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

User:   hao@node062.cluster
Date:   Thu Dec  2 09:54:06 2021
Arch:   x86_64
Pid:    45654
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: 149.37 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     N                
                                   
          OMo   ON  Mo O           
        O   O                      
         Mo   O    Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.991202   24.807633    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.739000   25.662151    ( 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  09:57:51  +0.95   +inf  -760.235822    2      1      
iter:   2  10:00:29  +0.14  -0.94  -719.635089    34     1      
iter:   3  10:03:07  +0.54  -0.99  -801.526858    38     1      
iter:   4  10:05:43  +0.09  -0.94  -646.798625    37     1      
iter:   5  10:08:20  -0.60  -1.26  -638.071388    36     1      
iter:   6  10:10:59  -0.64  -1.35  -634.179683    35     1      
iter:   7  10:13:36  -1.06  -1.39  -631.305868    36     1      
iter:   8  10:16:14  -1.35  -1.43  -631.137412    3      1      
iter:   9  10:18:51  -1.36  -1.46  -630.043632    4      1      
iter:  10  10:21:28  -1.20  -1.55  -630.032194    36     1      
iter:  11  10:24:05  -1.17  -1.76  -642.568764    37     1      
iter:  12  10:26:43  -1.52  -1.51  -630.611071    4      1      
iter:  13  10:29:21  -1.91  -1.90  -630.249724    35     1      
iter:  14  10:31:58  -2.18  -1.98  -629.818332    4      1      
iter:  15  10:34:32  -1.92  -2.17  -629.701535    3      1      
iter:  16  10:37:10  -2.19  -2.29  -629.605694    3      1      
iter:  17  10:39:48  -2.54  -2.38  -629.583962    3      1      
iter:  18  10:42:26  -3.14  -2.44  -629.647484    3      1      
iter:  19  10:45:04  -3.48  -2.36  -629.577591    3      1      
iter:  20  10:47:41  -3.39  -2.47  -629.548472    3      1      
iter:  21  10:50:21  -3.65  -2.55  -629.549219    3      1      
iter:  22  10:52:57  -3.83  -2.58  -629.560225    3      1      
iter:  23  10:55:34  -3.82  -2.66  -629.561442    3      1      
iter:  24  10:58:14  -3.77  -2.82  -629.588730    3      1      
iter:  25  11:00:52  -3.82  -2.87  -629.573184    3      1      
iter:  26  11:03:30  -4.20  -2.86  -629.565878    3      1      
iter:  27  11:06:09  -4.52  -3.36  -629.566205    3      1      
iter:  28  11:08:47  -4.74  -3.59  -629.564606    2      1      
iter:  29  11:11:26  -5.05  -3.57  -629.565297    2      1      
iter:  30  11:14:05  -5.44  -3.74  -629.565224    2      1      
iter:  31  11:16:45  -5.52  -3.79  -629.565908    3      1      
iter:  32  11:19:23  -5.82  -3.81  -629.565771    3      1      
iter:  33  11:21:59  -6.19  -3.84  -629.565347    3      1      
iter:  34  11:24:39  -6.33  -3.93  -629.565574    2      1      
iter:  35  11:27:19  -6.23  -4.03  -629.565074    2      1      
iter:  36  11:29:58  -6.39  -3.98  -629.565226    2      1      
iter:  37  11:32:37  -6.55  -4.19  -629.565319    2      1      
iter:  38  11:35:14  -6.77  -4.40  -629.565479    2      1      
iter:  39  11:37:53  -6.97  -4.54  -629.565589    2      1      
iter:  40  11:40:32  -7.87  -4.76  -629.565493    2      1      

Converged after 40 iterations.

Dipole moment: (-59.243362, -43.686383, 0.057172) |e|*Ang

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

Kinetic:       +208.156982
Potential:     -415.942458
External:        +0.000000
XC:            -433.564927
Entropy (-ST):   -1.301217
Local:          +12.435519
--------------------------
Free energy:   -630.216101
Extrapolated:  -629.565493

Fermi level: -4.80513

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.72541    0.06903
  0   316     -4.67718    0.04836
  0   317     -4.59948    0.02520
  0   318     -4.55784    0.01728

  1   315     -4.90807    0.32747
  1   316     -4.89969    0.32010
  1   317     -4.85195    0.27332
  1   318     -4.81725    0.23568



Forces in eV/Ang:
  0 O    -0.00000    0.00051    0.77245
  1 Mo    0.00000   -0.00793   -3.09348
  2 Mo   -0.00000    0.00017    2.36957
  3 O     2.47555    0.00097   -0.42797
  4 O    -2.47555    0.00097   -0.42797
  5 O    -0.00000    0.00313    2.37830
  6 O     0.00000   -0.00041   -3.05577
  7 Mo    0.00000   -0.19276    0.14726
  8 Mo   -0.00000    0.00020   -0.73290
  9 O     2.62475    0.02565   -0.21540
 10 O    -2.62475    0.02565   -0.21540
 11 O    -0.00000    0.00637    2.34051
 12 O    -0.00000    0.01605    0.02887
 13 Mo    0.00000   -0.05806   -0.04461
 14 Mo   -0.00000    0.02658   -0.00690
 15 O     0.01040    0.00552    0.02415
 16 O    -0.01040    0.00552    0.02415
 17 O     0.00000   -0.05494    0.27006
 18 O    -0.00000    0.00456    0.01562
 19 Mo   -0.00000    0.02103    0.04516
 20 Mo   -0.00000    0.34613   -0.27964
 21 O    -0.14705    0.10159    0.17004
 22 O     0.14705    0.10159    0.17004
 23 O     0.00000   -0.04341   -0.00516
 24 O     0.00000   -0.00253    0.76947
 25 Mo   -0.00000    0.00305   -3.09351
 26 Mo    0.00000   -0.00344    2.36210
 27 O     2.47451   -0.00084   -0.42817
 28 O    -2.47451   -0.00084   -0.42817
 29 O    -0.00000    0.00962    2.37164
 30 O     0.00000   -0.00743   -3.02133
 31 Mo   -0.00000    0.20795    0.14670
 32 Mo    0.00000   -0.01382   -0.59321
 33 O     2.62420   -0.02039   -0.21553
 34 O    -2.62420   -0.02039   -0.21553
 35 O    -0.00000    0.06602    2.30395
 36 O     0.00000   -0.01764    0.04208
 37 Mo   -0.00000    0.04463   -0.01362
 38 Mo    0.00000   -0.00682    0.00028
 39 O    -0.00325   -0.00716    0.01462
 40 O     0.00325   -0.00716    0.01462
 41 O    -0.00000    0.05673   -0.02257
 42 O     0.00000   -0.00170    0.00464
 43 Mo    0.00000   -0.03297   -0.03797
 44 Mo    0.00000   -0.04780   -0.05617
 45 O     0.05705   -0.00894   -0.12494
 46 O    -0.05705   -0.00894   -0.12494
 47 O     0.00000   -0.01171    0.02487
 48 O    -0.00000    0.00322    0.76951
 49 Mo    0.00000   -0.00192   -3.08549
 50 Mo   -0.00000    0.00303    2.36314
 51 O     2.46373    0.00023   -0.42968
 52 O    -2.46373    0.00023   -0.42968
 53 O     0.00000   -0.00268    2.36992
 54 O    -0.00000    0.00587   -3.02335
 55 Mo   -0.00000    0.00263    0.38594
 56 Mo   -0.00000    0.00912   -0.59363
 57 O     2.60907    0.00262   -0.24370
 58 O    -2.60907    0.00262   -0.24370
 59 O     0.00000   -0.06164    2.31776
 60 O     0.00000   -0.00769    0.01911
 61 Mo    0.00000   -0.02590    0.00772
 62 Mo    0.00000   -0.03372   -0.01055
 63 O     0.00259   -0.01433    0.00080
 64 O    -0.00259   -0.01433    0.00080
 65 O    -0.00000    0.01985   -0.03128
 66 O    -0.00000    0.00796    0.02790
 67 Mo   -0.00000    0.01965   -0.00529
 68 Mo    0.00000   -0.07200    0.10308
 69 O     0.01466    0.01878    0.00452
 70 O    -0.01466    0.01878    0.00452
 71 O     0.00000   -0.03612   -0.01711
 72 N    -0.00000    1.64764    1.97076
 73 N     0.00000   -2.02671   -1.96871

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.010970   24.836078    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.728102   25.627095    ( 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  11:47:03  -1.65   +inf  -636.431923    38     1      
iter:   2  11:49:41  -0.82  -1.72  -733.388969    3      1      
iter:   3  11:52:18  -1.78  -1.13  -640.287245    35     1      
iter:   4  11:54:55  -1.62  -1.57  -630.114223    4      1      
iter:   5  11:57:32  -2.35  -2.36  -629.871048    4      1      
iter:   6  12:00:07  -2.59  -2.49  -629.769597    4      1      
iter:   7  12:02:22  -2.91  -2.61  -629.722529    3      1      
iter:   8  12:04:50  -2.74  -2.60  -629.571668    4      1      
iter:   9  12:07:16  -2.61  -2.76  -629.507392    4      1      
iter:  10  12:09:44  -2.95  -2.88  -629.475002    3      1      
iter:  11  12:12:13  -3.68  -3.19  -629.501445    3      1      
iter:  12  12:14:42  -3.63  -2.83  -629.467441    3      1      
iter:  13  12:17:11  -3.89  -3.29  -629.464063    3      1      
iter:  14  12:19:40  -4.21  -3.14  -629.463676    3      1      
iter:  15  12:22:10  -4.28  -3.41  -629.461704    3      1      
iter:  16  12:24:40  -4.15  -3.52  -629.462236    3      1      
iter:  17  12:27:10  -4.19  -3.45  -629.463561    3      1      
iter:  18  12:29:40  -4.62  -3.07  -629.459409    3      1      
iter:  19  12:32:10  -5.15  -3.91  -629.458511    2      1      
iter:  20  12:34:42  -5.32  -3.89  -629.458512    2      1      
iter:  21  12:37:11  -5.61  -4.05  -629.458466    2      1      
iter:  22  12:39:42  -5.84  -4.02  -629.458552    2      1      
iter:  23  12:42:11  -6.11  -4.14  -629.458943    2      1      
iter:  24  12:44:41  -6.67  -4.44  -629.458804    2      1      
iter:  25  12:47:12  -6.59  -4.42  -629.459123    2      1      
iter:  26  12:49:43  -6.71  -4.43  -629.459047    2      1      
iter:  27  12:52:15  -7.02  -4.57  -629.459030    2      1      
iter:  28  12:54:47  -6.88  -4.61  -629.458894    2      1      
iter:  29  12:57:18  -7.14  -4.82  -629.458814    2      1      
iter:  30  12:59:50  -7.67  -4.74  -629.458965    2      1      

Converged after 30 iterations.

Dipole moment: (-59.242896, -43.736335, 0.138012) |e|*Ang

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

Kinetic:       +219.825274
Potential:     -425.246186
External:        +0.000000
XC:            -435.846156
Entropy (-ST):   -1.298535
Local:          +12.457370
--------------------------
Free energy:   -630.108233
Extrapolated:  -629.458965

Fermi level: -4.72762

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.64848    0.06930
  0   316     -4.59912    0.04816
  0   317     -4.52256    0.02533
  0   318     -4.48051    0.01731

  1   315     -4.83047    0.32739
  1   316     -4.82190    0.31985
  1   317     -4.77598    0.27493
  1   318     -4.73850    0.23430



Forces in eV/Ang:
  0 O    -0.00000    0.00058    0.76738
  1 Mo    0.00000   -0.00762   -3.09114
  2 Mo   -0.00000    0.00009    2.36931
  3 O     2.47689    0.00103   -0.42961
  4 O    -2.47689    0.00103   -0.42961
  5 O    -0.00000    0.00318    2.38091
  6 O     0.00000   -0.00073   -3.05663
  7 Mo    0.00000   -0.19270    0.14537
  8 Mo   -0.00000    0.00042   -0.73703
  9 O     2.62732    0.02609   -0.21527
 10 O    -2.62732    0.02609   -0.21527
 11 O    -0.00000    0.00655    2.34333
 12 O    -0.00000    0.01607    0.03007
 13 Mo    0.00000   -0.06189   -0.05497
 14 Mo   -0.00000    0.02620   -0.01072
 15 O     0.00953    0.00676    0.02573
 16 O    -0.00953    0.00676    0.02573
 17 O     0.00000   -0.07219    0.33058
 18 O    -0.00000    0.00462    0.01582
 19 Mo   -0.00000    0.01033    0.01178
 20 Mo   -0.00000    0.29611   -0.59859
 21 O    -0.15229    0.12414    0.19681
 22 O     0.15229    0.12414    0.19681
 23 O     0.00000   -0.03120    0.04716
 24 O     0.00000   -0.00230    0.76449
 25 Mo   -0.00000    0.00230   -3.09142
 26 Mo    0.00000   -0.00348    2.36215
 27 O     2.47584   -0.00083   -0.42977
 28 O    -2.47584   -0.00083   -0.42977
 29 O    -0.00000    0.00966    2.37333
 30 O     0.00000   -0.00694   -3.02244
 31 Mo   -0.00000    0.20810    0.14472
 32 Mo    0.00000   -0.01374   -0.59584
 33 O     2.62712   -0.02085   -0.21530
 34 O    -2.62712   -0.02085   -0.21530
 35 O    -0.00000    0.06622    2.30541
 36 O     0.00000   -0.01934    0.04477
 37 Mo   -0.00000    0.05142   -0.02195
 38 Mo    0.00000   -0.00737   -0.00746
 39 O    -0.00449   -0.00812    0.01625
 40 O     0.00449   -0.00812    0.01625
 41 O    -0.00000    0.04581   -0.03393
 42 O     0.00000   -0.00670    0.01865
 43 Mo    0.00000   -0.03413   -0.05937
 44 Mo   -0.00000    0.00664   -0.12907
 45 O     0.00856   -0.04208   -0.06324
 46 O    -0.00856   -0.04208   -0.06324
 47 O     0.00000   -0.03249    0.06186
 48 O    -0.00000    0.00299    0.76442
 49 Mo    0.00000   -0.00163   -3.08354
 50 Mo   -0.00000    0.00309    2.36344
 51 O     2.46502    0.00019   -0.43131
 52 O    -2.46502    0.00019   -0.43131
 53 O     0.00000   -0.00271    2.37141
 54 O    -0.00000    0.00558   -3.02478
 55 Mo   -0.00000    0.00238    0.38458
 56 Mo   -0.00000    0.00876   -0.59564
 57 O     2.61147    0.00255   -0.24375
 58 O    -2.61147    0.00255   -0.24375
 59 O     0.00000   -0.06163    2.31768
 60 O     0.00000   -0.00784    0.02094
 61 Mo    0.00000   -0.02689    0.01186
 62 Mo    0.00000   -0.03288   -0.01042
 63 O     0.00263   -0.01498    0.00100
 64 O    -0.00263   -0.01498    0.00100
 65 O    -0.00000    0.02824   -0.03796
 66 O    -0.00000    0.01011    0.03339
 67 Mo   -0.00000    0.03436   -0.05538
 68 Mo    0.00000   -0.06319    0.08523
 69 O     0.01695    0.01379    0.01759
 70 O    -0.01695    0.01379    0.01759
 71 O     0.00000   -0.02830    0.01024
 72 N     0.00000   -4.57320   -4.83238
 73 N    -0.00000    4.25845    5.10417

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.993140   24.815145    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.737630   25.652408    ( 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  13:13:05  -1.37   +inf  -639.136120    35     1      
iter:   2  13:15:35  -0.82  -1.62  -779.811165    39     1      
iter:   3  13:18:04  -1.28  -0.98  -632.051313    35     1      
iter:   4  13:20:33  -1.54  -1.92  -631.382087    36     1      
iter:   5  13:23:01  -2.00  -1.92  -630.757132    4      1      
iter:   6  13:25:28  -2.63  -2.07  -629.675493    3      1      
iter:   7  13:27:56  -2.91  -2.72  -629.684533    3      1      
iter:   8  13:30:24  -3.08  -2.70  -629.621630    3      1      
iter:   9  13:32:51  -3.04  -2.89  -629.603051    3      1      
iter:  10  13:35:18  -3.20  -2.98  -629.596962    3      1      
iter:  11  13:37:45  -3.40  -3.10  -629.600777    3      1      
iter:  12  13:40:12  -3.83  -3.00  -629.596327    3      1      
iter:  13  13:42:40  -4.16  -3.13  -629.595471    2      1      
iter:  14  13:45:06  -4.06  -3.17  -629.597203    3      1      
iter:  15  13:47:33  -4.57  -3.44  -629.592495    3      1      
iter:  16  13:50:01  -4.74  -3.43  -629.593744    3      1      
iter:  17  13:52:29  -4.80  -3.76  -629.593684    2      1      
iter:  18  13:54:59  -4.97  -3.84  -629.592498    3      1      
iter:  19  13:57:28  -5.25  -3.66  -629.593080    3      1      
iter:  20  13:59:58  -5.49  -4.12  -629.592943    2      1      
iter:  21  14:02:27  -5.80  -4.15  -629.593536    2      1      
iter:  22  14:04:56  -5.99  -4.14  -629.593266    2      1      
iter:  23  14:07:23  -6.33  -4.33  -629.593170    2      1      
iter:  24  14:09:53  -6.54  -4.47  -629.593267    2      1      
iter:  25  14:12:21  -6.56  -4.42  -629.592828    2      1      
iter:  26  14:14:49  -7.03  -4.34  -629.592933    2      1      
iter:  27  14:17:18  -7.02  -4.49  -629.592884    2      1      
iter:  28  14:19:45  -7.02  -4.48  -629.592988    2      1      
iter:  29  14:22:10  -7.20  -4.65  -629.593042    2      1      
iter:  30  14:24:35  -7.77  -4.96  -629.593035    2      1      

Converged after 30 iterations.

