 O     0.36163    0.92850   -0.66857
 70 O    -0.36163    0.92850   -0.66857
 71 O     0.00000   -0.12444   -0.35655
 72 N    -0.00000    1.98360    0.40272
 73 N     0.00000   -1.84313    0.07801

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.487866   24.267188    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.581391   24.183419    ( 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  01:57:41  -5.11   +inf  -623.105281    3      1      
iter:   2  02:00:48  -4.36  -3.43  -623.134650    3      1      
iter:   3  02:03:55  -4.42  -2.69  -623.106417    3      1      
iter:   4  02:07:02  -5.23  -3.39  -623.100913    3      1      
iter:   5  02:10:08  -6.04  -3.89  -623.099277    3      1      
iter:   6  02:13:14  -6.48  -4.61  -623.099304    2      1      
iter:   7  02:16:22  -6.86  -4.78  -623.099188    2      1      
iter:   8  02:19:29  -6.88  -4.57  -623.099499    2      1      
iter:   9  02:22:37  -7.11  -5.02  -623.099414    2      1      
iter:  10  02:25:46  -7.45  -5.06  -623.099564    2      1      

Converged after 10 iterations.

Dipole moment: (-59.248387, -43.055825, -0.987312) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +211.849183
Potential:     -415.955351
External:        +0.000000
XC:            -430.771915
Entropy (-ST):   -1.348585
Local:          +12.452811
--------------------------
Free energy:   -623.773856
Extrapolated:  -623.099564

Fermi level: -5.80335

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.68156    0.05074
  0   316     -5.64198    0.03691
  0   317     -5.60613    0.02715
  0   318     -5.59552    0.02472

  1   315     -5.92593    0.34359
  1   316     -5.90765    0.32864
  1   317     -5.83272    0.25462
  1   318     -5.81451    0.23462



Forces in eV/Ang:
  0 O    -0.00000    0.00520    0.81867
  1 Mo    0.00000   -0.00608   -3.11606
  2 Mo    0.00000   -0.00029    2.35231
  3 O     2.47826    0.00069   -0.42191
  4 O    -2.47826    0.00069   -0.42191
  5 O    -0.00000    0.00091    2.30785
  6 O    -0.00000    0.01188   -3.06635
  7 Mo    0.00000   -0.19113    0.15033
  8 Mo   -0.00000    0.00718   -0.53084
  9 O     2.62576    0.00893   -0.21829
 10 O    -2.62576    0.00893   -0.21829
 11 O     0.00000   -0.00009    2.31928
 12 O     0.00000   -0.01576   -0.28850
 13 Mo   -0.00000    0.05201    0.29885
 14 Mo    0.00000   -0.02599    0.02509
 15 O     0.05288   -0.00074   -0.00434
 16 O    -0.05288   -0.00074   -0.00434
 17 O    -0.00000    0.23192   -3.72841
 18 O     0.00000   -0.10981    0.10748
 19 Mo    0.00000   -0.09787    0.59284
 20 Mo    0.00000   -0.39966    5.79871
 21 O     0.31203   -0.75119   -0.60136
 22 O    -0.31203   -0.75119   -0.60136
 23 O     0.00000   -0.24036   -0.61985
 24 O     0.00000   -0.00411    0.81808
 25 Mo    0.00000   -0.00552   -3.12848
 26 Mo    0.00000   -0.00184    2.34150
 27 O     2.47818   -0.00145   -0.42107
 28 O    -2.47818   -0.00145   -0.42107
 29 O    -0.00000    0.01292    2.30129
 30 O     0.00000   -0.01541   -3.03310
 31 Mo   -0.00000    0.20613    0.14052
 32 Mo    0.00000   -0.03407   -0.39688
 33 O     2.62529   -0.01314   -0.22918
 34 O    -2.62529   -0.01314   -0.22918
 35 O    -0.00000    0.06456    2.32002
 36 O    -0.00000    0.02184   -0.25341
 37 Mo   -0.00000    0.04230    0.56791
 38 Mo   -0.00000    0.05823    0.25326
 39 O     0.10635   -0.00212   -0.05668
 40 O    -0.10635   -0.00212   -0.05668
 41 O     0.00000   -0.80846   -3.35944
 42 O    -0.00000    0.13597   -0.31097
 43 Mo   -0.00000    0.15225   -0.02286
 44 Mo   -0.00000    1.01536    6.98450
 45 O     2.66964   -0.33958   -2.23591
 46 O    -2.66964   -0.33958   -2.23591
 47 O    -0.00000    0.51819   -0.38833
 48 O    -0.00000    0.00356    0.82048
 49 Mo   -0.00000    0.00111   -3.11017
 50 Mo    0.00000   -0.00155    2.33206
 51 O     2.46865    0.00312   -0.42301
 52 O    -2.46865    0.00312   -0.42301
 53 O     0.00000   -0.00422    2.30831
 54 O    -0.00000    0.00895   -3.02612
 55 Mo   -0.00000    0.00614    0.38309
 56 Mo   -0.00000    0.03414   -0.49809
 57 O     2.60972    0.00529   -0.24751
 58 O    -2.60972    0.00529   -0.24751
 59 O     0.00000   -0.06482    2.35845
 60 O     0.00000   -0.04773   -0.13587
 61 Mo   -0.00000    0.02232    0.24256
 62 Mo    0.00000   -0.04379   -0.05611
 63 O     0.09208   -0.00875   -0.03638
 64 O    -0.09208   -0.00875   -0.03638
 65 O     0.00000   -0.06139    0.09915
 66 O    -0.00000    0.00470   -0.05446
 67 Mo    0.00000   -0.33586    0.80868
 68 Mo   -0.00000    0.14916    0.51748
 69 O     0.36235    0.92857   -0.66939
 70 O    -0.36235    0.92857   -0.66939
 71 O     0.00000   -0.12409   -0.35678
 72 N    -0.00000    1.99661    0.38878
 73 N     0.00000   -1.82674    0.07032

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.501967   24.274245    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.605632   24.195075    ( 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  02:40:55  -3.01   +inf  -623.142577    3      1      
iter:   2  02:44:01  -3.16  -2.81  -623.459314    4      1      
iter:   3  02:47:07  -3.15  -2.26  -623.468161    3      1      
iter:   4  02:50:12  -3.76  -2.34  -623.109290    3      1      
iter:   5  02:53:19  -4.03  -2.99  -623.083831    3      1      
iter:   6  02:56:26  -4.61  -3.60  -623.084549    2      1      
iter:   7  02:59:32  -4.81  -3.93  -623.083004    3      1      
iter:   8  03:02:38  -4.98  -3.50  -623.084895    3      1      
iter:   9  03:05:45  -5.18  -4.11  -623.085995    2      1      
iter:  10  03:08:53  -5.51  -3.87  -623.084848    3      1      
iter:  11  03:12:00  -5.73  -4.01  -623.084240    3      1      
iter:  12  03:15:08  -6.01  -4.16  -623.085503    2      1      
iter:  13  03:18:14  -6.27  -4.10  -623.085084    2      1      
iter:  14  03:21:21  -6.20  -4.33  -623.084574    2      1      
iter:  15  03:24:28  -6.57  -4.67  -623.084502    2      1      
iter:  16  03:27:35  -6.87  -4.63  -623.084628    2      1      
iter:  17  03:30:42  -7.22  -4.89  -623.084499    2      1      
iter:  18  03:33:48  -7.39  -4.72  -623.084783    2      1      
iter:  19  03:36:55  -7.91  -4.98  -623.084648    2      1      

Converged after 19 iterations.

Dipole moment: (-59.248643, -43.056941, -0.996703) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +210.773444
Potential:     -415.100872
External:        +0.000000
XC:            -430.538117
Entropy (-ST):   -1.350658
Local:          +12.456226
--------------------------
Free energy:   -623.759977
Extrapolated:  -623.084648

Fermi level: -5.81190

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.69062    0.05093
  0   316     -5.64970    0.03665
  0   317     -5.61268    0.02667
  0   318     -5.60405    0.02471

  1   315     -5.93312    0.34252
  1   316     -5.91628    0.32870
  1   317     -5.84162    0.25500
  1   318     -5.82274    0.23425



Forces in eV/Ang:
  0 O    -0.00000    0.00532    0.81914
  1 Mo    0.00000   -0.00761   -3.11522
  2 Mo    0.00000   -0.00030    2.35350
  3 O     2.47934    0.00068   -0.42157
  4 O    -2.47934    0.00068   -0.42157
  5 O    -0.00000    0.00112    2.30731
  6 O    -0.00000    0.01189   -3.06562
  7 Mo    0.00000   -0.19108    0.15082
  8 Mo   -0.00000    0.00779   -0.52841
  9 O     2.62537    0.00898   -0.21785
 10 O    -2.62537    0.00898   -0.21785
 11 O     0.00000    0.00004    2.32033
 12 O     0.00000   -0.01801   -0.28907
 13 Mo   -0.00000    0.04408    0.29401
 14 Mo    0.00000   -0.02597    0.02250
 15 O     0.05312   -0.00013   -0.00326
 16 O    -0.05312   -0.00013   -0.00326
 17 O    -0.00000    0.27287   -3.64981
 18 O     0.00000   -0.10564    0.10809
 19 Mo    0.00000   -0.10066    0.59780
 20 Mo    0.00000   -0.47144    5.94699
 21 O     0.29366   -0.73527   -0.58976
 22 O    -0.29366   -0.73527   -0.58976
 23 O     0.00000   -0.24062   -0.61875
 24 O     0.00000   -0.00438    0.81792
 25 Mo    0.00000   -0.00440   -3.12806
 26 Mo    0.00000   -0.00171    2.34278
 27 O     2.47926   -0.00148   -0.42078
 28 O    -2.47926   -0.00148   -0.42078
 29 O    -0.00000    0.01224    2.30149
 30 O     0.00000   -0.01532   -3.03233
 31 Mo   -0.00000    0.20581    0.14103
 32 Mo    0.00000   -0.03391   -0.39621
 33 O     2.62473   -0.01303   -0.22907
 34 O    -2.62473   -0.01303   -0.22907
 35 O    -0.00000    0.06472    2.32050
 36 O    -0.00000    0.02600   -0.25391
 37 Mo   -0.00000    0.04235    0.56651
 38 Mo   -0.00000    0.05742    0.25586
 39 O     0.10695   -0.00276   -0.05608
 40 O    -0.10695   -0.00276   -0.05608
 41 O     0.00000   -0.79456   -3.39979
 42 O    -0.00000    0.13392   -0.31353
 43 Mo   -0.00000    0.15707   -0.02183
 44 Mo   -0.00000    1.03036    7.07656
 45 O     2.59473   -0.32136   -2.20841
 46 O    -2.59473   -0.32136   -2.20841
 47 O    -0.00000    0.51187   -0.39206
 48 O    -0.00000    0.00358    0.82008
 49 Mo   -0.00000    0.00170   -3.10943
 50 Mo    0.00000   -0.00156    2.33310
 51 O     2.46974    0.00310   -0.42269
 52 O    -2.46974    0.00310   -0.42269
 53 O     0.00000   -0.00383    2.30887
 54 O    -0.00000    0.00896   -3.02525
 55 Mo   -0.00000    0.00594    0.38355
 56 Mo   -0.00000    0.03327   -0.49967
 57 O     2.61018    0.00538   -0.24709
 58 O    -2.61018    0.00538   -0.24709
 59 O     0.00000   -0.06477    2.35862
 60 O     0.00000   -0.04514   -0.13086
 61 Mo   -0.00000    0.01586    0.24184
 62 Mo    0.00000   -0.04327   -0.05315
 63 O     0.09133   -0.00872   -0.03636
 64 O    -0.09133   -0.00872   -0.03636
 65 O     0.00000   -0.05893    0.09500
 66 O    -0.00000    0.00958   -0.05961
 67 Mo    0.00000   -0.33205    0.81630
 68 Mo   -0.00000    0.11080    0.51996
 69 O     0.37240    0.94186   -0.67841
 70 O    -0.37240    0.94186   -0.67841
 71 O     0.00000   -0.12312   -0.36023
 72 N    -0.00000    1.94535    0.18562
 73 N     0.00000   -1.77540   -0.08549

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.490494   24.267943    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.585930   24.185293    ( 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  03:48:56  -3.20   +inf  -623.137801    3      1      
iter:   2  03:52:05  -2.94  -2.74  -624.270672    3      1      
iter:   3  03:55:13  -3.07  -2.07  -623.279647    3      1      
iter:   4  03:58:21  -3.75  -2.39  -623.108489    3      1      
iter:   5  04:01:27  -4.22  -3.06  -623.102974    3      1      
iter:   6  04:04:34  -5.05  -3.45  -623.098242    2      1      
iter:   7  04:07:41  -5.09  -3.80  -623.096730    2      1      
iter:   8  04:10:49  -5.10  -3.95  -623.097534    2      1      
iter:   9  04:13:57  -5.17  -4.02  -623.098438    2      1      
iter:  10  04:17:05  -5.48  -3.78  -623.095919    3      1      
iter:  11  04:20:11  -5.66  -3.93  -623.095843    3      1      
iter:  12  04:23:19  -6.11  -3.97  -623.096672    2      1      
iter:  13  04:26:26  -6.43  -4.32  -623.096894    2      1      
iter:  14  04:29:33  -6.25  -4.32  -623.096171    2      1      
iter:  15  04:32:40  -6.61  -4.40  -623.096726    2      1      
iter:  16  04:35:46  -6.89  -4.59  -623.096446    2      1      
iter:  17  04:38:52  -7.07  -4.88  -623.096553    2      1      
iter:  18  04:41:58  -7.39  -4.98  -623.096584    2      1      
iter:  19  04:45:05  -7.63  -4.95  -623.096635    2      1      

Converged after 19 iterations.

Dipole moment: (-59.248402, -43.056006, -0.988845) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +211.764366
Potential:     -415.888059
External:        +0.000000
XC:            -430.743828
Entropy (-ST):   -1.349035
Local:          +12.445403
--------------------------
Free energy:   -623.771152
Extrapolated:  -623.096635

Fermi level: -5.80459

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.68295    0.05079
  0   316     -5.64297    0.03683
  0   317     -5.60712    0.02709
  0   318     -5.59676    0.02472

  1   315     -5.92689    0.34338
  1   316     -5.90889    0.32864
  1   317     -5.83405    0.25473
  1   318     -5.81566    0.23451



Forces in eV/Ang:
  0 O    -0.00000    0.00523    0.81909
  1 Mo    0.00000   -0.00635   -3.11565
  2 Mo    0.00000   -0.00030    2.35337
  3 O     2.47852    0.00070   -0.42163
  4 O    -2.47852    0.00070   -0.42163
  5 O    -0.00000    0.00094    2.30756
  6 O    -0.00000    0.01190   -3.06615
  7 Mo    0.00000   -0.19114    0.15045
  8 Mo   -0.00000    0.00729   -0.53005
  9 O     2.62557    0.00895   -0.21822
 10 O    -2.62557    0.00895   -0.21822
 11 O     0.00000   -0.00007    2.31968
 12 O     0.00000   -0.01611   -0.28872
 13 Mo   -0.00000    0.05106    0.29828
 14 Mo    0.00000   -0.02609    0.02436
 15 O     0.05282   -0.00068   -0.00417
 16 O    -0.05282   -0.00068   -0.00417
 17 O    -0.00000    0.23920   -3.72193
 18 O     0.00000   -0.10915    0.10740
 19 Mo    0.00000   -0.09901    0.59496
 20 Mo    0.00000   -0.40957    5.82218
 21 O     0.30957   -0.74967   -0.59916
 22 O    -0.30957   -0.74967   -0.59916
 23 O     0.00000   -0.24070   -0.62000
 24 O     0.00000   -0.00416    0.81839
 25 Mo    0.00000   -0.00531   -3.12817
 26 Mo    0.00000   -0.00181    2.34259
 27 O     2.47844   -0.00146   -0.42080
 28 O    -2.47844   -0.00146   -0.42080
 29 O    -0.00000    0.01281    2.30114
 30 O     0.00000   -0.01540   -3.03288
 31 Mo   -0.00000    0.20609    0.14065
 32 Mo    0.00000   -0.03406   -0.39649
 33 O     2.62510   -0.01310   -0.22917
 34 O    -2.62510   -0.01310   -0.22917
 35 O    -0.00000    0.06446    2.32022
 36 O    -0.00000    0.02256   -0.25345
 37 Mo   -0.00000    0.04198    0.56850
 38 Mo   -0.00000    0.05798    0.25381
 39 O     0.10639   -0.00209   -0.05675
 40 O    -0.10639   -0.00209   -0.05675
 41 O     0.00000   -0.80590   -3.37106
 42 O    -0.00000    0.13584   -0.31144
 43 Mo   -0.00000    0.15362   -0.02165
 44 Mo   -0.00000    1.02085    7.00584
 45 O     2.65671   -0.33553   -2.22953
 46 O    -2.65671   -0.33553   -2.22953
 47 O    -0.00000    0.51675   -0.38912
 48 O    -0.00000    0.00357    0.82076
 49 Mo   -0.00000    0.00121   -3.10979
 50 Mo    0.00000   -0.00156    2.33310
 51 O     2.46891    0.00312   -0.42274
 52 O    -2.46891    0.00312   -0.42274
 53 O     0.00000   -0.00415    2.30819
 54 O    -0.00000    0.00895   -3.02588
 55 Mo   -0.00000    0.00612    0.38312
 56 Mo   -0.00000    0.03397   -0.49816
 57 O     2.60969    0.00528   -0.24747
 58 O    -2.60969    0.00528   -0.24747
 59 O     0.00000   -0.06473    2.35851
 60 O     0.00000   -0.04730   -0.13506
 61 Mo   -0.00000    0.02087    0.24296
 62 Mo    0.00000   -0.04352   -0.05548
 63 O     0.09211   -0.00881   -0.03628
 64 O    -0.09211   -0.00881   -0.03628
 65 O     0.00000   -0.06125    0.09841
 66 O    -0.00000    0.00545   -0.05503
 67 Mo    0.00000   -0.33478    0.80981
 68 Mo   -0.00000    0.14325    0.51819
 69 O     0.36580    0.93203   -0.67115
 70 O    -0.36580    0.93203   -0.67115
 71 O     0.00000   -0.12355   -0.35760
 72 N    -0.00000    2.00610    0.35947
 73 N     0.00000   -1.81976    0.03534

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.490422   24.267384    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.585943   24.184792    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:57:02  -4.91   +inf  -623.102096    3      1      
iter:   2  05:00:11  -3.39  -2.94  -623.721071    3      1      
iter:   3  05:03:21  -3.64  -2.22  -623.096865    3      1      
iter:   4  05:06:30  -4.37  -3.69  -623.095823    3      1      
iter:   5  05:09:40  -4.91  -4.29  -623.096482    2      1      
iter:   6  05:12:49  -5.21  -4.49  -623.096046    2      1      
iter:   7  05:16:00  -5.55  -4.82  -623.096190    2      1      
iter:   8  05:19:10  -5.84  -5.00  -623.096210    2      1      
iter:   9  05:22:19  -6.18  -4.99  -623.096142    2      1      
iter:  10  05:25:28  -6.49  -5.15  -623.096185    2      1      
iter:  11  05:28:37  -6.74  -5.17  -623.096140    2      1      
iter:  12  05:31:46  -7.04  -5.37  -623.096159    2      1      
iter:  13  05:34:57  -7.24  -5.29  -623.096118    2      1      
iter:  14  05:38:07  -7.51  -5.54  -623.096130    2      1      

Converged after 14 iterations.

Dipole moment: (-59.248437, -43.055755, -0.988806) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +211.794819
Potential:     -415.907005
External:        +0.000000
XC:            -430.755186
Entropy (-ST):   -1.349247
Local:          +12.445867
--------------------------
Free energy:   -623.770754
Extrapolated:  -623.096130

Fermi level: -5.80451

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.68307    0.05087
  0   316     -5.64279    0.03680
  0   317     -5.60720    0.02712
  0   318     -5.59674    0.02473

  1   315     -5.92677    0.34335
  1   316     -5.90889    0.32871
  1   317     -5.83411    0.25488
  1   318     -5.81555    0.23448



Forces in eV/Ang:
  0 O    -0.00000    0.00523    0.81832
  1 Mo    0.00000   -0.00632   -3.11506
  2 Mo    0.00000   -0.00029    2.35326
  3 O     2.47917    0.00068   -0.42147
  4 O    -2.47917    0.00068   -0.42147
  5 O    -0.00000    0.00095    2.30826
  6 O    -0.00000    0.01188   -3.06540
  7 Mo    0.00000   -0.19108    0.15100
  8 Mo   -0.00000    0.00731   -0.52968
  9 O     2.62567    0.00894   -0.21805
 10 O    -2.62567    0.00894   -0.21805
 11 O     0.00000   -0.00008    2.31988
 12 O     0.00000   -0.01638   -0.28862
 13 Mo   -0.00000    0.05127    0.29947
 14 Mo    0.00000   -0.02601    0.02488
 15 O     0.05279   -0.00064   -0.00430
 16 O    -0.05279   -0.00064   -0.00430
 17 O    -0.00000    0.24003   -3.72354
 18 O     0.00000   -0.10910    0.10732
 19 Mo    0.00000   -0.09843    0.59413
 20 Mo    0.00000   -0.41550    5.81435
 21 O     0.31058   -0.75065   -0.60098
 22 O    -0.31058   -0.75065   -0.60098
 23 O     0.00000   -0.24100   -0.61990
 24 O     0.00000   -0.00416    0.81762
 25 Mo    0.00000   -0.00530   -3.12756
 26 Mo    0.00000   -0.00182    2.34248
 27 O     2.47909   -0.00145   -0.42064
 28 O    -2.47909   -0.00145   -0.42064
 29 O    -0.00000    0.01280    2.30180
 30 O     0.00000   -0.01545   -3.03214
 31 Mo   -0.00000    0.20606    0.14118
 32 Mo    0.00000   -0.03410   -0.39606
 33 O     2.62519   -0.01313   -0.22900
 34 O    -2.62519   -0.01313   -0.22900
 35 O    -0.00000    0.06456    2.32043
 36 O    -0.00000    0.02297   -0.25363
 37 Mo   -0.00000    0.04187    0.57033
 38 Mo   -0.00000    0.05807    0.25473
 39 O     0.10628   -0.00228   -0.05681
 40 O    -0.10628   -0.00228   -0.05681
 41 O     0.00000   -0.80659   -3.37243
 42 O    -0.00000    0.13573   -0.31182
 43 Mo   -0.00000    0.15426   -0.02306
 44 Mo   -0.00000    1.02337    7.00338
 45 O     2.66105   -0.33519   -2.23384
 46 O    -2.66105   -0.33519   -2.23384
 47 O    -0.00000    0.51703   -0.38864
 48 O    -0.00000    0.00357    0.81998
 49 Mo   -0.00000    0.00117   -3.10921
 50 Mo    0.00000   -0.00155    2.33298
 51 O     2.46957    0.00312   -0.42258
 52 O    -2.46957    0.00312   -0.42258
 53 O     0.00000   -0.00415    2.30881
 54 O    -0.00000    0.00899   -3.02518
 55 Mo   -0.00000    0.00611    0.38372
 56 Mo   -0.00000    0.03400   -0.49780
 57 O     2.60978    0.00532   -0.24727
 58 O    -2.60978    0.00532   -0.24727
 59 O     0.00000   -0.06479    2.35891
 60 O     0.00000   -0.04741   -0.13539
 61 Mo   -0.00000    0.02049    0.24408
 62 Mo    0.00000   -0.04371   -0.05478
 63 O     0.09166   -0.00864   -0.03659
 64 O    -0.09166   -0.00864   -0.03659
 65 O     0.00000   -0.06138    0.09894
 66 O    -0.00000    0.00559   -0.05599
 67 Mo    0.00000   -0.33534    0.80988
 68 Mo   -0.00000    0.14268    0.51680
 69 O     0.36515    0.93308   -0.67161
 70 O    -0.36515    0.93308   -0.67161
 71 O     0.00000   -0.12394   -0.35733
 72 N    -0.00000    1.99490    0.37363
 73 N     0.00000   -1.81945    0.05159

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.493791   24.265244    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.592898   24.184558    ( 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  05:45:02  -4.20   +inf  -623.087866    3      1      
iter:   2  05:48:11  -3.96  -3.24  -623.262114    3      1      
iter:   3  05:51:20  -4.22  -2.51  -623.088278    3      1      
iter:   4  05:54:28  -5.00  -3.86  -623.089871    3      1      
iter:   5  05:57:37  -5.40  -4.00  -623.089624    3      1      
iter:   6  06:00:46  -5.57  -4.13  -623.088970    2      1      
iter:   7  06:03:55  -6.06  -4.52  -623.089532    2      1      
iter:   8  06:07:04  -6.12  -4.31  -623.089294    2      1      
iter:   9  06:10:12  -6.34  -4.58  -623.089095    2      1      
iter:  10  06:13:22  -6.70  -4.88  -623.088950    1      1      
iter:  11  06:16:31  -7.00  -4.78  -623.089026    2      1      
iter:  12  06:19:41  -7.34  -5.01  -623.089038    2      1      
iter:  13  06:22:51  -7.60  -5.06  -623.089073    2      1      

Converged after 13 iterations.

Dipole moment: (-59.248546, -43.055383, -0.989904) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.089468
Potential:     -416.149976
External:        +0.000000
XC:            -430.797826
Entropy (-ST):   -1.350263
Local:          +12.444393
--------------------------
Free energy:   -623.764204
Extrapolated:  -623.089073

Fermi level: -5.80547

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.68413    0.05091
  0   316     -5.64280    0.03651
  0   317     -5.60904    0.02733
  0   318     -5.59767    0.02472

  1   315     -5.92739    0.34308
  1   316     -5.90990    0.32875
  1   317     -5.83511    0.25492
  1   318     -5.81629    0.23424



Forces in eV/Ang:
  0 O    -0.00000    0.00526    0.81850
  1 Mo    0.00000   -0.00660   -3.11491
  2 Mo    0.00000   -0.00029    2.35320
  3 O     2.47927    0.00068   -0.42148
  4 O    -2.47927    0.00068   -0.42148
  5 O    -0.00000    0.00089    2.30758
  6 O    -0.00000    0.01186   -3.06551
  7 Mo    0.00000   -0.19099    0.15101
  8 Mo   -0.00000    0.00752   -0.52800
  9 O     2.62544    0.00893   -0.21796
 10 O    -2.62544    0.00893   -0.21796
 11 O     0.00000   -0.00008    2.32024
 12 O     0.00000   -0.01701   -0.29054
 13 Mo   -0.00000    0.05196    0.30317
 14 Mo    0.00000   -0.02625    0.02411
 15 O     0.05298   -0.00049   -0.00455
 16 O    -0.05298   -0.00049   -0.00455
 17 O    -0.00000    0.25223   -3.73562
 18 O     0.00000   -0.10843    0.10774
 19 Mo    0.00000   -0.10036    0.59760
 20 Mo    0.00000   -0.45492    5.81255
 21 O     0.31403   -0.75471   -0.60079
 22 O    -0.31403   -0.75471   -0.60079
 23 O     0.00000   -0.24335   -0.62116
 24 O     0.00000   -0.00423    0.81762
 25 Mo    0.00000   -0.00498   -3.12754
 26 Mo    0.00000   -0.00179    2.34246
 27 O     2.47919   -0.00146   -0.42065
 28 O    -2.47919   -0.00146   -0.42065
 29 O    -0.00000    0.01271    2.30130
 30 O     0.00000   -0.01539   -3.03222
 31 Mo   -0.00000    0.20597    0.14118
 32 Mo    0.00000   -0.03417   -0.39464
 33 O     2.62511   -0.01310   -0.22900
 34 O    -2.62511   -0.01310   -0.22900
 35 O    -0.00000    0.06465    2.32037
 36 O    -0.00000    0.02421   -0.25575
 37 Mo   -0.00000    0.04080    0.57754
 38 Mo   -0.00000    0.05779    0.25656
 39 O     0.10624   -0.00256   -0.05763
 40 O    -0.10624   -0.00256   -0.05763
 41 O     0.00000   -0.80217   -3.41075
 42 O    -0.00000    0.13520   -0.31315
 43 Mo   -0.00000    0.15929   -0.02405
 44 Mo   -0.00000    1.03548    7.01975
 45 O     2.65839   -0.32967   -2.22996
 46 O    -2.65839   -0.32967   -2.22996
 47 O    -0.00000    0.51522   -0.38981
 48 O    -0.00000    0.00359    0.82004
 49 Mo   -0.00000    0.00118   -3.10903
 50 Mo    0.00000   -0.00157    2.33290
 51 O     2.46967    0.00312   -0.42258
 52 O    -2.46967    0.00312   -0.42258
 53 O     0.00000   -0.00404    2.30820
 54 O    -0.00000    0.00891   -3.02527
 55 Mo   -0.00000    0.00612    0.38364
 56 Mo   -0.00000    0.03385   -0.49682
 57 O     2.60969    0.00535   -0.24719
 58 O    -2.60969    0.00535   -0.24719
 59 O     0.00000   -0.06481    2.35881
 60 O     0.00000   -0.04656   -0.13651
 61 Mo   -0.00000    0.01649    0.24765
 62 Mo    0.00000   -0.04352   -0.05323
 63 O     0.09171   -0.00832   -0.03711
 64 O    -0.09171   -0.00832   -0.03711
 65 O     0.00000   -0.06260    0.09980
 66 O    -0.00000    0.00699   -0.05838
 67 Mo    0.00000   -0.33430    0.81059
 68 Mo   -0.00000    0.13784    0.51744
 69 O     0.37325    0.94478   -0.67681
 70 O    -0.37325    0.94478   -0.67681
 71 O     0.00000   -0.12304   -0.35854
 72 N    -0.00000    1.96005    0.40708
 73 N     0.00000   -1.76747    0.06155

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.505248   24.259323    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.616509   24.184257    ( 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  06:43:41  -3.20   +inf  -623.067164    3      1      
iter:   2  06:46:44  -3.60  -3.11  -623.328752    3      1      
iter:   3  06:49:46  -3.96  -2.41  -623.064742    3      1      
iter:   4  06:52:49  -4.47  -3.45  -623.070026    3      1      
iter:   5  06:55:51  -4.73  -3.45  -623.066748    3      1      
iter:   6  06:58:54  -4.92  -3.76  -623.065050    2      1      
iter:   7  07:01:57  -5.30  -3.99  -623.068348    2      1      
iter:   8  07:05:00  -5.20  -3.66  -623.066386    2      1      
iter:   9  07:08:01  -5.52  -4.05  -623.065526    2      1      
iter:  10  07:11:03  -5.94  -4.42  -623.064997    2      1      
iter:  11  07:14:05  -6.18  -4.20  -623.065300    2      1      
iter:  12  07:17:07  -6.52  -4.45  -623.065462    2      1      
iter:  13  07:20:09  -6.81  -4.69  -623.065450    2      1      
iter:  14  07:23:10  -7.15  -4.72  -623.065459    2      1      
iter:  15  07:26:12  -7.04  -4.79  -623.066075    2      1      
iter:  16  07:29:05  -6.85  -4.35  -623.065333    2      1      
iter:  17  07:32:08  -7.46  -4.70  -623.065493    2      1      

Converged after 17 iterations.