Dipole moment: (-59.243231, -43.699172, 0.077812) |e|*Ang

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

Kinetic:       +210.420132
Potential:     -417.762021
External:        +0.000000
XC:            -434.049349
Entropy (-ST):   -1.300562
Local:          +12.448484
--------------------------
Free energy:   -630.243317
Extrapolated:  -629.593035

Fermi level: -4.78500

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.70537    0.06907
  0   316     -4.65705    0.04836
  0   317     -4.57957    0.02525
  0   318     -4.53779    0.01730

  1   315     -4.88799    0.32750
  1   316     -4.87936    0.31992
  1   317     -4.83217    0.27367
  1   318     -4.79696    0.23549



Forces in eV/Ang:
  0 O    -0.00000    0.00053    0.76941
  1 Mo    0.00000   -0.00789   -3.09170
  2 Mo   -0.00000    0.00014    2.37026
  3 O     2.47742    0.00099   -0.42866
  4 O    -2.47742    0.00099   -0.42866
  5 O    -0.00000    0.00315    2.38016
  6 O     0.00000   -0.00048   -3.05686
  7 Mo    0.00000   -0.19258    0.14695
  8 Mo   -0.00000    0.00025   -0.73355
  9 O     2.62687    0.02578   -0.21492
 10 O    -2.62687    0.02578   -0.21492
 11 O    -0.00000    0.00642    2.34221
 12 O    -0.00000    0.01600    0.02889
 13 Mo    0.00000   -0.05845   -0.04567
 14 Mo   -0.00000    0.02644   -0.00715
 15 O     0.01019    0.00568    0.02483
 16 O    -0.01019    0.00568    0.02483
 17 O     0.00000   -0.05669    0.28398
 18 O    -0.00000    0.00438    0.01531
 19 Mo   -0.00000    0.01746    0.03671
 20 Mo   -0.00000    0.32546   -0.35983
 21 O    -0.14882    0.10759    0.17609
 22 O     0.14882    0.10759    0.17609
 23 O     0.00000   -0.04062    0.00878
 24 O     0.00000   -0.00247    0.76641
 25 Mo   -0.00000    0.00290   -3.09178
 26 Mo    0.00000   -0.00343    2.36286
 27 O     2.47637   -0.00084   -0.42886
 28 O    -2.47637   -0.00084   -0.42886
 29 O    -0.00000    0.00960    2.37324
 30 O     0.00000   -0.00722   -3.02257
 31 Mo   -0.00000    0.20783    0.14637
 32 Mo    0.00000   -0.01373   -0.59341
 33 O     2.62637   -0.02054   -0.21504
 34 O    -2.62637   -0.02054   -0.21504
 35 O    -0.00000    0.06604    2.30569
 36 O     0.00000   -0.01785    0.04237
 37 Mo   -0.00000    0.04632   -0.01551
 38 Mo    0.00000   -0.00740   -0.00064
 39 O    -0.00346   -0.00728    0.01534
 40 O     0.00346   -0.00728    0.01534
 41 O    -0.00000    0.05444   -0.02450
 42 O     0.00000   -0.00325    0.00811
 43 Mo    0.00000   -0.03210   -0.04360
 44 Mo    0.00000   -0.03491   -0.07500
 45 O     0.04394   -0.01812   -0.10944
 46 O    -0.04394   -0.01812   -0.10944
 47 O     0.00000   -0.01559    0.03522
 48 O    -0.00000    0.00316    0.76642
 49 Mo    0.00000   -0.00183   -3.08380
 50 Mo   -0.00000    0.00303    2.36396
 51 O     2.46553    0.00022   -0.43036
 52 O    -2.46553    0.00022   -0.43036
 53 O     0.00000   -0.00267    2.37153
 54 O    -0.00000    0.00569   -3.02469
 55 Mo   -0.00000    0.00256    0.38565
 56 Mo   -0.00000    0.00898   -0.59384
 57 O     2.61113    0.00261   -0.24335
 58 O    -2.61113    0.00261   -0.24335
 59 O     0.00000   -0.06160    2.31914
 60 O     0.00000   -0.00761    0.01939
 61 Mo    0.00000   -0.02628    0.00947
 62 Mo    0.00000   -0.03304   -0.00943
 63 O     0.00311   -0.01443    0.00098
 64 O    -0.00311   -0.01443    0.00098
 65 O    -0.00000    0.02117   -0.03232
 66 O    -0.00000    0.00889    0.02930
 67 Mo   -0.00000    0.02323   -0.01835
 68 Mo    0.00000   -0.07055    0.09586
 69 O     0.01385    0.01775    0.00820
 70 O    -0.01385    0.01775    0.00820
 71 O     0.00000   -0.03518   -0.00884
 72 N    -0.00000    0.57595    0.77053
 73 N     0.00000   -0.89683   -0.64914

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.997576   24.824049    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.735215   25.642266    ( 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  14:30:12  -2.71   +inf  -630.051595    4      1      
iter:   2  14:32:41  -2.12  -2.32  -637.457095    4      1      
iter:   3  14:35:11  -2.57  -1.65  -629.663451    3      1      
iter:   4  14:37:40  -3.29  -2.71  -629.653923    3      1      
iter:   5  14:40:09  -3.72  -2.83  -629.618826    3      1      
iter:   6  14:42:39  -3.76  -3.29  -629.609216    3      1      
iter:   7  14:45:10  -3.65  -3.19  -629.599206    3      1      
iter:   8  14:47:39  -3.83  -3.28  -629.593337    3      1      
iter:   9  14:50:08  -4.30  -3.60  -629.591976    3      1      
iter:  10  14:52:36  -4.58  -3.73  -629.590591    3      1      
iter:  11  14:55:05  -5.11  -3.73  -629.591517    3      1      
iter:  12  14:57:33  -5.05  -3.81  -629.589506    3      1      
iter:  13  15:00:01  -5.35  -3.59  -629.590469    3      1      
iter:  14  15:02:31  -5.52  -4.04  -629.591233    3      1      
iter:  15  15:05:00  -5.63  -3.97  -629.591201    2      1      
iter:  16  15:07:28  -5.88  -4.06  -629.591169    2      1      
iter:  17  15:09:58  -5.93  -4.11  -629.590376    2      1      
iter:  18  15:12:27  -6.51  -4.45  -629.590581    2      1      
iter:  19  15:14:57  -6.82  -4.61  -629.590468    2      1      
iter:  20  15:17:27  -6.94  -4.55  -629.590446    2      1      
iter:  21  15:19:56  -7.10  -4.74  -629.590561    2      1      
iter:  22  15:22:25  -7.33  -4.84  -629.590543    2      1      
iter:  23  15:24:53  -7.53  -4.98  -629.590545    2      1      

Converged after 23 iterations.

Dipole moment: (-59.243045, -43.713932, 0.102344) |e|*Ang

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

Kinetic:       +213.510221
Potential:     -420.240999
External:        +0.000000
XC:            -434.662106
Entropy (-ST):   -1.299605
Local:          +12.452142
--------------------------
Free energy:   -630.240347
Extrapolated:  -629.590545

Fermi level: -4.76160

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.68221    0.06918
  0   316     -4.63321    0.04820
  0   317     -4.55628    0.02528
  0   318     -4.51427    0.01728

  1   315     -4.86438    0.32733
  1   316     -4.85605    0.32000
  1   317     -4.80929    0.27423
  1   318     -4.77298    0.23485



Forces in eV/Ang:
  0 O    -0.00000    0.00055    0.76906
  1 Mo    0.00000   -0.00781   -3.09173
  2 Mo   -0.00000    0.00012    2.37063
  3 O     2.47707    0.00100   -0.42911
  4 O    -2.47707    0.00100   -0.42911
  5 O    -0.00000    0.00316    2.38004
  6 O     0.00000   -0.00058   -3.05655
  7 Mo    0.00000   -0.19266    0.14577
  8 Mo   -0.00000    0.00030   -0.73533
  9 O     2.62687    0.02590   -0.21523
 10 O    -2.62687    0.02590   -0.21523
 11 O    -0.00000    0.00648    2.34248
 12 O    -0.00000    0.01602    0.02923
 13 Mo    0.00000   -0.05924   -0.04885
 14 Mo   -0.00000    0.02634   -0.00882
 15 O     0.00986    0.00624    0.02514
 16 O    -0.00986    0.00624    0.02514
 17 O     0.00000   -0.06073    0.30203
 18 O    -0.00000    0.00444    0.01591
 19 Mo   -0.00000    0.01339    0.02733
 20 Mo   -0.00000    0.30750   -0.45432
 21 O    -0.15039    0.11417    0.18387
 22 O     0.15039    0.11417    0.18387
 23 O     0.00000   -0.03633    0.02591
 24 O     0.00000   -0.00240    0.76609
 25 Mo   -0.00000    0.00268   -3.09187
 26 Mo    0.00000   -0.00348    2.36330
 27 O     2.47601   -0.00083   -0.42929
 28 O    -2.47601   -0.00083   -0.42929
 29 O    -0.00000    0.00959    2.37282
 30 O     0.00000   -0.00707   -3.02231
 31 Mo   -0.00000    0.20800    0.14515
 32 Mo    0.00000   -0.01371   -0.59467
 33 O     2.62647   -0.02069   -0.21534
 34 O    -2.62647   -0.02069   -0.21534
 35 O    -0.00000    0.06607    2.30516
 36 O     0.00000   -0.01825    0.04311
 37 Mo   -0.00000    0.04829   -0.01875
 38 Mo    0.00000   -0.00740   -0.00342
 39 O    -0.00392   -0.00778    0.01576
 40 O     0.00392   -0.00778    0.01576
 41 O    -0.00000    0.05128   -0.02824
 42 O     0.00000   -0.00489    0.01256
 43 Mo    0.00000   -0.03097   -0.04893
 44 Mo    0.00000   -0.01885   -0.09648
 45 O     0.02826   -0.02747   -0.08854
 46 O    -0.02826   -0.02747   -0.08854
 47 O     0.00000   -0.02285    0.04799
 48 O    -0.00000    0.00310    0.76607
 49 Mo    0.00000   -0.00174   -3.08394
 50 Mo   -0.00000    0.00309    2.36447
 51 O     2.46519    0.00021   -0.43081
 52 O    -2.46519    0.00021   -0.43081
 53 O     0.00000   -0.00267    2.37109
 54 O    -0.00000    0.00560   -3.02452
 55 Mo   -0.00000    0.00248    0.38471
 56 Mo   -0.00000    0.00889   -0.59496
 57 O     2.61114    0.00260   -0.24370
 58 O    -2.61114    0.00260   -0.24370
 59 O     0.00000   -0.06158    2.31824
 60 O     0.00000   -0.00761    0.01998
 61 Mo    0.00000   -0.02661    0.01029
 62 Mo    0.00000   -0.03298   -0.00984
 63 O     0.00290   -0.01461    0.00120
 64 O    -0.00290   -0.01461    0.00120
 65 O    -0.00000    0.02329   -0.03460
 66 O    -0.00000    0.00959    0.03121
 67 Mo   -0.00000    0.02705   -0.03110
 68 Mo    0.00000   -0.06805    0.09194
 69 O     0.01513    0.01582    0.01198
 70 O    -0.01513    0.01582    0.01198
 71 O     0.00000   -0.03233    0.00060
 72 N     0.00000   -0.98577   -0.94629
 73 N    -0.00000    0.70460    1.08066

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.993177   24.819761    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.737469   25.647533    ( 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  15:39:46  -3.11   +inf  -629.837047    4      1      
iter:   2  15:42:13  -2.45  -2.46  -633.631518    37     1      
iter:   3  15:44:40  -2.85  -1.79  -629.739323    4      1      
iter:   4  15:47:08  -3.24  -2.50  -629.612861    4      1      
iter:   5  15:49:36  -3.88  -3.24  -629.604791    3      1      
iter:   6  15:52:04  -3.93  -3.56  -629.599367    3      1      
iter:   7  15:54:34  -4.16  -3.67  -629.597233    3      1      
iter:   8  15:57:03  -4.36  -3.47  -629.600908    2      1      
iter:   9  15:59:32  -4.78  -3.52  -629.596426    3      1      
iter:  10  16:02:01  -5.10  -3.50  -629.597043    3      1      
iter:  11  16:04:31  -5.17  -3.62  -629.597497    3      1      
iter:  12  16:07:00  -5.28  -4.08  -629.597287    2      1      
iter:  13  16:09:29  -5.44  -4.20  -629.597619    2      1      
iter:  14  16:11:58  -5.64  -4.11  -629.596812    2      1      
iter:  15  16:14:25  -5.96  -4.18  -629.597016    3      1      
iter:  16  16:16:53  -6.01  -4.24  -629.597380    2      1      
iter:  17  16:19:23  -6.14  -4.22  -629.596857    3      1      
iter:  18  16:21:52  -6.29  -4.29  -629.597014    2      1      
iter:  19  16:24:20  -6.61  -4.60  -629.597063    2      1      
iter:  20  16:26:50  -6.99  -4.82  -629.597157    2      1      
iter:  21  16:29:20  -7.43  -4.93  -629.597119    2      1      

Converged after 21 iterations.

Dipole moment: (-59.243173, -43.705530, 0.088013) |e|*Ang

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

Kinetic:       +211.522385
Potential:     -418.647615
External:        +0.000000
XC:            -434.270621
Entropy (-ST):   -1.300141
Local:          +12.448802
--------------------------
Free energy:   -630.247190
Extrapolated:  -629.597119

Fermi level: -4.77538

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.69582    0.06910
  0   316     -4.64718    0.04827
  0   317     -4.56995    0.02525
  0   318     -4.52792    0.01726

  1   315     -4.87817    0.32733
  1   316     -4.86984    0.32001
  1   317     -4.82279    0.27393
  1   318     -4.78705    0.23517



Forces in eV/Ang:
  0 O    -0.00000    0.00054    0.76975
  1 Mo    0.00000   -0.00788   -3.09157
  2 Mo   -0.00000    0.00013    2.37136
  3 O     2.47733    0.00099   -0.42867
  4 O    -2.47733    0.00099   -0.42867
  5 O    -0.00000    0.00317    2.38009
  6 O     0.00000   -0.00052   -3.05639
  7 Mo    0.00000   -0.19266    0.14638
  8 Mo   -0.00000    0.00028   -0.73434
  9 O     2.62666    0.02583   -0.21526
 10 O    -2.62666    0.02583   -0.21526
 11 O    -0.00000    0.00644    2.34209
 12 O    -0.00000    0.01589    0.02919
 13 Mo    0.00000   -0.05838   -0.04700
 14 Mo   -0.00000    0.02643   -0.00770
 15 O     0.00987    0.00597    0.02492
 16 O    -0.00987    0.00597    0.02492
 17 O     0.00000   -0.05692    0.29140
 18 O    -0.00000    0.00468    0.01684
 19 Mo   -0.00000    0.01571    0.03057
 20 Mo   -0.00000    0.31527   -0.39852
 21 O    -0.14974    0.10995    0.17536
 22 O     0.14974    0.10995    0.17536
 23 O     0.00000   -0.03940    0.01285
 24 O     0.00000   -0.00245    0.76676
 25 Mo   -0.00000    0.00283   -3.09167
 26 Mo    0.00000   -0.00347    2.36399
 27 O     2.47628   -0.00084   -0.42887
 28 O    -2.47628   -0.00084   -0.42887
 29 O    -0.00000    0.00957    2.37303
 30 O     0.00000   -0.00718   -3.02215
 31 Mo   -0.00000    0.20794    0.14581
 32 Mo    0.00000   -0.01368   -0.59379
 33 O     2.62619   -0.02060   -0.21539
 34 O    -2.62619   -0.02060   -0.21539
 35 O    -0.00000    0.06606    2.30547
 36 O     0.00000   -0.01800    0.04269
 37 Mo   -0.00000    0.04701   -0.01744
 38 Mo    0.00000   -0.00727   -0.00157
 39 O    -0.00375   -0.00753    0.01558
 40 O     0.00375   -0.00753    0.01558
 41 O    -0.00000    0.05302   -0.02538
 42 O     0.00000   -0.00394    0.01039
 43 Mo    0.00000   -0.03166   -0.04767
 44 Mo    0.00000   -0.03029   -0.07923
 45 O     0.03766   -0.02194   -0.10417
 46 O    -0.03766   -0.02194   -0.10417
 47 O     0.00000   -0.01812    0.03759
 48 O    -0.00000    0.00314    0.76674
 49 Mo    0.00000   -0.00178   -3.08370
 50 Mo   -0.00000    0.00307    2.36511
 51 O     2.46545    0.00021   -0.43037
 52 O    -2.46545    0.00021   -0.43037
 53 O     0.00000   -0.00266    2.37135
 54 O    -0.00000    0.00567   -3.02431
 55 Mo   -0.00000    0.00254    0.38523
 56 Mo   -0.00000    0.00893   -0.59436
 57 O     2.61093    0.00261   -0.24371
 58 O    -2.61093    0.00261   -0.24371
 59 O     0.00000   -0.06161    2.31873
 60 O     0.00000   -0.00743    0.01980
 61 Mo    0.00000   -0.02654    0.00929
 62 Mo    0.00000   -0.03320   -0.00965
 63 O     0.00282   -0.01452    0.00112
 64 O    -0.00282   -0.01452    0.00112
 65 O    -0.00000    0.02173   -0.03321
 66 O    -0.00000    0.00899    0.03065
 67 Mo   -0.00000    0.02517   -0.02552
 68 Mo    0.00000   -0.06959    0.09157
 69 O     0.01478    0.01738    0.00597
 70 O    -0.01478    0.01738    0.00597
 71 O     0.00000   -0.03382   -0.00788
 72 N    -0.00000    0.01603    0.15542
 73 N     0.00000   -0.32365   -0.03339

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.991318   24.821064    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.738339   25.646389    ( 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  16:46:18  -4.52   +inf  -629.597448    3      1      
iter:   2  16:48:47  -4.49  -3.55  -629.627622    3      1      
iter:   3  16:51:16  -4.73  -2.92  -629.596186    3      1      
iter:   4  16:53:46  -5.19  -3.58  -629.596981    3      1      
iter:   5  16:56:15  -5.70  -4.69  -629.596963    2      1      
iter:   6  16:58:44  -6.02  -4.96  -629.597053    2      1      
iter:   7  17:01:14  -6.46  -4.88  -629.597044    2      1      
iter:   8  17:03:43  -6.83  -5.10  -629.597109    2      1      
iter:   9  17:06:12  -6.98  -4.94  -629.596971    2      1      
iter:  10  17:08:42  -7.55  -4.94  -629.597036    2      1      

Converged after 10 iterations.

Dipole moment: (-59.243129, -43.705404, 0.088247) |e|*Ang

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

Kinetic:       +211.538020
Potential:     -418.661560
External:        +0.000000
XC:            -434.273926
Entropy (-ST):   -1.300137
Local:          +12.450499
--------------------------
Free energy:   -630.247104
Extrapolated:  -629.597036

Fermi level: -4.77512

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.69557    0.06911
  0   316     -4.64691    0.04826
  0   317     -4.56971    0.02525
  0   318     -4.52768    0.01726

  1   315     -4.87790    0.32733
  1   316     -4.86956    0.31999
  1   317     -4.82256    0.27396
  1   318     -4.78677    0.23515



Forces in eV/Ang:
  0 O    -0.00000    0.00054    0.76950
  1 Mo    0.00000   -0.00790   -3.09177
  2 Mo   -0.00000    0.00013    2.37071
  3 O     2.47710    0.00099   -0.42892
  4 O    -2.47710    0.00099   -0.42892
  5 O    -0.00000    0.00317    2.37995
  6 O     0.00000   -0.00053   -3.05674
  7 Mo    0.00000   -0.19266    0.14594
  8 Mo   -0.00000    0.00026   -0.73468
  9 O     2.62676    0.02581   -0.21533
 10 O    -2.62676    0.02581   -0.21533
 11 O    -0.00000    0.00644    2.34263
 12 O    -0.00000    0.01590    0.02963
 13 Mo    0.00000   -0.05814   -0.04610
 14 Mo   -0.00000    0.02631   -0.00787
 15 O     0.00996    0.00597    0.02498
 16 O    -0.00996    0.00597    0.02498
 17 O     0.00000   -0.05530    0.29174
 18 O    -0.00000    0.00442    0.01575
 19 Mo   -0.00000    0.01581    0.03305
 20 Mo   -0.00000    0.30760   -0.39851
 21 O    -0.15014    0.11035    0.17747
 22 O     0.15014    0.11035    0.17747
 23 O     0.00000   -0.03873    0.01486
 24 O     0.00000   -0.00245    0.76651
 25 Mo   -0.00000    0.00284   -3.09187
 26 Mo    0.00000   -0.00345    2.36336
 27 O     2.47605   -0.00083   -0.42912
 28 O    -2.47605   -0.00083   -0.42912
 29 O    -0.00000    0.00956    2.37285
 30 O     0.00000   -0.00717   -3.02247
 31 Mo   -0.00000    0.20796    0.14534
 32 Mo    0.00000   -0.01368   -0.59411
 33 O     2.62628   -0.02061   -0.21548
 34 O    -2.62628   -0.02061   -0.21548
 35 O    -0.00000    0.06602    2.30590
 36 O     0.00000   -0.01790    0.04303
 37 Mo   -0.00000    0.04726   -0.01783
 38 Mo    0.00000   -0.00724   -0.00178
 39 O    -0.00369   -0.00755    0.01568
 40 O     0.00369   -0.00755    0.01568
 41 O    -0.00000    0.05307   -0.02577
 42 O     0.00000   -0.00403    0.01029
 43 Mo    0.00000   -0.03139   -0.04490
 44 Mo    0.00000   -0.02961   -0.08018
 45 O     0.03396   -0.02286   -0.09864
 46 O    -0.03396   -0.02286   -0.09864
 47 O     0.00000   -0.01849    0.03940
 48 O    -0.00000    0.00314    0.76648
 49 Mo    0.00000   -0.00176   -3.08390
 50 Mo   -0.00000    0.00306    2.36450
 51 O     2.46522    0.00022   -0.43063
 52 O    -2.46522    0.00022   -0.43063
 53 O     0.00000   -0.00266    2.37123
 54 O    -0.00000    0.00565   -3.02464
 55 Mo   -0.00000    0.00254    0.38471
 56 Mo   -0.00000    0.00893   -0.59478
 57 O     2.61103    0.00264   -0.24377
 58 O    -2.61103    0.00264   -0.24377
 59 O     0.00000   -0.06157    2.31923
 60 O     0.00000   -0.00735    0.02028
 61 Mo    0.00000   -0.02660    0.00974
 62 Mo    0.00000   -0.03312   -0.00954
 63 O     0.00285   -0.01450    0.00124
 64 O    -0.00285   -0.01450    0.00124
 65 O    -0.00000    0.02130   -0.03355
 66 O    -0.00000    0.00919    0.03048
 67 Mo   -0.00000    0.02472   -0.02320
 68 Mo    0.00000   -0.07005    0.09329
 69 O     0.01447    0.01704    0.00813
 70 O    -0.01447    0.01704    0.00813
 71 O     0.00000   -0.03400   -0.00596
 72 N    -0.00000    0.03396    0.14113
 73 N     0.00000   -0.30565   -0.03269

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.975961   24.832701    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.746612   25.635468    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:28:44  -2.70   +inf  -629.594729    3      1      
iter:   2  17:31:12  -3.37  -3.68  -629.598176    3      1      
iter:   3  17:33:40  -3.75  -3.48  -629.594829    3      1      
iter:   4  17:36:09  -4.10  -3.36  -629.597116    2      1      
iter:   5  17:38:39  -4.29  -3.68  -629.595283    3      1      
iter:   6  17:41:08  -4.47  -4.10  -629.595834    2      1      
iter:   7  17:43:36  -4.92  -4.21  -629.595617    2      1      
iter:   8  17:46:06  -5.28  -4.44  -629.595785    2      1      
iter:   9  17:48:35  -5.59  -4.44  -629.595460    2      1      
iter:  10  17:51:04  -6.08  -4.58  -629.595811    2      1      
iter:  11  17:53:33  -6.42  -4.41  -629.595528    2      1      
iter:  12  17:56:02  -6.91  -4.71  -629.595534    2      1      
iter:  13  17:58:31  -6.86  -4.80  -629.595648    2      1      
iter:  14  18:01:01  -6.93  -4.88  -629.595582    2      1      
iter:  15  18:03:31  -7.48  -5.11  -629.595578    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243100, -43.707339, 0.091623) |e|*Ang

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

Kinetic:       +211.571888
Potential:     -418.694081
External:        +0.000000
XC:            -434.272767
Entropy (-ST):   -1.300287
Local:          +12.449526
--------------------------
Free energy:   -630.245721
Extrapolated:  -629.595578

Fermi level: -4.77196

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.69251    0.06916
  0   316     -4.64372    0.04825
  0   317     -4.56659    0.02526
  0   318     -4.52469    0.01729

  1   315     -4.87481    0.32740
  1   316     -4.86616    0.31979
  1   317     -4.81940    0.27397
  1   318     -4.78347    0.23500



Forces in eV/Ang:
  0 O    -0.00000    0.00058    0.76931
  1 Mo    0.00000   -0.00811   -3.09197
  2 Mo   -0.00000    0.00008    2.37053
  3 O     2.47709    0.00099   -0.42897
  4 O    -2.47709    0.00099   -0.42897
  5 O    -0.00000    0.00323    2.38001
  6 O     0.00000   -0.00058   -3.05666
  7 Mo    0.00000   -0.19260    0.14642
  8 Mo   -0.00000    0.00019   -0.73434
  9 O     2.62698    0.02575   -0.21491
 10 O    -2.62698    0.02575   -0.21491
 11 O    -0.00000    0.00649    2.34270
 12 O    -0.00000    0.01548    0.03012
 13 Mo    0.00000   -0.05693   -0.04297
 14 Mo   -0.00000    0.02604   -0.00859
 15 O     0.00977    0.00612    0.02466
 16 O    -0.00977    0.00612    0.02466
 17 O     0.00000   -0.04024    0.29752
 18 O    -0.00000    0.00462    0.01625
 19 Mo   -0.00000    0.01675    0.03464
 20 Mo   -0.00000    0.24456   -0.42495
 21 O    -0.15514    0.11236    0.17986
 22 O     0.15514    0.11236    0.17986
 23 O     0.00000   -0.03948    0.01551
 24 O     0.00000   -0.00247    0.76629
 25 Mo   -0.00000    0.00296   -3.09203
 26 Mo    0.00000   -0.00342    2.36320
 27 O     2.47601   -0.00083   -0.42920
 28 O    -2.47601   -0.00083   -0.42920
 29 O    -0.00000    0.00943    2.37271
 30 O     0.00000   -0.00715   -3.02239
 31 Mo   -0.00000    0.20798    0.14584
 32 Mo    0.00000   -0.01361   -0.59312
 33 O     2.62633   -0.02066   -0.21522
 34 O    -2.62633   -0.02066   -0.21522
 35 O    -0.00000    0.06607    2.30570
 36 O     0.00000   -0.01710    0.04221
 37 Mo   -0.00000    0.04980   -0.02261
 38 Mo    0.00000   -0.00713   -0.00301
 39 O    -0.00335   -0.00765    0.01598
 40 O     0.00335   -0.00765    0.01598
 41 O    -0.00000    0.05176   -0.02297
 42 O     0.00000   -0.00492    0.01151
 43 Mo    0.00000   -0.03077   -0.04528
 44 Mo    0.00000   -0.02349   -0.08655
 45 O     0.02271   -0.02757   -0.08771
 46 O    -0.02271   -0.02757   -0.08771
 47 O     0.00000   -0.01853    0.03937
 48 O    -0.00000    0.00314    0.76610
 49 Mo    0.00000   -0.00158   -3.08407
 50 Mo   -0.00000    0.00308    2.36435
 51 O     2.46520    0.00021   -0.43070
 52 O    -2.46520    0.00021   -0.43070
 53 O     0.00000   -0.00268    2.37154
 54 O    -0.00000    0.00557   -3.02464
 55 Mo   -0.00000    0.00252    0.38529
 56 Mo   -0.00000    0.00903   -0.59497
 57 O     2.61126    0.00273   -0.24345
 58 O    -2.61126    0.00273   -0.24345
 59 O     0.00000   -0.06162    2.31902
 60 O     0.00000   -0.00612    0.02086
 61 Mo    0.00000   -0.02762    0.00956
 62 Mo    0.00000   -0.03311   -0.01040
 63 O     0.00272   -0.01458    0.00100
 64 O    -0.00272   -0.01458    0.00100
 65 O    -0.00000    0.01871   -0.03632
 66 O    -0.00000    0.00963    0.03098
 67 Mo   -0.00000    0.02429   -0.02363
 68 Mo    0.00000   -0.06842    0.09175
 69 O     0.01356    0.01717    0.00878
 70 O    -0.01356    0.01717    0.00878
 71 O     0.00000   -0.03316   -0.00531
 72 N    -0.00000    0.02519    0.08433
 73 N     0.00000   -0.32296    0.06971