Dipole moment: (-59.248912, -43.054401, -0.993967) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.830394
Potential:     -416.750683
External:        +0.000000
XC:            -430.908233
Entropy (-ST):   -1.353452
Local:          +12.439756
--------------------------
Free energy:   -623.742219
Extrapolated:  -623.065493

Fermi level: -5.80924

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.68805    0.05097
  0   316     -5.64352    0.03558
  0   317     -5.61604    0.02812
  0   318     -5.60124    0.02468

  1   315     -5.93001    0.34217
  1   316     -5.91362    0.32870
  1   317     -5.83880    0.25483
  1   318     -5.81939    0.23349



Forces in eV/Ang:
  0 O    -0.00000    0.00535    0.81908
  1 Mo    0.00000   -0.00751   -3.11424
  2 Mo    0.00000   -0.00025    2.35329
  3 O     2.47950    0.00066   -0.42134
  4 O    -2.47950    0.00066   -0.42134
  5 O    -0.00000    0.00061    2.30640
  6 O    -0.00000    0.01178   -3.06498
  7 Mo    0.00000   -0.19076    0.15077
  8 Mo   -0.00000    0.00821   -0.52392
  9 O     2.62426    0.00895   -0.21807
 10 O    -2.62426    0.00895   -0.21807
 11 O     0.00000    0.00002    2.32110
 12 O     0.00000   -0.01903   -0.29716
 13 Mo   -0.00000    0.05349    0.31306
 14 Mo    0.00000   -0.02691    0.02096
 15 O     0.05364    0.00019   -0.00521
 16 O    -0.05364    0.00019   -0.00521
 17 O    -0.00000    0.29092   -3.76731
 18 O     0.00000   -0.10627    0.10830
 19 Mo    0.00000   -0.10578    0.60762
 20 Mo    0.00000   -0.56249    5.83489
 21 O     0.32206   -0.76255   -0.60200
 22 O    -0.32206   -0.76255   -0.60200
 23 O     0.00000   -0.24927   -0.62207
 24 O     0.00000   -0.00442    0.81759
 25 Mo    0.00000   -0.00389   -3.12726
 26 Mo    0.00000   -0.00173    2.34262
 27 O     2.47940   -0.00148   -0.42053
 28 O    -2.47940   -0.00148   -0.42053
 29 O    -0.00000    0.01252    2.30067
 30 O     0.00000   -0.01523   -3.03153
 31 Mo   -0.00000    0.20577    0.14105
 32 Mo    0.00000   -0.03433   -0.39152
 33 O     2.62438   -0.01305   -0.22936
 34 O    -2.62438   -0.01305   -0.22936
 35 O    -0.00000    0.06487    2.31980
 36 O    -0.00000    0.02809   -0.26251
 37 Mo   -0.00000    0.03942    0.60102
 38 Mo   -0.00000    0.05744    0.26129
 39 O     0.10650   -0.00353   -0.06002
 40 O    -0.10650   -0.00353   -0.06002
 41 O     0.00000   -0.78680   -3.54354
 42 O    -0.00000    0.13429   -0.31778
 43 Mo   -0.00000    0.17593   -0.02614
 44 Mo   -0.00000    1.07864    7.09979
 45 O     2.64291   -0.31372   -2.21868
 46 O    -2.64291   -0.31372   -2.21868
 47 O    -0.00000    0.50881   -0.39255
 48 O    -0.00000    0.00362    0.82026
 49 Mo   -0.00000    0.00113   -3.10833
 50 Mo    0.00000   -0.00160    2.33285
 51 O     2.46992    0.00313   -0.42248
 52 O    -2.46992    0.00313   -0.42248
 53 O     0.00000   -0.00365    2.30730
 54 O    -0.00000    0.00870   -3.02467
 55 Mo   -0.00000    0.00607    0.38340
 56 Mo   -0.00000    0.03325   -0.49502
 57 O     2.60906    0.00548   -0.24732
 58 O    -2.60906    0.00548   -0.24732
 59 O     0.00000   -0.06488    2.35835
 60 O     0.00000   -0.04363   -0.14084
 61 Mo   -0.00000    0.00270    0.25901
 62 Mo    0.00000   -0.04358   -0.04933
 63 O     0.09164   -0.00754   -0.03870
 64 O    -0.09164   -0.00754   -0.03870
 65 O     0.00000   -0.06467    0.10124
 66 O    -0.00000    0.01145   -0.06748
 67 Mo    0.00000   -0.33319    0.81504
 68 Mo   -0.00000    0.11473    0.52304
 69 O     0.39611    0.97776   -0.69299
 70 O    -0.39611    0.97776   -0.69299
 71 O     0.00000   -0.12070   -0.36063
 72 N    -0.00000    1.78686    0.38201
 73 N     0.00000   -1.70893    0.13439

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.497057   24.263036    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.599233   24.184264    ( 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  08:03:50  -3.48   +inf  -623.114146    3      1      
iter:   2  08:06:53  -3.37  -2.94  -623.596576    3      1      
iter:   3  08:09:55  -3.67  -2.18  -623.084902    3      1      
iter:   4  08:12:57  -4.26  -3.41  -623.082071    3      1      
iter:   5  08:16:00  -4.60  -3.66  -623.083562    2      1      
iter:   6  08:19:03  -4.97  -4.02  -623.082866    2      1      
iter:   7  08:22:04  -5.11  -4.02  -623.083333    2      1      
iter:   8  08:24:58  -5.30  -4.22  -623.083830    2      1      
iter:   9  08:28:01  -5.72  -4.14  -623.083575    2      1      
iter:  10  08:31:03  -6.12  -4.26  -623.083292    2      1      
iter:  11  08:34:07  -6.42  -4.46  -623.082964    2      1      
iter:  12  08:37:10  -6.55  -4.62  -623.083540    2      1      
iter:  13  08:40:12  -6.78  -4.33  -623.083071    2      1      
iter:  14  08:43:14  -7.13  -4.90  -623.083146    2      1      
iter:  15  08:46:16  -7.30  -4.89  -623.083067    2      1      
iter:  16  08:49:18  -7.68  -5.06  -623.083012    2      1      

Converged after 16 iterations.

Dipole moment: (-59.248645, -43.055093, -0.990776) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.313524
Potential:     -416.330376
External:        +0.000000
XC:            -430.838300
Entropy (-ST):   -1.351212
Local:          +12.447746
--------------------------
Free energy:   -623.758618
Extrapolated:  -623.083012

Fermi level: -5.80595

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.68481    0.05099
  0   316     -5.64238    0.03623
  0   317     -5.61037    0.02754
  0   318     -5.59811    0.02471

  1   315     -5.92749    0.34278
  1   316     -5.91032    0.32869
  1   317     -5.83568    0.25501
  1   318     -5.81654    0.23398



Forces in eV/Ang:
  0 O    -0.00000    0.00529    0.81850
  1 Mo    0.00000   -0.00686   -3.11394
  2 Mo    0.00000   -0.00026    2.35408
  3 O     2.47970    0.00069   -0.42117
  4 O    -2.47970    0.00069   -0.42117
  5 O    -0.00000    0.00078    2.30766
  6 O    -0.00000    0.01185   -3.06476
  7 Mo    0.00000   -0.19091    0.15160
  8 Mo   -0.00000    0.00775   -0.52600
  9 O     2.62481    0.00895   -0.21763
 10 O    -2.62481    0.00895   -0.21763
 11 O     0.00000   -0.00005    2.32017
 12 O     0.00000   -0.01765   -0.29288
 13 Mo   -0.00000    0.05268    0.30569
 14 Mo    0.00000   -0.02647    0.02298
 15 O     0.05309   -0.00030   -0.00441
 16 O    -0.05309   -0.00030   -0.00441
 17 O    -0.00000    0.26310   -3.74774
 18 O     0.00000   -0.10780    0.10778
 19 Mo    0.00000   -0.10252    0.59971
 20 Mo    0.00000   -0.47903    5.81383
 21 O     0.31632   -0.75721   -0.60295
 22 O    -0.31632   -0.75721   -0.60295
 23 O     0.00000   -0.24466   -0.62106
 24 O     0.00000   -0.00429    0.81747
 25 Mo    0.00000   -0.00470   -3.12670
 26 Mo    0.00000   -0.00178    2.34334
 27 O     2.47959   -0.00146   -0.42035
 28 O    -2.47959   -0.00146   -0.42035
 29 O    -0.00000    0.01270    2.30153
 30 O     0.00000   -0.01535   -3.03137
 31 Mo   -0.00000    0.20590    0.14183
 32 Mo    0.00000   -0.03423   -0.39297
 33 O     2.62462   -0.01310   -0.22873
 34 O    -2.62462   -0.01310   -0.22873
 35 O    -0.00000    0.06469    2.31980
 36 O    -0.00000    0.02524   -0.25787
 37 Mo   -0.00000    0.04027    0.58494
 38 Mo   -0.00000    0.05784    0.25779
 39 O     0.10641   -0.00270   -0.05799
 40 O    -0.10641   -0.00270   -0.05799
 41 O     0.00000   -0.79837   -3.44631
 42 O    -0.00000    0.13533   -0.31466
 43 Mo   -0.00000    0.16461   -0.02465
 44 Mo   -0.00000    1.05413    7.05306
 45 O     2.65454   -0.32523   -2.22812
 46 O    -2.65454   -0.32523   -2.22812
 47 O    -0.00000    0.51313   -0.39028
 48 O    -0.00000    0.00360    0.81994
 49 Mo   -0.00000    0.00119   -3.10804
 50 Mo    0.00000   -0.00159    2.33373
 51 O     2.47012    0.00311   -0.42228
 52 O    -2.47012    0.00311   -0.42228
 53 O     0.00000   -0.00393    2.30845
 54 O    -0.00000    0.00883   -3.02446
 55 Mo   -0.00000    0.00610    0.38426
 56 Mo   -0.00000    0.03364   -0.49536
 57 O     2.60924    0.00539   -0.24687
 58 O    -2.60924    0.00539   -0.24687
 59 O     0.00000   -0.06483    2.35830
 60 O     0.00000   -0.04567   -0.13819
 61 Mo   -0.00000    0.01255    0.25093
 62 Mo    0.00000   -0.04369   -0.05231
 63 O     0.09176   -0.00823   -0.03711
 64 O    -0.09176   -0.00823   -0.03711
 65 O     0.00000   -0.06307    0.10056
 66 O    -0.00000    0.00793   -0.06060
 67 Mo    0.00000   -0.33403    0.81066
 68 Mo   -0.00000    0.13102    0.51651
 69 O     0.37945    0.95255   -0.68207
 70 O    -0.37945    0.95255   -0.68207
 71 O     0.00000   -0.12225   -0.35939
 72 N    -0.00000    1.90731    0.42758
 73 N     0.00000   -1.73930    0.05764

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.497104   24.263111    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.599711   24.183882    ( 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  09:12:42  -5.15   +inf  -623.095812    3      1      
iter:   2  09:15:44  -3.92  -3.17  -623.205201    3      1      
iter:   3  09:18:36  -4.17  -2.47  -623.084922    3      1      
iter:   4  09:21:38  -4.75  -3.55  -623.082380    3      1      
iter:   5  09:24:40  -5.36  -4.58  -623.082507    2      1      
iter:   6  09:27:42  -5.78  -4.73  -623.082284    2      1      
iter:   7  09:30:44  -6.07  -5.12  -623.082367    2      1      
iter:   8  09:33:46  -6.38  -5.18  -623.082339    2      1      
iter:   9  09:36:47  -6.70  -5.36  -623.082339    2      1      
iter:  10  09:39:49  -7.06  -5.44  -623.082303    2      1      
iter:  11  09:42:50  -7.43  -5.62  -623.082295    2      1      

Converged after 11 iterations.

Dipole moment: (-59.248649, -43.054967, -0.990854) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.349244
Potential:     -416.357320
External:        +0.000000
XC:            -430.842409
Entropy (-ST):   -1.351192
Local:          +12.443786
--------------------------
Free energy:   -623.757891
Extrapolated:  -623.082295

Fermi level: -5.80625

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.68493    0.05092
  0   316     -5.64260    0.03621
  0   317     -5.61087    0.02759
  0   318     -5.59838    0.02471

  1   315     -5.92783    0.34281
  1   316     -5.91062    0.32869
  1   317     -5.83584    0.25486
  1   318     -5.81686    0.23399



Forces in eV/Ang:
  0 O    -0.00000    0.00529    0.81877
  1 Mo    0.00000   -0.00686   -3.11475
  2 Mo    0.00000   -0.00027    2.35306
  3 O     2.47917    0.00067   -0.42159
  4 O    -2.47917    0.00067   -0.42159
  5 O    -0.00000    0.00077    2.30691
  6 O    -0.00000    0.01185   -3.06597
  7 Mo    0.00000   -0.19092    0.15059
  8 Mo   -0.00000    0.00773   -0.52703
  9 O     2.62498    0.00895   -0.21818
 10 O    -2.62498    0.00895   -0.21818
 11 O     0.00000   -0.00006    2.32004
 12 O     0.00000   -0.01770   -0.29305
 13 Mo   -0.00000    0.05263    0.30610
 14 Mo    0.00000   -0.02647    0.02298
 15 O     0.05325   -0.00029   -0.00466
 16 O    -0.05325   -0.00029   -0.00466
 17 O    -0.00000    0.26348   -3.74783
 18 O     0.00000   -0.10784    0.10799
 19 Mo    0.00000   -0.10221    0.60034
 20 Mo    0.00000   -0.48492    5.81729
 21 O     0.31692   -0.75733   -0.60204
 22 O    -0.31692   -0.75733   -0.60204
 23 O     0.00000   -0.24504   -0.62098
 24 O     0.00000   -0.00428    0.81774
 25 Mo    0.00000   -0.00468   -3.12750
 26 Mo    0.00000   -0.00177    2.34232
 27 O     2.47908   -0.00146   -0.42077
 28 O    -2.47908   -0.00146   -0.42077
 29 O    -0.00000    0.01270    2.30079
 30 O     0.00000   -0.01533   -3.03264
 31 Mo   -0.00000    0.20590    0.14081
 32 Mo    0.00000   -0.03424   -0.39388
 33 O     2.62480   -0.01310   -0.22928
 34 O    -2.62480   -0.01310   -0.22928
 35 O    -0.00000    0.06472    2.31986
 36 O    -0.00000    0.02534   -0.25818
 37 Mo   -0.00000    0.04039    0.58498
 38 Mo   -0.00000    0.05787    0.25776
 39 O     0.10644   -0.00277   -0.05829
 40 O    -0.10644   -0.00277   -0.05829
 41 O     0.00000   -0.79800   -3.45383
 42 O    -0.00000    0.13515   -0.31442
 43 Mo   -0.00000    0.16460   -0.02485
 44 Mo   -0.00000    1.05015    7.04533
 45 O     2.65591   -0.32638   -2.22748
 46 O    -2.65591   -0.32638   -2.22748
 47 O    -0.00000    0.51350   -0.39028
 48 O    -0.00000    0.00359    0.82025
 49 Mo   -0.00000    0.00118   -3.10885
 50 Mo    0.00000   -0.00159    2.33270
 51 O     2.46958    0.00313   -0.42271
 52 O    -2.46958    0.00313   -0.42271
 53 O     0.00000   -0.00392    2.30764
 54 O    -0.00000    0.00883   -3.02571
 55 Mo   -0.00000    0.00612    0.38331
 56 Mo   -0.00000    0.03367   -0.49635
 57 O     2.60938    0.00539   -0.24741
 58 O    -2.60938    0.00539   -0.24741
 59 O     0.00000   -0.06484    2.35836
 60 O     0.00000   -0.04559   -0.13845
 61 Mo   -0.00000    0.01253    0.25094
 62 Mo    0.00000   -0.04371   -0.05250
 63 O     0.09180   -0.00816   -0.03746
 64 O    -0.09180   -0.00816   -0.03746
 65 O     0.00000   -0.06318    0.10062
 66 O    -0.00000    0.00812   -0.06076
 67 Mo    0.00000   -0.33439    0.81173
 68 Mo   -0.00000    0.13206    0.51865
 69 O     0.38000    0.95468   -0.68247
 70 O    -0.38000    0.95468   -0.68247
 71 O     0.00000   -0.12235   -0.35911
 72 N    -0.00000    1.89209    0.42257
 73 N     0.00000   -1.71688    0.06566

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.502237   24.265564    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.617193   24.179682    ( 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  09:57:57  -3.49   +inf  -623.061202    3      1      
iter:   2  10:00:59  -4.34  -3.66  -623.063946    3      1      
iter:   3  10:04:01  -4.56  -3.54  -623.061362    3      1      
iter:   4  10:07:03  -4.70  -3.07  -623.062483    2      1      
iter:   5  10:10:04  -5.09  -3.52  -623.059013    3      1      
iter:   6  10:13:05  -5.35  -3.71  -623.062225    3      1      
iter:   7  10:15:56  -5.32  -3.77  -623.060495    2      1      
iter:   8  10:18:56  -5.58  -4.36  -623.061271    2      1      
iter:   9  10:21:57  -5.89  -4.08  -623.060122    2      1      
iter:  10  10:24:57  -6.43  -4.34  -623.060151    2      1      
iter:  11  10:27:58  -6.56  -4.37  -623.060451    2      1      
iter:  12  10:30:58  -6.66  -4.45  -623.060383    2      1      
iter:  13  10:33:58  -6.93  -4.76  -623.060511    2      1      
iter:  14  10:36:58  -7.37  -4.88  -623.060388    2      1      
iter:  15  10:39:59  -7.54  -4.88  -623.060539    2      1      

Converged after 15 iterations.

Dipole moment: (-59.248918, -43.053243, -0.995928) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.632211
Potential:     -416.591386
External:        +0.000000
XC:            -430.866235
Entropy (-ST):   -1.353313
Local:          +12.441527
--------------------------
Free energy:   -623.737196
Extrapolated:  -623.060539

Fermi level: -5.81136

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.68985    0.05084
  0   316     -5.64514    0.03544
  0   317     -5.61852    0.02821
  0   318     -5.60323    0.02465

  1   315     -5.93200    0.34206
  1   316     -5.91553    0.32852
  1   317     -5.84070    0.25458
  1   318     -5.82139    0.23335



Forces in eV/Ang:
  0 O    -0.00000    0.00533    0.81929
  1 Mo    0.00000   -0.00716   -3.11434
  2 Mo    0.00000   -0.00028    2.35258
  3 O     2.47888    0.00070   -0.42150
  4 O    -2.47888    0.00070   -0.42150
  5 O    -0.00000    0.00055    2.30596
  6 O    -0.00000    0.01183   -3.06533
  7 Mo    0.00000   -0.19071    0.15052
  8 Mo   -0.00000    0.00788   -0.52501
  9 O     2.62413    0.00903   -0.21810
 10 O    -2.62413    0.00903   -0.21810
 11 O     0.00000    0.00005    2.32073
 12 O     0.00000   -0.01852   -0.29655
 13 Mo   -0.00000    0.05401    0.31009
 14 Mo    0.00000   -0.02696    0.02004
 15 O     0.05351    0.00017   -0.00446
 16 O    -0.05351    0.00017   -0.00446
 17 O    -0.00000    0.27228   -3.73885
 18 O     0.00000   -0.10659    0.10894
 19 Mo    0.00000   -0.10684    0.60405
 20 Mo    0.00000   -0.52061    5.93916
 21 O     0.32072   -0.75620   -0.59935
 22 O    -0.32072   -0.75620   -0.59935
 23 O     0.00000   -0.24818   -0.62114
 24 O     0.00000   -0.00435    0.81787
 25 Mo    0.00000   -0.00403   -3.12725
 26 Mo    0.00000   -0.00172    2.34203
 27 O     2.47880   -0.00150   -0.42069
 28 O    -2.47880   -0.00150   -0.42069
 29 O    -0.00000    0.01263    2.29990
 30 O     0.00000   -0.01512   -3.03195
 31 Mo   -0.00000    0.20575    0.14085
 32 Mo    0.00000   -0.03449   -0.39202
 33 O     2.62438   -0.01318   -0.22935
 34 O    -2.62438   -0.01318   -0.22935
 35 O    -0.00000    0.06489    2.31962
 36 O    -0.00000    0.02636   -0.26160
 37 Mo   -0.00000    0.04418    0.60039
 38 Mo   -0.00000    0.05694    0.26124
 39 O     0.10630   -0.00387   -0.05978
 40 O    -0.10630   -0.00387   -0.05978
 41 O     0.00000   -0.78845   -3.57960
 42 O    -0.00000    0.13436   -0.31708
 43 Mo   -0.00000    0.17173   -0.02797
 44 Mo   -0.00000    1.08440    7.08206
 45 O     2.64993   -0.33478   -2.21697
 46 O    -2.64993   -0.33478   -2.21697
 47 O    -0.00000    0.51231   -0.39276
 48 O    -0.00000    0.00361    0.82068
 49 Mo   -0.00000    0.00091   -3.10840
 50 Mo    0.00000   -0.00160    2.33225
 51 O     2.46930    0.00313   -0.42262
 52 O    -2.46930    0.00313   -0.42262
 53 O     0.00000   -0.00369    2.30656
 54 O    -0.00000    0.00863   -3.02511
 55 Mo   -0.00000    0.00601    0.38305
 56 Mo   -0.00000    0.03366   -0.49481
 57 O     2.60860    0.00544   -0.24734
 58 O    -2.60860    0.00544   -0.24734
 59 O     0.00000   -0.06494    2.35816
 60 O     0.00000   -0.04414   -0.14201
 61 Mo   -0.00000    0.00307    0.26106
 62 Mo    0.00000   -0.04288   -0.04985
 63 O     0.09211   -0.00730   -0.03906
 64 O    -0.09211   -0.00730   -0.03906
 65 O     0.00000   -0.06341    0.10032
 66 O    -0.00000    0.01132   -0.06803
 67 Mo    0.00000   -0.33545    0.81573
 68 Mo   -0.00000    0.12777    0.52708
 69 O     0.40304    0.98924   -0.70064
 70 O    -0.40304    0.98924   -0.70064
 71 O     0.00000   -0.12192   -0.36130
 72 N    -0.00000    1.74091    0.29866
 73 N     0.00000   -1.66791    0.16224

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.494474   24.266477    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.600030   24.182021    ( 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  11:03:29  -3.51   +inf  -623.076209    3      1      
iter:   2  11:06:32  -3.90  -3.28  -623.217697    3      1      
iter:   3  11:09:25  -4.24  -2.57  -623.077825    3      1      
iter:   4  11:12:27  -4.80  -3.78  -623.077320    3      1      
iter:   5  11:15:30  -5.05  -3.85  -623.077573    2      1      
iter:   6  11:18:33  -5.21  -4.05  -623.078153    2      1      
iter:   7  11:21:35  -5.36  -4.19  -623.077514    2      1      
iter:   8  11:24:36  -5.80  -4.30  -623.078677    2      1      
iter:   9  11:27:38  -6.21  -4.09  -623.077960    2      1      
iter:  10  11:30:41  -6.29  -4.44  -623.077857    2      1      
iter:  11  11:33:42  -6.35  -4.57  -623.077890    2      1      
iter:  12  11:36:38  -6.73  -4.68  -623.077845    2      1      
iter:  13  11:39:36  -7.09  -4.75  -623.077796    2      1      
iter:  14  11:42:37  -7.21  -4.92  -623.078334    2      1      
iter:  15  11:45:38  -7.17  -4.33  -623.077666    2      1      
iter:  16  11:48:39  -7.41  -4.76  -623.077706    2      1      

Converged after 16 iterations.

Dipole moment: (-59.248654, -43.054147, -0.992861) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.223301
Potential:     -416.261986
External:        +0.000000
XC:            -430.811616
Entropy (-ST):   -1.351578
Local:          +12.448384
--------------------------
Free energy:   -623.753495
Extrapolated:  -623.077706

Fermi level: -5.80805

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.68694    0.05100
  0   316     -5.64410    0.03612
  0   317     -5.61283    0.02762
  0   318     -5.60026    0.02472

  1   315     -5.92949    0.34270
  1   316     -5.91259    0.32884
  1   317     -5.83781    0.25504
  1   318     -5.81858    0.23390



Forces in eV/Ang:
  0 O    -0.00000    0.00527    0.81860
  1 Mo    0.00000   -0.00664   -3.11465
  2 Mo    0.00000   -0.00030    2.35335
  3 O     2.47952    0.00069   -0.42154
  4 O    -2.47952    0.00069   -0.42154
  5 O    -0.00000    0.00073    2.30742
  6 O    -0.00000    0.01183   -3.06528
  7 Mo    0.00000   -0.19084    0.15156
  8 Mo   -0.00000    0.00754   -0.52663
  9 O     2.62522    0.00898   -0.21779
 10 O    -2.62522    0.00898   -0.21779
 11 O     0.00000   -0.00003    2.32069
 12 O     0.00000   -0.01734   -0.29188
 13 Mo   -0.00000    0.05372    0.30519
 14 Mo    0.00000   -0.02650    0.02270
 15 O     0.05307   -0.00043   -0.00426
 16 O    -0.05307   -0.00043   -0.00426
 17 O    -0.00000    0.25087   -3.73678
 18 O     0.00000   -0.10800    0.10868
 19 Mo    0.00000   -0.10238    0.59885
 20 Mo    0.00000   -0.45290    5.87916
 21 O     0.31714   -0.75537   -0.60117
 22 O    -0.31714   -0.75537   -0.60117
 23 O     0.00000   -0.24462   -0.62130
 24 O     0.00000   -0.00423    0.81761
 25 Mo    0.00000   -0.00476   -3.12733
 26 Mo    0.00000   -0.00175    2.34261
 27 O     2.47945   -0.00147   -0.42072
 28 O    -2.47945   -0.00147   -0.42072
 29 O    -0.00000    0.01278    2.30104
 30 O     0.00000   -0.01531   -3.03194
 31 Mo   -0.00000    0.20585    0.14187
 32 Mo    0.00000   -0.03434   -0.39325
 33 O     2.62515   -0.01318   -0.22889
 34 O    -2.62515   -0.01318   -0.22889
 35 O    -0.00000    0.06468    2.32052
 36 O    -0.00000    0.02410   -0.25661
 37 Mo   -0.00000    0.04334    0.58623
 38 Mo   -0.00000    0.05744    0.25845
 39 O     0.10617   -0.00289   -0.05810
 40 O    -0.10617   -0.00289   -0.05810
 41 O     0.00000   -0.79877   -3.46457
 42 O    -0.00000    0.13529   -0.31481
 43 Mo   -0.00000    0.16176   -0.02433
 44 Mo   -0.00000    1.05904    7.05281
 45 O     2.65736   -0.33464   -2.22385
 46 O    -2.65736   -0.33464   -2.22385
 47 O    -0.00000    0.51486   -0.38963
 48 O    -0.00000    0.00358    0.82021
 49 Mo   -0.00000    0.00102   -3.10877
 50 Mo    0.00000   -0.00159    2.33301
 51 O     2.46992    0.00313   -0.42266
 52 O    -2.46992    0.00313   -0.42266
 53 O     0.00000   -0.00397    2.30792
 54 O    -0.00000    0.00884   -3.02505
 55 Mo   -0.00000    0.00610    0.38415
 56 Mo   -0.00000    0.03396   -0.49531
 57 O     2.60945    0.00538   -0.24702
 58 O    -2.60945    0.00538   -0.24702
 59 O     0.00000   -0.06482    2.35901
 60 O     0.00000   -0.04613   -0.13836
 61 Mo   -0.00000    0.01185    0.25368
 62 Mo    0.00000   -0.04330   -0.05142
 63 O     0.09191   -0.00796   -0.03766
 64 O    -0.09191   -0.00796   -0.03766
 65 O     0.00000   -0.06323    0.10149
 66 O    -0.00000    0.00790   -0.06157
 67 Mo    0.00000   -0.33439    0.81212
 68 Mo   -0.00000    0.13723    0.51835
 69 O     0.38333    0.95981   -0.68594
 70 O    -0.38333    0.95981   -0.68594
 71 O     0.00000   -0.12299   -0.35970
 72 N    -0.00000    1.91450    0.34461
 73 N     0.00000   -1.75509    0.10448

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.492935   24.266227    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.595979   24.183659    ( 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  12:12:10  -4.41   +inf  -623.123686    3      1      
iter:   2  12:15:13  -3.26  -2.86  -623.847413    3      1      
iter:   3  12:18:15  -3.50  -2.10  -623.084938    3      1      
iter:   4  12:21:17  -4.15  -3.43  -623.082596    3      1      
iter:   5  12:24:19  -4.61  -4.16  -623.083582    2      1      
iter:   6  12:27:20  -5.10  -3.99  -623.082242    2      1      
iter:   7  12:30:19  -5.40  -4.43  -623.082110    2      1      
iter:   8  12:33:13  -5.62  -4.49  -623.082246    2      1      
iter:   9  12:36:14  -5.84  -4.75  -623.082273    2      1      
iter:  10  12:39:15  -6.30  -4.64  -623.082025    2      1      
iter:  11  12:42:17  -6.55  -4.84  -623.082195    2      1      
iter:  12  12:45:18  -6.85  -4.89  -623.082087    2      1      
iter:  13  12:48:20  -7.06  -5.22  -623.082122    2      1      
iter:  14  12:51:21  -7.36  -5.25  -623.082072    2      1      
iter:  15  12:54:13  -7.57  -5.35  -623.082110    2      1      

Converged after 15 iterations.

Dipole moment: (-59.248621, -43.054566, -0.991560) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.069395
Potential:     -416.133124
External:        +0.000000
XC:            -430.790569
Entropy (-ST):   -1.350857
Local:          +12.447616
--------------------------
Free energy:   -623.757539
Extrapolated:  -623.082110

Fermi level: -5.80709

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.68567    0.05088
  0   316     -5.64377    0.03631
  0   317     -5.61122    0.02747
  0   318     -5.59921    0.02470

  1   315     -5.92877    0.34288
  1   316     -5.91140    0.32864
  1   317     -5.83663    0.25480
  1   318     -5.81776    0.23406



Forces in eV/Ang:
  0 O    -0.00000    0.00526    0.81853
  1 Mo    0.00000   -0.00656   -3.11486
  2 Mo    0.00000   -0.00029    2.35308
  3 O     2.47902    0.00069   -0.42151
  4 O    -2.47902    0.00069   -0.42151
  5 O    -0.00000    0.00077    2.30768
  6 O    -0.00000    0.01186   -3.06555
  7 Mo    0.00000   -0.19095    0.15107
  8 Mo   -0.00000    0.00749   -0.52780
  9 O     2.62506    0.00896   -0.21796
 10 O    -2.62506    0.00896   -0.21796
 11 O     0.00000   -0.00003    2.31988
 12 O     0.00000   -0.01707   -0.29147
 13 Mo   -0.00000    0.05294    0.30328
 14 Mo    0.00000   -0.02635    0.02351
 15 O     0.05307   -0.00038   -0.00437
 16 O    -0.05307   -0.00038   -0.00437
 17 O    -0.00000    0.24810   -3.73662
 18 O     0.00000   -0.10826    0.10825
 19 Mo    0.00000   -0.10152    0.59709
 20 Mo    0.00000   -0.44332    5.85347
 21 O     0.31663   -0.75454   -0.60271
 22 O    -0.31663   -0.75454   -0.60271
 23 O     0.00000   -0.24308   -0.62072
 24 O     0.00000   -0.00422    0.81761
 25 Mo    0.00000   -0.00492   -3.12749
 26 Mo    0.00000   -0.00178    2.34233
 27 O     2.47893   -0.00146   -0.42067
 28 O    -2.47893   -0.00146   -0.42067
 29 O    -0.00000    0.01280    2.30135
 30 O     0.00000   -0.01533   -3.03221
 31 Mo   -0.00000    0.20595    0.14134
 32 Mo    0.00000   -0.03424   -0.39437
 33 O     2.62486   -0.01314   -0.22901
 34 O    -2.62486   -0.01314   -0.22901
 35 O    -0.00000    0.06471    2.31987
 36 O    -0.00000    0.02365   -0.25629
 37 Mo   -0.00000    0.04273    0.58081
 38 Mo   -0.00000    0.05787    0.25677
 39 O     0.10624   -0.00270   -0.05774
 40 O    -0.10624   -0.00270   -0.05774
 41 O     0.00000   -0.80006   -3.43706
 42 O    -0.00000    0.13534   -0.31371
 43 Mo   -0.00000    0.16033   -0.02358
 44 Mo   -0.00000    1.04216    7.04707
 45 O     2.65547   -0.33226   -2.22610
 46 O    -2.65547   -0.33226   -2.22610
 47 O    -0.00000    0.51485   -0.38966
 48 O    -0.00000    0.00358    0.82015
 49 Mo   -0.00000    0.00110   -3.10895
 50 Mo    0.00000   -0.00158    2.33276
 51 O     2.46942    0.00312   -0.42261
 52 O    -2.46942    0.00312   -0.42261
 53 O     0.00000   -0.00402    2.30829
 54 O    -0.00000    0.00884   -3.02527
 55 Mo   -0.00000    0.00606    0.38381
 56 Mo   -0.00000    0.03395   -0.49620
 57 O     2.60926    0.00535   -0.24720
 58 O    -2.60926    0.00535   -0.24720
 59 O     0.00000   -0.06486    2.35835
 60 O     0.00000   -0.04626   -0.13790
 61 Mo   -0.00000    0.01464    0.24939
 62 Mo    0.00000   -0.04365   -0.05284
 63 O     0.09195   -0.00830   -0.03728
 64 O    -0.09195   -0.00830   -0.03728
 65 O     0.00000   -0.06259    0.09998
 66 O    -0.00000    0.00717   -0.06019
 67 Mo    0.00000   -0.33512    0.81182
 68 Mo   -0.00000    0.13741    0.51891
 69 O     0.37622    0.94935   -0.68044
 70 O    -0.37622    0.94935   -0.68044
 71 O     0.00000   -0.12294   -0.35884
 72 N    -0.00000    1.92411    0.35863
 73 N     0.00000   -1.70429    0.05850

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.493457   24.266005    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.598194   24.183216    ( 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  13:00:51  -5.11   +inf  -623.077251    3      1      
iter:   2  13:03:54  -4.13  -3.30  -623.211486    3      1      
iter:   3  13:06:57  -4.34  -2.57  -623.078678    3      1      
iter:   4  13:09:59  -5.11  -4.10  -623.079310    2      1      
iter:   5  13:13:02  -5.56  -4.44  -623.079033    2      1      
iter:   6  13:16:04  -5.80  -4.76  -623.078837    2      1      
iter:   7  13:19:06  -6.24  -4.81  -623.079086    2      1      
iter:   8  13:22:08  -6.59  -4.86  -623.079034    2      1      
iter:   9  13:25:00  -6.87  -5.03  -623.079020    2      1      
iter:  10  13:28:01  -7.13  -5.26  -623.078954    2      1      
iter:  11  13:31:03  -7.54  -5.14  -623.079012    2      1      

Converged after 11 iterations.

Dipole moment: (-59.248649, -43.054346, -0.992083) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.170918
Potential:     -416.216825
External:        +0.000000
XC:            -430.802629
Entropy (-ST):   -1.351257
Local:          +12.445153
--------------------------
Free energy:   -623.754640
Extrapolated:  -623.079012

Fermi level: -5.80759

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.68624    0.05091
  0   316     -5.64389    0.03619
  0   317     -5.61206    0.02755
  0   318     -5.59971    0.02470

  1   315     -5.92911    0.34277
  1   316     -5.91190    0.32864
  1   317     -5.83716    0.25484
  1   318     -5.81816    0.23396



Forces in eV/Ang:
  0 O    -0.00000    0.00526    0.81845
  1 Mo    0.00000   -0.00656   -3.11432
  2 Mo    0.00000   -0.00029    2.35328
  3 O     2.47937    0.00070   -0.42124
  4 O    -2.47937    0.00070   -0.42124
  5 O    -0.00000    0.00078    2.30752
  6 O    -0.00000    0.01184   -3.06495
  7 Mo    0.00000   -0.19087    0.15153
  8 Mo   -0.00000    0.00752   -0.52696
  9 O     2.62502    0.00899   -0.21769
 10 O    -2.62502    0.00899   -0.21769
 11 O     0.00000   -0.00003    2.32048
 12 O     0.00000   -0.01731   -0.29155
 13 Mo   -0.00000    0.05342    0.30532
 14 Mo    0.00000   -0.02641    0.02370
 15 O     0.05304   -0.00044   -0.00429
 16 O    -0.05304   -0.00044   -0.00429
 17 O    -0.00000    0.24965   -3.73929
 18 O     0.00000   -0.10812    0.10800
 19 Mo    0.00000   -0.10233    0.59793
 20 Mo    0.00000   -0.45245    5.86350
 21 O     0.31785   -0.75579   -0.60241
 22 O    -0.31785   -0.75579   -0.60241
 23 O     0.00000   -0.24373   -0.62126
 24 O     0.00000   -0.00423    0.81750
 25 Mo    0.00000   -0.00484   -3.12695
 26 Mo    0.00000   -0.00178    2.34256
 27 O     2.47929   -0.00147   -0.42041
 28 O    -2.47929   -0.00147   -0.42041
 29 O    -0.00000    0.01276    2.30114
 30 O     0.00000   -0.01536   -3.03162
 31 Mo   -0.00000    0.20591    0.14180
 32 Mo    0.00000   -0.03429   -0.39355
 33 O     2.62491   -0.01316   -0.22879
 34 O    -2.62491   -0.01316   -0.22879
 35 O    -0.00000    0.06468    2.32044
 36 O    -0.00000    0.02407   -0.25655
 37 Mo   -0.00000    0.04308    0.58392
 38 Mo   -0.00000    0.05751    0.25817
 39 O     0.10609   -0.00278   -0.05790
 40 O    -0.10609   -0.00278   -0.05790
 41 O     0.00000   -0.79869   -3.45184
 42 O    -0.00000    0.13504   -0.31397
 43 Mo   -0.00000    0.16127   -0.02399
 44 Mo   -0.00000    1.04490    7.04273
 45 O     2.65635   -0.33337   -2.22481
 46 O    -2.65635   -0.33337   -2.22481
 47 O    -0.00000    0.51469   -0.39021
 48 O    -0.00000    0.00359    0.82006
 49 Mo   -0.00000    0.00103   -3.10841
 50 Mo    0.00000   -0.00157    2.33298
 51 O     2.46977    0.00312   -0.42235
 52 O    -2.46977    0.00312   -0.42235
 53 O     0.00000   -0.00401    2.30796
 54 O    -0.00000    0.00889   -3.02474
 55 Mo   -0.00000    0.00605    0.38412
 56 Mo   -0.00000    0.03396   -0.49557
 57 O     2.60925    0.00535   -0.24696
 58 O    -2.60925    0.00535   -0.24696
 59 O     0.00000   -0.06482    2.35890
 60 O     0.00000   -0.04615   -0.13820
 61 Mo   -0.00000    0.01311    0.25158
 62 Mo    0.00000   -0.04332   -0.05146
 63 O     0.09178   -0.00813   -0.03725
 64 O    -0.09178   -0.00813   -0.03725
 65 O     0.00000   -0.06289    0.10080
 66 O    -0.00000    0.00763   -0.06107
 67 Mo    0.00000   -0.33448    0.81177
 68 Mo   -0.00000    0.13818    0.51936
 69 O     0.37984    0.95494   -0.68310
 70 O    -0.37984    0.95494   -0.68310
 71 O     0.00000   -0.12303   -0.35939
 72 N    -0.00000    1.91397    0.35450
 73 N     0.00000   -1.71079    0.07249

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.493394   24.265927    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.599265   24.183363    ( 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  13:48:55  -5.75   +inf  -623.076257    3      1      
iter:   2  13:51:48  -5.16  -3.83  -623.090728    3      1      
iter:   3  13:54:49  -5.34  -3.16  -623.076343    3      1      
iter:   4  13:57:50  -5.89  -3.91  -623.077673    3      1      
iter:   5  14:00:51  -6.12  -4.18  -623.076839    2      1      
iter:   6  14:03:51  -6.66  -4.96  -623.076866    2      1      
iter:   7  14:06:51  -6.92  -5.12  -623.076798    2      1      
iter:   8  14:09:52  -7.33  -4.93  -623.076972    2      1      
iter:   9  14:12:53  -7.64  -5.19  -623.076901    2      1      

Converged after 9 iterations.

Dipole moment: (-59.248669, -43.054174, -0.992749) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.182806
Potential:     -416.228201
External:        +0.000000
XC:            -430.802066
Entropy (-ST):   -1.351539
Local:          +12.446328
--------------------------
Free energy:   -623.752671
Extrapolated:  -623.076901

Fermi level: -5.80816

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.68684    0.05092
  0   316     -5.64429    0.03614
  0   317     -5.61280    0.02759
  0   318     -5.60029    0.02471

  1   315     -5.92962    0.34272
  1   316     -5.91255    0.32871
  1   317     -5.83776    0.25488
  1   318     -5.81870    0.23392



Forces in eV/Ang:
  0 O    -0.00000    0.00527    0.81859
  1 Mo    0.00000   -0.00658   -3.11476
  2 Mo    0.00000   -0.00029    2.35295
  3 O     2.47927    0.00070   -0.42157
  4 O    -2.47927    0.00070   -0.42157
  5 O    -0.00000    0.00074    2.30719
  6 O    -0.00000    0.01183   -3.06561
  7 Mo    0.00000   -0.19089    0.15107
  8 Mo   -0.00000    0.00752   -0.52716
  9 O     2.62508    0.00897   -0.21781
 10 O    -2.62508    0.00897   -0.21781
 11 O     0.00000   -0.00002    2.32047
 12 O     0.00000   -0.01734   -0.29186
 13 Mo   -0.00000    0.05368    0.30571
 14 Mo    0.00000   -0.02645    0.02354
 15 O     0.05315   -0.00044   -0.00428
 16 O    -0.05315   -0.00044   -0.00428
 17 O    -0.00000    0.24981   -3.74114
 18 O     0.00000   -0.10801    0.10825
 19 Mo    0.00000   -0.10270    0.59804
 20 Mo    0.00000   -0.45253    5.87001
 21 O     0.31888   -0.75660   -0.60300
 22 O    -0.31888   -0.75660   -0.60300
 23 O     0.00000   -0.24370   -0.62136
 24 O     0.00000   -0.00424    0.81762
 25 Mo    0.00000   -0.00481   -3.12743
 26 Mo    0.00000   -0.00177    2.34224
 27 O     2.47919   -0.00147   -0.42074
 28 O    -2.47919   -0.00147   -0.42074
 29 O    -0.00000    0.01278    2.30081
 30 O     0.00000   -0.01530   -3.03223
 31 Mo   -0.00000    0.20593    0.14137
 32 Mo    0.00000   -0.03429   -0.39376
 33 O     2.62502   -0.01316   -0.22891
 34 O    -2.62502   -0.01316   -0.22891
 35 O    -0.00000    0.06469    2.32035
 36 O    -0.00000    0.02402   -0.25683
 37 Mo   -0.00000    0.04338    0.58497
 38 Mo   -0.00000    0.05750    0.25827
 39 O     0.10620   -0.00280   -0.05793
 40 O    -0.10620   -0.00280   -0.05793
 41 O     0.00000   -0.79782   -3.45739
 42 O    -0.00000    0.13510   -0.31415
 43 Mo   -0.00000    0.16214   -0.02358
 44 Mo   -0.00000    1.04566    7.05147
 45 O     2.65416   -0.33209   -2.22224
 46 O    -2.65416   -0.33209   -2.22224
 47 O    -0.00000    0.51453   -0.39046
 48 O    -0.00000    0.00359    0.82021
 49 Mo   -0.00000    0.00102   -3.10884
 50 Mo    0.00000   -0.00158    2.33265
 51 O     2.46968    0.00311   -0.42267
 52 O    -2.46968    0.00311   -0.42267
 53 O     0.00000   -0.00400    2.30771
 54 O    -0.00000    0.00884   -3.02534
 55 Mo   -0.00000    0.00605    0.38367
 56 Mo   -0.00000    0.03398   -0.49572
 57 O     2.60932    0.00536   -0.24707
 58 O    -2.60932    0.00536   -0.24707
 59 O     0.00000   -0.06482    2.35878
 60 O     0.00000   -0.04605   -0.13846
 61 Mo   -0.00000    0.01237    0.25206
 62 Mo    0.00000   -0.04333   -0.05119
 63 O     0.09195   -0.00808   -0.03726
 64 O    -0.09195   -0.00808   -0.03726
 65 O     0.00000   -0.06310    0.10107
 66 O    -0.00000    0.00769   -0.06165
 67 Mo    0.00000   -0.33439    0.81202
 68 Mo   -0.00000    0.13732    0.51924
 69 O     0.38067    0.95598   -0.68376
 70 O    -0.38067    0.95598   -0.68376
 71 O     0.00000   -0.12326   -0.35977
 72 N    -0.00000    1.90513    0.35138
 73 N     0.00000   -1.70895    0.06712

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.492317   24.264727    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.608932   24.184522    ( 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  14:33:14  -4.09   +inf  -623.062849    2      1      
iter:   2  14:36:16  -4.27  -3.46  -623.084052    3      1      
iter:   3  14:39:18  -4.23  -2.74  -623.087891    3      1      
iter:   4  14:42:20  -4.83  -2.95  -623.059774    3      1      
iter:   5  14:45:12  -5.17  -3.62  -623.056560    3      1      
iter:   6  14:48:13  -5.51  -4.01  -623.056313    3      1      
iter:   7  14:51:15  -5.46  -4.13  -623.055537    2      1      
iter:   8  14:54:16  -5.71  -3.78  -623.057252    3      1      
iter:   9  14:57:16  -6.36  -4.36  -623.056859    2      1      
iter:  10  15:00:17  -6.45  -4.61  -623.057288    2      1      
iter:  11  15:03:18  -6.60  -4.45  -623.056883    2      1      
iter:  12  15:06:19  -7.11  -4.93  -623.056782    2      1      
iter:  13  15:09:17  -7.41  -4.82  -623.056877    2      1      

Converged after 13 iterations.

Dipole moment: (-59.248879, -43.052653, -0.996938) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.388979
Potential:     -416.402417
External:        +0.000000
XC:            -430.811040
Entropy (-ST):   -1.353829
Local:          +12.444516
--------------------------
Free energy:   -623.733791
Extrapolated:  -623.056877

Fermi level: -5.81200

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.69080    0.05097
  0   316     -5.64633    0.03560
  0   317     -5.61820    0.02797
  0   318     -5.60400    0.02468

  1   315     -5.93263    0.34207
  1   316     -5.91620    0.32855
  1   317     -5.84160    0.25488
  1   318     -5.82204    0.23337



Forces in eV/Ang:
  0 O    -0.00000    0.00528    0.81875
  1 Mo    0.00000   -0.00661   -3.11349
  2 Mo    0.00000   -0.00031    2.35434
  3 O     2.47974    0.00072   -0.42093
  4 O    -2.47974    0.00072   -0.42093
  5 O    -0.00000    0.00059    2.30710
  6 O    -0.00000    0.01172   -3.06434
  7 Mo    0.00000   -0.19065    0.15170
  8 Mo   -0.00000    0.00762   -0.52499
  9 O     2.62408    0.00905   -0.21758
 10 O    -2.62408    0.00905   -0.21758
 11 O     0.00000    0.00010    2.32016
 12 O     0.00000   -0.01763   -0.29429
 13 Mo   -0.00000    0.05709    0.30954
 14 Mo    0.00000   -0.02644    0.02171
 15 O     0.05303   -0.00031   -0.00535
 16 O    -0.05303   -0.00031   -0.00535
 17 O    -0.00000    0.24911   -3.76426
 18 O     0.00000   -0.10722    0.10806
 19 Mo    0.00000   -0.10781    0.59943
 20 Mo    0.00000   -0.46209    5.92015
 21 O     0.32958   -0.76487   -0.60862
 22 O    -0.32958   -0.76487   -0.60862
 23 O     0.00000   -0.24461   -0.62285
 24 O     0.00000   -0.00428    0.81763
 25 Mo    0.00000   -0.00450   -3.12618
 26 Mo    0.00000   -0.00174    2.34359
 27 O     2.47964   -0.00147   -0.42013
 28 O    -2.47964   -0.00147   -0.42013
 29 O    -0.00000    0.01279    2.30065
 30 O     0.00000   -0.01526   -3.03085
 31 Mo   -0.00000    0.20582    0.14217
 32 Mo    0.00000   -0.03438   -0.39170
 33 O     2.62438   -0.01320   -0.22876
 34 O    -2.62438   -0.01320   -0.22876
 35 O    -0.00000    0.06482    2.31972
 36 O    -0.00000    0.02421   -0.25942
 37 Mo   -0.00000    0.04459    0.59281
 38 Mo   -0.00000    0.05678    0.25902
 39 O     0.10538   -0.00312   -0.05966
 40 O    -0.10538   -0.00312   -0.05966
 41 O     0.00000   -0.78683   -3.51202
 42 O    -0.00000    0.13393   -0.31610
 43 Mo   -0.00000    0.16813   -0.02151
 44 Mo   -0.00000    1.04069    7.09606
 45 O     2.64254   -0.32609   -2.20790
 46 O    -2.64254   -0.32609   -2.20790
 47 O    -0.00000    0.51156   -0.39170
 48 O    -0.00000    0.00360    0.82044
 49 Mo   -0.00000    0.00082   -3.10748
 50 Mo    0.00000   -0.00158    2.33398
 51 O     2.47014    0.00309   -0.42205
 52 O    -2.47014    0.00309   -0.42205
 53 O     0.00000   -0.00396    2.30741
 54 O    -0.00000    0.00883   -3.02409
 55 Mo   -0.00000    0.00591    0.38429
 56 Mo   -0.00000    0.03406   -0.49350
 57 O     2.60841    0.00533   -0.24686
 58 O    -2.60841    0.00533   -0.24686
 59 O     0.00000   -0.06488    2.35796
 60 O     0.00000   -0.04538   -0.14169
 61 Mo   -0.00000    0.00649    0.25379
 62 Mo    0.00000   -0.04306   -0.04915
 63 O     0.09160   -0.00778   -0.03850
 64 O    -0.09160   -0.00778   -0.03850
 65 O     0.00000   -0.06501    0.10190
 66 O    -0.00000    0.00905   -0.06753
 67 Mo    0.00000   -0.33230    0.81437
 68 Mo   -0.00000    0.13475    0.52127
 69 O     0.39129    0.97065   -0.69240
 70 O    -0.39129    0.97065   -0.69240
 71 O     0.00000   -0.12250   -0.36176
 72 N    -0.00000    1.83806    0.31590
 73 N     0.00000   -1.70770    0.04577

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.490762   24.265697    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.600338   24.183113    ( 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  15:43:30  -4.17   +inf  -623.075721    3      1      
iter:   2  15:46:32  -4.19  -3.22  -623.079588    3      1      
iter:   3  15:49:34  -4.47  -3.03  -623.070207    3      1      
iter:   4  15:52:36  -5.35  -3.80  -623.071560    3      1      
iter:   5  15:55:38  -5.72  -3.83  -623.069134    2      1      
iter:   6  15:58:40  -5.80  -4.05  -623.069467    2      1      
iter:   7  16:01:33  -5.69  -4.28  -623.070399    2      1      
iter:   8  16:04:36  -6.12  -4.17  -623.069584    2      1      
iter:   9  16:07:40  -6.56  -4.65  -623.069803    2      1      
iter:  10  16:10:42  -6.70  -4.68  -623.069613    2      1      
iter:  11  16:13:45  -7.16  -4.90  -623.069680    2      1      
iter:  12  16:16:47  -7.44  -5.06  -623.069755    2      1      

Converged after 12 iterations.

Dipole moment: (-59.248735, -43.053123, -0.993986) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.247953
Potential:     -416.282804
External:        +0.000000
XC:            -430.805007
Entropy (-ST):   -1.352041
Local:          +12.446123
--------------------------
Free energy:   -623.745776
Extrapolated:  -623.069755

Fermi level: -5.80960

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.68801    0.05081
  0   316     -5.64519    0.03598
  0   317     -5.61490    0.02775
  0   318     -5.60160    0.02468

  1   315     -5.93093    0.34261
  1   316     -5.91384    0.32858
  1   317     -5.83897    0.25462
  1   318     -5.82002    0.23379



Forces in eV/Ang:
  0 O    -0.00000    0.00526    0.81866
  1 Mo    0.00000   -0.00642   -3.11510
  2 Mo    0.00000   -0.00030    2.35241
  3 O     2.47870    0.00072   -0.42165
  4 O    -2.47870    0.00072   -0.42165
  5 O    -0.00000    0.00068    2.30688
  6 O    -0.00000    0.01179   -3.06589
  7 Mo    0.00000   -0.19086    0.15071
  8 Mo   -0.00000    0.00745   -0.52715
  9 O     2.62478    0.00896   -0.21811
 10 O    -2.62478    0.00896   -0.21811
 11 O     0.00000    0.00003    2.32014
 12 O     0.00000   -0.01699   -0.29257
 13 Mo   -0.00000    0.05537    0.30646
 14 Mo    0.00000   -0.02652    0.02314
 15 O     0.05338   -0.00044   -0.00478
 16 O    -0.05338   -0.00044   -0.00478
 17 O    -0.00000    0.24258   -3.75250
 18 O     0.00000   -0.10793    0.10864
 19 Mo    0.00000   -0.10349    0.59768
 20 Mo    0.00000   -0.44052    5.89124
 21 O     0.32374   -0.75873   -0.60642
 22 O    -0.32374   -0.75873   -0.60642
 23 O     0.00000   -0.24332   -0.62142
 24 O     0.00000   -0.00424    0.81771
 25 Mo    0.00000   -0.00483   -3.12773
 26 Mo    0.00000   -0.00177    2.34168
 27 O     2.47863   -0.00148   -0.42082
 28 O    -2.47863   -0.00148   -0.42082
 29 O    -0.00000    0.01285    2.30040
 30 O     0.00000   -0.01527   -3.03248
 31 Mo   -0.00000    0.20593    0.14109
 32 Mo    0.00000   -0.03428   -0.39366
 33 O     2.62490   -0.01318   -0.22921
 34 O    -2.62490   -0.01318   -0.22921
 35 O    -0.00000    0.06471    2.32009
 36 O    -0.00000    0.02327   -0.25741
 37 Mo   -0.00000    0.04475    0.58811
 38 Mo   -0.00000    0.05736    0.25769
 39 O     0.10628   -0.00287   -0.05849
 40 O    -0.10628   -0.00287   -0.05849
 41 O     0.00000   -0.79629   -3.46829
 42 O    -0.00000    0.13494   -0.31395
 43 Mo   -0.00000    0.16299   -0.02226
 44 Mo   -0.00000    1.05092    7.08028
 45 O     2.65580   -0.33262   -2.22204
 46 O    -2.65580   -0.33262   -2.22204
 47 O    -0.00000    0.51414   -0.39036
 48 O    -0.00000    0.00360    0.82042
 49 Mo   -0.00000    0.00090   -3.10911
 50 Mo    0.00000   -0.00158    2.33211
 51 O     2.46911    0.00311   -0.42276
 52 O    -2.46911    0.00311   -0.42276
 53 O     0.00000   -0.00403    2.30725
 54 O    -0.00000    0.00882   -3.02564
 55 Mo   -0.00000    0.00603    0.38335
 56 Mo   -0.00000    0.03409   -0.49516
 57 O     2.60892    0.00536   -0.24738
 58 O    -2.60892    0.00536   -0.24738
 59 O     0.00000   -0.06483    2.35849
 60 O     0.00000   -0.04635   -0.13992
 61 Mo   -0.00000    0.01112    0.25249
 62 Mo    0.00000   -0.04329   -0.05092
 63 O     0.09238   -0.00804   -0.03763
 64 O    -0.09238   -0.00804   -0.03763
 65 O     0.00000   -0.06332    0.10171
 66 O    -0.00000    0.00761   -0.06345
 67 Mo    0.00000   -0.33492    0.81334
 68 Mo   -0.00000    0.13890    0.52201
 69 O     0.38184    0.95758   -0.68435
 70 O    -0.38184    0.95758   -0.68435
 71 O     0.00000   -0.12342   -0.35982
 72 N    -0.00000    1.86932    0.32754
 73 N     0.00000   -1.68630    0.05491

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.490074   24.265705    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.595574   24.182762    ( 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  16:48:25  -4.57   +inf  -623.081623    3      1      
iter:   2  16:51:18  -3.43  -2.96  -623.643491    3      1      
iter:   3  16:54:20  -3.69  -2.24  -623.075664    3      1      
iter:   4  16:57:22  -4.48  -3.55  -623.075569    3      1      
iter:   5  17:00:25  -5.06  -3.78  -623.076731    2      1      
iter:   6  17:03:28  -5.36  -4.26  -623.076417    2      1      
iter:   7  17:06:31  -5.71  -4.17  -623.076850    2      1      
iter:   8  17:09:34  -5.93  -4.55  -623.077042    2      1      
iter:   9  17:12:36  -6.21  -4.58  -623.076519    2      1      
iter:  10  17:15:28  -6.55  -4.46  -623.076893    2      1      
iter:  11  17:18:30  -6.88  -4.92  -623.076841    2      1      
iter:  12  17:21:32  -7.09  -5.10  -623.076844    2      1      
iter:  13  17:24:34  -7.19  -5.10  -623.076734    2      1      
iter:  14  17:27:36  -7.61  -5.06  -623.076840    1      1      

Converged after 14 iterations.