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.968275   24.838399    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.752014   25.629913    ( 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  18:28:22  -3.22   +inf  -629.598441    3      1      
iter:   2  18:30:51  -3.70  -3.35  -629.642716    3      1      
iter:   3  18:33:21  -4.06  -2.69  -629.596316    3      1      
iter:   4  18:35:51  -4.43  -3.45  -629.593270    3      1      
iter:   5  18:38:21  -4.77  -4.15  -629.592435    3      1      
iter:   6  18:40:51  -4.86  -4.05  -629.592680    3      1      
iter:   7  18:43:21  -5.13  -4.31  -629.592614    2      1      
iter:   8  18:45:52  -5.46  -4.21  -629.593033    2      1      
iter:   9  18:48:23  -5.76  -4.62  -629.593050    2      1      
iter:  10  18:50:53  -6.00  -4.64  -629.593154    2      1      
iter:  11  18:53:23  -6.40  -4.41  -629.593143    2      1      
iter:  12  18:55:53  -6.52  -4.49  -629.592671    2      1      
iter:  13  18:58:23  -6.91  -4.49  -629.592928    2      1      
iter:  14  19:00:53  -7.37  -5.14  -629.592856    2      1      
iter:  15  19:03:22  -7.48  -4.94  -629.592947    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243077, -43.707614, 0.091893) |e|*Ang

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

Kinetic:       +211.392109
Potential:     -418.550954
External:        +0.000000
XC:            -434.232126
Entropy (-ST):   -1.300377
Local:          +12.448213
--------------------------
Free energy:   -630.243136
Extrapolated:  -629.592947

Fermi level: -4.77166

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.69223    0.06917
  0   316     -4.64339    0.04824
  0   317     -4.56629    0.02526
  0   318     -4.52434    0.01728

  1   315     -4.87448    0.32737
  1   316     -4.86579    0.31972
  1   317     -4.81910    0.27397
  1   318     -4.78313    0.23495



Forces in eV/Ang:
  0 O    -0.00000    0.00059    0.76956
  1 Mo    0.00000   -0.00823   -3.09182
  2 Mo    0.00000    0.00007    2.37084
  3 O     2.47712    0.00099   -0.42888
  4 O    -2.47712    0.00099   -0.42888
  5 O    -0.00000    0.00325    2.38002
  6 O     0.00000   -0.00059   -3.05660
  7 Mo    0.00000   -0.19262    0.14611
  8 Mo   -0.00000    0.00017   -0.73470
  9 O     2.62691    0.02568   -0.21514
 10 O    -2.62691    0.02568   -0.21514
 11 O    -0.00000    0.00651    2.34244
 12 O    -0.00000    0.01523    0.03047
 13 Mo    0.00000   -0.05578   -0.04080
 14 Mo   -0.00000    0.02583   -0.00845
 15 O     0.00990    0.00627    0.02469
 16 O    -0.00990    0.00627    0.02469
 17 O     0.00000   -0.03328    0.29762
 18 O    -0.00000    0.00439    0.01616
 19 Mo   -0.00000    0.01691    0.03384
 20 Mo   -0.00000    0.22196   -0.43027
 21 O    -0.15669    0.11332    0.17828
 22 O     0.15669    0.11332    0.17828
 23 O     0.00000   -0.03892    0.01366
 24 O     0.00000   -0.00248    0.76653
 25 Mo   -0.00000    0.00303   -3.09187
 26 Mo    0.00000   -0.00341    2.36353
 27 O     2.47600   -0.00082   -0.42912
 28 O    -2.47600   -0.00082   -0.42912
 29 O    -0.00000    0.00936    2.37265
 30 O     0.00000   -0.00716   -3.02231
 31 Mo   -0.00000    0.20801    0.14556
 32 Mo    0.00000   -0.01356   -0.59314
 33 O     2.62617   -0.02067   -0.21551
 34 O    -2.62617   -0.02067   -0.21551
 35 O    -0.00000    0.06606    2.30533
 36 O     0.00000   -0.01666    0.04183
 37 Mo   -0.00000    0.05076   -0.02491
 38 Mo    0.00000   -0.00705   -0.00325
 39 O    -0.00305   -0.00776    0.01617
 40 O     0.00305   -0.00776    0.01617
 41 O    -0.00000    0.05144   -0.02297
 42 O     0.00000   -0.00497    0.01184
 43 Mo    0.00000   -0.03028   -0.04450
 44 Mo    0.00000   -0.02519   -0.08281
 45 O     0.01469   -0.03008   -0.08150
 46 O    -0.01469   -0.03008   -0.08150
 47 O     0.00000   -0.01828    0.03791
 48 O    -0.00000    0.00315    0.76628
 49 Mo    0.00000   -0.00150   -3.08388
 50 Mo   -0.00000    0.00308    2.36469
 51 O     2.46522    0.00021   -0.43060
 52 O    -2.46522    0.00021   -0.43060
 53 O     0.00000   -0.00269    2.37175
 54 O    -0.00000    0.00555   -3.02457
 55 Mo   -0.00000    0.00254    0.38498
 56 Mo   -0.00000    0.00906   -0.59568
 57 O     2.61117    0.00280   -0.24371
 58 O    -2.61117    0.00280   -0.24371
 59 O     0.00000   -0.06161    2.31866
 60 O     0.00000   -0.00554    0.02109
 61 Mo    0.00000   -0.02845    0.00970
 62 Mo    0.00000   -0.03303   -0.01044
 63 O     0.00291   -0.01460    0.00114
 64 O    -0.00291   -0.01460    0.00114
 65 O    -0.00000    0.01740   -0.03702
 66 O    -0.00000    0.00974    0.03145
 67 Mo   -0.00000    0.02420   -0.02404
 68 Mo    0.00000   -0.06934    0.08808
 69 O     0.01394    0.01718    0.00757
 70 O    -0.01394    0.01718    0.00757
 71 O     0.00000   -0.03360   -0.00689
 72 N    -0.00000    0.21997    0.13092
 73 N     0.00000   -0.44907    0.00781

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.968645   24.838522    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.753177   25.629562    ( 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  19:20:24  -5.40   +inf  -629.591520    3      1      
iter:   2  19:22:53  -5.06  -3.83  -629.606971    2      1      
iter:   3  19:25:22  -5.19  -3.14  -629.592474    3      1      
iter:   4  19:27:50  -5.94  -4.51  -629.592519    2      1      
iter:   5  19:30:19  -6.24  -4.79  -629.592392    2      1      
iter:   6  19:32:49  -6.69  -4.80  -629.592506    2      1      
iter:   7  19:35:17  -6.87  -5.18  -629.592439    2      1      
iter:   8  19:37:47  -7.33  -5.04  -629.592474    2      1      
iter:   9  19:40:16  -7.72  -5.36  -629.592485    2      1      

Converged after 9 iterations.

Dipole moment: (-59.243110, -43.707754, 0.091704) |e|*Ang

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

Kinetic:       +211.332077
Potential:     -418.499294
External:        +0.000000
XC:            -434.222665
Entropy (-ST):   -1.300451
Local:          +12.447623
--------------------------
Free energy:   -630.242711
Extrapolated:  -629.592485

Fermi level: -4.77189

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.69240    0.06914
  0   316     -4.64371    0.04828
  0   317     -4.56656    0.02527
  0   318     -4.52456    0.01728

  1   315     -4.87474    0.32739
  1   316     -4.86592    0.31963
  1   317     -4.81934    0.27398
  1   318     -4.78340    0.23501



Forces in eV/Ang:
  0 O    -0.00000    0.00059    0.76932
  1 Mo    0.00000   -0.00824   -3.09172
  2 Mo    0.00000    0.00007    2.37069
  3 O     2.47733    0.00098   -0.42875
  4 O    -2.47733    0.00098   -0.42875
  5 O    -0.00000    0.00324    2.38046
  6 O     0.00000   -0.00059   -3.05608
  7 Mo    0.00000   -0.19257    0.14669
  8 Mo   -0.00000    0.00017   -0.73433
  9 O     2.62688    0.02571   -0.21471
 10 O    -2.62688    0.02571   -0.21471
 11 O    -0.00000    0.00651    2.34286
 12 O    -0.00000    0.01529    0.03060
 13 Mo    0.00000   -0.05591   -0.04053
 14 Mo   -0.00000    0.02572   -0.00860
 15 O     0.00962    0.00619    0.02470
 16 O    -0.00962    0.00619    0.02470
 17 O     0.00000   -0.03306    0.29752
 18 O    -0.00000    0.00429    0.01552
 19 Mo   -0.00000    0.01680    0.03543
 20 Mo   -0.00000    0.22179   -0.42777
 21 O    -0.15745    0.11349    0.17995
 22 O     0.15745    0.11349    0.17995
 23 O     0.00000   -0.03858    0.01462
 24 O     0.00000   -0.00246    0.76630
 25 Mo   -0.00000    0.00304   -3.09175
 26 Mo    0.00000   -0.00341    2.36335
 27 O     2.47622   -0.00082   -0.42898
 28 O    -2.47622   -0.00082   -0.42898
 29 O    -0.00000    0.00936    2.37301
 30 O     0.00000   -0.00720   -3.02184
 31 Mo   -0.00000    0.20799    0.14609
 32 Mo    0.00000   -0.01359   -0.59276
 33 O     2.62612   -0.02069   -0.21510
 34 O    -2.62612   -0.02069   -0.21510
 35 O    -0.00000    0.06604    2.30574
 36 O     0.00000   -0.01665    0.04202
 37 Mo   -0.00000    0.05088   -0.02471
 38 Mo    0.00000   -0.00686   -0.00305
 39 O    -0.00327   -0.00772    0.01612
 40 O     0.00327   -0.00772    0.01612
 41 O    -0.00000    0.05187   -0.02325
 42 O     0.00000   -0.00483    0.01161
 43 Mo    0.00000   -0.02985   -0.04277
 44 Mo    0.00000   -0.02476   -0.08128
 45 O     0.01407   -0.02966   -0.07972
 46 O    -0.01407   -0.02966   -0.07972
 47 O     0.00000   -0.01849    0.03907
 48 O    -0.00000    0.00314    0.76605
 49 Mo    0.00000   -0.00150   -3.08382
 50 Mo   -0.00000    0.00308    2.36449
 51 O     2.46543    0.00021   -0.43048
 52 O    -2.46543    0.00021   -0.43048
 53 O     0.00000   -0.00268    2.37208
 54 O    -0.00000    0.00557   -3.02412
 55 Mo   -0.00000    0.00251    0.38557
 56 Mo   -0.00000    0.00908   -0.59527
 57 O     2.61116    0.00278   -0.24325
 58 O    -2.61116    0.00278   -0.24325
 59 O     0.00000   -0.06159    2.31914
 60 O     0.00000   -0.00552    0.02140
 61 Mo    0.00000   -0.02845    0.01004
 62 Mo    0.00000   -0.03311   -0.01017
 63 O     0.00259   -0.01455    0.00108
 64 O    -0.00259   -0.01455    0.00108
 65 O    -0.00000    0.01716   -0.03690
 66 O    -0.00000    0.00972    0.03105
 67 Mo   -0.00000    0.02385   -0.02228
 68 Mo    0.00000   -0.06923    0.09094
 69 O     0.01330    0.01702    0.00866
 70 O    -0.01330    0.01702    0.00866
 71 O     0.00000   -0.03376   -0.00578
 72 N    -0.00000    0.20909    0.14837
 73 N     0.00000   -0.44648   -0.01042

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.969119   24.839584    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.754485   25.628206    ( 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  20:04:43  -4.70   +inf  -629.592909    3      1      
iter:   2  20:07:13  -4.49  -3.51  -629.628486    3      1      
iter:   3  20:09:43  -4.73  -2.88  -629.591488    3      1      
iter:   4  20:12:13  -5.23  -3.56  -629.592238    3      1      
iter:   5  20:14:44  -5.81  -4.42  -629.592468    3      1      
iter:   6  20:17:14  -5.73  -4.38  -629.592298    3      1      
iter:   7  20:19:45  -6.08  -4.46  -629.592391    2      1      
iter:   8  20:22:15  -6.41  -4.41  -629.592177    2      1      
iter:   9  20:24:45  -6.73  -4.89  -629.592129    2      1      
iter:  10  20:27:17  -7.39  -5.04  -629.592237    2      1      
iter:  11  20:29:48  -7.20  -4.68  -629.592033    2      1      
iter:  12  20:32:21  -7.37  -4.87  -629.592141    2      1      
iter:  13  20:34:54  -7.66  -5.19  -629.592113    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243083, -43.708330, 0.092926) |e|*Ang

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

Kinetic:       +211.535063
Potential:     -418.664251
External:        +0.000000
XC:            -434.260715
Entropy (-ST):   -1.300399
Local:          +12.447989
--------------------------
Free energy:   -630.242312
Extrapolated:  -629.592113

Fermi level: -4.77058

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.69108    0.06913
  0   316     -4.64239    0.04827
  0   317     -4.56527    0.02528
  0   318     -4.52317    0.01727

  1   315     -4.87340    0.32736
  1   316     -4.86459    0.31961
  1   317     -4.81807    0.27402
  1   318     -4.78209    0.23500



Forces in eV/Ang:
  0 O    -0.00000    0.00059    0.76935
  1 Mo    0.00000   -0.00824   -3.09143
  2 Mo   -0.00000    0.00007    2.37080
  3 O     2.47737    0.00098   -0.42883
  4 O    -2.47737    0.00098   -0.42883
  5 O    -0.00000    0.00324    2.38024
  6 O     0.00000   -0.00059   -3.05614
  7 Mo    0.00000   -0.19256    0.14624
  8 Mo   -0.00000    0.00017   -0.73452
  9 O     2.62681    0.02572   -0.21481
 10 O    -2.62681    0.02572   -0.21481
 11 O    -0.00000    0.00651    2.34261
 12 O    -0.00000    0.01531    0.03058
 13 Mo    0.00000   -0.05593   -0.04123
 14 Mo   -0.00000    0.02570   -0.00902
 15 O     0.00961    0.00625    0.02434
 16 O    -0.00961    0.00625    0.02434
 17 O     0.00000   -0.03307    0.29861
 18 O    -0.00000    0.00422    0.01528
 19 Mo   -0.00000    0.01663    0.03493
 20 Mo   -0.00000    0.21900   -0.43533
 21 O    -0.15764    0.11407    0.18121
 22 O     0.15764    0.11407    0.18121
 23 O     0.00000   -0.03844    0.01495
 24 O     0.00000   -0.00246    0.76631
 25 Mo   -0.00000    0.00303   -3.09147
 26 Mo    0.00000   -0.00341    2.36346
 27 O     2.47625   -0.00082   -0.42907
 28 O    -2.47625   -0.00082   -0.42907
 29 O    -0.00000    0.00935    2.37280
 30 O     0.00000   -0.00719   -3.02190
 31 Mo   -0.00000    0.20799    0.14566
 32 Mo    0.00000   -0.01360   -0.59294
 33 O     2.62605   -0.02070   -0.21520
 34 O    -2.62605   -0.02070   -0.21520
 35 O    -0.00000    0.06606    2.30540
 36 O     0.00000   -0.01671    0.04189
 37 Mo   -0.00000    0.05110   -0.02574
 38 Mo    0.00000   -0.00681   -0.00359
 39 O    -0.00327   -0.00777    0.01578
 40 O     0.00327   -0.00777    0.01578
 41 O    -0.00000    0.05173   -0.02404
 42 O     0.00000   -0.00501    0.01189
 43 Mo    0.00000   -0.02986   -0.04323
 44 Mo    0.00000   -0.02355   -0.08312
 45 O     0.01250   -0.03064   -0.07776
 46 O    -0.01250   -0.03064   -0.07776
 47 O     0.00000   -0.01889    0.03937
 48 O    -0.00000    0.00313    0.76606
 49 Mo    0.00000   -0.00149   -3.08354
 50 Mo   -0.00000    0.00309    2.36461
 51 O     2.46547    0.00021   -0.43057
 52 O    -2.46547    0.00021   -0.43057
 53 O     0.00000   -0.00268    2.37187
 54 O    -0.00000    0.00556   -3.02419
 55 Mo   -0.00000    0.00251    0.38515
 56 Mo   -0.00000    0.00908   -0.59545
 57 O     2.61110    0.00278   -0.24337
 58 O    -2.61110    0.00278   -0.24337
 59 O     0.00000   -0.06160    2.31876
 60 O     0.00000   -0.00546    0.02120
 61 Mo    0.00000   -0.02851    0.00964
 62 Mo    0.00000   -0.03314   -0.01050
 63 O     0.00254   -0.01456    0.00070
 64 O    -0.00254   -0.01456    0.00070
 65 O    -0.00000    0.01716   -0.03774
 66 O    -0.00000    0.00988    0.03109
 67 Mo   -0.00000    0.02407   -0.02322
 68 Mo    0.00000   -0.06914    0.09107
 69 O     0.01339    0.01701    0.00954
 70 O    -0.01339    0.01701    0.00954
 71 O     0.00000   -0.03353   -0.00544
 72 N    -0.00000    0.11610    0.05622
 73 N     0.00000   -0.35575    0.09303