Dipole moment: (-59.248643, -43.053768, -0.992242) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.206172
Potential:     -416.245680
External:        +0.000000
XC:            -430.807558
Entropy (-ST):   -1.351310
Local:          +12.445880
--------------------------
Free energy:   -623.752495
Extrapolated:  -623.076840

Fermi level: -5.80778

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.68631    0.05086
  0   316     -5.64406    0.03619
  0   317     -5.61248    0.02761
  0   318     -5.59989    0.02470

  1   315     -5.92938    0.34283
  1   316     -5.91209    0.32864
  1   317     -5.83728    0.25477
  1   318     -5.81835    0.23396



Forces in eV/Ang:
  0 O    -0.00000    0.00524    0.81865
  1 Mo    0.00000   -0.00632   -3.11490
  2 Mo    0.00000   -0.00030    2.35287
  3 O     2.47911    0.00071   -0.42157
  4 O    -2.47911    0.00071   -0.42157
  5 O    -0.00000    0.00075    2.30716
  6 O    -0.00000    0.01181   -3.06539
  7 Mo    0.00000   -0.19089    0.15076
  8 Mo   -0.00000    0.00738   -0.52794
  9 O     2.62500    0.00896   -0.21830
 10 O    -2.62500    0.00896   -0.21830
 11 O     0.00000    0.00001    2.31976
 12 O     0.00000   -0.01683   -0.29201
 13 Mo   -0.00000    0.05472    0.30496
 14 Mo    0.00000   -0.02639    0.02333
 15 O     0.05313   -0.00056   -0.00490
 16 O    -0.05313   -0.00056   -0.00490
 17 O    -0.00000    0.24030   -3.74951
 18 O     0.00000   -0.10856    0.10792
 19 Mo    0.00000   -0.10232    0.59630
 20 Mo    0.00000   -0.43284    5.86275
 21 O     0.32140   -0.75800   -0.60554
 22 O    -0.32140   -0.75800   -0.60554
 23 O     0.00000   -0.24294   -0.62125
 24 O     0.00000   -0.00420    0.81779
 25 Mo    0.00000   -0.00500   -3.12746
 26 Mo    0.00000   -0.00177    2.34214
 27 O     2.47903   -0.00147   -0.42074
 28 O    -2.47903   -0.00147   -0.42074
 29 O    -0.00000    0.01287    2.30062
 30 O     0.00000   -0.01534   -3.03203
 31 Mo   -0.00000    0.20595    0.14103
 32 Mo    0.00000   -0.03427   -0.39436
 33 O     2.62497   -0.01318   -0.22935
 34 O    -2.62497   -0.01318   -0.22935
 35 O    -0.00000    0.06466    2.31989
 36 O    -0.00000    0.02313   -0.25696
 37 Mo   -0.00000    0.04397    0.58355
 38 Mo   -0.00000    0.05757    0.25675
 39 O     0.10611   -0.00267   -0.05831
 40 O    -0.10611   -0.00267   -0.05831
 41 O     0.00000   -0.79969   -3.44397
 42 O    -0.00000    0.13526   -0.31372
 43 Mo   -0.00000    0.16073   -0.02300
 44 Mo   -0.00000    1.04331    7.05334
 45 O     2.66144   -0.33407   -2.22632
 46 O    -2.66144   -0.33407   -2.22632
 47 O    -0.00000    0.51545   -0.38967
 48 O    -0.00000    0.00358    0.82041
 49 Mo   -0.00000    0.00093   -3.10895
 50 Mo    0.00000   -0.00158    2.33260
 51 O     2.46951    0.00311   -0.42267
 52 O    -2.46951    0.00311   -0.42267
 53 O     0.00000   -0.00409    2.30741
 54 O    -0.00000    0.00889   -3.02518
 55 Mo   -0.00000    0.00606    0.38339
 56 Mo   -0.00000    0.03414   -0.49586
 57 O     2.60910    0.00534   -0.24756
 58 O    -2.60910    0.00534   -0.24756
 59 O     0.00000   -0.06482    2.35836
 60 O     0.00000   -0.04674   -0.13958
 61 Mo   -0.00000    0.01381    0.25042
 62 Mo    0.00000   -0.04342   -0.05223
 63 O     0.09207   -0.00817   -0.03759
 64 O    -0.09207   -0.00817   -0.03759
 65 O     0.00000   -0.06312    0.10117
 66 O    -0.00000    0.00689   -0.06154
 67 Mo    0.00000   -0.33516    0.81188
 68 Mo   -0.00000    0.14218    0.51987
 69 O     0.37731    0.95134   -0.68099
 70 O    -0.37731    0.95134   -0.68099
 71 O     0.00000   -0.12367   -0.35915
 72 N    -0.00000    1.90068    0.35084
 73 N     0.00000   -1.69204    0.07394

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.489588   24.265204    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.597668   24.182942    ( 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  17:45:18  -5.19   +inf  -623.069791    3      1      
iter:   2  17:48:21  -4.23  -3.37  -623.180911    3      1      
iter:   3  17:51:24  -4.51  -2.62  -623.074457    3      1      
iter:   4  17:54:26  -4.98  -3.73  -623.071923    2      1      
iter:   5  17:57:29  -5.36  -4.32  -623.071555    2      1      
iter:   6  18:00:33  -5.82  -4.46  -623.071646    2      1      
iter:   7  18:03:25  -6.22  -4.57  -623.071926    2      1      
iter:   8  18:06:28  -6.45  -4.94  -623.071929    2      1      
iter:   9  18:09:31  -6.85  -5.11  -623.071967    2      1      
iter:  10  18:12:34  -7.09  -5.08  -623.071843    1      1      
iter:  11  18:15:37  -7.46  -5.09  -623.071902    2      1      

Converged after 11 iterations.

Dipole moment: (-59.248690, -43.053467, -0.993231) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.283406
Potential:     -416.309376
External:        +0.000000
XC:            -430.815038
Entropy (-ST):   -1.351970
Local:          +12.445091
--------------------------
Free energy:   -623.747887
Extrapolated:  -623.071902

Fermi level: -5.80873

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.68740    0.05091
  0   316     -5.64458    0.03606
  0   317     -5.61387    0.02771
  0   318     -5.60085    0.02471

  1   315     -5.93016    0.34269
  1   316     -5.91313    0.32872
  1   317     -5.83832    0.25485
  1   318     -5.81920    0.23384



Forces in eV/Ang:
  0 O    -0.00000    0.00525    0.81833
  1 Mo    0.00000   -0.00629   -3.11471
  2 Mo    0.00000   -0.00029    2.35309
  3 O     2.47937    0.00073   -0.42133
  4 O    -2.47937    0.00073   -0.42133
  5 O    -0.00000    0.00070    2.30761
  6 O    -0.00000    0.01180   -3.06510
  7 Mo    0.00000   -0.19080    0.15135
  8 Mo   -0.00000    0.00742   -0.52691
  9 O     2.62506    0.00900   -0.21776
 10 O    -2.62506    0.00900   -0.21776
 11 O     0.00000    0.00003    2.32047
 12 O     0.00000   -0.01698   -0.29161
 13 Mo   -0.00000    0.05582    0.30731
 14 Mo    0.00000   -0.02636    0.02399
 15 O     0.05303   -0.00056   -0.00471
 16 O    -0.05303   -0.00056   -0.00471
 17 O    -0.00000    0.23974   -3.75662
 18 O     0.00000   -0.10840    0.10802
 19 Mo    0.00000   -0.10369    0.59735
 20 Mo    0.00000   -0.43468    5.87108
 21 O     0.32470   -0.76134   -0.60684
 22 O    -0.32470   -0.76134   -0.60684
 23 O     0.00000   -0.24328   -0.62194
 24 O     0.00000   -0.00421    0.81745
 25 Mo    0.00000   -0.00495   -3.12727
 26 Mo    0.00000   -0.00179    2.34234
 27 O     2.47927   -0.00148   -0.42050
 28 O    -2.47927   -0.00148   -0.42050
 29 O    -0.00000    0.01288    2.30106
 30 O     0.00000   -0.01534   -3.03169
 31 Mo   -0.00000    0.20593    0.14172
 32 Mo    0.00000   -0.03433   -0.39329
 33 O     2.62512   -0.01319   -0.22882
 34 O    -2.62512   -0.01319   -0.22882
 35 O    -0.00000    0.06466    2.32046
 36 O    -0.00000    0.02320   -0.25667
 37 Mo   -0.00000    0.04420    0.58631
 38 Mo   -0.00000    0.05724    0.25810
 39 O     0.10578   -0.00272   -0.05832
 40 O    -0.10578   -0.00272   -0.05832
 41 O     0.00000   -0.79692   -3.45691
 42 O    -0.00000    0.13487   -0.31405
 43 Mo   -0.00000    0.16220   -0.02185
 44 Mo   -0.00000    1.03796    7.05648
 45 O     2.65937   -0.33238   -2.22083
 46 O    -2.65937   -0.33238   -2.22083
 47 O    -0.00000    0.51494   -0.39002
 48 O    -0.00000    0.00359    0.82012
 49 Mo   -0.00000    0.00086   -3.10873
 50 Mo    0.00000   -0.00157    2.33280
 51 O     2.46977    0.00310   -0.42243
 52 O    -2.46977    0.00310   -0.42243
 53 O     0.00000   -0.00408    2.30784
 54 O    -0.00000    0.00888   -3.02487
 55 Mo   -0.00000    0.00602    0.38395
 56 Mo   -0.00000    0.03420   -0.49476
 57 O     2.60916    0.00531   -0.24702
 58 O    -2.60916    0.00531   -0.24702
 59 O     0.00000   -0.06482    2.35882
 60 O     0.00000   -0.04655   -0.13951
 61 Mo   -0.00000    0.01235    0.25170
 62 Mo    0.00000   -0.04320   -0.05058
 63 O     0.09194   -0.00807   -0.03747
 64 O    -0.09194   -0.00807   -0.03747
 65 O     0.00000   -0.06382    0.10209
 66 O    -0.00000    0.00722   -0.06254
 67 Mo    0.00000   -0.33409    0.81267
 68 Mo   -0.00000    0.14271    0.51946
 69 O     0.37993    0.95554   -0.68305
 70 O    -0.37993    0.95554   -0.68305
 71 O     0.00000   -0.12368   -0.35966
 72 N    -0.00000    1.88386    0.34925
 73 N     0.00000   -1.68034    0.06405

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.484552   24.263598    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.603901   24.182982    ( 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  18:41:40  -4.18   +inf  -623.053000    2      1      
iter:   2  18:44:37  -4.66  -3.75  -623.050385    3      1      
iter:   3  18:47:39  -4.63  -3.15  -623.075610    3      1      
iter:   4  18:50:41  -4.96  -3.01  -623.052414    2      1      
iter:   5  18:53:43  -5.25  -3.76  -623.050497    3      1      
iter:   6  18:56:45  -5.49  -4.06  -623.050603    2      1      
iter:   7  18:59:48  -5.42  -4.39  -623.050254    2      1      
iter:   8  19:02:51  -5.93  -4.24  -623.051193    2      1      
iter:   9  19:05:52  -6.41  -4.31  -623.050645    2      1      
iter:  10  19:08:46  -6.70  -4.55  -623.050974    2      1      
iter:  11  19:11:49  -6.86  -4.57  -623.050715    2      1      
iter:  12  19:14:52  -7.02  -4.92  -623.050714    2      1      
iter:  13  19:17:55  -7.33  -4.99  -623.050656    2      1      
iter:  14  19:20:58  -7.68  -4.96  -623.050743    2      1      

Converged after 14 iterations.

Dipole moment: (-59.248902, -43.051280, -0.997457) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.563694
Potential:     -416.541921
External:        +0.000000
XC:            -430.838572
Entropy (-ST):   -1.354244
Local:          +12.443177
--------------------------
Free energy:   -623.727865
Extrapolated:  -623.050743

Fermi level: -5.81278

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.69139    0.05089
  0   316     -5.64685    0.03552
  0   317     -5.61989    0.02819
  0   318     -5.60478    0.02468

  1   315     -5.93355    0.34218
  1   316     -5.91710    0.32865
  1   317     -5.84227    0.25475
  1   318     -5.82279    0.23334



Forces in eV/Ang:
  0 O    -0.00000    0.00524    0.81865
  1 Mo    0.00000   -0.00600   -3.11445
  2 Mo    0.00000   -0.00033    2.35304
  3 O     2.47918    0.00075   -0.42139
  4 O    -2.47918    0.00075   -0.42139
  5 O    -0.00000    0.00047    2.30688
  6 O    -0.00000    0.01166   -3.06548
  7 Mo    0.00000   -0.19064    0.15090
  8 Mo   -0.00000    0.00735   -0.52609
  9 O     2.62441    0.00903   -0.21804
 10 O    -2.62441    0.00903   -0.21804
 11 O     0.00000    0.00014    2.32006
 12 O     0.00000   -0.01674   -0.29368
 13 Mo   -0.00000    0.06059    0.31269
 14 Mo    0.00000   -0.02632    0.02346
 15 O     0.05324   -0.00064   -0.00561
 16 O    -0.05324   -0.00064   -0.00561
 17 O    -0.00000    0.22793   -3.79165
 18 O     0.00000   -0.10808    0.10829
 19 Mo    0.00000   -0.10810    0.59764
 20 Mo    0.00000   -0.42368    5.91984
 21 O     0.33910   -0.77206   -0.61431
 22 O    -0.33910   -0.77206   -0.61431
 23 O     0.00000   -0.24398   -0.62390
 24 O     0.00000   -0.00420    0.81773
 25 Mo    0.00000   -0.00485   -3.12697
 26 Mo    0.00000   -0.00175    2.34225
 27 O     2.47909   -0.00148   -0.42058
 28 O    -2.47909   -0.00148   -0.42058
 29 O    -0.00000    0.01306    2.30005
 30 O     0.00000   -0.01524   -3.03189
 31 Mo   -0.00000    0.20593    0.14151
 32 Mo    0.00000   -0.03439   -0.39224
 33 O     2.62494   -0.01325   -0.22914
 34 O    -2.62494   -0.01325   -0.22914
 35 O    -0.00000    0.06478    2.31990
 36 O    -0.00000    0.02223   -0.25884
 37 Mo   -0.00000    0.04670    0.59578
 38 Mo   -0.00000    0.05654    0.25895
 39 O     0.10518   -0.00292   -0.05959
 40 O    -0.10518   -0.00292   -0.05959
 41 O     0.00000   -0.78826   -3.50371
 42 O    -0.00000    0.13394   -0.31522
 43 Mo   -0.00000    0.16716   -0.01893
 44 Mo   -0.00000    1.03397    7.10778
 45 O     2.65714   -0.32860   -2.20901
 46 O    -2.65714   -0.32860   -2.20901
 47 O    -0.00000    0.51365   -0.39116
 48 O    -0.00000    0.00360    0.82071
 49 Mo   -0.00000    0.00054   -3.10833
 50 Mo    0.00000   -0.00158    2.33274
 51 O     2.46957    0.00308   -0.42250
 52 O    -2.46957    0.00308   -0.42250
 53 O     0.00000   -0.00414    2.30669
 54 O    -0.00000    0.00883   -3.02521
 55 Mo   -0.00000    0.00589    0.38353
 56 Mo   -0.00000    0.03448   -0.49296
 57 O     2.60842    0.00529   -0.24731
 58 O    -2.60842    0.00529   -0.24731
 59 O     0.00000   -0.06487    2.35812
 60 O     0.00000   -0.04652   -0.14339
 61 Mo   -0.00000    0.00734    0.25408
 62 Mo    0.00000   -0.04302   -0.04778
 63 O     0.09221   -0.00771   -0.03828
 64 O    -0.09221   -0.00771   -0.03828
 65 O     0.00000   -0.06584    0.10384
 66 O    -0.00000    0.00767   -0.06840
 67 Mo    0.00000   -0.33285    0.81539
 68 Mo   -0.00000    0.14698    0.52368
 69 O     0.38753    0.96684   -0.68837
 70 O    -0.38753    0.96684   -0.68837
 71 O     0.00000   -0.12394   -0.36154
 72 N    -0.00000    1.76113    0.31196
 73 N     0.00000   -1.65143    0.03035

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.487710   24.263953    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.599857   24.183041    ( 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  19:58:07  -4.59   +inf  -623.062966    2      1      
iter:   2  20:01:09  -4.90  -3.81  -623.080778    3      1      
iter:   3  20:04:11  -4.83  -3.12  -623.062325    3      1      
iter:   4  20:07:02  -5.27  -3.24  -623.064099    2      1      
iter:   5  20:10:03  -5.71  -4.14  -623.064426    3      1      
iter:   6  20:13:04  -6.04  -4.20  -623.063718    2      1      
iter:   7  20:16:05  -5.95  -4.40  -623.063834    2      1      
iter:   8  20:19:05  -6.25  -4.61  -623.063571    2      1      
iter:   9  20:22:06  -6.68  -4.45  -623.063985    2      1      
iter:  10  20:25:06  -7.16  -4.86  -623.063964    2      1      
iter:  11  20:27:58  -7.16  -4.94  -623.063919    2      1      
iter:  12  20:31:00  -7.64  -5.21  -623.063941    2      1      

Converged after 12 iterations.

Dipole moment: (-59.248776, -43.052300, -0.994640) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.419312
Potential:     -416.421487
External:        +0.000000
XC:            -430.830436
Entropy (-ST):   -1.352767
Local:          +12.445054
--------------------------
Free energy:   -623.740325
Extrapolated:  -623.063941

Fermi level: -5.81007

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.68861    0.05086
  0   316     -5.64524    0.03585
  0   317     -5.61603    0.02791
  0   318     -5.60211    0.02469

  1   315     -5.93128    0.34252
  1   316     -5.91438    0.32864
  1   317     -5.83952    0.25471
  1   318     -5.82037    0.23366



Forces in eV/Ang:
  0 O    -0.00000    0.00524    0.81868
  1 Mo    0.00000   -0.00622   -3.11481
  2 Mo    0.00000   -0.00031    2.35275
  3 O     2.47896    0.00073   -0.42163
  4 O    -2.47896    0.00073   -0.42163
  5 O    -0.00000    0.00061    2.30698
  6 O    -0.00000    0.01174   -3.06570
  7 Mo    0.00000   -0.19081    0.15060
  8 Mo   -0.00000    0.00742   -0.52706
  9 O     2.62469    0.00898   -0.21825
 10 O    -2.62469    0.00898   -0.21825
 11 O     0.00000    0.00008    2.31977
 12 O     0.00000   -0.01680   -0.29312
 13 Mo   -0.00000    0.05787    0.30968
 14 Mo    0.00000   -0.02642    0.02360
 15 O     0.05338   -0.00057   -0.00513
 16 O    -0.05338   -0.00057   -0.00513
 17 O    -0.00000    0.23676   -3.77297
 18 O     0.00000   -0.10835    0.10839
 19 Mo    0.00000   -0.10484    0.59724
 20 Mo    0.00000   -0.44099    5.88652
 21 O     0.32989   -0.76453   -0.60988
 22 O    -0.32989   -0.76453   -0.60988
 23 O     0.00000   -0.24381   -0.62269
 24 O     0.00000   -0.00421    0.81778
 25 Mo    0.00000   -0.00490   -3.12737
 26 Mo    0.00000   -0.00176    2.34197
 27 O     2.47889   -0.00147   -0.42081
 28 O    -2.47889   -0.00147   -0.42081
 29 O    -0.00000    0.01296    2.30035
 30 O     0.00000   -0.01528   -3.03220
 31 Mo   -0.00000    0.20596    0.14108
 32 Mo    0.00000   -0.03435   -0.39337
 33 O     2.62496   -0.01320   -0.22936
 34 O    -2.62496   -0.01320   -0.22936
 35 O    -0.00000    0.06472    2.31973
 36 O    -0.00000    0.02284   -0.25818
 37 Mo   -0.00000    0.04483    0.59066
 38 Mo   -0.00000    0.05713    0.25792
 39 O     0.10579   -0.00278   -0.05879
 40 O    -0.10579   -0.00278   -0.05879
 41 O     0.00000   -0.79429   -3.47336
 42 O    -0.00000    0.13470   -0.31439
 43 Mo   -0.00000    0.16450   -0.02161
 44 Mo   -0.00000    1.04136    7.08904
 45 O     2.65885   -0.32997   -2.21965
 46 O    -2.65885   -0.32997   -2.21965
 47 O    -0.00000    0.51424   -0.39059
 48 O    -0.00000    0.00359    0.82058
 49 Mo   -0.00000    0.00078   -3.10876
 50 Mo    0.00000   -0.00158    2.33244
 51 O     2.46936    0.00310   -0.42274
 52 O    -2.46936    0.00310   -0.42274
 53 O     0.00000   -0.00410    2.30710
 54 O    -0.00000    0.00884   -3.02543
 55 Mo   -0.00000    0.00600    0.38326
 56 Mo   -0.00000    0.03429   -0.49445
 57 O     2.60876    0.00532   -0.24753
 58 O    -2.60876    0.00532   -0.24753
 59 O     0.00000   -0.06485    2.35803
 60 O     0.00000   -0.04654   -0.14148
 61 Mo   -0.00000    0.01050    0.25256
 62 Mo    0.00000   -0.04331   -0.04982
 63 O     0.09239   -0.00800   -0.03773
 64 O    -0.09239   -0.00800   -0.03773
 65 O     0.00000   -0.06457    0.10295
 66 O    -0.00000    0.00727   -0.06479
 67 Mo    0.00000   -0.33416    0.81306
 68 Mo   -0.00000    0.14358    0.52173
 69 O     0.38188    0.95798   -0.68443
 70 O    -0.38188    0.95798   -0.68443
 71 O     0.00000   -0.12355   -0.36058
 72 N    -0.00000    1.82531    0.34296
 73 N     0.00000   -1.65241    0.04558

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.487690   24.263894    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.598828   24.182947    ( 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  21:05:26  -5.58   +inf  -623.063450    2      1      
iter:   2  21:08:29  -4.20  -3.35  -623.183907    3      1      
iter:   3  21:11:31  -4.43  -2.61  -623.064963    3      1      
iter:   4  21:14:34  -5.25  -4.04  -623.065067    2      1      
iter:   5  21:17:36  -5.80  -4.23  -623.065542    2      1      
iter:   6  21:20:39  -6.10  -4.74  -623.065552    2      1      
iter:   7  21:23:35  -6.42  -4.89  -623.065652    2      1      
iter:   8  21:26:36  -6.71  -5.31  -623.065618    2      1      
iter:   9  21:29:39  -7.06  -5.45  -623.065646    2      1      
iter:  10  21:32:41  -7.36  -5.64  -623.065644    2      1      
iter:  11  21:35:45  -7.64  -5.70  -623.065658    2      1      

Converged after 11 iterations.

Dipole moment: (-59.248756, -43.052655, -0.994151) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.420390
Potential:     -416.421003
External:        +0.000000
XC:            -430.833295
Entropy (-ST):   -1.352620
Local:          +12.444560
--------------------------
Free energy:   -623.741968
Extrapolated:  -623.065658

Fermi level: -5.80959

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.68820    0.05089
  0   316     -5.64491    0.03590
  0   317     -5.61540    0.02788
  0   318     -5.60166    0.02469

  1   315     -5.93085    0.34256
  1   316     -5.91391    0.32866
  1   317     -5.83910    0.25478
  1   318     -5.81992    0.23369



Forces in eV/Ang:
  0 O    -0.00000    0.00524    0.81848
  1 Mo    0.00000   -0.00618   -3.11458
  2 Mo    0.00000   -0.00031    2.35306
  3 O     2.47922    0.00073   -0.42141
  4 O    -2.47922    0.00073   -0.42141
  5 O    -0.00000    0.00064    2.30733
  6 O    -0.00000    0.01174   -3.06512
  7 Mo    0.00000   -0.19079    0.15101
  8 Mo   -0.00000    0.00740   -0.52681
  9 O     2.62473    0.00899   -0.21802
 10 O    -2.62473    0.00899   -0.21802
 11 O     0.00000    0.00006    2.32009
 12 O     0.00000   -0.01682   -0.29263
 13 Mo   -0.00000    0.05761    0.30916
 14 Mo    0.00000   -0.02637    0.02366
 15 O     0.05320   -0.00060   -0.00521
 16 O    -0.05320   -0.00060   -0.00521
 17 O    -0.00000    0.23618   -3.77289
 18 O     0.00000   -0.10839    0.10802
 19 Mo    0.00000   -0.10488    0.59756
 20 Mo    0.00000   -0.43466    5.87545
 21 O     0.32972   -0.76511   -0.60993
 22 O    -0.32972   -0.76511   -0.60993
 23 O     0.00000   -0.24360   -0.62248
 24 O     0.00000   -0.00420    0.81761
 25 Mo    0.00000   -0.00494   -3.12713
 26 Mo    0.00000   -0.00177    2.34228
 27 O     2.47914   -0.00147   -0.42059
 28 O    -2.47914   -0.00147   -0.42059
 29 O    -0.00000    0.01295    2.30066
 30 O     0.00000   -0.01532   -3.03165
 31 Mo   -0.00000    0.20596    0.14144
 32 Mo    0.00000   -0.03433   -0.39311
 33 O     2.62495   -0.01321   -0.22911
 34 O    -2.62495   -0.01321   -0.22911
 35 O    -0.00000    0.06471    2.32002
 36 O    -0.00000    0.02290   -0.25772
 37 Mo   -0.00000    0.04453    0.58954
 38 Mo   -0.00000    0.05717    0.25787
 39 O     0.10570   -0.00273   -0.05883
 40 O    -0.10570   -0.00273   -0.05883
 41 O     0.00000   -0.79474   -3.46785
 42 O    -0.00000    0.13469   -0.31432
 43 Mo   -0.00000    0.16416   -0.02101
 44 Mo   -0.00000    1.03835    7.07741
 45 O     2.66071   -0.33025   -2.21966
 46 O    -2.66071   -0.33025   -2.21966
 47 O    -0.00000    0.51453   -0.39012
 48 O    -0.00000    0.00359    0.82037
 49 Mo   -0.00000    0.00077   -3.10856
 50 Mo    0.00000   -0.00158    2.33275
 51 O     2.46962    0.00310   -0.42252
 52 O    -2.46962    0.00310   -0.42252
 53 O     0.00000   -0.00411    2.30741
 54 O    -0.00000    0.00888   -3.02488
 55 Mo   -0.00000    0.00599    0.38364
 56 Mo   -0.00000    0.03428   -0.49426
 57 O     2.60882    0.00532   -0.24727
 58 O    -2.60882    0.00532   -0.24727
 59 O     0.00000   -0.06485    2.35835
 60 O     0.00000   -0.04665   -0.14110
 61 Mo   -0.00000    0.01107    0.25194
 62 Mo    0.00000   -0.04331   -0.05012
 63 O     0.09214   -0.00800   -0.03782
 64 O    -0.09214   -0.00800   -0.03782
 65 O     0.00000   -0.06448    0.10269
 66 O    -0.00000    0.00716   -0.06424
 67 Mo    0.00000   -0.33404    0.81339
 68 Mo   -0.00000    0.14419    0.52108
 69 O     0.38116    0.95721   -0.68364
 70 O    -0.38116    0.95721   -0.68364
 71 O     0.00000   -0.12374   -0.35998
 72 N    -0.00000    1.83534    0.35217
 73 N     0.00000   -1.65495    0.05016

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.485701   24.263198    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.597455   24.182458    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:47:59  -5.11   +inf  -623.062088    3      1      
iter:   2  21:51:01  -4.48  -3.49  -623.126611    3      1      
iter:   3  21:54:03  -4.61  -2.76  -623.062714    3      1      
iter:   4  21:57:04  -5.43  -3.86  -623.063740    2      1      
iter:   5  22:00:05  -6.09  -4.53  -623.064149    2      1      
iter:   6  22:02:58  -6.32  -4.58  -623.064008    2      1      
iter:   7  22:05:59  -6.61  -4.84  -623.064037    2      1      
iter:   8  22:09:00  -6.77  -4.86  -623.063886    2      1      
iter:   9  22:12:01  -7.13  -5.25  -623.063939    2      1      
iter:  10  22:15:02  -7.36  -5.32  -623.063888    2      1      
iter:  11  22:18:03  -7.75  -5.27  -623.063926    2      1      

Converged after 11 iterations.

Dipole moment: (-59.248759, -43.052411, -0.994043) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.515943
Potential:     -416.497528
External:        +0.000000
XC:            -430.848908
Entropy (-ST):   -1.352795
Local:          +12.442965
--------------------------
Free energy:   -623.740324
Extrapolated:  -623.063926

Fermi level: -5.80945

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.68810    0.05091
  0   316     -5.64467    0.03587
  0   317     -5.61555    0.02795
  0   318     -5.60154    0.02470

  1   315     -5.93073    0.34257
  1   316     -5.91379    0.32867
  1   317     -5.83899    0.25480
  1   318     -5.81976    0.23366



Forces in eV/Ang:
  0 O    -0.00000    0.00523    0.81842
  1 Mo    0.00000   -0.00602   -3.11445
  2 Mo    0.00000   -0.00031    2.35309
  3 O     2.47925    0.00073   -0.42141
  4 O    -2.47925    0.00073   -0.42141
  5 O    -0.00000    0.00059    2.30730
  6 O    -0.00000    0.01173   -3.06532
  7 Mo    0.00000   -0.19075    0.15112
  8 Mo   -0.00000    0.00732   -0.52667
  9 O     2.62473    0.00901   -0.21793
 10 O    -2.62473    0.00901   -0.21793
 11 O     0.00000    0.00007    2.32005
 12 O     0.00000   -0.01666   -0.29255
 13 Mo   -0.00000    0.05867    0.31016
 14 Mo    0.00000   -0.02635    0.02420
 15 O     0.05314   -0.00071   -0.00528
 16 O    -0.05314   -0.00071   -0.00528
 17 O    -0.00000    0.23087   -3.78257
 18 O     0.00000   -0.10865    0.10788
 19 Mo    0.00000   -0.10554    0.59635
 20 Mo    0.00000   -0.42268    5.86539
 21 O     0.33343   -0.76829   -0.61290
 22 O    -0.33343   -0.76829   -0.61290
 23 O     0.00000   -0.24320   -0.62287
 24 O     0.00000   -0.00418    0.81759
 25 Mo    0.00000   -0.00503   -3.12696
 26 Mo    0.00000   -0.00178    2.34229
 27 O     2.47916   -0.00147   -0.42059
 28 O    -2.47916   -0.00147   -0.42059
 29 O    -0.00000    0.01303    2.30054
 30 O     0.00000   -0.01533   -3.03183
 31 Mo   -0.00000    0.20596    0.14158
 32 Mo    0.00000   -0.03436   -0.39286
 33 O     2.62502   -0.01324   -0.22898
 34 O    -2.62502   -0.01324   -0.22898
 35 O    -0.00000    0.06468    2.32010
 36 O    -0.00000    0.02244   -0.25765
 37 Mo   -0.00000    0.04494    0.59060
 38 Mo   -0.00000    0.05711    0.25812
 39 O     0.10555   -0.00264   -0.05890
 40 O    -0.10555   -0.00264   -0.05890
 41 O     0.00000   -0.79482   -3.46613
 42 O    -0.00000    0.13472   -0.31416
 43 Mo   -0.00000    0.16449   -0.02067
 44 Mo   -0.00000    1.03543    7.07571
 45 O     2.66565   -0.33049   -2.22020
 46 O    -2.66565   -0.33049   -2.22020
 47 O    -0.00000    0.51489   -0.39028
 48 O    -0.00000    0.00359    0.82041
 49 Mo   -0.00000    0.00069   -3.10841
 50 Mo    0.00000   -0.00158    2.33280
 51 O     2.46964    0.00310   -0.42252
 52 O    -2.46964    0.00310   -0.42252
 53 O     0.00000   -0.00416    2.30724
 54 O    -0.00000    0.00888   -3.02509
 55 Mo   -0.00000    0.00599    0.38375
 56 Mo   -0.00000    0.03441   -0.49373
 57 O     2.60875    0.00531   -0.24720
 58 O    -2.60875    0.00531   -0.24720
 59 O     0.00000   -0.06483    2.35842
 60 O     0.00000   -0.04689   -0.14171
 61 Mo   -0.00000    0.01114    0.25210
 62 Mo    0.00000   -0.04328   -0.04956
 63 O     0.09217   -0.00797   -0.03772
 64 O    -0.09217   -0.00797   -0.03772
 65 O     0.00000   -0.06488    0.10358
 66 O    -0.00000    0.00681   -0.06445
 67 Mo    0.00000   -0.33394    0.81279
 68 Mo   -0.00000    0.14681    0.52005
 69 O     0.38051    0.95670   -0.68322
 70 O    -0.38051    0.95670   -0.68322
 71 O     0.00000   -0.12418   -0.36035
 72 N    -0.00000    1.81412    0.36432
 73 N     0.00000   -1.63673    0.05780

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.483932   24.262040    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.598705   24.182104    ( 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  22:38:33  -5.03   +inf  -623.056640    3      1      
iter:   2  22:41:27  -4.75  -3.64  -623.091635    3      1      
iter:   3  22:44:29  -4.97  -2.92  -623.057743    3      1      
iter:   4  22:47:32  -5.62  -3.95  -623.058715    3      1      
iter:   5  22:50:35  -5.83  -4.14  -623.057958    2      1      
iter:   6  22:53:38  -6.11  -4.70  -623.057739    2      1      
iter:   7  22:56:41  -6.54  -4.60  -623.058339    2      1      
iter:   8  22:59:44  -6.69  -4.42  -623.057978    2      1      
iter:   9  23:02:46  -7.00  -5.03  -623.057907    2      1      
iter:  10  23:05:45  -7.39  -5.14  -623.057871    2      1      
iter:  11  23:08:44  -7.70  -5.04  -623.057936    2      1      

Converged after 11 iterations.

Dipole moment: (-59.248812, -43.051711, -0.994890) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.673499
Potential:     -416.623876
External:        +0.000000
XC:            -430.871471
Entropy (-ST):   -1.353487
Local:          +12.440655
--------------------------
Free energy:   -623.734680
Extrapolated:  -623.057936

Fermi level: -5.81035

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.68900    0.05090
  0   316     -5.64504    0.03571
  0   317     -5.61722    0.02813
  0   318     -5.60243    0.02470

  1   315     -5.93150    0.34247
  1   316     -5.91475    0.32872
  1   317     -5.83986    0.25477
  1   318     -5.82054    0.23353



Forces in eV/Ang:
  0 O    -0.00000    0.00522    0.81834
  1 Mo    0.00000   -0.00589   -3.11476
  2 Mo    0.00000   -0.00032    2.35254
  3 O     2.47915    0.00074   -0.42162
  4 O    -2.47915    0.00074   -0.42162
  5 O    -0.00000    0.00052    2.30691
  6 O    -0.00000    0.01169   -3.06588
  7 Mo    0.00000   -0.19068    0.15119
  8 Mo   -0.00000    0.00732   -0.52627
  9 O     2.62478    0.00901   -0.21789
 10 O    -2.62478    0.00901   -0.21789
 11 O     0.00000    0.00009    2.32022
 12 O     0.00000   -0.01675   -0.29304
 13 Mo   -0.00000    0.06053    0.31325
 14 Mo    0.00000   -0.02637    0.02476
 15 O     0.05317   -0.00077   -0.00524
 16 O    -0.05317   -0.00077   -0.00524
 17 O    -0.00000    0.22726   -3.79777
 18 O     0.00000   -0.10881    0.10805
 19 Mo    0.00000   -0.10698    0.59671
 20 Mo    0.00000   -0.41976    5.86848
 21 O     0.33908   -0.77338   -0.61629
 22 O    -0.33908   -0.77338   -0.61629
 23 O     0.00000   -0.24343   -0.62359
 24 O     0.00000   -0.00417    0.81751
 25 Mo    0.00000   -0.00503   -3.12724
 26 Mo    0.00000   -0.00178    2.34172
 27 O     2.47906   -0.00147   -0.42080
 28 O    -2.47906   -0.00147   -0.42080
 29 O    -0.00000    0.01310    2.30005
 30 O     0.00000   -0.01532   -3.03233
 31 Mo   -0.00000    0.20595    0.14173
 32 Mo    0.00000   -0.03440   -0.39232
 33 O     2.62521   -0.01325   -0.22893
 34 O    -2.62521   -0.01325   -0.22893
 35 O    -0.00000    0.06470    2.32029
 36 O    -0.00000    0.02235   -0.25825
 37 Mo   -0.00000    0.04543    0.59454
 38 Mo   -0.00000    0.05688    0.25898
 39 O     0.10529   -0.00266   -0.05904
 40 O    -0.10529   -0.00266   -0.05904
 41 O     0.00000   -0.79242   -3.47971
 42 O    -0.00000    0.13445   -0.31447
 43 Mo   -0.00000    0.16600   -0.01936
 44 Mo   -0.00000    1.03124    7.08333
 45 O     2.66749   -0.32909   -2.21672
 46 O    -2.66749   -0.32909   -2.21672
 47 O    -0.00000    0.51440   -0.39021
 48 O    -0.00000    0.00359    0.82043
 49 Mo   -0.00000    0.00057   -3.10866
 50 Mo    0.00000   -0.00157    2.33224
 51 O     2.46954    0.00309   -0.42272
 52 O    -2.46954    0.00309   -0.42272
 53 O     0.00000   -0.00419    2.30667
 54 O    -0.00000    0.00888   -3.02564
 55 Mo   -0.00000    0.00597    0.38380
 56 Mo   -0.00000    0.03451   -0.49297
 57 O     2.60874    0.00529   -0.24716
 58 O    -2.60874    0.00529   -0.24716
 59 O     0.00000   -0.06483    2.35851
 60 O     0.00000   -0.04694   -0.14311
 61 Mo   -0.00000    0.00954    0.25365
 62 Mo    0.00000   -0.04316   -0.04808
 63 O     0.09225   -0.00785   -0.03761
 64 O    -0.09225   -0.00785   -0.03761
 65 O     0.00000   -0.06585    0.10517
 66 O    -0.00000    0.00691   -0.06574
 67 Mo    0.00000   -0.33300    0.81330
 68 Mo   -0.00000    0.14928    0.51937
 69 O     0.38281    0.96055   -0.68528
 70 O    -0.38281    0.96055   -0.68528
 71 O     0.00000   -0.12421   -0.36089
 72 N    -0.00000    1.77314    0.37476
 73 N     0.00000   -1.61669    0.05501

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.480075   24.256665    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.604791   24.181954    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:40:26  -3.97   +inf  -623.037391    3      1      
iter:   2  23:43:20  -3.96  -3.25  -623.207680    3      1      
iter:   3  23:46:22  -4.33  -2.51  -623.041251    3      1      
iter:   4  23:49:25  -4.83  -3.60  -623.042701    3      1      
iter:   5  23:52:27  -5.01  -3.48  -623.038265    3      1      
iter:   6  23:55:30  -5.39  -4.07  -623.038078    2      1      
iter:   7  23:58:32  -5.71  -4.26  -623.040588    2      1      
iter:   8  00:01:35  -5.54  -3.72  -623.038658    2      1      
iter:   9  00:04:29  -5.70  -4.23  -623.037631    2      1      
iter:  10  00:07:32  -6.40  -4.25  -623.038230    2      1      
iter:  11  00:10:34  -6.68  -4.62  -623.037917    2      1      
iter:  12  00:13:36  -6.86  -4.52  -623.037971    2      1      
iter:  13  00:16:38  -6.84  -4.59  -623.038267    2      1      
iter:  14  00:19:20  -7.39  -4.80  -623.038239    2      1      
iter:  15  00:22:00  -7.52  -4.91  -623.038058    2      1      

Converged after 15 iterations.

Dipole moment: (-59.249015, -43.049596, -0.997883) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +213.296691
Potential:     -417.132957
External:        +0.000000
XC:            -430.958268
Entropy (-ST):   -1.356103
Local:          +12.434527
--------------------------
Free energy:   -623.716110
Extrapolated:  -623.038058

Fermi level: -5.81295

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.69189    0.05102
  0   316     -5.64574    0.03514
  0   317     -5.62253    0.02881
  0   318     -5.60500    0.02469

  1   315     -5.93344    0.34196
  1   316     -5.91744    0.32880
  1   317     -5.84260    0.25493
  1   318     -5.82265    0.23299



Forces in eV/Ang:
  0 O    -0.00000    0.00522    0.81823
  1 Mo    0.00000   -0.00562   -3.11406
  2 Mo    0.00000   -0.00033    2.35337
  3 O     2.47968    0.00077   -0.42134
  4 O    -2.47968    0.00077   -0.42134
  5 O    -0.00000    0.00028    2.30679
  6 O    -0.00000    0.01155   -3.06519
  7 Mo    0.00000   -0.19047    0.15123
  8 Mo   -0.00000    0.00739   -0.52416
  9 O     2.62419    0.00904   -0.21789
 10 O    -2.62419    0.00904   -0.21789
 11 O     0.00000    0.00020    2.32033
 12 O     0.00000   -0.01668   -0.29549
 13 Mo   -0.00000    0.06621    0.32209
 14 Mo    0.00000   -0.02634    0.02457
 15 O     0.05324   -0.00095   -0.00662
 16 O    -0.05324   -0.00095   -0.00662
 17 O    -0.00000    0.22293   -3.85523
 18 O     0.00000   -0.10862    0.10823
 19 Mo    0.00000   -0.11079    0.59902
 20 Mo    0.00000   -0.43528    5.86002
 21 O     0.35674   -0.78949   -0.62534
 22 O    -0.35674   -0.78949   -0.62534
 23 O     0.00000   -0.24560   -0.62690
 24 O     0.00000   -0.00418    0.81736
 25 Mo    0.00000   -0.00490   -3.12651
 26 Mo    0.00000   -0.00177    2.34247
 27 O     2.47958   -0.00147   -0.42054
 28 O    -2.47958   -0.00147   -0.42054
 29 O    -0.00000    0.01328    2.29977
 30 O     0.00000   -0.01530   -3.03143
 31 Mo   -0.00000    0.20594    0.14200
 32 Mo    0.00000   -0.03452   -0.39009
 33 O     2.62512   -0.01327   -0.22897
 34 O    -2.62512   -0.01327   -0.22897
 35 O    -0.00000    0.06478    2.31998
 36 O    -0.00000    0.02208   -0.26109
 37 Mo   -0.00000    0.04551    0.60757
 38 Mo   -0.00000    0.05620    0.26065
 39 O     0.10436   -0.00274   -0.06077
 40 O    -0.10436   -0.00274   -0.06077
 41 O     0.00000   -0.78291   -3.52879
 42 O    -0.00000    0.13350   -0.31616
 43 Mo   -0.00000    0.17374   -0.01673
 44 Mo   -0.00000    1.02820    7.13662
 45 O     2.67086   -0.31829   -2.20770
 46 O    -2.67086   -0.31829   -2.20770
 47 O    -0.00000    0.51225   -0.39129
 48 O    -0.00000    0.00362    0.82057
 49 Mo    0.00000    0.00024   -3.10782
 50 Mo    0.00000   -0.00158    2.33303
 51 O     2.47007    0.00307   -0.42247
 52 O    -2.47007    0.00307   -0.42247
 53 O     0.00000   -0.00423    2.30612
 54 O    -0.00000    0.00885   -3.02492
 55 Mo   -0.00000    0.00589    0.38382
 56 Mo   -0.00000    0.03471   -0.49014
 57 O     2.60815    0.00526   -0.24716
 58 O    -2.60815    0.00526   -0.24716
 59 O     0.00000   -0.06486    2.35813
 60 O     0.00000   -0.04656   -0.14722
 61 Mo   -0.00000    0.00387    0.25728
 62 Mo    0.00000   -0.04312   -0.04457
 63 O     0.09215   -0.00737   -0.03865
 64 O    -0.09215   -0.00737   -0.03865
 65 O     0.00000   -0.06898    0.10797
 66 O    -0.00000    0.00745   -0.07192
 67 Mo    0.00000   -0.33166    0.81536
 68 Mo   -0.00000    0.15205    0.52223
 69 O     0.39004    0.97167   -0.68951
 70 O    -0.39004    0.97167   -0.68951
 71 O     0.00000   -0.12388   -0.36260
 72 N    -0.00000    1.68246    0.47296
 73 N     0.00000   -1.58277    0.02901

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.480629   24.263396    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.599638   24.181594    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:50:08  -3.79   +inf  -623.144836    3      1      
iter:   2  00:52:49  -2.85  -2.65  -625.093003    3      1      
iter:   3  00:55:29  -3.21  -1.89  -623.059644    4      1      
iter:   4  00:58:10  -3.72  -3.11  -623.050217    3      1      
iter:   5  01:00:51  -4.14  -3.51  -623.054535    3      1      
iter:   6  01:03:31  -4.73  -3.62  -623.050282    3      1      
iter:   7  01:06:11  -4.96  -3.85  -623.050452    2      1      
iter:   8  01:08:51  -5.12  -3.99  -623.050565    2      1      
iter:   9  01:11:31  -5.25  -4.28  -623.051719    2      1      
iter:  10  01:14:11  -5.66  -4.07  -623.051046    2      1      
iter:  11  01:16:51  -6.06  -4.40  -623.050879    2      1      
iter:  12  01:19:31  -6.23  -4.68  -623.050818    2      1      
iter:  13  01:22:10  -6.64  -4.91  -623.050706    2      1      
iter:  14  01:24:50  -6.86  -4.87  -623.050910    2      1      
iter:  15  01:27:30  -7.14  -4.79  -623.050759    2      1      
iter:  16  01:30:10  -7.37  -4.98  -623.050859    2      1      
iter:  17  01:32:50  -7.68  -4.95  -623.050761    2      1      

Converged after 17 iterations.

Dipole moment: (-59.248880, -43.050803, -0.996947) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.602748
Potential:     -416.572201
External:        +0.000000
XC:            -430.852473
Entropy (-ST):   -1.354131
Local:          +12.448231
--------------------------
Free energy:   -623.727827
Extrapolated:  -623.050761

Fermi level: -5.81218

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.69088    0.05093
  0   316     -5.64635    0.03555
  0   317     -5.61946    0.02824
  0   318     -5.60422    0.02469

  1   315     -5.93308    0.34228
  1   316     -5.91654    0.32869
  1   317     -5.84171    0.25480
  1   318     -5.82222    0.23337



Forces in eV/Ang:
  0 O    -0.00000    0.00521    0.81833
  1 Mo    0.00000   -0.00570   -3.11450
  2 Mo    0.00000   -0.00033    2.35305
  3 O     2.47910    0.00077   -0.42143
  4 O    -2.47910    0.00077   -0.42143
  5 O    -0.00000    0.00042    2.30736
  6 O    -0.00000    0.01165   -3.06544
  7 Mo    0.00000   -0.19063    0.15143
  8 Mo   -0.00000    0.00721   -0.52596
  9 O     2.62450    0.00903   -0.21780
 10 O    -2.62450    0.00903   -0.21780
 11 O     0.00000    0.00019    2.31987
 12 O     0.00000   -0.01631   -0.29309
 13 Mo   -0.00000    0.06225    0.31367
 14 Mo    0.00000   -0.02631    0.02427
 15 O     0.05318   -0.00081   -0.00530
 16 O    -0.05318   -0.00081   -0.00530
 17 O    -0.00000    0.21657   -3.79939
 18 O     0.00000   -0.10892    0.10862
 19 Mo    0.00000   -0.10795    0.59522
 20 Mo    0.00000   -0.40252    5.92013
 21 O     0.34226   -0.77346   -0.61759
 22 O    -0.34226   -0.77346   -0.61759
 23 O     0.00000   -0.24295   -0.62386
 24 O     0.00000   -0.00414    0.81754
 25 Mo    0.00000   -0.00507   -3.12691
 26 Mo    0.00000   -0.00176    2.34221
 27 O     2.47902   -0.00148   -0.42062
 28 O    -2.47902   -0.00148   -0.42062
 29 O    -0.00000    0.01321    2.30035
 30 O     0.00000   -0.01525   -3.03183
 31 Mo   -0.00000    0.20597    0.14213
 32 Mo    0.00000   -0.03446   -0.39176
 33 O     2.62511   -0.01329   -0.22883
 34 O    -2.62511   -0.01329   -0.22883
 35 O    -0.00000    0.06470    2.31992
 36 O    -0.00000    0.02102   -0.25807
 37 Mo   -0.00000    0.04779    0.59641
 38 Mo   -0.00000    0.05657    0.25865
 39 O     0.10494   -0.00273   -0.05921
 40 O    -0.10494   -0.00273   -0.05921
 41 O     0.00000   -0.79137   -3.49165
 42 O    -0.00000    0.13423   -0.31458
 43 Mo   -0.00000    0.16532   -0.01856
 44 Mo   -0.00000    1.03199    7.10789
 45 O     2.66590   -0.33307   -2.21310
 46 O    -2.66590   -0.33307   -2.21310
 47 O    -0.00000    0.51467   -0.39040
 48 O    -0.00000    0.00360    0.82057
 49 Mo    0.00000    0.00044   -3.10833
 50 Mo    0.00000   -0.00158    2.33275
 51 O     2.46948    0.00308   -0.42253
 52 O    -2.46948    0.00308   -0.42253
 53 O     0.00000   -0.00422    2.30699
 54 O    -0.00000    0.00882   -3.02520
 55 Mo   -0.00000    0.00589    0.38411
 56 Mo   -0.00000    0.03474   -0.49175
 57 O     2.60834    0.00526   -0.24708
 58 O    -2.60834    0.00526   -0.24708
 59 O     0.00000   -0.06488    2.35809
 60 O     0.00000   -0.04714   -0.14411
 61 Mo   -0.00000    0.00843    0.25416
 62 Mo    0.00000   -0.04302   -0.04745
 63 O     0.09244   -0.00780   -0.03789
 64 O    -0.09244   -0.00780   -0.03789
 65 O     0.00000   -0.06600    0.10552
 66 O    -0.00000    0.00677   -0.06749
 67 Mo    0.00000   -0.33311    0.81388
 68 Mo   -0.00000    0.15351    0.52122
 69 O     0.38478    0.96314   -0.68718
 70 O    -0.38478    0.96314   -0.68718
 71 O     0.00000   -0.12446   -0.36158
 72 N    -0.00000    1.74331    0.31103
 73 N     0.00000   -1.61027    0.05184

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.479805   24.261961    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.600888   24.181213    ( 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  01:56:07  -5.09   +inf  -623.046276    3      1      
iter:   2  01:58:48  -5.15  -3.81  -623.056831    3      1      
iter:   3  02:01:29  -5.24  -3.24  -623.044583    3      1      
iter:   4  02:04:09  -5.75  -3.57  -623.046683    2      1      
iter:   5  02:06:50  -6.29  -4.55  -623.047280    2      1      
iter:   6  02:09:30  -6.55  -4.20  -623.046670    2      1      
iter:   7  02:12:10  -6.90  -4.79  -623.046882    2      1      
iter:   8  02:14:50  -6.77  -4.54  -623.046520    2      1      
iter:   9  02:17:30  -7.16  -4.95  -623.046598    2      1      
iter:  10  02:20:10  -7.73  -5.14  -623.046552    2      1      

Converged after 10 iterations.

Dipole moment: (-59.248904, -43.050260, -0.997383) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.803822
Potential:     -416.729859
External:        +0.000000
XC:            -430.881997
Entropy (-ST):   -1.354764
Local:          +12.438865
--------------------------
Free energy:   -623.723934
Extrapolated:  -623.046552

Fermi level: -5.81244

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.69129    0.05099
  0   316     -5.64614    0.03541
  0   317     -5.62037    0.02840
  0   318     -5.60450    0.02469

  1   315     -5.93318    0.34215
  1   316     -5.91680    0.32868
  1   317     -5.84206    0.25490
  1   318     -5.82235    0.23322



Forces in eV/Ang:
  0 O    -0.00000    0.00521    0.81824
  1 Mo    0.00000   -0.00560   -3.11390
  2 Mo    0.00000   -0.00034    2.35367
  3 O     2.47969    0.00077   -0.42124
  4 O    -2.47969    0.00077   -0.42124
  5 O    -0.00000    0.00037    2.30723
  6 O    -0.00000    0.01163   -3.06505
  7 Mo    0.00000   -0.19056    0.15131
  8 Mo   -0.00000    0.00722   -0.52562
  9 O     2.62431    0.00905   -0.21784
 10 O    -2.62431    0.00905   -0.21784
 11 O     0.00000    0.00017    2.31970
 12 O     0.00000   -0.01649   -0.29393
 13 Mo   -0.00000    0.06375    0.31582
 14 Mo    0.00000   -0.02632    0.02442
 15 O     0.05306   -0.00089   -0.00597
 16 O    -0.05306   -0.00089   -0.00597
 17 O    -0.00000    0.21568   -3.81450
 18 O     0.00000   -0.10891    0.10824
 19 Mo    0.00000   -0.10930    0.59527
 20 Mo    0.00000   -0.40481    5.90615
 21 O     0.34735   -0.77888   -0.62128
 22 O    -0.34735   -0.77888   -0.62128
 23 O     0.00000   -0.24337   -0.62459
 24 O     0.00000   -0.00414    0.81743
 25 Mo    0.00000   -0.00506   -3.12630
 26 Mo    0.00000   -0.00176    2.34282
 27 O     2.47960   -0.00148   -0.42043
 28 O    -2.47960   -0.00148   -0.42043
 29 O    -0.00000    0.01325    2.30015
 30 O     0.00000   -0.01529   -3.03138
 31 Mo   -0.00000    0.20595    0.14204
 32 Mo    0.00000   -0.03453   -0.39141
 33 O     2.62502   -0.01331   -0.22889
 34 O    -2.62502   -0.01331   -0.22889
 35 O    -0.00000    0.06471    2.31975
 36 O    -0.00000    0.02135   -0.25913
 37 Mo   -0.00000    0.04772    0.59962
 38 Mo   -0.00000    0.05630    0.25940
 39 O     0.10467   -0.00270   -0.05999
 40 O    -0.10467   -0.00270   -0.05999
 41 O     0.00000   -0.78892   -3.50528
 42 O    -0.00000    0.13403   -0.31492
 43 Mo   -0.00000    0.16745   -0.01853
 44 Mo   -0.00000    1.02924    7.10650
 45 O     2.66981   -0.33043   -2.21219
 46 O    -2.66981   -0.33043   -2.21219
 47 O    -0.00000    0.51430   -0.39051
 48 O    -0.00000    0.00360    0.82055
 49 Mo    0.00000    0.00034   -3.10772
 50 Mo    0.00000   -0.00158    2.33337
 51 O     2.47007    0.00307   -0.42235
 52 O    -2.47007    0.00307   -0.42235
 53 O     0.00000   -0.00424    2.30669
 54 O    -0.00000    0.00886   -3.02479
 55 Mo   -0.00000    0.00589    0.38390
 56 Mo   -0.00000    0.03482   -0.49138
 57 O     2.60814    0.00525   -0.24712
 58 O    -2.60814    0.00525   -0.24712
 59 O     0.00000   -0.06485    2.35789
 60 O     0.00000   -0.04716   -0.14562
 61 Mo   -0.00000    0.00708    0.25518
 62 Mo    0.00000   -0.04284   -0.04658
 63 O     0.09228   -0.00769   -0.03843
 64 O    -0.09228   -0.00769   -0.03843
 65 O     0.00000   -0.06696    0.10662
 66 O    -0.00000    0.00689   -0.06869
 67 Mo    0.00000   -0.33254    0.81398
 68 Mo   -0.00000    0.15498    0.52054
 69 O     0.38686    0.96674   -0.68899
 70 O    -0.38686    0.96674   -0.68899
 71 O     0.00000   -0.12461   -0.36191
 72 N    -0.00000    1.70600    0.34278
 73 N     0.00000   -1.58173    0.05065

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.478101   24.262284    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.601016   24.180717    ( 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  02:48:17  -5.09   +inf  -623.056790    3      1      
iter:   2  02:50:59  -3.91  -3.19  -623.181667    3      1      
iter:   3  02:53:41  -4.14  -2.45  -623.045024    3      1      
iter:   4  02:56:22  -4.82  -3.76  -623.044346    3      1      
iter:   5  02:59:02  -5.45  -4.14  -623.043381    2      1      
iter:   6  03:01:43  -5.79  -4.69  -623.043314    2      1      
iter:   7  03:04:23  -6.08  -4.73  -623.043573    2      1      
iter:   8  03:07:04  -6.51  -4.82  -623.043230    2      1      
iter:   9  03:09:44  -6.62  -4.67  -623.043602    2      1      
iter:  10  03:12:24  -7.10  -4.82  -623.043438    2      1      
iter:  11  03:15:04  -7.34  -5.28  -623.043438    2      1      
iter:  12  03:17:44  -7.66  -5.29  -623.043411    2      1      

Converged after 12 iterations.