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.967279   24.842026    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.757867   25.625669    ( 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  20:46:42  -4.01   +inf  -629.592133    2      1      
iter:   2  20:49:13  -4.54  -3.78  -629.591999    2      1      
iter:   3  20:51:42  -4.83  -3.17  -629.591612    3      1      
iter:   4  20:54:13  -5.27  -3.87  -629.590617    3      1      
iter:   5  20:56:44  -5.60  -4.48  -629.590432    2      1      
iter:   6  20:59:15  -5.74  -4.60  -629.590512    2      1      
iter:   7  21:01:44  -6.00  -4.76  -629.590490    2      1      
iter:   8  21:04:15  -6.30  -4.67  -629.590667    2      1      
iter:   9  21:06:44  -6.62  -5.01  -629.590552    2      1      
iter:  10  21:09:14  -6.88  -4.87  -629.590707    2      1      
iter:  11  21:11:45  -7.22  -4.76  -629.590675    2      1      
iter:  12  21:14:15  -7.50  -4.97  -629.590635    2      1      

Converged after 12 iterations.

Dipole moment: (-59.243089, -43.708521, 0.093886) |e|*Ang

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

Kinetic:       +211.496244
Potential:     -418.632887
External:        +0.000000
XC:            -434.251920
Entropy (-ST):   -1.300350
Local:          +12.448102
--------------------------
Free energy:   -630.240810
Extrapolated:  -629.590635

Fermi level: -4.76987

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.69047    0.06918
  0   316     -4.64154    0.04822
  0   317     -4.56453    0.02527
  0   318     -4.52248    0.01727

  1   315     -4.87263    0.32730
  1   316     -4.86396    0.31968
  1   317     -4.81742    0.27408
  1   318     -4.78123    0.23483



Forces in eV/Ang:
  0 O    -0.00000    0.00060    0.76957
  1 Mo    0.00000   -0.00828   -3.09209
  2 Mo    0.00000    0.00006    2.37049
  3 O     2.47694    0.00098   -0.42898
  4 O    -2.47694    0.00098   -0.42898
  5 O    -0.00000    0.00326    2.38005
  6 O     0.00000   -0.00059   -3.05676
  7 Mo    0.00000   -0.19258    0.14611
  8 Mo   -0.00000    0.00016   -0.73509
  9 O     2.62685    0.02572   -0.21510
 10 O    -2.62685    0.02572   -0.21510
 11 O    -0.00000    0.00651    2.34272
 12 O    -0.00000    0.01515    0.03072
 13 Mo    0.00000   -0.05567   -0.03997
 14 Mo   -0.00000    0.02565   -0.00901
 15 O     0.00962    0.00624    0.02457
 16 O    -0.00962    0.00624    0.02457
 17 O     0.00000   -0.03066    0.30089
 18 O    -0.00000    0.00434    0.01586
 19 Mo   -0.00000    0.01694    0.03388
 20 Mo   -0.00000    0.20942   -0.44184
 21 O    -0.15862    0.11483    0.17952
 22 O     0.15862    0.11483    0.17952
 23 O     0.00000   -0.03833    0.01516
 24 O     0.00000   -0.00246    0.76653
 25 Mo   -0.00000    0.00306   -3.09211
 26 Mo    0.00000   -0.00341    2.36317
 27 O     2.47581   -0.00081   -0.42922
 28 O    -2.47581   -0.00081   -0.42922
 29 O    -0.00000    0.00932    2.37256
 30 O     0.00000   -0.00719   -3.02254
 31 Mo   -0.00000    0.20801    0.14552
 32 Mo    0.00000   -0.01357   -0.59331
 33 O     2.62606   -0.02072   -0.21551
 34 O    -2.62606   -0.02072   -0.21551
 35 O    -0.00000    0.06606    2.30565
 36 O     0.00000   -0.01660    0.04190
 37 Mo   -0.00000    0.05175   -0.02613
 38 Mo    0.00000   -0.00678   -0.00397
 39 O    -0.00319   -0.00776    0.01613
 40 O     0.00319   -0.00776    0.01613
 41 O    -0.00000    0.05145   -0.02279
 42 O     0.00000   -0.00509    0.01242
 43 Mo    0.00000   -0.03008   -0.04415
 44 Mo    0.00000   -0.02402   -0.08318
 45 O     0.00995   -0.03218   -0.07714
 46 O    -0.00995   -0.03218   -0.07714
 47 O     0.00000   -0.01909    0.03871
 48 O    -0.00000    0.00313    0.76625
 49 Mo    0.00000   -0.00146   -3.08418
 50 Mo   -0.00000    0.00309    2.36431
 51 O     2.46503    0.00021   -0.43073
 52 O    -2.46503    0.00021   -0.43073
 53 O     0.00000   -0.00268    2.37173
 54 O    -0.00000    0.00554   -3.02484
 55 Mo   -0.00000    0.00252    0.38507
 56 Mo   -0.00000    0.00909   -0.59603
 57 O     2.61112    0.00281   -0.24364
 58 O    -2.61112    0.00281   -0.24364
 59 O     0.00000   -0.06160    2.31903
 60 O     0.00000   -0.00521    0.02141
 61 Mo    0.00000   -0.02888    0.01007
 62 Mo    0.00000   -0.03315   -0.01087
 63 O     0.00256   -0.01457    0.00100
 64 O    -0.00256   -0.01457    0.00100
 65 O    -0.00000    0.01693   -0.03731
 66 O    -0.00000    0.00988    0.03169
 67 Mo   -0.00000    0.02430   -0.02497
 68 Mo    0.00000   -0.06911    0.08848
 69 O     0.01378    0.01704    0.00770
 70 O    -0.01378    0.01704    0.00770
 71 O     0.00000   -0.03333   -0.00606
 72 N    -0.00000    0.13807    0.06689
 73 N     0.00000   -0.37584    0.06343

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.953807   24.859898    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.782758   25.606628    ( 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  21:26:40  -2.26   +inf  -629.599380    4      1      
iter:   2  21:29:09  -2.83  -2.97  -629.853628    4      1      
iter:   3  21:31:38  -3.20  -2.35  -629.599065    3      1      
iter:   4  21:34:08  -3.55  -2.97  -629.578603    3      1      
iter:   5  21:36:37  -3.86  -3.66  -629.575536    3      1      
iter:   6  21:39:07  -3.94  -3.56  -629.575392    3      1      
iter:   7  21:41:37  -4.19  -3.79  -629.575472    3      1      
iter:   8  21:44:08  -4.48  -3.73  -629.576430    2      1      
iter:   9  21:46:38  -4.85  -4.14  -629.576701    2      1      
iter:  10  21:49:08  -5.09  -3.99  -629.576011    3      1      
iter:  11  21:51:38  -5.29  -3.91  -629.577324    2      1      
iter:  12  21:54:08  -5.57  -3.87  -629.576095    2      1      
iter:  13  21:56:37  -5.70  -4.41  -629.576325    2      1      
iter:  14  21:59:08  -6.01  -4.37  -629.575908    2      1      
iter:  15  22:01:38  -6.31  -4.32  -629.575994    2      1      
iter:  16  22:04:08  -6.31  -4.44  -629.576066    2      1      
iter:  17  22:06:39  -6.61  -4.38  -629.575931    2      1      
iter:  18  22:09:09  -6.65  -4.38  -629.576404    2      1      
iter:  19  22:11:41  -7.31  -4.53  -629.576283    2      1      
iter:  20  22:14:13  -7.44  -4.82  -629.576301    2      1      

Converged after 20 iterations.

Dipole moment: (-59.243024, -43.708894, 0.096294) |e|*Ang

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

Kinetic:       +211.065554
Potential:     -418.288016
External:        +0.000000
XC:            -434.150715
Entropy (-ST):   -1.300561
Local:          +12.447157
--------------------------
Free energy:   -630.226581
Extrapolated:  -629.576301

Fermi level: -4.76776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.68849    0.06924
  0   316     -4.63919    0.04813
  0   317     -4.56243    0.02527
  0   318     -4.52025    0.01725

  1   315     -4.87035    0.32717
  1   316     -4.86163    0.31948
  1   317     -4.81544    0.27421
  1   318     -4.77877    0.23444



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.76973
  1 Mo    0.00000   -0.00859   -3.09224
  2 Mo    0.00000    0.00001    2.37018
  3 O     2.47648    0.00097   -0.42914
  4 O    -2.47648    0.00097   -0.42914
  5 O    -0.00000    0.00332    2.37981
  6 O     0.00000   -0.00064   -3.05696
  7 Mo    0.00000   -0.19255    0.14560
  8 Mo    0.00000    0.00005   -0.73575
  9 O     2.62693    0.02565   -0.21518
 10 O    -2.62693    0.02565   -0.21518
 11 O    -0.00000    0.00657    2.34315
 12 O    -0.00000    0.01440    0.03223
 13 Mo    0.00000   -0.05469   -0.03616
 14 Mo   -0.00000    0.02514   -0.00957
 15 O     0.00956    0.00655    0.02475
 16 O    -0.00956    0.00655    0.02475
 17 O     0.00000   -0.01266    0.30958
 18 O    -0.00000    0.00433    0.01528
 19 Mo   -0.00000    0.01791    0.03553
 20 Mo   -0.00000    0.13960   -0.48029
 21 O    -0.16625    0.11919    0.18115
 22 O     0.16625    0.11919    0.18115
 23 O     0.00000   -0.03854    0.01241
 24 O     0.00000   -0.00248    0.76666
 25 Mo   -0.00000    0.00326   -3.09218
 26 Mo    0.00000   -0.00339    2.36288
 27 O     2.47530   -0.00080   -0.42942
 28 O    -2.47530   -0.00080   -0.42942
 29 O    -0.00000    0.00915    2.37193
 30 O     0.00000   -0.00717   -3.02275
 31 Mo   -0.00000    0.20809    0.14500
 32 Mo    0.00000   -0.01353   -0.59318
 33 O     2.62584   -0.02078   -0.21579
 34 O    -2.62584   -0.02078   -0.21579
 35 O    -0.00000    0.06606    2.30568
 36 O     0.00000   -0.01596    0.04169
 37 Mo   -0.00000    0.05640   -0.03400
 38 Mo    0.00000   -0.00645   -0.00544
 39 O    -0.00258   -0.00800    0.01695
 40 O     0.00258   -0.00800    0.01695
 41 O    -0.00000    0.05027   -0.02110
 42 O     0.00000   -0.00592    0.01415
 43 Mo    0.00000   -0.02895   -0.04310
 44 Mo    0.00000   -0.02005   -0.08162
 45 O    -0.00736   -0.04010   -0.06497
 46 O     0.00736   -0.04010   -0.06497
 47 O     0.00000   -0.01893    0.03646
 48 O    -0.00000    0.00314    0.76619
 49 Mo    0.00000   -0.00123   -3.08427
 50 Mo   -0.00000    0.00312    2.36404
 51 O     2.46457    0.00021   -0.43092
 52 O    -2.46457    0.00021   -0.43092
 53 O     0.00000   -0.00270    2.37174
 54 O    -0.00000    0.00543   -3.02516
 55 Mo   -0.00000    0.00250    0.38463
 56 Mo   -0.00000    0.00928   -0.59736
 57 O     2.61116    0.00292   -0.24380
 58 O    -2.61116    0.00292   -0.24380
 59 O     0.00000   -0.06162    2.31904
 60 O     0.00000   -0.00306    0.02281
 61 Mo    0.00000   -0.03152    0.01058
 62 Mo    0.00000   -0.03315   -0.01181
 63 O     0.00268   -0.01465    0.00128
 64 O    -0.00268   -0.01465    0.00128
 65 O    -0.00000    0.01387   -0.04097
 66 O    -0.00000    0.01064    0.03274
 67 Mo   -0.00000    0.02360   -0.02503
 68 Mo    0.00000   -0.06943    0.08521
 69 O     0.01367    0.01747    0.00623
 70 O    -0.01367    0.01747    0.00623
 71 O     0.00000   -0.03318   -0.00764
 72 N    -0.00000    0.53350    0.19005
 73 N     0.00000   -0.70437   -0.09030

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.959647   24.858031    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.783729   25.607380    ( 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  22:32:09  -3.81   +inf  -629.647763    3      1      
iter:   2  22:34:40  -2.74  -2.63  -631.835646    3      1      
iter:   3  22:37:11  -3.11  -1.93  -629.582859    3      1      
iter:   4  22:39:41  -3.82  -3.33  -629.578570    3      1      
iter:   5  22:42:12  -4.28  -3.61  -629.578776    3      1      
iter:   6  22:44:42  -4.62  -3.90  -629.578237    3      1      
iter:   7  22:47:14  -4.87  -4.20  -629.578216    3      1      
iter:   8  22:49:44  -4.90  -4.13  -629.576888    2      1      
iter:   9  22:52:15  -5.50  -3.61  -629.578073    3      1      
iter:  10  22:54:46  -5.81  -4.30  -629.578132    2      1      
iter:  11  22:57:16  -6.10  -4.29  -629.577804    2      1      
iter:  12  22:59:46  -6.27  -4.64  -629.577732    2      1      
iter:  13  23:02:17  -6.61  -4.61  -629.577779    2      1      
iter:  14  23:04:50  -6.73  -4.81  -629.577640    2      1      
iter:  15  23:07:21  -6.94  -4.76  -629.577771    2      1      
iter:  16  23:09:53  -7.25  -5.02  -629.577727    2      1      
iter:  17  23:12:25  -7.46  -5.11  -629.577800    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243029, -43.709854, 0.097443) |e|*Ang

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

Kinetic:       +211.363384
Potential:     -418.523069
External:        +0.000000
XC:            -434.214388
Entropy (-ST):   -1.300490
Local:          +12.446518
--------------------------
Free energy:   -630.228045
Extrapolated:  -629.577800