Dipole moment: (-59.248931, -43.049910, -0.998177) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.821421
Potential:     -416.749462
External:        +0.000000
XC:            -430.880895
Entropy (-ST):   -1.354997
Local:          +12.443023
--------------------------
Free energy:   -623.720910
Extrapolated:  -623.043411

Fermi level: -5.81327

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.69202    0.05094
  0   316     -5.64674    0.03535
  0   317     -5.62153    0.02848
  0   318     -5.60531    0.02469

  1   315     -5.93398    0.34212
  1   316     -5.91765    0.32870
  1   317     -5.84282    0.25482
  1   318     -5.82313    0.23317



Forces in eV/Ang:
  0 O    -0.00000    0.00519    0.81847
  1 Mo    0.00000   -0.00548   -3.11439
  2 Mo    0.00000   -0.00034    2.35295
  3 O     2.47922    0.00079   -0.42156
  4 O    -2.47922    0.00079   -0.42156
  5 O    -0.00000    0.00032    2.30689
  6 O    -0.00000    0.01160   -3.06580
  7 Mo    0.00000   -0.19051    0.15088
  8 Mo   -0.00000    0.00715   -0.52601
  9 O     2.62429    0.00905   -0.21812
 10 O    -2.62429    0.00905   -0.21812
 11 O     0.00000    0.00019    2.31954
 12 O     0.00000   -0.01625   -0.29400
 13 Mo   -0.00000    0.06440    0.31585
 14 Mo    0.00000   -0.02630    0.02393
 15 O     0.05323   -0.00090   -0.00603
 16 O    -0.05323   -0.00090   -0.00603
 17 O    -0.00000    0.20998   -3.81905
 18 O     0.00000   -0.10900    0.10853
 19 Mo    0.00000   -0.10916    0.59555
 20 Mo    0.00000   -0.39313    5.92534
 21 O     0.34945   -0.77905   -0.62142
 22 O    -0.34945   -0.77905   -0.62142
 23 O     0.00000   -0.24321   -0.62447
 24 O     0.00000   -0.00413    0.81768
 25 Mo    0.00000   -0.00509   -3.12677
 26 Mo    0.00000   -0.00176    2.34208
 27 O     2.47912   -0.00148   -0.42075
 28 O    -2.47912   -0.00148   -0.42075
 29 O    -0.00000    0.01330    2.29974
 30 O     0.00000   -0.01524   -3.03210
 31 Mo   -0.00000    0.20595    0.14165
 32 Mo    0.00000   -0.03453   -0.39165
 33 O     2.62509   -0.01333   -0.22916
 34 O    -2.62509   -0.01333   -0.22916
 35 O    -0.00000    0.06474    2.31964
 36 O    -0.00000    0.02059   -0.25909
 37 Mo   -0.00000    0.04882    0.60055
 38 Mo   -0.00000    0.05637    0.25892
 39 O     0.10467   -0.00278   -0.06008
 40 O    -0.10467   -0.00278   -0.06008
 41 O     0.00000   -0.78860   -3.51146
 42 O    -0.00000    0.13401   -0.31501
 43 Mo   -0.00000    0.16691   -0.01707
 44 Mo   -0.00000    1.02967    7.11821
 45 O     2.67019   -0.33253   -2.20932
 46 O    -2.67019   -0.33253   -2.20932
 47 O    -0.00000    0.51449   -0.39030
 48 O    -0.00000    0.00360    0.82087
 49 Mo    0.00000    0.00026   -3.10818
 50 Mo    0.00000   -0.00158    2.33265
 51 O     2.46960    0.00307   -0.42266
 52 O    -2.46960    0.00307   -0.42266
 53 O     0.00000   -0.00426    2.30631
 54 O    -0.00000    0.00883   -3.02555
 55 Mo   -0.00000    0.00584    0.38354
 56 Mo   -0.00000    0.03493   -0.49131
 57 O     2.60806    0.00525   -0.24739
 58 O    -2.60806    0.00525   -0.24739
 59 O     0.00000   -0.06488    2.35778
 60 O     0.00000   -0.04724   -0.14608
 61 Mo   -0.00000    0.00665    0.25545
 62 Mo    0.00000   -0.04300   -0.04661
 63 O     0.09241   -0.00761   -0.03854
 64 O    -0.09241   -0.00761   -0.03854
 65 O     0.00000   -0.06713    0.10679
 66 O    -0.00000    0.00673   -0.06971
 67 Mo    0.00000   -0.33281    0.81498
 68 Mo   -0.00000    0.15697    0.52265
 69 O     0.38753    0.96798   -0.68932
 70 O    -0.38753    0.96798   -0.68932
 71 O     0.00000   -0.12482   -0.36173
 72 N    -0.00000    1.69410    0.32179
 73 N     0.00000   -1.57864    0.05469

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.477073   24.262675    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.600666   24.180525    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:36:04  -5.46   +inf  -623.050518    3      1      
iter:   2  03:38:46  -4.19  -3.34  -623.111354    3      1      
iter:   3  03:41:27  -4.35  -2.58  -623.043304    3      1      
iter:   4  03:44:08  -5.17  -4.09  -623.042635    2      1      
iter:   5  03:46:49  -5.69  -4.46  -623.042371    2      1      
iter:   6  03:49:30  -6.08  -5.07  -623.042249    2      1      
iter:   7  03:52:11  -6.36  -4.95  -623.042363    2      1      
iter:   8  03:54:53  -6.71  -5.29  -623.042278    2      1      
iter:   9  03:57:34  -6.88  -5.15  -623.042409    2      1      
iter:  10  04:00:16  -7.27  -5.10  -623.042356    2      1      
iter:  11  04:02:57  -7.57  -5.43  -623.042332    2      1      

Converged after 11 iterations.

Dipole moment: (-59.248938, -43.049705, -0.998375) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.802547
Potential:     -416.735629
External:        +0.000000
XC:            -430.875640
Entropy (-ST):   -1.354998
Local:          +12.443889
--------------------------
Free energy:   -623.719831
Extrapolated:  -623.042332

Fermi level: -5.81354

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.69221    0.05091
  0   316     -5.64696    0.03533
  0   317     -5.62185    0.02849
  0   318     -5.60555    0.02468

  1   315     -5.93424    0.34212
  1   316     -5.91786    0.32865
  1   317     -5.84302    0.25474
  1   318     -5.82339    0.23316



Forces in eV/Ang:
  0 O    -0.00000    0.00519    0.81853
  1 Mo    0.00000   -0.00542   -3.11451
  2 Mo    0.00000   -0.00035    2.35297
  3 O     2.47914    0.00079   -0.42156
  4 O    -2.47914    0.00079   -0.42156
  5 O    -0.00000    0.00031    2.30687
  6 O    -0.00000    0.01159   -3.06568
  7 Mo    0.00000   -0.19052    0.15080
  8 Mo   -0.00000    0.00711   -0.52632
  9 O     2.62421    0.00906   -0.21825
 10 O    -2.62421    0.00906   -0.21825
 11 O     0.00000    0.00021    2.31929
 12 O     0.00000   -0.01605   -0.29409
 13 Mo   -0.00000    0.06479    0.31540
 14 Mo    0.00000   -0.02629    0.02366
 15 O     0.05323   -0.00090   -0.00618
 16 O    -0.05323   -0.00090   -0.00618
 17 O    -0.00000    0.20666   -3.81947
 18 O     0.00000   -0.10908    0.10848
 19 Mo    0.00000   -0.10937    0.59470
 20 Mo    0.00000   -0.38638    5.93528
 21 O     0.35047   -0.77906   -0.62210
 22 O    -0.35047   -0.77906   -0.62210
 23 O     0.00000   -0.24293   -0.62459
 24 O     0.00000   -0.00412    0.81776
 25 Mo    0.00000   -0.00512   -3.12685
 26 Mo    0.00000   -0.00176    2.34211
 27 O     2.47905   -0.00148   -0.42075
 28 O    -2.47905   -0.00148   -0.42075
 29 O    -0.00000    0.01333    2.29967
 30 O     0.00000   -0.01523   -3.03198
 31 Mo   -0.00000    0.20597    0.14161
 32 Mo    0.00000   -0.03455   -0.39190
 33 O     2.62504   -0.01334   -0.22928
 34 O    -2.62504   -0.01334   -0.22928
 35 O    -0.00000    0.06476    2.31939
 36 O    -0.00000    0.02017   -0.25911
 37 Mo   -0.00000    0.04949    0.60026
 38 Mo   -0.00000    0.05633    0.25840
 39 O     0.10463   -0.00279   -0.06020
 40 O    -0.10463   -0.00279   -0.06020
 41 O     0.00000   -0.78860   -3.51218
 42 O    -0.00000    0.13401   -0.31495
 43 Mo   -0.00000    0.16646   -0.01712
 44 Mo   -0.00000    1.02859    7.12093
 45 O     2.67064   -0.33390   -2.20924
 46 O    -2.67064   -0.33390   -2.20924
 47 O    -0.00000    0.51466   -0.39042
 48 O    -0.00000    0.00360    0.82098
 49 Mo    0.00000    0.00023   -3.10828
 50 Mo    0.00000   -0.00157    2.33269
 51 O     2.46952    0.00307   -0.42267
 52 O    -2.46952    0.00307   -0.42267
 53 O     0.00000   -0.00428    2.30623
 54 O    -0.00000    0.00882   -3.02543
 55 Mo   -0.00000    0.00584    0.38346
 56 Mo   -0.00000    0.03500   -0.49143
 57 O     2.60793    0.00524   -0.24752
 58 O    -2.60793    0.00524   -0.24752
 59 O     0.00000   -0.06491    2.35749
 60 O     0.00000   -0.04737   -0.14641
 61 Mo   -0.00000    0.00670    0.25509
 62 Mo    0.00000   -0.04298   -0.04689
 63 O     0.09252   -0.00763   -0.03868
 64 O    -0.09252   -0.00763   -0.03868
 65 O     0.00000   -0.06721    0.10663
 66 O    -0.00000    0.00657   -0.06995
 67 Mo    0.00000   -0.33293    0.81471
 68 Mo   -0.00000    0.15819    0.52319
 69 O     0.38755    0.96787   -0.68951
 70 O    -0.38755    0.96787   -0.68951
 71 O     0.00000   -0.12488   -0.36185
 72 N    -0.00000    1.69225    0.30967
 73 N     0.00000   -1.57225    0.05466

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.473462   24.264065    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.599171   24.179872    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:13:52  -4.72   +inf  -623.041424    3      1      
iter:   2  04:16:33  -4.84  -3.73  -623.042395    3      1      
iter:   3  04:19:14  -4.88  -2.99  -623.043011    3      1      
iter:   4  04:21:56  -5.55  -3.57  -623.038583    2      1      
iter:   5  04:24:37  -5.90  -4.10  -623.038132    3      1      
iter:   6  04:27:18  -6.29  -4.07  -623.038868    2      1      
iter:   7  04:29:58  -6.66  -4.77  -623.038672    2      1      
iter:   8  04:32:39  -6.50  -4.67  -623.039287    2      1      
iter:   9  04:35:20  -6.83  -4.37  -623.038958    2      1      
iter:  10  04:38:00  -7.23  -4.80  -623.038923    2      1      
iter:  11  04:40:40  -7.68  -4.93  -623.038826    2      1      

Converged after 11 iterations.

Dipole moment: (-59.248942, -43.049386, -0.999300) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.738871
Potential:     -416.688579
External:        +0.000000
XC:            -430.857952
Entropy (-ST):   -1.355201
Local:          +12.446435
--------------------------
Free energy:   -623.716427
Extrapolated:  -623.038826

Fermi level: -5.81443

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.69312    0.05092
  0   316     -5.64772    0.03529
  0   317     -5.62280    0.02850
  0   318     -5.60646    0.02468

  1   315     -5.93509    0.34208
  1   316     -5.91877    0.32867
  1   317     -5.84394    0.25477
  1   318     -5.82424    0.23311



Forces in eV/Ang:
  0 O    -0.00000    0.00516    0.81836
  1 Mo    0.00000   -0.00514   -3.11433
  2 Mo    0.00000   -0.00036    2.35313
  3 O     2.47925    0.00081   -0.42136
  4 O    -2.47925    0.00081   -0.42136
  5 O    -0.00000    0.00027    2.30734
  6 O    -0.00000    0.01157   -3.06520
  7 Mo    0.00000   -0.19049    0.15114
  8 Mo   -0.00000    0.00691   -0.52640
  9 O     2.62424    0.00907   -0.21795
 10 O    -2.62424    0.00907   -0.21795
 11 O     0.00000    0.00025    2.31959
 12 O     0.00000   -0.01567   -0.29304
 13 Mo   -0.00000    0.06566    0.31530
 14 Mo    0.00000   -0.02624    0.02426
 15 O     0.05312   -0.00104   -0.00596
 16 O    -0.05312   -0.00104   -0.00596
 17 O    -0.00000    0.19426   -3.82006
 18 O     0.00000   -0.10944    0.10871
 19 Mo    0.00000   -0.10964    0.59233
 20 Mo    0.00000   -0.35359    5.96437
 21 O     0.35375   -0.77956   -0.62418
 22 O    -0.35375   -0.77956   -0.62418
 23 O     0.00000   -0.24169   -0.62495
 24 O     0.00000   -0.00408    0.81765
 25 Mo    0.00000   -0.00526   -3.12658
 26 Mo    0.00000   -0.00177    2.34227
 27 O     2.47916   -0.00149   -0.42055
 28 O    -2.47916   -0.00149   -0.42055
 29 O    -0.00000    0.01343    2.29994
 30 O     0.00000   -0.01523   -3.03147
 31 Mo   -0.00000    0.20600    0.14204
 32 Mo    0.00000   -0.03459   -0.39181
 33 O     2.62518   -0.01339   -0.22893
 34 O    -2.62518   -0.01339   -0.22893
 35 O    -0.00000    0.06472    2.31985
 36 O    -0.00000    0.01887   -0.25784
 37 Mo   -0.00000    0.05179    0.60072
 38 Mo   -0.00000    0.05613    0.25865
 39 O     0.10444   -0.00274   -0.05995
 40 O    -0.10444   -0.00274   -0.05995
 41 O     0.00000   -0.78922   -3.51080
 42 O    -0.00000    0.13393   -0.31451
 43 Mo   -0.00000    0.16436   -0.01584
 44 Mo   -0.00000    1.02523    7.12462
 45 O     2.67268   -0.33903   -2.20659
 46 O    -2.67268   -0.33903   -2.20659
 47 O    -0.00000    0.51561   -0.39029
 48 O    -0.00000    0.00361    0.82095
 49 Mo    0.00000    0.00007   -3.10806
 50 Mo    0.00000   -0.00157    2.33289
 51 O     2.46963    0.00306   -0.42246
 52 O    -2.46963    0.00306   -0.42246
 53 O     0.00000   -0.00435    2.30645
 54 O    -0.00000    0.00885   -3.02498
 55 Mo   -0.00000    0.00580    0.38375
 56 Mo   -0.00000    0.03529   -0.49080
 57 O     2.60781    0.00521   -0.24724
 58 O    -2.60781    0.00521   -0.24724
 59 O     0.00000   -0.06490    2.35787
 60 O     0.00000   -0.04782   -0.14649
 61 Mo   -0.00000    0.00701    0.25562
 62 Mo    0.00000   -0.04278   -0.04590
 63 O     0.09253   -0.00761   -0.03850
 64 O    -0.09253   -0.00761   -0.03850
 65 O     0.00000   -0.06720    0.10740
 66 O    -0.00000    0.00620   -0.07032
 67 Mo    0.00000   -0.33298    0.81448
 68 Mo   -0.00000    0.16220    0.52335
 69 O     0.38687    0.96773   -0.68952
 70 O    -0.38687    0.96773   -0.68952
 71 O     0.00000   -0.12578   -0.36216
 72 N    -0.00000    1.69750    0.27113
 73 N     0.00000   -1.55665    0.06000

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.474543   24.263684    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.600085   24.180269    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:59:14  -5.59   +inf  -623.040012    3      1      
iter:   2  05:02:02  -5.63  -3.98  -623.037065    3      1      
iter:   3  05:04:49  -5.67  -3.50  -623.040677    2      1      
iter:   4  05:07:37  -6.23  -3.88  -623.039162    3      1      
iter:   5  05:10:24  -6.71  -4.81  -623.039133    2      1      
iter:   6  05:13:12  -7.13  -5.16  -623.039026    2      1      
iter:   7  05:16:00  -7.34  -4.88  -623.039247    2      1      
iter:   8  05:18:48  -7.44  -4.95  -623.039180    2      1      

Converged after 8 iterations.

Dipole moment: (-59.248944, -43.049208, -0.999151) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.753463
Potential:     -416.698350
External:        +0.000000
XC:            -430.859998
Entropy (-ST):   -1.355141
Local:          +12.443276
--------------------------
Free energy:   -623.716751
Extrapolated:  -623.039180

Fermi level: -5.81441

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.69298    0.05088
  0   316     -5.64767    0.03528
  0   317     -5.62279    0.02851
  0   318     -5.60638    0.02467

  1   315     -5.93505    0.34207
  1   316     -5.91866    0.32859
  1   317     -5.84382    0.25467
  1   318     -5.82421    0.23311



Forces in eV/Ang:
  0 O    -0.00000    0.00517    0.81845
  1 Mo    0.00000   -0.00524   -3.11452
  2 Mo    0.00000   -0.00036    2.35282
  3 O     2.47905    0.00080   -0.42152
  4 O    -2.47905    0.00080   -0.42152
  5 O    -0.00000    0.00028    2.30678
  6 O    -0.00000    0.01157   -3.06554
  7 Mo    0.00000   -0.19052    0.15101
  8 Mo   -0.00000    0.00699   -0.52644
  9 O     2.62415    0.00906   -0.21810
 10 O    -2.62415    0.00906   -0.21810
 11 O     0.00000    0.00025    2.31947
 12 O     0.00000   -0.01572   -0.29335
 13 Mo   -0.00000    0.06560    0.31604
 14 Mo    0.00000   -0.02620    0.02416
 15 O     0.05325   -0.00102   -0.00607
 16 O    -0.05325   -0.00102   -0.00607
 17 O    -0.00000    0.19882   -3.81826
 18 O     0.00000   -0.10928    0.10892
 19 Mo    0.00000   -0.10962    0.59328
 20 Mo    0.00000   -0.37457    5.96140
 21 O     0.35257   -0.77972   -0.62329
 22 O    -0.35257   -0.77972   -0.62329
 23 O     0.00000   -0.24243   -0.62542
 24 O     0.00000   -0.00409    0.81774
 25 Mo    0.00000   -0.00520   -3.12679
 26 Mo    0.00000   -0.00177    2.34196
 27 O     2.47897   -0.00148   -0.42072
 28 O    -2.47897   -0.00148   -0.42072
 29 O    -0.00000    0.01340    2.29943
 30 O     0.00000   -0.01523   -3.03182
 31 Mo   -0.00000    0.20601    0.14189
 32 Mo    0.00000   -0.03461   -0.39187
 33 O     2.62507   -0.01335   -0.22912
 34 O    -2.62507   -0.01335   -0.22912
 35 O    -0.00000    0.06473    2.31974
 36 O    -0.00000    0.01938   -0.25835
 37 Mo   -0.00000    0.05126    0.60004
 38 Mo   -0.00000    0.05606    0.25860
 39 O     0.10439   -0.00273   -0.06000
 40 O    -0.10439   -0.00273   -0.06000
 41 O     0.00000   -0.78782   -3.51390
 42 O    -0.00000    0.13383   -0.31448
 43 Mo   -0.00000    0.16514   -0.01679
 44 Mo   -0.00000    1.02325    7.12359
 45 O     2.67110   -0.33635   -2.20785
 46 O    -2.67110   -0.33635   -2.20785
 47 O    -0.00000    0.51518   -0.39067
 48 O    -0.00000    0.00360    0.82102
 49 Mo    0.00000    0.00012   -3.10825
 50 Mo    0.00000   -0.00157    2.33257
 51 O     2.46942    0.00306   -0.42263
 52 O    -2.46942    0.00306   -0.42263
 53 O     0.00000   -0.00433    2.30593
 54 O    -0.00000    0.00885   -3.02531
 55 Mo   -0.00000    0.00580    0.38363
 56 Mo   -0.00000    0.03522   -0.49099
 57 O     2.60774    0.00520   -0.24740
 58 O    -2.60774    0.00520   -0.24740
 59 O     0.00000   -0.06489    2.35775
 60 O     0.00000   -0.04758   -0.14661
 61 Mo   -0.00000    0.00710    0.25538
 62 Mo    0.00000   -0.04280   -0.04608
 63 O     0.09260   -0.00766   -0.03846
 64 O    -0.09260   -0.00766   -0.03846
 65 O     0.00000   -0.06744    0.10713
 66 O    -0.00000    0.00616   -0.07021
 67 Mo    0.00000   -0.33298    0.81476
 68 Mo   -0.00000    0.16234    0.52432
 69 O     0.38754    0.96784   -0.68994
 70 O    -0.38754    0.96784   -0.68994
 71 O     0.00000   -0.12505   -0.36231
 72 N    -0.00000    1.69255    0.28221
 73 N     0.00000   -1.54788    0.05407

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.475740   24.262694    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.601139   24.180342    ( 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  05:37:39  -5.03   +inf  -623.038830    3      1      
iter:   2  05:40:27  -3.85  -3.15  -623.277047    3      1      
iter:   3  05:43:15  -4.04  -2.43  -623.037399    3      1      
iter:   4  05:46:03  -4.85  -3.60  -623.039125    3      1      
iter:   5  05:48:51  -5.45  -4.37  -623.039338    2      1      
iter:   6  05:51:39  -5.69  -4.70  -623.039002    2      1      
iter:   7  05:54:27  -6.08  -4.72  -623.039201    2      1      
iter:   8  05:57:15  -6.44  -5.14  -623.039280    2      1      
iter:   9  06:00:02  -6.66  -4.95  -623.039222    2      1      
iter:  10  06:02:49  -6.96  -5.23  -623.039156    2      1      
iter:  11  06:05:36  -7.24  -5.43  -623.039176    2      1      
iter:  12  06:08:23  -7.44  -5.49  -623.039152    2      1      

Converged after 12 iterations.

Dipole moment: (-59.248970, -43.049291, -0.999078) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.837523
Potential:     -416.764166
External:        +0.000000
XC:            -430.876811
Entropy (-ST):   -1.355369
Local:          +12.441986
--------------------------
Free energy:   -623.716837
Extrapolated:  -623.039152

Fermi level: -5.81430

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.69301    0.05093
  0   316     -5.64746    0.03525
  0   317     -5.62289    0.02856
  0   318     -5.60632    0.02468

  1   315     -5.93490    0.34205
  1   316     -5.91865    0.32868
  1   317     -5.84381    0.25478
  1   318     -5.82409    0.23309



Forces in eV/Ang:
  0 O    -0.00000    0.00518    0.81822
  1 Mo    0.00000   -0.00531   -3.11426
  2 Mo    0.00000   -0.00035    2.35290
  3 O     2.47934    0.00080   -0.42138
  4 O    -2.47934    0.00080   -0.42138
  5 O    -0.00000    0.00031    2.30712
  6 O    -0.00000    0.01158   -3.06518
  7 Mo    0.00000   -0.19050    0.15112
  8 Mo   -0.00000    0.00705   -0.52587
  9 O     2.62430    0.00906   -0.21795
 10 O    -2.62430    0.00906   -0.21795
 11 O     0.00000    0.00023    2.31992
 12 O     0.00000   -0.01603   -0.29360
 13 Mo   -0.00000    0.06563    0.31739
 14 Mo    0.00000   -0.02628    0.02442
 15 O     0.05322   -0.00103   -0.00606
 16 O    -0.05322   -0.00103   -0.00606
 17 O    -0.00000    0.20314   -3.82279
 18 O     0.00000   -0.10912    0.10845
 19 Mo    0.00000   -0.10980    0.59472
 20 Mo    0.00000   -0.38574    5.94358
 21 O     0.35240   -0.78106   -0.62309
 22 O    -0.35240   -0.78106   -0.62309
 23 O     0.00000   -0.24312   -0.62508
 24 O     0.00000   -0.00410    0.81747
 25 Mo    0.00000   -0.00513   -3.12656
 26 Mo    0.00000   -0.00177    2.34205
 27 O     2.47926   -0.00148   -0.42057
 28 O    -2.47926   -0.00148   -0.42057
 29 O    -0.00000    0.01336    2.29979
 30 O     0.00000   -0.01527   -3.03149
 31 Mo   -0.00000    0.20598    0.14193
 32 Mo    0.00000   -0.03458   -0.39139
 33 O     2.62519   -0.01335   -0.22899
 34 O    -2.62519   -0.01335   -0.22899
 35 O    -0.00000    0.06472    2.32008
 36 O    -0.00000    0.02001   -0.25872
 37 Mo   -0.00000    0.05012    0.60233
 38 Mo   -0.00000    0.05610    0.25948
 39 O     0.10440   -0.00280   -0.06009
 40 O    -0.10440   -0.00280   -0.06009
 41 O     0.00000   -0.78756   -3.51773
 42 O    -0.00000    0.13388   -0.31496
 43 Mo   -0.00000    0.16689   -0.01668
 44 Mo   -0.00000    1.02712    7.12643
 45 O     2.67135   -0.33343   -2.20792
 46 O    -2.67135   -0.33343   -2.20792
 47 O    -0.00000    0.51492   -0.39046
 48 O    -0.00000    0.00360    0.82073
 49 Mo    0.00000    0.00012   -3.10802
 50 Mo    0.00000   -0.00157    2.33264
 51 O     2.46972    0.00306   -0.42249
 52 O    -2.46972    0.00306   -0.42249
 53 O     0.00000   -0.00431    2.30627
 54 O    -0.00000    0.00887   -3.02497
 55 Mo   -0.00000    0.00583    0.38371
 56 Mo   -0.00000    0.03511   -0.49070
 57 O     2.60797    0.00523   -0.24724
 58 O    -2.60797    0.00523   -0.24724
 59 O     0.00000   -0.06486    2.35814
 60 O     0.00000   -0.04751   -0.14657
 61 Mo   -0.00000    0.00628    0.25659
 62 Mo    0.00000   -0.04283   -0.04547
 63 O     0.09248   -0.00752   -0.03853
 64 O    -0.09248   -0.00752   -0.03853
 65 O     0.00000   -0.06755    0.10743
 66 O    -0.00000    0.00645   -0.07070
 67 Mo    0.00000   -0.33293    0.81532
 68 Mo   -0.00000    0.16056    0.52378
 69 O     0.38834    0.96945   -0.69011
 70 O    -0.38834    0.96945   -0.69011
 71 O     0.00000   -0.12509   -0.36225
 72 N    -0.00000    1.67874    0.30763
 73 N     0.00000   -1.56191    0.05449

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.475606   24.262448    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.601145   24.180230    ( 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  06:17:04  -6.26   +inf  -623.041452    2      1      
iter:   2  06:19:52  -4.95  -3.74  -623.042485    3      1      
iter:   3  06:22:38  -5.07  -2.98  -623.038533    3      1      
iter:   4  06:25:25  -5.77  -4.43  -623.038779    2      1      
iter:   5  06:28:12  -6.16  -4.93  -623.038955    2      1      
iter:   6  06:30:59  -6.68  -4.94  -623.038869    2      1      
iter:   7  06:33:46  -7.02  -5.43  -623.038890    2      1      
iter:   8  06:36:33  -7.45  -5.29  -623.038832    2      1      

Converged after 8 iterations.

Dipole moment: (-59.248956, -43.049196, -0.999092) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.861022
Potential:     -416.781880
External:        +0.000000
XC:            -430.881791
Entropy (-ST):   -1.355378
Local:          +12.441505
--------------------------
Free energy:   -623.716521
Extrapolated:  -623.038832

Fermi level: -5.81425

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.69293    0.05092
  0   316     -5.64737    0.03524
  0   317     -5.62296    0.02859
  0   318     -5.60625    0.02468

  1   315     -5.93486    0.34205
  1   316     -5.91860    0.32868
  1   317     -5.84374    0.25475
  1   318     -5.82403    0.23308



Forces in eV/Ang:
  0 O    -0.00000    0.00518    0.81842
  1 Mo    0.00000   -0.00531   -3.11457
  2 Mo    0.00000   -0.00035    2.35295
  3 O     2.47918    0.00080   -0.42162
  4 O    -2.47918    0.00080   -0.42162
  5 O    -0.00000    0.00028    2.30652
  6 O    -0.00000    0.01157   -3.06608
  7 Mo    0.00000   -0.19051    0.15056
  8 Mo   -0.00000    0.00706   -0.52627
  9 O     2.62426    0.00906   -0.21854
 10 O    -2.62426    0.00906   -0.21854
 11 O     0.00000    0.00024    2.31902
 12 O     0.00000   -0.01598   -0.29446
 13 Mo   -0.00000    0.06578    0.31689
 14 Mo    0.00000   -0.02628    0.02404
 15 O     0.05326   -0.00097   -0.00638
 16 O    -0.05326   -0.00097   -0.00638
 17 O    -0.00000    0.20292   -3.82643
 18 O     0.00000   -0.10916    0.10835
 19 Mo    0.00000   -0.10990    0.59474
 20 Mo    0.00000   -0.38304    5.94644
 21 O     0.35315   -0.78124   -0.62366
 22 O    -0.35315   -0.78124   -0.62366
 23 O     0.00000   -0.24302   -0.62492
 24 O     0.00000   -0.00411    0.81766
 25 Mo    0.00000   -0.00514   -3.12687
 26 Mo    0.00000   -0.00176    2.34209
 27 O     2.47909   -0.00148   -0.42081
 28 O    -2.47909   -0.00148   -0.42081
 29 O    -0.00000    0.01338    2.29921
 30 O     0.00000   -0.01523   -3.03234
 31 Mo   -0.00000    0.20599    0.14140
 32 Mo    0.00000   -0.03457   -0.39178
 33 O     2.62517   -0.01334   -0.22956
 34 O    -2.62517   -0.01334   -0.22956
 35 O    -0.00000    0.06474    2.31913
 36 O    -0.00000    0.01995   -0.25952
 37 Mo   -0.00000    0.05020    0.60218
 38 Mo   -0.00000    0.05606    0.25889
 39 O     0.10447   -0.00278   -0.06041
 40 O    -0.10447   -0.00278   -0.06041
 41 O     0.00000   -0.78755   -3.51984
 42 O    -0.00000    0.13385   -0.31516
 43 Mo   -0.00000    0.16692   -0.01643
 44 Mo   -0.00000    1.02693    7.12872
 45 O     2.67187   -0.33379   -2.20781
 46 O    -2.67187   -0.33379   -2.20781
 47 O    -0.00000    0.51480   -0.39039
 48 O    -0.00000    0.00361    0.82094
 49 Mo    0.00000    0.00013   -3.10831
 50 Mo    0.00000   -0.00158    2.33268
 51 O     2.46955    0.00306   -0.42273
 52 O    -2.46955    0.00306   -0.42273
 53 O     0.00000   -0.00431    2.30566
 54 O    -0.00000    0.00884   -3.02582
 55 Mo   -0.00000    0.00583    0.38317
 56 Mo   -0.00000    0.03510   -0.49108
 57 O     2.60791    0.00522   -0.24781
 58 O    -2.60791    0.00522   -0.24781
 59 O     0.00000   -0.06489    2.35717
 60 O     0.00000   -0.04751   -0.14748
 61 Mo   -0.00000    0.00609    0.25589
 62 Mo    0.00000   -0.04279   -0.04598
 63 O     0.09262   -0.00758   -0.03883
 64 O    -0.09262   -0.00758   -0.03883
 65 O     0.00000   -0.06750    0.10711
 66 O    -0.00000    0.00651   -0.07094
 67 Mo    0.00000   -0.33285    0.81543
 68 Mo   -0.00000    0.16069    0.52412
 69 O     0.38841    0.96947   -0.69013
 70 O    -0.38841    0.96947   -0.69013
 71 O     0.00000   -0.12509   -0.36202
 72 N    -0.00000    1.67598    0.30823
 73 N     0.00000   -1.55667    0.05140

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.475624   24.262192    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.601110   24.180115    ( 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  06:50:37  -6.58   +inf  -623.039266    2      1      
iter:   2  06:53:25  -6.27  -4.39  -623.037112    2      1      
iter:   3  06:56:13  -6.39  -3.71  -623.038566    2      1      
iter:   4  06:59:00  -6.79  -4.56  -623.038694    2      1      
iter:   5  07:01:47  -7.22  -4.79  -623.038882    2      1      
iter:   6  07:04:34  -7.80  -5.26  -623.038853    1      1      

Converged after 6 iterations.