Fermi level: -4.76658

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.68728    0.06923
  0   316     -4.63818    0.04819
  0   317     -4.56131    0.02528
  0   318     -4.51922    0.01727

  1   315     -4.86932    0.32729
  1   316     -4.86039    0.31943
  1   317     -4.81423    0.27419
  1   318     -4.77771    0.23458



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.76945
  1 Mo    0.00000   -0.00852   -3.09247
  2 Mo    0.00000    0.00002    2.37010
  3 O     2.47660    0.00097   -0.42916
  4 O    -2.47660    0.00097   -0.42916
  5 O    -0.00000    0.00329    2.37962
  6 O     0.00000   -0.00064   -3.05684
  7 Mo    0.00000   -0.19257    0.14553
  8 Mo    0.00000    0.00007   -0.73566
  9 O     2.62707    0.02568   -0.21518
 10 O    -2.62707    0.02568   -0.21518
 11 O    -0.00000    0.00655    2.34297
 12 O    -0.00000    0.01470    0.03213
 13 Mo    0.00000   -0.05502   -0.03745
 14 Mo   -0.00000    0.02519   -0.01001
 15 O     0.00961    0.00665    0.02441
 16 O    -0.00961    0.00665    0.02441
 17 O     0.00000   -0.01658    0.31052
 18 O    -0.00000    0.00411    0.01469
 19 Mo   -0.00000    0.01737    0.03659
 20 Mo   -0.00000    0.15166   -0.48286
 21 O    -0.16568    0.11927    0.18432
 22 O     0.16568    0.11927    0.18432
 23 O     0.00000   -0.03783    0.01508
 24 O     0.00000   -0.00248    0.76636
 25 Mo   -0.00000    0.00322   -3.09242
 26 Mo    0.00000   -0.00338    2.36284
 27 O     2.47543   -0.00081   -0.42943
 28 O    -2.47543   -0.00081   -0.42943
 29 O    -0.00000    0.00918    2.37180
 30 O     0.00000   -0.00720   -3.02255
 31 Mo   -0.00000    0.20809    0.14493
 32 Mo    0.00000   -0.01355   -0.59329
 33 O     2.62603   -0.02078   -0.21575
 34 O    -2.62603   -0.02078   -0.21575
 35 O    -0.00000    0.06601    2.30538
 36 O     0.00000   -0.01618    0.04175
 37 Mo   -0.00000    0.05595   -0.03327
 38 Mo    0.00000   -0.00662   -0.00550
 39 O    -0.00267   -0.00813    0.01640
 40 O     0.00267   -0.00813    0.01640
 41 O    -0.00000    0.05110   -0.02266
 42 O     0.00000   -0.00551    0.01400
 43 Mo    0.00000   -0.02879   -0.04175
 44 Mo    0.00000   -0.01893   -0.08330
 45 O    -0.00607   -0.03916   -0.06333
 46 O     0.00607   -0.03916   -0.06333
 47 O     0.00000   -0.01932    0.03915
 48 O    -0.00000    0.00315    0.76594
 49 Mo    0.00000   -0.00128   -3.08453
 50 Mo   -0.00000    0.00310    2.36401
 51 O     2.46468    0.00021   -0.43092
 52 O    -2.46468    0.00021   -0.43092
 53 O     0.00000   -0.00268    2.37148
 54 O    -0.00000    0.00548   -3.02495
 55 Mo   -0.00000    0.00250    0.38448
 56 Mo   -0.00000    0.00925   -0.59712
 57 O     2.61133    0.00290   -0.24381
 58 O    -2.61133    0.00290   -0.24381
 59 O     0.00000   -0.06155    2.31874
 60 O     0.00000   -0.00346    0.02246
 61 Mo    0.00000   -0.03114    0.01045
 62 Mo    0.00000   -0.03299   -0.01169
 63 O     0.00285   -0.01462    0.00096
 64 O    -0.00285   -0.01462    0.00096
 65 O    -0.00000    0.01428   -0.04094
 66 O    -0.00000    0.01026    0.03257
 67 Mo   -0.00000    0.02391   -0.02369
 68 Mo    0.00000   -0.06927    0.08872
 69 O     0.01348    0.01714    0.00830
 70 O    -0.01348    0.01714    0.00830
 71 O     0.00000   -0.03361   -0.00573
 72 N    -0.00000    0.26912    0.06343
 73 N     0.00000   -0.49915    0.06141

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.964792   24.859905    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.793322   25.603560    ( 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  23:21:43  -3.54   +inf  -629.580985    2      1      
iter:   2  23:24:13  -3.45  -3.02  -629.985073    3      1      
iter:   3  23:26:43  -3.72  -2.32  -629.575013    3      1      
iter:   4  23:29:12  -4.45  -3.85  -629.574713    3      1      
iter:   5  23:31:43  -4.84  -4.13  -629.574445    2      1      
iter:   6  23:34:13  -5.03  -4.38  -629.574399    2      1      
iter:   7  23:36:43  -5.41  -4.34  -629.574439    2      1      
iter:   8  23:39:13  -5.80  -4.60  -629.574580    2      1      
iter:   9  23:41:44  -5.84  -4.56  -629.573908    2      1      
iter:  10  23:44:15  -6.41  -4.12  -629.574594    2      1      
iter:  11  23:46:45  -6.74  -4.61  -629.574434    2      1      
iter:  12  23:49:15  -6.96  -4.89  -629.574342    2      1      
iter:  13  23:51:46  -7.23  -4.82  -629.574411    2      1      
iter:  14  23:54:17  -7.30  -5.10  -629.574433    2      1      
iter:  15  23:56:48  -7.58  -5.13  -629.574514    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243031, -43.710180, 0.099013) |e|*Ang

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

Kinetic:       +211.450064
Potential:     -418.592305
External:        +0.000000
XC:            -434.229525
Entropy (-ST):   -1.300381
Local:          +12.447443
--------------------------
Free energy:   -630.224704
Extrapolated:  -629.574514

Fermi level: -4.76525

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.68606    0.06928
  0   316     -4.63672    0.04814
  0   317     -4.55996    0.02528
  0   318     -4.51790    0.01727

  1   315     -4.86794    0.32725
  1   316     -4.85915    0.31951
  1   317     -4.81297    0.27426
  1   318     -4.77627    0.23445



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.76984
  1 Mo    0.00000   -0.00854   -3.09304
  2 Mo    0.00000    0.00002    2.36969
  3 O     2.47635    0.00096   -0.42935
  4 O    -2.47635    0.00096   -0.42935
  5 O    -0.00000    0.00329    2.37963
  6 O     0.00000   -0.00064   -3.05685
  7 Mo    0.00000   -0.19259    0.14577
  8 Mo    0.00000    0.00007   -0.73606
  9 O     2.62703    0.02567   -0.21541
 10 O    -2.62703    0.02567   -0.21541
 11 O    -0.00000    0.00656    2.34311
 12 O    -0.00000    0.01465    0.03242
 13 Mo    0.00000   -0.05539   -0.03766
 14 Mo   -0.00000    0.02518   -0.01028
 15 O     0.00967    0.00664    0.02435
 16 O    -0.00967    0.00664    0.02435
 17 O     0.00000   -0.01706    0.31443
 18 O    -0.00000    0.00409    0.01507
 19 Mo   -0.00000    0.01759    0.03558
 20 Mo   -0.00000    0.15246   -0.49299
 21 O    -0.16598    0.12034    0.18434
 22 O     0.16598    0.12034    0.18434
 23 O     0.00000   -0.03728    0.01540
 24 O     0.00000   -0.00247    0.76674
 25 Mo   -0.00000    0.00325   -3.09299
 26 Mo    0.00000   -0.00339    2.36241
 27 O     2.47518   -0.00079   -0.42962
 28 O    -2.47518   -0.00079   -0.42962
 29 O    -0.00000    0.00917    2.37178
 30 O     0.00000   -0.00717   -3.02263
 31 Mo   -0.00000    0.20811    0.14516
 32 Mo    0.00000   -0.01353   -0.59363
 33 O     2.62599   -0.02077   -0.21597
 34 O    -2.62599   -0.02077   -0.21597
 35 O    -0.00000    0.06607    2.30551
 36 O     0.00000   -0.01634    0.04198
 37 Mo   -0.00000    0.05682   -0.03418
 38 Mo    0.00000   -0.00656   -0.00616
 39 O    -0.00261   -0.00811    0.01633
 40 O     0.00261   -0.00811    0.01633
 41 O    -0.00000    0.05136   -0.02298
 42 O     0.00000   -0.00592    0.01453
 43 Mo    0.00000   -0.02902   -0.04206
 44 Mo    0.00000   -0.01988   -0.08198
 45 O    -0.00722   -0.04063   -0.06264
 46 O     0.00722   -0.04063   -0.06264
 47 O     0.00000   -0.02003    0.03965
 48 O    -0.00000    0.00314    0.76632
 49 Mo    0.00000   -0.00129   -3.08509
 50 Mo   -0.00000    0.00311    2.36358
 51 O     2.46442    0.00021   -0.43112
 52 O    -2.46442    0.00021   -0.43112
 53 O     0.00000   -0.00268    2.37146
 54 O    -0.00000    0.00544   -3.02505
 55 Mo   -0.00000    0.00250    0.38483
 56 Mo   -0.00000    0.00923   -0.59737
 57 O     2.61127    0.00289   -0.24401
 58 O    -2.61127    0.00289   -0.24401
 59 O     0.00000   -0.06161    2.31885
 60 O     0.00000   -0.00325    0.02260
 61 Mo    0.00000   -0.03144    0.01030
 62 Mo    0.00000   -0.03306   -0.01221
 63 O     0.00278   -0.01461    0.00073
 64 O    -0.00278   -0.01461    0.00073
 65 O    -0.00000    0.01461   -0.04087
 66 O    -0.00000    0.01080    0.03289
 67 Mo   -0.00000    0.02419   -0.02493
 68 Mo    0.00000   -0.07003    0.08735
 69 O     0.01387    0.01715    0.00779
 70 O    -0.01387    0.01715    0.00779
 71 O     0.00000   -0.03353   -0.00589
 72 N    -0.00000    0.19866    0.04077
 73 N     0.00000   -0.42239    0.06777

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.967690   24.867244    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.812666   25.592496    ( 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  00:09:22  -2.86   +inf  -629.576423    3      1      
iter:   2  00:11:54  -3.11  -2.91  -630.158433    3      1      
iter:   3  00:14:25  -3.46  -2.24  -629.568404    3      1      
iter:   4  00:16:54  -4.03  -3.34  -629.566083    3      1      
iter:   5  00:19:25  -4.31  -3.94  -629.564767    3      1      
iter:   6  00:21:55  -4.51  -3.94  -629.564406    3      1      
iter:   7  00:24:26  -4.91  -3.93  -629.565392    3      1      
iter:   8  00:26:56  -5.21  -4.22  -629.564572    2      1      
iter:   9  00:29:27  -5.51  -3.96  -629.566808    3      1      
iter:  10  00:31:58  -5.67  -3.75  -629.565441    3      1      
iter:  11  00:34:29  -6.01  -4.48  -629.565403    2      1      
iter:  12  00:36:59  -6.34  -4.50  -629.565310    2      1      
iter:  13  00:39:29  -6.55  -4.67  -629.565198    2      1      
iter:  14  00:41:59  -6.79  -4.83  -629.565415    2      1      
iter:  15  00:44:30  -6.79  -4.55  -629.564998    2      1      
iter:  16  00:46:59  -7.31  -4.42  -629.565281    2      1      
iter:  17  00:49:30  -7.63  -4.87  -629.565233    2      1      

Converged after 17 iterations.

Dipole moment: (-59.242985, -43.710429, 0.100667) |e|*Ang

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

Kinetic:       +211.422128
Potential:     -418.568663
External:        +0.000000
XC:            -434.216327
Entropy (-ST):   -1.300626
Local:          +12.447942
--------------------------
Free energy:   -630.215546
Extrapolated:  -629.565233

Fermi level: -4.76342

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.68413    0.06923
  0   316     -4.63520    0.04826
  0   317     -4.55827    0.02531
  0   318     -4.51621    0.01730

  1   315     -4.86632    0.32743
  1   316     -4.85695    0.31918
  1   317     -4.81108    0.27420
  1   318     -4.77458    0.23461



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.76945
  1 Mo    0.00000   -0.00864   -3.09250
  2 Mo    0.00000    0.00001    2.37016
  3 O     2.47712    0.00096   -0.42913
  4 O    -2.47712    0.00096   -0.42913
  5 O    -0.00000    0.00330    2.37984
  6 O     0.00000   -0.00066   -3.05635
  7 Mo    0.00000   -0.19257    0.14657
  8 Mo    0.00000    0.00002   -0.73561
  9 O     2.62735    0.02567   -0.21502
 10 O    -2.62735    0.02567   -0.21502
 11 O    -0.00000    0.00656    2.34352
 12 O    -0.00000    0.01446    0.03341
 13 Mo    0.00000   -0.05554   -0.03620
 14 Mo   -0.00000    0.02508   -0.01026
 15 O     0.00949    0.00671    0.02491
 16 O    -0.00949    0.00671    0.02491
 17 O     0.00000   -0.01249    0.32234
 18 O    -0.00000    0.00415    0.01450
 19 Mo   -0.00000    0.01828    0.03755
 20 Mo   -0.00000    0.13056   -0.51871
 21 O    -0.16994    0.12269    0.18729
 22 O     0.16994    0.12269    0.18729
 23 O     0.00000   -0.03726    0.01494
 24 O     0.00000   -0.00247    0.76630
 25 Mo   -0.00000    0.00334   -3.09241
 26 Mo    0.00000   -0.00337    2.36293
 27 O     2.47593   -0.00080   -0.42942
 28 O    -2.47593   -0.00080   -0.42942
 29 O    -0.00000    0.00913    2.37182
 30 O     0.00000   -0.00719   -3.02210
 31 Mo   -0.00000    0.20811    0.14594
 32 Mo    0.00000   -0.01353   -0.59300
 33 O     2.62621   -0.02080   -0.21563
 34 O    -2.62621   -0.02080   -0.21563
 35 O    -0.00000    0.06603    2.30593
 36 O     0.00000   -0.01634    0.04232
 37 Mo   -0.00000    0.05918   -0.03682
 38 Mo    0.00000   -0.00643   -0.00586
 39 O    -0.00261   -0.00814    0.01707
 40 O     0.00261   -0.00814    0.01707
 41 O    -0.00000    0.05165   -0.02182
 42 O     0.00000   -0.00609    0.01497
 43 Mo    0.00000   -0.02907   -0.04098
 44 Mo    0.00000   -0.01811   -0.08460
 45 O    -0.01362   -0.04435   -0.05894
 46 O     0.01362   -0.04435   -0.05894
 47 O     0.00000   -0.01940    0.03944
 48 O    -0.00000    0.00314    0.76585
 49 Mo    0.00000   -0.00123   -3.08455
 50 Mo   -0.00000    0.00310    2.36411
 51 O     2.46520    0.00021   -0.43092
 52 O    -2.46520    0.00021   -0.43092
 53 O     0.00000   -0.00268    2.37170
 54 O    -0.00000    0.00544   -3.02456
 55 Mo   -0.00000    0.00251    0.38557
 56 Mo   -0.00000    0.00931   -0.59699
 57 O     2.61159    0.00292   -0.24362
 58 O    -2.61159    0.00292   -0.24362
 59 O     0.00000   -0.06157    2.31922
 60 O     0.00000   -0.00248    0.02317
 61 Mo    0.00000   -0.03263    0.01118
 62 Mo    0.00000   -0.03313   -0.01174
 63 O     0.00251   -0.01464    0.00118
 64 O    -0.00251   -0.01464    0.00118
 65 O    -0.00000    0.01385   -0.04159
 66 O    -0.00000    0.01097    0.03303
 67 Mo   -0.00000    0.02434   -0.02375
 68 Mo    0.00000   -0.07042    0.08571
 69 O     0.01352    0.01755    0.00758
 70 O    -0.01352    0.01755    0.00758
 71 O     0.00000   -0.03431   -0.00636
 72 N    -0.00000    0.27617    0.08168
 73 N     0.00000   -0.47819    0.12570

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.976034   24.880271    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.848174   25.574079    ( 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  00:59:13  -2.35   +inf  -629.562918    3      1      
iter:   2  01:01:43  -2.99  -3.07  -629.723867    3      1      
iter:   3  01:04:13  -3.39  -2.44  -629.562279    3      1      
iter:   4  01:06:44  -3.76  -3.11  -629.551096    3      1      
iter:   5  01:09:15  -3.97  -3.74  -629.548714    3      1      
iter:   6  01:11:46  -4.15  -3.68  -629.549135    3      1      
iter:   7  01:14:15  -4.65  -3.90  -629.548992    2      1      
iter:   8  01:16:46  -4.76  -3.83  -629.550312    3      1      
iter:   9  01:19:17  -5.06  -3.99  -629.549707    3      1      
iter:  10  01:21:47  -5.38  -4.14  -629.549741    3      1      
iter:  11  01:24:17  -5.74  -4.08  -629.550244    3      1      
iter:  12  01:26:48  -5.86  -4.09  -629.549476    2      1      
iter:  13  01:29:18  -6.13  -4.53  -629.549570    2      1      
iter:  14  01:31:49  -6.51  -4.64  -629.549432    2      1      
iter:  15  01:34:19  -6.51  -4.51  -629.549693    2      1      
iter:  16  01:36:50  -7.07  -4.71  -629.549513    2      1      
iter:  17  01:39:20  -7.18  -4.63  -629.549522    2      1      
iter:  18  01:41:51  -7.39  -4.82  -629.549628    2      1      
iter:  19  01:44:23  -7.60  -5.09  -629.549597    2      1      

Converged after 19 iterations.

Dipole moment: (-59.242966, -43.710052, 0.103284) |e|*Ang

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

Kinetic:       +211.271648
Potential:     -418.440939
External:        +0.000000
XC:            -434.174993
Entropy (-ST):   -1.300772
Local:          +12.445072
--------------------------
Free energy:   -630.199983
Extrapolated:  -629.549597

Fermi level: -4.76081

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.68152    0.06923
  0   316     -4.63261    0.04827
  0   317     -4.55570    0.02532
  0   318     -4.51343    0.01727

  1   315     -4.86364    0.32737
  1   316     -4.85409    0.31895
  1   317     -4.80857    0.27430
  1   318     -4.77186    0.23448



Forces in eV/Ang:
  0 O    -0.00000    0.00064    0.76907
  1 Mo    0.00000   -0.00882   -3.09212
  2 Mo    0.00000   -0.00001    2.37041
  3 O     2.47721    0.00096   -0.42920
  4 O    -2.47721    0.00096   -0.42920
  5 O    -0.00000    0.00330    2.38058
  6 O     0.00000   -0.00069   -3.05629
  7 Mo    0.00000   -0.19246    0.14623
  8 Mo    0.00000   -0.00004   -0.73594
  9 O     2.62723    0.02569   -0.21473
 10 O    -2.62723    0.02569   -0.21473
 11 O    -0.00000    0.00659    2.34358
 12 O    -0.00000    0.01411    0.03519
 13 Mo    0.00000   -0.05600   -0.03515
 14 Mo   -0.00000    0.02485   -0.01027
 15 O     0.00922    0.00696    0.02513
 16 O    -0.00922    0.00696    0.02513
 17 O     0.00000   -0.00661    0.33368
 18 O    -0.00000    0.00418    0.01413
 19 Mo   -0.00000    0.01928    0.03792
 20 Mo   -0.00000    0.10419   -0.55977
 21 O    -0.17571    0.12732    0.19212
 22 O     0.17571    0.12732    0.19212
 23 O     0.00000   -0.03671    0.01370
 24 O     0.00000   -0.00244    0.76585
 25 Mo   -0.00000    0.00350   -3.09195
 26 Mo    0.00000   -0.00336    2.36318
 27 O     2.47599   -0.00079   -0.42951
 28 O    -2.47599   -0.00079   -0.42951
 29 O    -0.00000    0.00902    2.37227
 30 O     0.00000   -0.00718   -3.02205
 31 Mo   -0.00000    0.20805    0.14557
 32 Mo    0.00000   -0.01356   -0.59297
 33 O     2.62593   -0.02086   -0.21540
 34 O    -2.62593   -0.02086   -0.21540
 35 O    -0.00000    0.06603    2.30569
 36 O     0.00000   -0.01649    0.04318
 37 Mo   -0.00000    0.06340   -0.04227
 38 Mo    0.00000   -0.00614   -0.00646
 39 O    -0.00253   -0.00834    0.01753
 40 O     0.00253   -0.00834    0.01753
 41 O    -0.00000    0.05243   -0.02232
 42 O     0.00000   -0.00696    0.01640
 43 Mo    0.00000   -0.02923   -0.04114
 44 Mo    0.00000   -0.01612   -0.08221
 45 O    -0.02362   -0.05096   -0.05270
 46 O     0.02362   -0.05096   -0.05270
 47 O     0.00000   -0.02042    0.03923
 48 O    -0.00000    0.00311    0.76533
 49 Mo    0.00000   -0.00116   -3.08417
 50 Mo   -0.00000    0.00311    2.36437
 51 O     2.46529    0.00021   -0.43100
 52 O    -2.46529    0.00021   -0.43100
 53 O     0.00000   -0.00266    2.37240
 54 O    -0.00000    0.00539   -3.02459
 55 Mo   -0.00000    0.00251    0.38533
 56 Mo   -0.00000    0.00945   -0.59733
 57 O     2.61150    0.00296   -0.24335
 58 O    -2.61150    0.00296   -0.24335
 59 O     0.00000   -0.06156    2.31889
 60 O     0.00000   -0.00109    0.02422
 61 Mo    0.00000   -0.03501    0.01211
 62 Mo    0.00000   -0.03327   -0.01195
 63 O     0.00221   -0.01465    0.00123
 64 O    -0.00221   -0.01465    0.00123
 65 O    -0.00000    0.01275   -0.04411
 66 O    -0.00000    0.01195    0.03376
 67 Mo   -0.00000    0.02479   -0.02564
 68 Mo    0.00000   -0.07171    0.08499
 69 O     0.01359    0.01809    0.00711
 70 O    -0.01359    0.01809    0.00711
 71 O     0.00000   -0.03411   -0.00705
 72 N    -0.00000    0.44224    0.17186
 73 N     0.00000   -0.60588    0.00355

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.983603   24.893991    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.883288   25.554921    ( 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  01:54:14  -2.33   +inf  -629.551182    3      1      
iter:   2  01:56:45  -2.95  -3.02  -629.777168    3      1      
iter:   3  01:59:14  -3.35  -2.37  -629.545984    3      1      
iter:   4  02:01:45  -3.72  -3.09  -629.535494    3      1      
iter:   5  02:04:16  -3.96  -3.68  -629.532452    3      1      
iter:   6  02:06:47  -4.10  -3.59  -629.532723    3      1      
iter:   7  02:09:18  -4.57  -3.83  -629.532741    2      1      
iter:   8  02:11:47  -4.71  -3.79  -629.533701    2      1      
iter:   9  02:14:17  -4.96  -4.16  -629.533746    3      1      
iter:  10  02:16:48  -5.30  -4.08  -629.533279    3      1      
iter:  11  02:19:18  -5.60  -3.95  -629.534358    3      1      
iter:  12  02:21:48  -5.82  -3.94  -629.533148    2      1      
iter:  13  02:24:18  -5.99  -4.40  -629.533375    2      1      
iter:  14  02:26:47  -6.40  -4.66  -629.533181    2      1      
iter:  15  02:29:17  -6.61  -4.45  -629.533388    2      1      
iter:  16  02:31:48  -6.96  -4.87  -629.533333    2      1      
iter:  17  02:34:17  -7.08  -4.66  -629.533295    2      1      
iter:  18  02:36:47  -7.46  -4.81  -629.533399    2      1      

Converged after 18 iterations.

Dipole moment: (-59.242903, -43.708944, 0.105125) |e|*Ang

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

Kinetic:       +210.987640
Potential:     -418.208159
External:        +0.000000
XC:            -434.103701
Entropy (-ST):   -1.300948
Local:          +12.441295
--------------------------
Free energy:   -630.183873
Extrapolated:  -629.533399

Fermi level: -4.75898

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.67981    0.06929
  0   316     -4.63058    0.04819
  0   317     -4.55391    0.02533
  0   318     -4.51155    0.01726

  1   315     -4.86170    0.32727
  1   316     -4.85209    0.31879
  1   317     -4.80684    0.27440
  1   318     -4.76977    0.23419



Forces in eV/Ang:
  0 O    -0.00000    0.00065    0.76961
  1 Mo    0.00000   -0.00900   -3.09160
  2 Mo    0.00000   -0.00003    2.37081
  3 O     2.47686    0.00095   -0.42916
  4 O    -2.47686    0.00095   -0.42916
  5 O    -0.00000    0.00331    2.38034
  6 O     0.00000   -0.00072   -3.05669
  7 Mo    0.00000   -0.19244    0.14565
  8 Mo    0.00000   -0.00012   -0.73684
  9 O     2.62728    0.02571   -0.21497
 10 O    -2.62728    0.02571   -0.21497
 11 O    -0.00000    0.00660    2.34358
 12 O    -0.00000    0.01367    0.03658
 13 Mo    0.00000   -0.05609   -0.03364
 14 Mo   -0.00000    0.02459   -0.01069
 15 O     0.00911    0.00720    0.02523
 16 O    -0.00911    0.00720    0.02523
 17 O     0.00000   -0.00002    0.34525
 18 O    -0.00000    0.00421    0.01386
 19 Mo   -0.00000    0.02011    0.03835
 20 Mo   -0.00000    0.07476   -0.60363
 21 O    -0.18170    0.13204    0.19520
 22 O     0.18170    0.13204    0.19520
 23 O     0.00000   -0.03642    0.01166
 24 O     0.00000   -0.00243    0.76633
 25 Mo   -0.00000    0.00367   -3.09135
 26 Mo    0.00000   -0.00335    2.36359
 27 O     2.47562   -0.00078   -0.42948
 28 O    -2.47562   -0.00078   -0.42948
 29 O    -0.00000    0.00891    2.37177
 30 O     0.00000   -0.00717   -3.02247
 31 Mo   -0.00000    0.20807    0.14496
 32 Mo    0.00000   -0.01358   -0.59356
 33 O     2.62577   -0.02091   -0.21571
 34 O    -2.62577   -0.02091   -0.21571
 35 O    -0.00000    0.06602    2.30552
 36 O     0.00000   -0.01658    0.04367
 37 Mo   -0.00000    0.06745   -0.04812
 38 Mo    0.00000   -0.00588   -0.00752
 39 O    -0.00229   -0.00854    0.01785
 40 O     0.00229   -0.00854    0.01785
 41 O    -0.00000    0.05287   -0.02196
 42 O     0.00000   -0.00762    0.01780
 43 Mo    0.00000   -0.02904   -0.04149
 44 Mo    0.00000   -0.01343   -0.08172
 45 O    -0.03383   -0.05791   -0.04895
 46 O     0.03383   -0.05791   -0.04895
 47 O     0.00000   -0.02086    0.03769
 48 O    -0.00000    0.00311    0.76574
 49 Mo    0.00000   -0.00108   -3.08362
 50 Mo   -0.00000    0.00311    2.36479
 51 O     2.46494    0.00021   -0.43098
 52 O    -2.46494    0.00021   -0.43098
 53 O     0.00000   -0.00263    2.37220
 54 O    -0.00000    0.00533   -3.02508
 55 Mo   -0.00000    0.00251    0.38480
 56 Mo   -0.00000    0.00960   -0.59829
 57 O     2.61153    0.00300   -0.24357
 58 O    -2.61153    0.00300   -0.24357
 59 O     0.00000   -0.06155    2.31863
 60 O     0.00000    0.00032    0.02497
 61 Mo    0.00000   -0.03768    0.01282
 62 Mo    0.00000   -0.03336   -0.01260
 63 O     0.00212   -0.01466    0.00122
 64 O    -0.00212   -0.01466    0.00122
 65 O    -0.00000    0.01180   -0.04601
 66 O    -0.00000    0.01285    0.03450
 67 Mo   -0.00000    0.02489   -0.02709
 68 Mo    0.00000   -0.07290    0.08258
 69 O     0.01389    0.01881    0.00483
 70 O    -0.01389    0.01881    0.00483
 71 O     0.00000   -0.03413   -0.00890
 72 N    -0.00000    0.68954    0.23677
 73 N     0.00000   -0.82610   -0.12571

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.990719   24.907954    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.918607   25.536145    ( 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  02:42:15  -2.33   +inf  -629.541090    4      1      
iter:   2  02:44:43  -2.92  -2.93  -629.773355    4      1      
iter:   3  02:47:13  -3.28  -2.37  -629.553403    3      1      
iter:   4  02:49:42  -3.67  -2.85  -629.516143    3      1      
iter:   5  02:52:12  -3.92  -3.61  -629.512205    3      1      
iter:   6  02:54:43  -4.00  -3.54  -629.511857    3      1      
iter:   7  02:57:12  -4.42  -3.75  -629.511766    3      1      
iter:   8  02:59:43  -4.62  -3.68  -629.513094    3      1      
iter:   9  03:02:13  -4.95  -3.94  -629.512713    3      1      
iter:  10  03:04:43  -5.19  -3.97  -629.512411    3      1      
iter:  11  03:07:14  -5.49  -3.95  -629.513626    2      1      
iter:  12  03:09:44  -5.74  -3.87  -629.512496    2      1      
iter:  13  03:12:14  -5.77  -4.45  -629.512612    2      1      
iter:  14  03:14:45  -6.11  -4.47  -629.512262    2      1      
iter:  15  03:17:14  -6.68  -4.37  -629.512503    2      1      
iter:  16  03:19:44  -6.90  -4.66  -629.512443    2      1      
iter:  17  03:22:15  -7.02  -4.61  -629.512345    2      1      
iter:  18  03:24:46  -7.16  -4.61  -629.512546    2      1      
iter:  19  03:27:17  -7.52  -4.95  -629.512531    2      1      

Converged after 19 iterations.