Dipole moment: (-59.248955, -43.049190, -0.998849) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.891713
Potential:     -416.806602
External:        +0.000000
XC:            -430.886878
Entropy (-ST):   -1.355334
Local:          +12.440581
--------------------------
Free energy:   -623.716520
Extrapolated:  -623.038853

Fermi level: -5.81409

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.69270    0.05089
  0   316     -5.64718    0.03523
  0   317     -5.62287    0.02861
  0   318     -5.60606    0.02467

  1   315     -5.93470    0.34205
  1   316     -5.91838    0.32863
  1   317     -5.84352    0.25469
  1   318     -5.82386    0.23307



Forces in eV/Ang:
  0 O    -0.00000    0.00518    0.81834
  1 Mo    0.00000   -0.00530   -3.11445
  2 Mo    0.00000   -0.00035    2.35279
  3 O     2.47910    0.00080   -0.42152
  4 O    -2.47910    0.00080   -0.42152
  5 O    -0.00000    0.00027    2.30659
  6 O    -0.00000    0.01157   -3.06585
  7 Mo    0.00000   -0.19050    0.15076
  8 Mo   -0.00000    0.00706   -0.52607
  9 O     2.62420    0.00906   -0.21827
 10 O    -2.62420    0.00906   -0.21827
 11 O     0.00000    0.00024    2.31920
 12 O     0.00000   -0.01596   -0.29436
 13 Mo   -0.00000    0.06585    0.31720
 14 Mo    0.00000   -0.02630    0.02420
 15 O     0.05328   -0.00094   -0.00621
 16 O    -0.05328   -0.00094   -0.00621
 17 O    -0.00000    0.20306   -3.82797
 18 O     0.00000   -0.10919    0.10849
 19 Mo    0.00000   -0.11013    0.59471
 20 Mo    0.00000   -0.38455    5.94306
 21 O     0.35375   -0.78179   -0.62418
 22 O    -0.35375   -0.78179   -0.62418
 23 O     0.00000   -0.24317   -0.62506
 24 O     0.00000   -0.00411    0.81758
 25 Mo    0.00000   -0.00514   -3.12675
 26 Mo    0.00000   -0.00177    2.34193
 27 O     2.47901   -0.00148   -0.42071
 28 O    -2.47901   -0.00148   -0.42071
 29 O    -0.00000    0.01338    2.29928
 30 O     0.00000   -0.01524   -3.03213
 31 Mo   -0.00000    0.20598    0.14159
 32 Mo    0.00000   -0.03457   -0.39156
 33 O     2.62512   -0.01335   -0.22930
 34 O    -2.62512   -0.01335   -0.22930
 35 O    -0.00000    0.06474    2.31929
 36 O    -0.00000    0.01995   -0.25944
 37 Mo   -0.00000    0.05012    0.60243
 38 Mo   -0.00000    0.05609    0.25906
 39 O     0.10450   -0.00281   -0.06028
 40 O    -0.10450   -0.00281   -0.06028
 41 O     0.00000   -0.78735   -3.52040
 42 O    -0.00000    0.13386   -0.31496
 43 Mo   -0.00000    0.16716   -0.01671
 44 Mo   -0.00000    1.02727    7.12823
 45 O     2.67308   -0.33363   -2.20892
 46 O    -2.67308   -0.33363   -2.20892
 47 O    -0.00000    0.51476   -0.39052
 48 O    -0.00000    0.00361    0.82086
 49 Mo    0.00000    0.00013   -3.10819
 50 Mo    0.00000   -0.00158    2.33252
 51 O     2.46947    0.00306   -0.42262
 52 O    -2.46947    0.00306   -0.42262
 53 O     0.00000   -0.00430    2.30573
 54 O    -0.00000    0.00884   -3.02562
 55 Mo   -0.00000    0.00582    0.38336
 56 Mo   -0.00000    0.03510   -0.49084
 57 O     2.60786    0.00522   -0.24755
 58 O    -2.60786    0.00522   -0.24755
 59 O     0.00000   -0.06489    2.35737
 60 O     0.00000   -0.04749   -0.14741
 61 Mo   -0.00000    0.00613    0.25614
 62 Mo    0.00000   -0.04281   -0.04584
 63 O     0.09269   -0.00757   -0.03866
 64 O    -0.09269   -0.00757   -0.03866
 65 O     0.00000   -0.06761    0.10721
 66 O    -0.00000    0.00651   -0.07074
 67 Mo    0.00000   -0.33282    0.81505
 68 Mo   -0.00000    0.16079    0.52389
 69 O     0.38872    0.96976   -0.69035
 70 O    -0.38872    0.96976   -0.69035
 71 O     0.00000   -0.12497   -0.36218
 72 N    -0.00000    1.68031    0.31505
 73 N     0.00000   -1.55888    0.05277

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.475290   24.261936    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.601072   24.179995    ( 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  07:18:22  -5.93   +inf  -623.036315    3      1      
iter:   2  07:21:10  -4.55  -3.51  -623.097989    3      1      
iter:   3  07:23:57  -4.62  -2.77  -623.037305    3      1      
iter:   4  07:26:45  -5.46  -4.00  -623.038078    2      1      
iter:   5  07:29:33  -6.06  -4.78  -623.038253    2      1      
iter:   6  07:32:21  -6.38  -5.14  -623.038209    2      1      
iter:   7  07:35:09  -6.74  -5.42  -623.038214    2      1      
iter:   8  07:37:56  -7.07  -5.51  -623.038235    2      1      
iter:   9  07:40:43  -7.31  -5.41  -623.038214    2      1      
iter:  10  07:43:30  -7.62  -5.74  -623.038200    2      1      

Converged after 10 iterations.

Dipole moment: (-59.248970, -43.049164, -0.998912) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.923519
Potential:     -416.833246
External:        +0.000000
XC:            -430.892555
Entropy (-ST):   -1.355457
Local:          +12.441810
--------------------------
Free energy:   -623.715928
Extrapolated:  -623.038200

Fermi level: -5.81418

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.69284    0.05091
  0   316     -5.64722    0.03522
  0   317     -5.62308    0.02864
  0   318     -5.60618    0.02468

  1   315     -5.93479    0.34204
  1   316     -5.91852    0.32867
  1   317     -5.84365    0.25473
  1   318     -5.82394    0.23306



Forces in eV/Ang:
  0 O    -0.00000    0.00518    0.81822
  1 Mo    0.00000   -0.00526   -3.11433
  2 Mo    0.00000   -0.00035    2.35275
  3 O     2.47925    0.00080   -0.42144
  4 O    -2.47925    0.00080   -0.42144
  5 O    -0.00000    0.00028    2.30709
  6 O    -0.00000    0.01156   -3.06526
  7 Mo    0.00000   -0.19049    0.15125
  8 Mo   -0.00000    0.00705   -0.52560
  9 O     2.62425    0.00906   -0.21785
 10 O    -2.62425    0.00906   -0.21785
 11 O     0.00000    0.00023    2.32010
 12 O     0.00000   -0.01600   -0.29370
 13 Mo   -0.00000    0.06617    0.31831
 14 Mo    0.00000   -0.02630    0.02473
 15 O     0.05326   -0.00102   -0.00585
 16 O    -0.05326   -0.00102   -0.00585
 17 O    -0.00000    0.20234   -3.83007
 18 O     0.00000   -0.10921    0.10856
 19 Mo    0.00000   -0.11019    0.59480
 20 Mo    0.00000   -0.38341    5.93898
 21 O     0.35456   -0.78269   -0.62447
 22 O    -0.35456   -0.78269   -0.62447
 23 O     0.00000   -0.24312   -0.62531
 24 O     0.00000   -0.00410    0.81747
 25 Mo    0.00000   -0.00515   -3.12663
 26 Mo    0.00000   -0.00177    2.34189
 27 O     2.47916   -0.00148   -0.42063
 28 O    -2.47916   -0.00148   -0.42063
 29 O    -0.00000    0.01339    2.29977
 30 O     0.00000   -0.01525   -3.03154
 31 Mo   -0.00000    0.20599    0.14210
 32 Mo    0.00000   -0.03459   -0.39107
 33 O     2.62520   -0.01336   -0.22888
 34 O    -2.62520   -0.01336   -0.22888
 35 O    -0.00000    0.06472    2.32018
 36 O    -0.00000    0.01991   -0.25883
 37 Mo   -0.00000    0.05014    0.60385
 38 Mo   -0.00000    0.05609    0.25973
 39 O     0.10443   -0.00277   -0.05989
 40 O    -0.10443   -0.00277   -0.05989
 41 O     0.00000   -0.78724   -3.52108
 42 O    -0.00000    0.13389   -0.31490
 43 Mo   -0.00000    0.16744   -0.01633
 44 Mo   -0.00000    1.02744    7.12868
 45 O     2.67367   -0.33332   -2.20808
 46 O    -2.67367   -0.33332   -2.20808
 47 O    -0.00000    0.51482   -0.39055
 48 O    -0.00000    0.00360    0.82076
 49 Mo    0.00000    0.00009   -3.10807
 50 Mo    0.00000   -0.00158    2.33249
 51 O     2.46963    0.00306   -0.42254
 52 O    -2.46963    0.00306   -0.42254
 53 O     0.00000   -0.00432    2.30623
 54 O    -0.00000    0.00886   -3.02504
 55 Mo   -0.00000    0.00583    0.38384
 56 Mo   -0.00000    0.03513   -0.49032
 57 O     2.60790    0.00523   -0.24714
 58 O    -2.60790    0.00523   -0.24714
 59 O     0.00000   -0.06486    2.35826
 60 O     0.00000   -0.04751   -0.14690
 61 Mo   -0.00000    0.00589    0.25709
 62 Mo    0.00000   -0.04283   -0.04509
 63 O     0.09259   -0.00752   -0.03821
 64 O    -0.09259   -0.00752   -0.03821
 65 O     0.00000   -0.06778    0.10792
 66 O    -0.00000    0.00641   -0.07086
 67 Mo    0.00000   -0.33278    0.81522
 68 Mo   -0.00000    0.16104    0.52373
 69 O     0.38865    0.96998   -0.69029
 70 O    -0.38865    0.96998   -0.69029
 71 O     0.00000   -0.12519   -0.36228
 72 N    -0.00000    1.67835    0.32650
 73 N     0.00000   -1.55397    0.05758

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.475116   24.262181    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.601168   24.180119    ( 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  07:54:43  -6.50   +inf  -623.038630    2      1      
iter:   2  07:57:31  -5.71  -4.12  -623.035755    3      1      
iter:   3  08:00:19  -5.67  -3.40  -623.039293    3      1      
iter:   4  08:03:07  -6.42  -3.95  -623.038118    2      1      
iter:   5  08:05:55  -7.24  -4.53  -623.037750    2      1      
iter:   6  08:08:43  -7.79  -5.06  -623.037810    2      1      

Converged after 6 iterations.

Dipole moment: (-59.248980, -43.049143, -0.999268) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.893681
Potential:     -416.811152
External:        +0.000000
XC:            -430.887460
Entropy (-ST):   -1.355526
Local:          +12.444883
--------------------------
Free energy:   -623.715573
Extrapolated:  -623.037810

Fermi level: -5.81444

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.69313    0.05092
  0   316     -5.64747    0.03521
  0   317     -5.62330    0.02863
  0   318     -5.60645    0.02468

  1   315     -5.93503    0.34203
  1   316     -5.91881    0.32870
  1   317     -5.84395    0.25477
  1   318     -5.82420    0.23306



Forces in eV/Ang:
  0 O    -0.00000    0.00518    0.81844
  1 Mo    0.00000   -0.00527   -3.11431
  2 Mo    0.00000   -0.00035    2.35313
  3 O     2.47929    0.00080   -0.42132
  4 O    -2.47929    0.00080   -0.42132
  5 O    -0.00000    0.00027    2.30716
  6 O    -0.00000    0.01156   -3.06532
  7 Mo    0.00000   -0.19050    0.15097
  8 Mo   -0.00000    0.00705   -0.52581
  9 O     2.62419    0.00906   -0.21795
 10 O    -2.62419    0.00906   -0.21795
 11 O     0.00000    0.00024    2.31942
 12 O     0.00000   -0.01593   -0.29427
 13 Mo   -0.00000    0.06620    0.31749
 14 Mo    0.00000   -0.02629    0.02406
 15 O     0.05321   -0.00104   -0.00652
 16 O    -0.05321   -0.00104   -0.00652
 17 O    -0.00000    0.20166   -3.82902
 18 O     0.00000   -0.10920    0.10823
 19 Mo    0.00000   -0.11003    0.59508
 20 Mo    0.00000   -0.38332    5.94123
 21 O     0.35403   -0.78217   -0.62363
 22 O    -0.35403   -0.78217   -0.62363
 23 O     0.00000   -0.24314   -0.62506
 24 O     0.00000   -0.00410    0.81770
 25 Mo    0.00000   -0.00515   -3.12660
 26 Mo    0.00000   -0.00176    2.34227
 27 O     2.47920   -0.00148   -0.42051
 28 O    -2.47920   -0.00148   -0.42051
 29 O    -0.00000    0.01340    2.29982
 30 O     0.00000   -0.01523   -3.03157
 31 Mo   -0.00000    0.20599    0.14181
 32 Mo    0.00000   -0.03457   -0.39129
 33 O     2.62515   -0.01335   -0.22898
 34 O    -2.62515   -0.01335   -0.22898
 35 O    -0.00000    0.06475    2.31955
 36 O    -0.00000    0.01982   -0.25938
 37 Mo   -0.00000    0.05022    0.60311
 38 Mo   -0.00000    0.05604    0.25898
 39 O     0.10435   -0.00277   -0.06058
 40 O    -0.10435   -0.00277   -0.06058
 41 O     0.00000   -0.78713   -3.52159
 42 O    -0.00000    0.13383   -0.31542
 43 Mo   -0.00000    0.16730   -0.01606
 44 Mo   -0.00000    1.02718    7.12997
 45 O     2.67252   -0.33344   -2.20665
 46 O    -2.67252   -0.33344   -2.20665
 47 O    -0.00000    0.51480   -0.39026
 48 O    -0.00000    0.00360    0.82099
 49 Mo    0.00000    0.00010   -3.10804
 50 Mo    0.00000   -0.00158    2.33286
 51 O     2.46967    0.00306   -0.42242
 52 O    -2.46967    0.00306   -0.42242
 53 O     0.00000   -0.00432    2.30627
 54 O    -0.00000    0.00884   -3.02507
 55 Mo   -0.00000    0.00583    0.38357
 56 Mo   -0.00000    0.03513   -0.49047
 57 O     2.60784    0.00522   -0.24723
 58 O    -2.60784    0.00522   -0.24723
 59 O     0.00000   -0.06489    2.35764
 60 O     0.00000   -0.04755   -0.14741
 61 Mo   -0.00000    0.00588    0.25613
 62 Mo    0.00000   -0.04280   -0.04581
 63 O     0.09256   -0.00751   -0.03893
 64 O    -0.09256   -0.00751   -0.03893
 65 O     0.00000   -0.06776    0.10733
 66 O    -0.00000    0.00645   -0.07147
 67 Mo    0.00000   -0.33289    0.81591
 68 Mo   -0.00000    0.16161    0.52466
 69 O     0.38850    0.96974   -0.69005
 70 O    -0.38850    0.96974   -0.69005
 71 O     0.00000   -0.12510   -0.36201
 72 N    -0.00000    1.66807    0.32262
 73 N     0.00000   -1.54590    0.05884

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.474639   24.263546    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.601365   24.180933    ( 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  08:30:02  -5.00   +inf  -623.048519    3      1      
iter:   2  08:32:50  -3.98  -3.22  -623.151893    3      1      
iter:   3  08:35:38  -4.03  -2.48  -623.047785    3      1      
iter:   4  08:38:25  -4.81  -3.26  -623.039204    3      1      
iter:   5  08:41:13  -5.61  -3.79  -623.036942    3      1      
iter:   6  08:44:00  -6.01  -4.50  -623.037164    2      1      
iter:   7  08:46:47  -6.43  -4.99  -623.036950    2      1      
iter:   8  08:49:34  -6.61  -4.60  -623.037175    2      1      
iter:   9  08:52:20  -6.85  -5.20  -623.037242    2      1      
iter:  10  08:55:06  -7.14  -5.01  -623.037149    2      1      
iter:  11  08:57:53  -7.42  -5.08  -623.037140    2      1      

Converged after 11 iterations.

Dipole moment: (-59.248984, -43.049223, -0.999951) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.727607
Potential:     -416.681631
External:        +0.000000
XC:            -430.854275
Entropy (-ST):   -1.355536
Local:          +12.448927
--------------------------
Free energy:   -623.714908
Extrapolated:  -623.037140

Fermi level: -5.81511

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.69382    0.05093
  0   316     -5.64824    0.03524
  0   317     -5.62360    0.02853
  0   318     -5.60713    0.02468

  1   315     -5.93566    0.34200
  1   316     -5.91950    0.32871
  1   317     -5.84462    0.25478
  1   318     -5.82488    0.23307



Forces in eV/Ang:
  0 O    -0.00000    0.00517    0.81831
  1 Mo    0.00000   -0.00528   -3.11463
  2 Mo    0.00000   -0.00036    2.35285
  3 O     2.47922    0.00080   -0.42151
  4 O    -2.47922    0.00080   -0.42151
  5 O    -0.00000    0.00028    2.30715
  6 O    -0.00000    0.01155   -3.06543
  7 Mo    0.00000   -0.19049    0.15112
  8 Mo   -0.00000    0.00702   -0.52623
  9 O     2.62426    0.00906   -0.21806
 10 O    -2.62426    0.00906   -0.21806
 11 O     0.00000    0.00026    2.31944
 12 O     0.00000   -0.01580   -0.29355
 13 Mo   -0.00000    0.06579    0.31653
 14 Mo    0.00000   -0.02625    0.02423
 15 O     0.05323   -0.00100   -0.00605
 16 O    -0.05323   -0.00100   -0.00605
 17 O    -0.00000    0.19938   -3.82138
 18 O     0.00000   -0.10909    0.10867
 19 Mo    0.00000   -0.10979    0.59412
 20 Mo    0.00000   -0.37298    5.96726
 21 O     0.35273   -0.77988   -0.62259
 22 O    -0.35273   -0.77988   -0.62259
 23 O     0.00000   -0.24239   -0.62537
 24 O     0.00000   -0.00410    0.81756
 25 Mo    0.00000   -0.00515   -3.12691
 26 Mo    0.00000   -0.00176    2.34197
 27 O     2.47913   -0.00148   -0.42071
 28 O    -2.47913   -0.00148   -0.42071
 29 O    -0.00000    0.01338    2.29979
 30 O     0.00000   -0.01521   -3.03167
 31 Mo   -0.00000    0.20599    0.14202
 32 Mo    0.00000   -0.03455   -0.39169
 33 O     2.62520   -0.01336   -0.22909
 34 O    -2.62520   -0.01336   -0.22909
 35 O    -0.00000    0.06479    2.31965
 36 O    -0.00000    0.01943   -0.25856
 37 Mo   -0.00000    0.05091    0.60138
 38 Mo   -0.00000    0.05612    0.25895
 39 O     0.10439   -0.00282   -0.06004
 40 O    -0.10439   -0.00282   -0.06004
 41 O     0.00000   -0.78676   -3.51713
 42 O    -0.00000    0.13381   -0.31506
 43 Mo   -0.00000    0.16592   -0.01549
 44 Mo   -0.00000    1.02284    7.13696
 45 O     2.66584   -0.33443   -2.20257
 46 O    -2.66584   -0.33443   -2.20257
 47 O    -0.00000    0.51477   -0.39080
 48 O    -0.00000    0.00360    0.82084
 49 Mo    0.00000    0.00012   -3.10836
 50 Mo    0.00000   -0.00157    2.33258
 51 O     2.46959    0.00306   -0.42262
 52 O    -2.46959    0.00306   -0.42262
 53 O     0.00000   -0.00432    2.30632
 54 O    -0.00000    0.00885   -3.02517
 55 Mo   -0.00000    0.00578    0.38378
 56 Mo   -0.00000    0.03515   -0.49087
 57 O     2.60790    0.00521   -0.24735
 58 O    -2.60790    0.00521   -0.24735
 59 O     0.00000   -0.06492    2.35768
 60 O     0.00000   -0.04756   -0.14660
 61 Mo   -0.00000    0.00622    0.25564
 62 Mo    0.00000   -0.04287   -0.04548
 63 O     0.09253   -0.00755   -0.03851
 64 O    -0.09253   -0.00755   -0.03851
 65 O     0.00000   -0.06750    0.10701
 66 O    -0.00000    0.00637   -0.07134
 67 Mo    0.00000   -0.33265    0.81547
 68 Mo   -0.00000    0.16059    0.52458
 69 O     0.38795    0.96841   -0.68998
 70 O    -0.38795    0.96841   -0.68998
 71 O     0.00000   -0.12528   -0.36245
 72 N    -0.00000    1.68353    0.27739
 73 N     0.00000   -1.56780    0.03691

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.474620   24.262744    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.601260   24.180551    ( 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  09:06:30  -5.70   +inf  -623.038937    2      1      
iter:   2  09:09:18  -5.13  -3.81  -623.037160    3      1      
iter:   3  09:12:05  -5.35  -3.09  -623.035832    3      1      
iter:   4  09:14:53  -5.56  -3.89  -623.037138    2      1      
iter:   5  09:17:40  -6.23  -4.83  -623.037117    2      1      
iter:   6  09:20:28  -6.80  -5.01  -623.037035    2      1      
iter:   7  09:23:16  -7.07  -5.20  -623.037081    2      1      
iter:   8  09:26:03  -7.58  -5.09  -623.036990    2      1      

Converged after 8 iterations.

Dipole moment: (-59.248960, -43.048933, -0.999731) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.815133
Potential:     -416.741187
External:        +0.000000
XC:            -430.870918
Entropy (-ST):   -1.355604
Local:          +12.437784
--------------------------
Free energy:   -623.714792
Extrapolated:  -623.036990

Fermi level: -5.81480

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.69353    0.05094
  0   316     -5.64784    0.03522
  0   317     -5.62351    0.02859
  0   318     -5.60682    0.02468

  1   315     -5.93535    0.34200
  1   316     -5.91920    0.32872
  1   317     -5.84433    0.25480
  1   318     -5.82455    0.23305



Forces in eV/Ang:
  0 O    -0.00000    0.00518    0.81826
  1 Mo    0.00000   -0.00525   -3.11450
  2 Mo    0.00000   -0.00036    2.35303
  3 O     2.47934    0.00081   -0.42156
  4 O    -2.47934    0.00081   -0.42156
  5 O    -0.00000    0.00027    2.30669
  6 O    -0.00000    0.01157   -3.06597
  7 Mo    0.00000   -0.19048    0.15072
  8 Mo   -0.00000    0.00702   -0.52624
  9 O     2.62433    0.00906   -0.21831
 10 O    -2.62433    0.00906   -0.21831
 11 O     0.00000    0.00025    2.31939
 12 O     0.00000   -0.01601   -0.29395
 13 Mo   -0.00000    0.06598    0.31721
 14 Mo    0.00000   -0.02624    0.02447
 15 O     0.05325   -0.00103   -0.00620
 16 O    -0.05325   -0.00103   -0.00620
 17 O    -0.00000    0.20017   -3.82710
 18 O     0.00000   -0.10911    0.10847
 19 Mo    0.00000   -0.11018    0.59418
 20 Mo    0.00000   -0.37694    5.96180
 21 O     0.35393   -0.78186   -0.62487
 22 O    -0.35393   -0.78186   -0.62487
 23 O     0.00000   -0.24279   -0.62535
 24 O     0.00000   -0.00411    0.81751
 25 Mo    0.00000   -0.00516   -3.12678
 26 Mo    0.00000   -0.00176    2.34217
 27 O     2.47925   -0.00149   -0.42075
 28 O    -2.47925   -0.00149   -0.42075
 29 O    -0.00000    0.01340    2.29932
 30 O     0.00000   -0.01524   -3.03221
 31 Mo   -0.00000    0.20598    0.14159
 32 Mo    0.00000   -0.03457   -0.39172
 33 O     2.62528   -0.01335   -0.22934
 34 O    -2.62528   -0.01335   -0.22934
 35 O    -0.00000    0.06474    2.31955
 36 O    -0.00000    0.01984   -0.25905
 37 Mo   -0.00000    0.05083    0.60209
 38 Mo   -0.00000    0.05596    0.25924
 39 O     0.10438   -0.00276   -0.06018
 40 O    -0.10438   -0.00276   -0.06018
 41 O     0.00000   -0.78706   -3.51938
 42 O    -0.00000    0.13369   -0.31505
 43 Mo   -0.00000    0.16684   -0.01608
 44 Mo   -0.00000    1.02389    7.13544
 45 O     2.67062   -0.33344   -2.20699
 46 O    -2.67062   -0.33344   -2.20699
 47 O    -0.00000    0.51492   -0.39056
 48 O    -0.00000    0.00361    0.82081
 49 Mo    0.00000    0.00010   -3.10823
 50 Mo    0.00000   -0.00158    2.33277
 51 O     2.46971    0.00306   -0.42267
 52 O    -2.46971    0.00306   -0.42267
 53 O     0.00000   -0.00433    2.30576
 54 O    -0.00000    0.00885   -3.02571
 55 Mo   -0.00000    0.00580    0.38332
 56 Mo   -0.00000    0.03517   -0.49090
 57 O     2.60797    0.00521   -0.24759
 58 O    -2.60797    0.00521   -0.24759
 59 O     0.00000   -0.06489    2.35759
 60 O     0.00000   -0.04761   -0.14731
 61 Mo   -0.00000    0.00618    0.25586
 62 Mo    0.00000   -0.04274   -0.04536
 63 O     0.09262   -0.00757   -0.03865
 64 O    -0.09262   -0.00757   -0.03865
 65 O     0.00000   -0.06758    0.10738
 66 O    -0.00000    0.00645   -0.07126
 67 Mo    0.00000   -0.33268    0.81550
 68 Mo   -0.00000    0.16145    0.52381
 69 O     0.38811    0.96941   -0.69019
 70 O    -0.38811    0.96941   -0.69019
 71 O     0.00000   -0.12531   -0.36241
 72 N    -0.00000    1.67429    0.29182
 73 N     0.00000   -1.55645    0.03383

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.474942   24.261453    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.601334   24.179718    ( 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  09:46:14  -5.25   +inf  -623.038575    3      1      
iter:   2  09:49:02  -5.22  -3.76  -623.034967    3      1      
iter:   3  09:51:49  -5.30  -3.26  -623.038733    2      1      
iter:   4  09:54:37  -5.70  -3.81  -623.036079    3      1      
iter:   5  09:57:26  -6.24  -3.92  -623.037283    3      1      
iter:   6  10:00:15  -6.71  -4.49  -623.037098    2      1      
iter:   7  10:03:24  -7.06  -4.78  -623.037137    2      1      
iter:   8  10:06:20  -7.41  -4.74  -623.036906    2      1      

Converged after 8 iterations.

Dipole moment: (-59.248961, -43.048806, -0.999204) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.989559
Potential:     -416.878186
External:        +0.000000
XC:            -430.902517
Entropy (-ST):   -1.355712
Local:          +12.432093
--------------------------
Free energy:   -623.714763
Extrapolated:  -623.036906

Fermi level: -5.81422

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.69302    0.05097
  0   316     -5.64711    0.03517
  0   317     -5.62331    0.02868
  0   318     -5.60626    0.02469

  1   315     -5.93477    0.34200
  1   316     -5.91862    0.32871
  1   317     -5.84381    0.25486
  1   318     -5.82394    0.23301



Forces in eV/Ang:
  0 O    -0.00000    0.00518    0.81804
  1 Mo    0.00000   -0.00523   -3.11415
  2 Mo    0.00000   -0.00035    2.35330
  3 O     2.47966    0.00080   -0.42135
  4 O    -2.47966    0.00080   -0.42135
  5 O     0.00000    0.00024    2.30691
  6 O    -0.00000    0.01156   -3.06555
  7 Mo    0.00000   -0.19048    0.15108
  8 Mo   -0.00000    0.00705   -0.52572
  9 O     2.62424    0.00905   -0.21792
 10 O    -2.62424    0.00905   -0.21792
 11 O     0.00000    0.00024    2.31968
 12 O     0.00000   -0.01614   -0.29421
 13 Mo   -0.00000    0.06657    0.31889
 14 Mo    0.00000   -0.02628    0.02468
 15 O     0.05323   -0.00103   -0.00609
 16 O    -0.05323   -0.00103   -0.00609
 17 O    -0.00000    0.20222   -3.83620
 18 O     0.00000   -0.10922    0.10862
 19 Mo    0.00000   -0.11024    0.59493
 20 Mo    0.00000   -0.38450    5.94475
 21 O     0.35585   -0.78424   -0.62579
 22 O    -0.35585   -0.78424   -0.62579
 23 O     0.00000   -0.24338   -0.62536
 24 O     0.00000   -0.00410    0.81729
 25 Mo    0.00000   -0.00515   -3.12644
 26 Mo    0.00000   -0.00176    2.34244
 27 O     2.47957   -0.00148   -0.42054
 28 O    -2.47957   -0.00148   -0.42054
 29 O    -0.00000    0.01343    2.29957
 30 O     0.00000   -0.01524   -3.03178
 31 Mo   -0.00000    0.20599    0.14194
 32 Mo    0.00000   -0.03460   -0.39117
 33 O     2.62522   -0.01334   -0.22896
 34 O    -2.62522   -0.01334   -0.22896
 35 O    -0.00000    0.06475    2.31974
 36 O    -0.00000    0.02010   -0.25939
 37 Mo   -0.00000    0.05032    0.60424
 38 Mo   -0.00000    0.05600    0.25977
 39 O     0.10430   -0.00276   -0.06013
 40 O    -0.10430   -0.00276   -0.06013
 41 O     0.00000   -0.78714   -3.52615
 42 O    -0.00000    0.13377   -0.31493
 43 Mo   -0.00000    0.16798   -0.01624
 44 Mo   -0.00000    1.02625    7.13380
 45 O     2.67567   -0.33273   -2.20938
 46 O    -2.67567   -0.33273   -2.20938
 47 O    -0.00000    0.51488   -0.39044
 48 O    -0.00000    0.00361    0.82060
 49 Mo    0.00000    0.00007   -3.10787
 50 Mo    0.00000   -0.00159    2.33303
 51 O     2.47003    0.00306   -0.42245
 52 O    -2.47003    0.00306   -0.42245
 53 O     0.00000   -0.00433    2.30599
 54 O    -0.00000    0.00884   -3.02529
 55 Mo   -0.00000    0.00583    0.38368
 56 Mo   -0.00000    0.03515   -0.49037
 57 O     2.60787    0.00521   -0.24721
 58 O    -2.60787    0.00521   -0.24721
 59 O     0.00000   -0.06490    2.35784
 60 O     0.00000   -0.04748   -0.14778
 61 Mo   -0.00000    0.00572    0.25710
 62 Mo    0.00000   -0.04279   -0.04502
 63 O     0.09256   -0.00752   -0.03852
 64 O    -0.09256   -0.00752   -0.03852
 65 O     0.00000   -0.06797    0.10796
 66 O    -0.00000    0.00646   -0.07119
 67 Mo    0.00000   -0.33287    0.81534
 68 Mo   -0.00000    0.16194    0.52329
 69 O     0.38905    0.97113   -0.69076
 70 O    -0.38905    0.97113   -0.69076
 71 O     0.00000   -0.12519   -0.36227
 72 N    -0.00000    1.67427    0.32793
 73 N     0.00000   -1.54699    0.04835

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.474584   24.261950    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.601358   24.179947    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:14:26  -5.26   +inf  -623.052758    3      1      
iter:   2  10:17:35  -3.78  -3.13  -623.247292    3      1      
iter:   3  10:20:45  -3.92  -2.36  -623.038914    3      1      
iter:   4  10:23:54  -4.76  -3.76  -623.037278    3      1      
iter:   5  10:27:03  -5.31  -4.14  -623.036767    2      1      
iter:   6  10:30:12  -5.70  -4.66  -623.036486    2      1      
iter:   7  10:33:20  -6.01  -5.02  -623.036399    2      1      
iter:   8  10:36:29  -6.28  -4.91  -623.036537    2      1      
iter:   9  10:39:38  -6.62  -5.27  -623.036451    2      1      
iter:  10  10:42:48  -6.84  -5.22  -623.036517    2      1      
iter:  11  10:45:43  -7.14  -5.45  -623.036491    2      1      
iter:  12  10:48:38  -7.43  -5.55  -623.036465    2      1      

Converged after 12 iterations.

Dipole moment: (-59.248988, -43.048993, -0.999422) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.936308
Potential:     -416.846302
External:        +0.000000
XC:            -430.892875
Entropy (-ST):   -1.355675
Local:          +12.444242
--------------------------
Free energy:   -623.714302
Extrapolated:  -623.036465

Fermi level: -5.81452

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.69324    0.05094
  0   316     -5.64742    0.03518
  0   317     -5.62355    0.02867
  0   318     -5.60652    0.02468

  1   315     -5.93506    0.34199
  1   316     -5.91887    0.32868
  1   317     -5.84403    0.25478
  1   318     -5.82424    0.23301



Forces in eV/Ang:
  0 O    -0.00000    0.00517    0.81834
  1 Mo    0.00000   -0.00524   -3.11430
  2 Mo    0.00000   -0.00035    2.35298
  3 O     2.47924    0.00080   -0.42148
  4 O    -2.47924    0.00080   -0.42148
  5 O     0.00000    0.00023    2.30694
  6 O    -0.00000    0.01155   -3.06556
  7 Mo    0.00000   -0.19045    0.15102
  8 Mo   -0.00000    0.00705   -0.52583
  9 O     2.62408    0.00906   -0.21810
 10 O    -2.62408    0.00906   -0.21810
 11 O     0.00000    0.00025    2.31927
 12 O     0.00000   -0.01587   -0.29432
 13 Mo   -0.00000    0.06668    0.31795
 14 Mo    0.00000   -0.02627    0.02399
 15 O     0.05324   -0.00100   -0.00636
 16 O    -0.05324   -0.00100   -0.00636
 17 O    -0.00000    0.20036   -3.83347
 18 O     0.00000   -0.10925    0.10853
 19 Mo    0.00000   -0.11036    0.59467
 20 Mo    0.00000   -0.38029    5.94530
 21 O     0.35575   -0.78316   -0.62464
 22 O    -0.35575   -0.78316   -0.62464
 23 O     0.00000   -0.24303   -0.62532
 24 O     0.00000   -0.00410    0.81760
 25 Mo    0.00000   -0.00515   -3.12659
 26 Mo    0.00000   -0.00176    2.34210
 27 O     2.47915   -0.00148   -0.42067
 28 O    -2.47915   -0.00148   -0.42067
 29 O    -0.00000    0.01343    2.29958
 30 O     0.00000   -0.01522   -3.03178
 31 Mo   -0.00000    0.20597    0.14193
 32 Mo    0.00000   -0.03459   -0.39123
 33 O     2.62508   -0.01336   -0.22912
 34 O    -2.62508   -0.01336   -0.22912
 35 O    -0.00000    0.06476    2.31940
 36 O    -0.00000    0.01962   -0.25940
 37 Mo   -0.00000    0.05041    0.60387
 38 Mo   -0.00000    0.05610    0.25905
 39 O     0.10431   -0.00282   -0.06046
 40 O    -0.10431   -0.00282   -0.06046
 41 O     0.00000   -0.78670   -3.52496
 42 O    -0.00000    0.13383   -0.31522
 43 Mo   -0.00000    0.16752   -0.01590
 44 Mo   -0.00000    1.02653    7.13388
 45 O     2.67292   -0.33356   -2.20609
 46 O    -2.67292   -0.33356   -2.20609
 47 O    -0.00000    0.51463   -0.39051
 48 O    -0.00000    0.00360    0.82092
 49 Mo    0.00000    0.00008   -3.10802
 50 Mo    0.00000   -0.00158    2.33270
 51 O     2.46961    0.00306   -0.42258
 52 O    -2.46961    0.00306   -0.42258
 53 O     0.00000   -0.00432    2.30606
 54 O    -0.00000    0.00882   -3.02529
 55 Mo   -0.00000    0.00580    0.38369
 56 Mo   -0.00000    0.03517   -0.49035
 57 O     2.60772    0.00522   -0.24737
 58 O    -2.60772    0.00522   -0.24737
 59 O     0.00000   -0.06491    2.35746
 60 O     0.00000   -0.04752   -0.14769
 61 Mo   -0.00000    0.00550    0.25646
 62 Mo    0.00000   -0.04290   -0.04551
 63 O     0.09256   -0.00749   -0.03879
 64 O    -0.09256   -0.00749   -0.03879
 65 O     0.00000   -0.06800    0.10762
 66 O    -0.00000    0.00642   -0.07164
 67 Mo    0.00000   -0.33273    0.81543
 68 Mo   -0.00000    0.16187    0.52428
 69 O     0.38919    0.97053   -0.69065
 70 O    -0.38919    0.97053   -0.69065
 71 O     0.00000   -0.12512   -0.36226
 72 N    -0.00000    1.67251    0.32319
 73 N     0.00000   -1.55156    0.05670

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.452494   24.291850    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.602507   24.194534    ( 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  10:55:32  -2.39   +inf  -623.992464    3      1      
iter:   2  10:58:40  -1.86  -2.14  -644.005241    35     1      
iter:   3  11:01:49  -2.08  -1.37  -623.628791    33     1      
iter:   4  11:04:57  -2.79  -2.24  -623.099944    4      1      
iter:   5  11:08:06  -3.17  -2.60  -623.194788    3      1      
iter:   6  11:11:16  -3.61  -2.49  -623.008798    3      1      
iter:   7  11:14:25  -3.99  -3.13  -623.003994    2      1      
iter:   8  11:17:35  -3.74  -3.21  -622.997823    3      1      
iter:   9  11:20:44  -4.14  -3.09  -622.999500    3      1      
iter:  10  11:23:53  -4.40  -3.54  -622.995821    2      1      
iter:  11  11:27:02  -4.48  -3.21  -622.995151    3      1      
iter:  12  11:30:10  -4.69  -3.30  -622.994881    3      1      
iter:  13  11:33:20  -4.92  -3.53  -622.998828    2      1      
iter:  14  11:36:30  -5.09  -3.70  -622.996130    2      1      
iter:  15  11:39:39  -5.29  -4.10  -622.997645    2      1      
iter:  16  11:42:48  -5.74  -3.95  -622.996952    2      1      
iter:  17  11:45:57  -6.10  -4.22  -622.996763    2      1      
iter:  18  11:49:06  -6.53  -4.35  -622.996894    2      1      
iter:  19  11:52:16  -6.44  -4.35  -622.996382    2      1      
iter:  20  11:55:25  -6.74  -4.48  -622.996407    2      1      
iter:  21  11:58:35  -6.87  -4.52  -622.996598    2      1      
iter:  22  12:01:45  -7.18  -4.89  -622.996448    1      1      
iter:  23  12:04:55  -7.34  -4.74  -622.996663    2      1      
iter:  24  12:07:50  -7.90  -5.04  -622.996694    2      1      

Converged after 24 iterations.

Dipole moment: (-59.249069, -43.049822, -1.017153) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +209.776578
Potential:     -414.323261
External:        +0.000000
XC:            -430.237523
Entropy (-ST):   -1.357057
Local:          +12.466041
--------------------------
Free energy:   -623.675222
Extrapolated:  -622.996694

Fermi level: -5.83237

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.71080    0.05082
  0   316     -5.66617    0.03545
  0   317     -5.63553    0.02724
  0   318     -5.62438    0.02468

  1   315     -5.95181    0.34112
  1   316     -5.93659    0.32857
  1   317     -5.86180    0.25469
  1   318     -5.84209    0.23301



Forces in eV/Ang:
  0 O    -0.00000    0.00501    0.81835
  1 Mo    0.00000   -0.00442   -3.11663
  2 Mo    0.00000   -0.00052    2.34818
  3 O     2.47896    0.00098   -0.42286
  4 O    -2.47896    0.00098   -0.42286
  5 O    -0.00000    0.00039    2.30787
  6 O    -0.00000    0.01144   -3.06584
  7 Mo    0.00000   -0.19055    0.15174
  8 Mo   -0.00000    0.00584   -0.53086
  9 O     2.62439    0.00927   -0.21732
 10 O    -2.62439    0.00927   -0.21732
 11 O     0.00000    0.00069    2.31779
 12 O     0.00000   -0.01273   -0.28401
 13 Mo   -0.00000    0.06186    0.29701
 14 Mo    0.00000   -0.02486    0.02437
 15 O     0.05303   -0.00219   -0.00465
 16 O    -0.05303   -0.00219   -0.00465
 17 O    -0.00000    0.11692   -3.66895
 18 O     0.00000   -0.10798    0.10797
 19 Mo    0.00000   -0.11281    0.57711
 20 Mo    0.00000   -0.15739    6.39283
 21 O     0.33988   -0.75303   -0.61750
 22 O    -0.33988   -0.75303   -0.61750
 23 O     0.00000   -0.22820   -0.62357
 24 O     0.00000   -0.00395    0.81784
 25 Mo    0.00000   -0.00555   -3.12826
 26 Mo    0.00000   -0.00165    2.33718
 27 O     2.47892   -0.00153   -0.42210
 28 O    -2.47892   -0.00153   -0.42210
 29 O    -0.00000    0.01349    2.29929
 30 O     0.00000   -0.01514   -3.03183
 31 Mo   -0.00000    0.20610    0.14326
 32 Mo    0.00000   -0.03434   -0.39599
 33 O     2.62551   -0.01358   -0.22833
 34 O    -2.62551   -0.01358   -0.22833
 35 O    -0.00000    0.06469    2.32005
 36 O    -0.00000    0.01075   -0.24733
 37 Mo   -0.00000    0.07240    0.57032
 38 Mo   -0.00000    0.05352    0.25385
 39 O     0.10370   -0.00214   -0.05691
 40 O    -0.10370   -0.00214   -0.05691
 41 O     0.00000   -0.78023   -3.44094
 42 O    -0.00000    0.13195   -0.31161
 43 Mo   -0.00000    0.14235    0.00042
 44 Mo   -0.00000    0.95000    7.23147
 45 O     2.58032   -0.35758   -2.15352
 46 O    -2.58032   -0.35758   -2.15352
 47 O    -0.00000    0.51759   -0.39350
 48 O    -0.00000    0.00359    0.82137
 49 Mo    0.00000   -0.00025   -3.11011
 50 Mo    0.00000   -0.00151    2.32803
 51 O     2.46927    0.00292   -0.42395
 52 O    -2.46927    0.00292   -0.42395
 53 O     0.00000   -0.00477    2.30648
 54 O    -0.00000    0.00921   -3.02547
 55 Mo   -0.00000    0.00511    0.38447
 56 Mo   -0.00000    0.03655   -0.49217
 57 O     2.60747    0.00486   -0.24663
 58 O    -2.60747    0.00486   -0.24663
 59 O     0.00000   -0.06478    2.35675
 60 O     0.00000   -0.05062   -0.14037
 61 Mo   -0.00000    0.01417    0.24021
 62 Mo    0.00000   -0.04071   -0.04232
 63 O     0.09289   -0.00856   -0.03721
 64 O    -0.09289   -0.00856   -0.03721
 65 O     0.00000   -0.06268    0.10109
 66 O    -0.00000    0.00427   -0.07576
 67 Mo    0.00000   -0.32931    0.82563
 68 Mo   -0.00000    0.16964    0.53687
 69 O     0.37663    0.94992   -0.68649
 70 O    -0.37663    0.94992   -0.68649
 71 O     0.00000   -0.13051   -0.36610
 72 N    -0.00000    1.67081   -0.25585
 73 N     0.00000   -1.55816   -0.27891

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.473562   24.262898    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.601330   24.180258    ( 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  12:14:44  -2.52   +inf  -624.002093    4      1      
iter:   2  12:17:51  -1.60  -2.05  -649.423895    3      1      
iter:   3  12:20:58  -1.82  -1.43  -624.922560    3      1      
iter:   4  12:24:05  -2.61  -1.91  -623.911377    3      1      
iter:   5  12:27:11  -2.94  -2.14  -623.203479    4      1      
iter:   6  12:30:17  -3.35  -2.56  -623.093275    3      1      
iter:   7  12:33:24  -3.32  -2.83  -623.049749    3      1      
iter:   8  12:36:33  -3.60  -3.16  -623.044625    3      1      
iter:   9  12:39:39  -3.66  -3.29  -623.039319    3      1      
iter:  10  12:42:47  -4.25  -2.98  -623.045651    3      1      
iter:  11  12:45:53  -4.44  -3.26  -623.041292    3      1      
iter:  12  12:49:00  -4.58  -3.40  -623.035778    3      1      
iter:  13  12:52:07  -4.88  -3.82  -623.037298    2      1      
iter:  14  12:55:13  -5.12  -3.72  -623.033838    2      1      
iter:  15  12:58:20  -5.39  -3.78  -623.034345    2      1      
iter:  16  13:01:26  -5.62  -3.97  -623.034566    2      1      
iter:  17  13:04:32  -6.07  -4.10  -623.035042    2      1      
iter:  18  13:07:37  -6.23  -4.27  -623.034941    2      1      
iter:  19  13:10:43  -6.55  -4.50  -623.035022    2      1      
iter:  20  13:13:49  -6.63  -4.59  -623.035084    2      1      
iter:  21  13:16:55  -6.54  -4.66  -623.035329    2      1      
iter:  22  13:20:02  -6.75  -4.51  -623.034922    2      1      
iter:  23  13:23:06  -7.16  -4.70  -623.034853    2      1      
iter:  24  13:26:02  -7.69  -4.68  -623.035064    2      1      

Converged after 24 iterations.

Dipole moment: (-59.249050, -43.048910, -1.000044) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.861541
Potential:     -416.784816
External:        +0.000000
XC:            -430.876470
Entropy (-ST):   -1.355761
Local:          +12.442563
--------------------------
Free energy:   -623.712944
Extrapolated:  -623.035064

Fermi level: -5.81518

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.69379    0.05089
  0   316     -5.64809    0.03518
  0   317     -5.62414    0.02865
  0   318     -5.60719    0.02468

  1   315     -5.93572    0.34199
  1   316     -5.91953    0.32868
  1   317     -5.84459    0.25467
  1   318     -5.82492    0.23303



Forces in eV/Ang:
  0 O    -0.00000    0.00516    0.81924
  1 Mo    0.00000   -0.00517   -3.11464
  2 Mo    0.00000   -0.00036    2.35310
  3 O     2.47901    0.00082   -0.42193
  4 O    -2.47901    0.00082   -0.42193
  5 O     0.00000    0.00023    2.30567
  6 O    -0.00000    0.01156   -3.06651
  7 Mo    0.00000   -0.19042    0.15075
  8 Mo   -0.00000    0.00698   -0.52595
  9 O     2.62424    0.00908   -0.21836
 10 O    -2.62424    0.00908   -0.21836
 11 O     0.00000    0.00029    2.31925
 12 O     0.00000   -0.01549   -0.29439
 13 Mo   -0.00000    0.06722    0.31759
 14 Mo    0.00000   -0.02635    0.02426
 15 O     0.05335   -0.00108   -0.00642
 16 O    -0.05335   -0.00108   -0.00642
 17 O    -0.00000    0.19691   -3.83289
 18 O     0.00000   -0.10956    0.10771
 19 Mo    0.00000   -0.11081    0.59485
 20 Mo    0.00000   -0.37016    5.95577
 21 O     0.35672   -0.78324   -0.62257
 22 O    -0.35672   -0.78324   -0.62257
 23 O     0.00000   -0.24254   -0.62505
 24 O     0.00000   -0.00408    0.81850
 25 Mo    0.00000   -0.00519   -3.12690
 26 Mo    0.00000   -0.00176    2.34223
 27 O     2.47892   -0.00149   -0.42114
 28 O    -2.47892   -0.00149   -0.42114
 29 O    -0.00000    0.01344    2.29825
 30 O     0.00000   -0.01520   -3.03279
 31 Mo   -0.00000    0.20595    0.14169
 32 Mo    0.00000   -0.03454   -0.39135
 33 O     2.62530   -0.01339   -0.22944
 34 O    -2.62530   -0.01339   -0.22944
 35 O    -0.00000    0.06467    2.31936
 36 O    -0.00000    0.01903   -0.25929
 37 Mo   -0.00000    0.05090    0.60395
 38 Mo   -0.00000    0.05614    0.25845
 39 O     0.10438   -0.00280   -0.06068
 40 O    -0.10438   -0.00280   -0.06068
 41 O     0.00000   -0.78617   -3.52614
 42 O    -0.00000    0.13412   -0.31401
 43 Mo   -0.00000    0.16627   -0.01458
 44 Mo   -0.00000    1.02088    7.13537
 45 O     2.66972   -0.33488   -2.19830
 46 O    -2.66972   -0.33488   -2.19830
 47 O    -0.00000    0.51571   -0.39166
 48 O    -0.00000    0.00360    0.82182
 49 Mo    0.00000    0.00005   -3.10836
 50 Mo    0.00000   -0.00157    2.33282
 51 O     2.46937    0.00306   -0.42304
 52 O    -2.46937    0.00306   -0.42304
 53 O     0.00000   -0.00433    2.30469
 54 O    -0.00000    0.00883   -3.02630
 55 Mo   -0.00000    0.00578    0.38332
 56 Mo   -0.00000    0.03519   -0.49051
 57 O     2.60786    0.00521   -0.24768
 58 O    -2.60786    0.00521   -0.24768
 59 O     0.00000   -0.06484    2.35725
 60 O     0.00000   -0.04771   -0.14772
 61 Mo   -0.00000    0.00528    0.25575
 62 Mo    0.00000   -0.04284   -0.04562
 63 O     0.09316   -0.00742   -0.03901
 64 O    -0.09316   -0.00742   -0.03901
 65 O     0.00000   -0.06765    0.10806
 66 O    -0.00000    0.00655   -0.07043
 67 Mo    0.00000   -0.33229    0.81640
 68 Mo   -0.00000    0.16351    0.52563
 69 O     0.39071    0.97130   -0.68988
 70 O    -0.39071    0.97130   -0.68988
 71 O     0.00000   -0.12617   -0.36376
 72 N    -0.00000    1.66516    0.29325
 73 N     0.00000   -1.54434    0.04321

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.473262   24.262607    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.601726   24.180011    ( 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  13:32:56  -5.67   +inf  -623.032592    3      1      
iter:   2  13:36:03  -4.93  -3.64  -623.053492    3      1      
iter:   3  13:39:09  -5.01  -3.08  -623.032753    2      1      
iter:   4  13:42:17  -5.55  -3.65  -623.033987    3      1      
iter:   5  13:45:25  -6.02  -4.59  -623.034032    2      1      
iter:   6  13:48:34  -6.38  -4.61  -623.033765    2      1      
iter:   7  13:51:41  -6.89  -5.14  -623.033885    2      1      
iter:   8  13:54:47  -7.20  -5.02  -623.033798    2      1      
iter:   9  13:57:54  -7.59  -5.33  -623.033832    2      1      

Converged after 9 iterations.

Dipole moment: (-59.248992, -43.048590, -1.000066) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.881817
Potential:     -416.798766
External:        +0.000000
XC:            -430.879988
Entropy (-ST):   -1.355799
Local:          +12.441004
--------------------------
Free energy:   -623.711731
Extrapolated:  -623.033832

Fermi level: -5.81540

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.69395    0.05087
  0   316     -5.64813    0.03513
  0   317     -5.62457    0.02871
  0   318     -5.60734    0.02467

  1   315     -5.93589    0.34195
  1   316     -5.91969    0.32862
  1   317     -5.84477    0.25462
  1   318     -5.82509    0.23298



Forces in eV/Ang:
  0 O    -0.00000    0.00517    0.81811
  1 Mo    0.00000   -0.00513   -3.11442
  2 Mo    0.00000   -0.00036    2.35256
  3 O     2.47910    0.00081   -0.42142
  4 O    -2.47910    0.00081   -0.42142
  5 O     0.00000    0.00023    2.30737
  6 O    -0.00000    0.01154   -3.06501
  7 Mo    0.00000   -0.19044    0.15138
  8 Mo   -0.00000    0.00700   -0.52586
  9 O     2.62415    0.00908   -0.21788
 10 O    -2.62415    0.00908   -0.21788
 11 O     0.00000    0.00026    2.31966
 12 O     0.00000   -0.01592   -0.29420
 13 Mo   -0.00000    0.06708    0.31798
 14 Mo    0.00000   -0.02622    0.02417
 15 O     0.05326   -0.00099   -0.00635
 16 O    -0.05326   -0.00099   -0.00635
 17 O    -0.00000    0.19593   -3.83233
 18 O     0.00000   -0.10920    0.10855
 19 Mo    0.00000   -0.11093    0.59394
 20 Mo    0.00000   -0.37111    5.96470
 21 O     0.35696   -0.78351   -0.62657
 22 O    -0.35696   -0.78351   -0.62657
 23 O     0.00000   -0.24265   -0.62541
 24 O     0.00000   -0.00409    0.81739
 25 Mo    0.00000   -0.00517   -3.12666
 26 Mo    0.00000   -0.00176    2.34169
 27 O     2.47901   -0.00149   -0.42061
 28 O    -2.47901   -0.00149   -0.42061
 29 O    -0.00000    0.01344    2.29992
 30 O     0.00000   -0.01521   -3.03126
 31 Mo   -0.00000    0.20599    0.14229
 32 Mo    0.00000   -0.03461   -0.39125
 33 O     2.62520   -0.01338   -0.22890
 34 O    -2.62520   -0.01338   -0.22890
 35 O    -0.00000    0.06476    2.31980
 36 O    -0.00000    0.01941   -0.25926
 37 Mo   -0.00000    0.05153    0.60409
 38 Mo   -0.00000    0.05589    0.25894
 39 O     0.10426   -0.00281   -0.06037
 40 O    -0.10426   -0.00281   -0.06037
 41 O     0.00000   -0.78579   -3.52808
 42 O    -0.00000    0.13360   -0.31520
 43 Mo   -0.00000    0.16725   -0.01547
 44 Mo   -0.00000    1.02316    7.13826
 45 O     2.67234   -0.33460   -2.20591
 46 O    -2.67234   -0.33460   -2.20591
 47 O    -0.00000    0.51476   -0.39029
 48 O    -0.00000    0.00361    0.82074
 49 Mo    0.00000    0.00000   -3.10812
 50 Mo    0.00000   -0.00157    2.33230
 51 O     2.46947    0.00305   -0.42252
 52 O    -2.46947    0.00305   -0.42252
 53 O     0.00000   -0.00435    2.30637
 54 O    -0.00000    0.00883   -3.02480
 55 Mo   -0.00000    0.00577    0.38398
 56 Mo   -0.00000    0.03524   -0.49022
 57 O     2.60773    0.00520   -0.24718
 58 O    -2.60773    0.00520   -0.24718
 59 O     0.00000   -0.06490    2.35780
 60 O     0.00000   -0.04766   -0.14815
 61 Mo   -0.00000    0.00531    0.25644
 62 Mo    0.00000   -0.04275   -0.04537
 63 O     0.09262   -0.00757   -0.03864
 64 O    -0.09262   -0.00757   -0.03864
 65 O     0.00000   -0.06801    0.10782
 66 O    -0.00000    0.00635   -0.07216
 67 Mo    0.00000   -0.33276    0.81584
 68 Mo   -0.00000    0.16350    0.52504
 69 O     0.38929    0.97132   -0.69173
 70 O    -0.38929    0.97132   -0.69173
 71 O     0.00000   -0.12525   -0.36228
 72 N    -0.00000    1.65494    0.29504
 73 N     0.00000   -1.53071    0.04315

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.472258   24.261978    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.602518   24.179502    ( 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  14:21:24  -5.18   +inf  -623.028960    3      1      
iter:   2  14:24:32  -3.92  -3.21  -623.237132    3      1      
iter:   3  14:27:39  -4.14  -2.47  -623.030693    3      1      
iter:   4  14:30:46  -4.93  -4.35  -623.030633    2      1      
iter:   5  14:33:53  -5.39  -4.45  -623.030786    2      1      
iter:   6  14:37:00  -5.63  -4.50  -623.030418    2      1      
iter:   7  14:40:08  -5.97  -4.83  -623.030523    2      1      
iter:   8  14:43:16  -6.35  -4.93  -623.030612    2      1      
iter:   9  14:46:22  -6.53  -4.79  -623.030318    2      1      
iter:  10  14:49:30  -6.95  -4.76  -623.030436    2      1      
iter:  11  14:52:37  -7.25  -5.09  -623.030509    2      1      
iter:  12  14:55:44  -7.48  -5.23  -623.030434    2      1      

Converged after 12 iterations.

Dipole moment: (-59.249035, -43.048306, -1.000715) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +213.002947
Potential:     -416.898748
External:        +0.000000
XC:            -430.896877
Entropy (-ST):   -1.356379
Local:          +12.440433
--------------------------
Free energy:   -623.708624
Extrapolated:  -623.030434

Fermi level: -5.81581

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.69464    0.05098
  0   316     -5.64818    0.03502
  0   317     -5.62542    0.02882
  0   318     -5.60782    0.02468

  1   315     -5.93614    0.34183
  1   316     -5.92019    0.32870
  1   317     -5.84538    0.25485
  1   318     -5.82538    0.23286