Dipole moment: (-59.242896, -43.706167, 0.103212) |e|*Ang

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

Kinetic:       +210.305780
Potential:     -417.650195
External:        +0.000000
XC:            -433.955482
Entropy (-ST):   -1.301387
Local:          +12.438059
--------------------------
Free energy:   -630.163225
Extrapolated:  -629.512531

Fermi level: -4.76090

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.68174    0.06930
  0   316     -4.63252    0.04820
  0   317     -4.55588    0.02534
  0   318     -4.51341    0.01725

  1   315     -4.86360    0.32726
  1   316     -4.85368    0.31851
  1   317     -4.80876    0.27441
  1   318     -4.77157    0.23407



Forces in eV/Ang:
  0 O    -0.00000    0.00066    0.76970
  1 Mo    0.00000   -0.00922   -3.09189
  2 Mo    0.00000   -0.00005    2.37056
  3 O     2.47691    0.00094   -0.42918
  4 O    -2.47691    0.00094   -0.42918
  5 O    -0.00000    0.00331    2.38052
  6 O     0.00000   -0.00073   -3.05654
  7 Mo    0.00000   -0.19243    0.14567
  8 Mo    0.00000   -0.00023   -0.73715
  9 O     2.62734    0.02567   -0.21491
 10 O    -2.62734    0.02567   -0.21491
 11 O    -0.00000    0.00662    2.34390
 12 O    -0.00000    0.01313    0.03843
 13 Mo    0.00000   -0.05588   -0.03216
 14 Mo   -0.00000    0.02431   -0.01103
 15 O     0.00908    0.00741    0.02544
 16 O    -0.00908    0.00741    0.02544
 17 O    -0.00000    0.00672    0.35430
 18 O    -0.00000    0.00426    0.01327
 19 Mo   -0.00000    0.02114    0.04186
 20 Mo   -0.00000    0.04828   -0.63548
 21 O    -0.18798    0.13634    0.19906
 22 O     0.18798    0.13634    0.19906
 23 O     0.00000   -0.03645    0.00883
 24 O     0.00000   -0.00243    0.76634
 25 Mo   -0.00000    0.00388   -3.09154
 26 Mo    0.00000   -0.00333    2.36337
 27 O     2.47564   -0.00077   -0.42952
 28 O    -2.47564   -0.00077   -0.42952
 29 O    -0.00000    0.00880    2.37172
 30 O     0.00000   -0.00719   -3.02232
 31 Mo   -0.00000    0.20808    0.14492
 32 Mo    0.00000   -0.01359   -0.59371
 33 O     2.62559   -0.02092   -0.21573
 34 O    -2.62559   -0.02092   -0.21573
 35 O    -0.00000    0.06602    2.30574
 36 O     0.00000   -0.01671    0.04439
 37 Mo   -0.00000    0.07121   -0.05427
 38 Mo    0.00000   -0.00562   -0.00824
 39 O    -0.00198   -0.00868    0.01825
 40 O     0.00198   -0.00868    0.01825
 41 O    -0.00000    0.05347   -0.02174
 42 O     0.00000   -0.00799    0.01879
 43 Mo    0.00000   -0.02877   -0.03881
 44 Mo    0.00000   -0.01138   -0.07426
 45 O    -0.04347   -0.06416   -0.04585
 46 O     0.04347   -0.06416   -0.04585
 47 O     0.00000   -0.02024    0.03596
 48 O    -0.00000    0.00311    0.76568
 49 Mo    0.00000   -0.00099   -3.08388
 50 Mo   -0.00000    0.00311    2.36457
 51 O     2.46500    0.00021   -0.43102
 52 O    -2.46500    0.00021   -0.43102
 53 O     0.00000   -0.00261    2.37248
 54 O    -0.00000    0.00529   -3.02501
 55 Mo   -0.00000    0.00253    0.38485
 56 Mo   -0.00000    0.00977   -0.59884
 57 O     2.61155    0.00305   -0.24352
 58 O    -2.61155    0.00305   -0.24352
 59 O     0.00000   -0.06153    2.31876
 60 O     0.00000    0.00188    0.02599
 61 Mo    0.00000   -0.04078    0.01357
 62 Mo    0.00000   -0.03343   -0.01322
 63 O     0.00195   -0.01468    0.00132
 64 O    -0.00195   -0.01468    0.00132
 65 O    -0.00000    0.01060   -0.04803
 66 O    -0.00000    0.01356    0.03524
 67 Mo   -0.00000    0.02461   -0.02461
 68 Mo    0.00000   -0.07471    0.08334
 69 O     0.01392    0.01977    0.00266
 70 O    -0.01392    0.01977    0.00266
 71 O     0.00000   -0.03510   -0.01057
 72 N    -0.00000    1.12542    0.47258
 73 N     0.00000   -1.31916   -0.37099

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.993555   24.927678    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.952768   25.515336    ( 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  03:39:27  -2.24   +inf  -629.532308    4      1      
iter:   2  03:41:57  -2.77  -2.82  -630.039040    4      1      
iter:   3  03:44:27  -3.14  -2.21  -629.531909    3      1      
iter:   4  03:46:57  -3.51  -2.81  -629.491156    3      1      
iter:   5  03:49:28  -3.83  -3.51  -629.486376    3      1      
iter:   6  03:51:59  -3.92  -3.54  -629.485733    3      1      
iter:   7  03:54:29  -4.27  -3.74  -629.485659    3      1      
iter:   8  03:57:00  -4.53  -3.64  -629.486861    2      1      
iter:   9  03:59:30  -4.84  -3.97  -629.486585    3      1      
iter:  10  04:02:01  -5.04  -3.95  -629.486263    3      1      
iter:  11  04:04:32  -5.34  -3.84  -629.487706    2      1      
iter:  12  04:07:03  -5.70  -3.84  -629.486614    2      1      
iter:  13  04:09:33  -5.67  -4.23  -629.486650    2      1      
iter:  14  04:12:03  -5.83  -4.26  -629.486046    2      1      
iter:  15  04:14:33  -6.49  -4.18  -629.486318    2      1      
iter:  16  04:17:02  -6.60  -4.55  -629.486284    2      1      
iter:  17  04:19:31  -6.79  -4.40  -629.486143    2      1      
iter:  18  04:22:01  -6.77  -4.34  -629.486504    2      1      
iter:  19  04:24:32  -7.15  -4.86  -629.486511    2      1      
iter:  20  04:26:59  -7.16  -4.87  -629.486605    2      1      
iter:  21  04:29:26  -7.24  -4.63  -629.486350    2      1      
iter:  22  04:31:53  -7.83  -4.76  -629.486459    2      1      

Converged after 22 iterations.

Dipole moment: (-59.242881, -43.703789, 0.102725) |e|*Ang

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

Kinetic:       +209.592353
Potential:     -417.063595
External:        +0.000000
XC:            -433.798267
Entropy (-ST):   -1.302083
Local:          +12.434092
--------------------------
Free energy:   -630.137501
Extrapolated:  -629.486459

Fermi level: -4.76139

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.68223    0.06930
  0   316     -4.63317    0.04826
  0   317     -4.55645    0.02536
  0   318     -4.51392    0.01726

  1   315     -4.86416    0.32732
  1   316     -4.85366    0.31804
  1   317     -4.80922    0.27438
  1   318     -4.77194    0.23394



Forces in eV/Ang:
  0 O    -0.00000    0.00069    0.76956
  1 Mo    0.00000   -0.00947   -3.09231
  2 Mo    0.00000   -0.00007    2.37034
  3 O     2.47710    0.00093   -0.42905
  4 O    -2.47710    0.00093   -0.42905
  5 O    -0.00000    0.00332    2.38089
  6 O     0.00000   -0.00077   -3.05638
  7 Mo    0.00000   -0.19251    0.14611
  8 Mo    0.00000   -0.00038   -0.73703
  9 O     2.62764    0.02555   -0.21468
 10 O    -2.62764    0.02555   -0.21468
 11 O    -0.00000    0.00664    2.34407
 12 O    -0.00000    0.01240    0.04063
 13 Mo    0.00000   -0.05509   -0.03000
 14 Mo   -0.00000    0.02394   -0.01198
 15 O     0.00913    0.00769    0.02535
 16 O    -0.00913    0.00769    0.02535
 17 O    -0.00000    0.01537    0.36420
 18 O    -0.00000    0.00426    0.01248
 19 Mo   -0.00000    0.02209    0.04740
 20 Mo   -0.00000    0.01174   -0.68060
 21 O    -0.19564    0.14157    0.20498
 22 O     0.19564    0.14157    0.20498
 23 O     0.00000   -0.03615    0.00670
 24 O     0.00000   -0.00244    0.76614
 25 Mo   -0.00000    0.00406   -3.09185
 26 Mo    0.00000   -0.00329    2.36318
 27 O     2.47581   -0.00075   -0.42942
 28 O    -2.47581   -0.00075   -0.42942
 29 O    -0.00000    0.00867    2.37181
 30 O     0.00000   -0.00721   -3.02215
 31 Mo   -0.00000    0.20819    0.14532
 32 Mo    0.00000   -0.01364   -0.59337
 33 O     2.62555   -0.02089   -0.21559
 34 O    -2.62555   -0.02089   -0.21559
 35 O    -0.00000    0.06597    2.30579
 36 O     0.00000   -0.01686    0.04513
 37 Mo   -0.00000    0.07572   -0.06207
 38 Mo    0.00000   -0.00536   -0.00975
 39 O    -0.00153   -0.00883    0.01841
 40 O     0.00153   -0.00883    0.01841
 41 O    -0.00000    0.05256   -0.02229
 42 O     0.00000   -0.00846    0.02010
 43 Mo    0.00000   -0.02855   -0.03387
 44 Mo    0.00000   -0.00474   -0.06535
 45 O    -0.05755   -0.07240   -0.03758
 46 O     0.05755   -0.07240   -0.03758
 47 O     0.00000   -0.01929    0.03518
 48 O    -0.00000    0.00313    0.76536
 49 Mo    0.00000   -0.00084   -3.08424
 50 Mo   -0.00000    0.00310    2.36440
 51 O     2.46519    0.00021   -0.43089
 52 O    -2.46519    0.00021   -0.43089
 53 O     0.00000   -0.00260    2.37303
 54 O    -0.00000    0.00527   -3.02491
 55 Mo   -0.00000    0.00256    0.38535
 56 Mo   -0.00000    0.01003   -0.59919
 57 O     2.61170    0.00314   -0.24328
 58 O    -2.61170    0.00314   -0.24328
 59 O     0.00000   -0.06149    2.31869
 60 O     0.00000    0.00375    0.02720
 61 Mo    0.00000   -0.04517    0.01475
 62 Mo    0.00000   -0.03340   -0.01453
 63 O     0.00181   -0.01476    0.00099
 64 O    -0.00181   -0.01476    0.00099
 65 O    -0.00000    0.00948   -0.05097
 66 O    -0.00000    0.01434    0.03638
 67 Mo   -0.00000    0.02463   -0.02089
 68 Mo    0.00000   -0.07610    0.08410
 69 O     0.01360    0.02013    0.00146
 70 O    -0.01360    0.02013    0.00146
 71 O     0.00000   -0.03662   -0.01094
 72 N    -0.00000    1.68445    0.72192
 73 N     0.00000   -1.75068   -0.54895

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.989648   24.953410    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.984076   25.493642    ( 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  04:37:18  -2.12   +inf  -629.629632    4      1      
iter:   2  04:39:47  -2.38  -2.51  -632.789650    36     1      
iter:   3  04:42:17  -2.77  -1.83  -629.561501    4      1      
iter:   4  04:44:48  -3.10  -2.55  -629.460990    4      1      
iter:   5  04:47:18  -3.61  -3.24  -629.453642    3      1      
iter:   6  04:49:45  -3.78  -3.59  -629.451993    3      1      
iter:   7  04:52:03  -4.00  -3.73  -629.450748    3      1      
iter:   8  04:54:20  -4.24  -3.56  -629.453392    2      1      
iter:   9  04:56:38  -4.58  -3.62  -629.450611    3      1      
iter:  10  04:58:56  -4.90  -3.54  -629.451680    3      1      
iter:  11  05:01:13  -4.97  -3.75  -629.452569    3      1      
iter:  12  05:03:31  -5.13  -3.84  -629.451804    3      1      
iter:  13  05:05:47  -5.38  -4.08  -629.452202    2      1      
iter:  14  05:08:05  -5.62  -3.92  -629.451090    2      1      
iter:  15  05:10:23  -5.93  -4.30  -629.451277    3      1      
iter:  16  05:12:41  -6.35  -4.30  -629.451453    3      1      
iter:  17  05:14:59  -6.20  -4.29  -629.451066    3      1      
iter:  18  05:17:16  -6.35  -4.23  -629.451305    2      1      
iter:  19  05:19:31  -6.69  -4.59  -629.451308    2      1      
iter:  20  05:21:45  -6.89  -4.71  -629.451507    2      1      
iter:  21  05:24:00  -7.19  -4.69  -629.451466    2      1      
iter:  22  05:26:15  -7.11  -4.72  -629.451310    2      1      
iter:  23  05:28:29  -7.21  -4.62  -629.451492    2      1      
iter:  24  05:30:44  -7.78  -4.79  -629.451364    2      1      

Converged after 24 iterations.

Dipole moment: (-59.242838, -43.700170, 0.099961) |e|*Ang

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

Kinetic:       +208.559678
Potential:     -416.226586
External:        +0.000000
XC:            -433.561165
Entropy (-ST):   -1.303343
Local:          +12.428380
--------------------------
Free energy:   -630.103036
Extrapolated:  -629.451364

Fermi level: -4.76385

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.68463    0.06927
  0   316     -4.63579    0.04832
  0   317     -4.55900    0.02538
  0   318     -4.51640    0.01726

  1   315     -4.86670    0.32739
  1   316     -4.85535    0.31735
  1   317     -4.81158    0.27428
  1   318     -4.77421    0.23373



Forces in eV/Ang:
  0 O    -0.00000    0.00071    0.76970
  1 Mo    0.00000   -0.00978   -3.09204
  2 Mo    0.00000   -0.00011    2.37060
  3 O     2.47736    0.00092   -0.42890
  4 O    -2.47736    0.00092   -0.42890
  5 O    -0.00000    0.00334    2.38119
  6 O     0.00000   -0.00081   -3.05602
  7 Mo    0.00000   -0.19248    0.14648
  8 Mo    0.00000   -0.00060   -0.73668
  9 O     2.62803    0.02544   -0.21427
 10 O    -2.62803    0.02544   -0.21427
 11 O    -0.00000    0.00667    2.34459
 12 O    -0.00000    0.01130    0.04327
 13 Mo    0.00000   -0.05438   -0.02769
 14 Mo   -0.00000    0.02333   -0.01268
 15 O     0.00896    0.00790    0.02572
 16 O    -0.00896    0.00790    0.02572
 17 O    -0.00000    0.02590    0.37382
 18 O    -0.00000    0.00423    0.01163
 19 Mo   -0.00000    0.02304    0.05363
 20 Mo    0.00000   -0.03193   -0.73244
 21 O    -0.20489    0.14751    0.21126
 22 O     0.20489    0.14751    0.21126
 23 O     0.00000   -0.03599    0.00238
 24 O     0.00000   -0.00244    0.76625
 25 Mo   -0.00000    0.00424   -3.09144
 26 Mo    0.00000   -0.00323    2.36345
 27 O     2.47603   -0.00074   -0.42930
 28 O    -2.47603   -0.00074   -0.42930
 29 O    -0.00000    0.00852    2.37166
 30 O     0.00000   -0.00722   -3.02175
 31 Mo   -0.00000    0.20819    0.14562
 32 Mo    0.00000   -0.01378   -0.59281
 33 O     2.62545   -0.02089   -0.21529
 34 O    -2.62545   -0.02089   -0.21529
 35 O    -0.00000    0.06594    2.30624
 36 O     0.00000   -0.01706    0.04641
 37 Mo   -0.00000    0.08127   -0.07232
 38 Mo    0.00000   -0.00497   -0.01103
 39 O    -0.00113   -0.00889    0.01906
 40 O     0.00113   -0.00889    0.01906
 41 O    -0.00000    0.04953   -0.02342
 42 O     0.00000   -0.00906    0.02151
 43 Mo    0.00000   -0.02793   -0.02693
 44 Mo   -0.00000    0.00677   -0.05025
 45 O    -0.07573   -0.08204   -0.02675
 46 O     0.07573   -0.08204   -0.02675
 47 O     0.00000   -0.01781    0.03289
 48 O    -0.00000    0.00312    0.76528
 49 Mo    0.00000   -0.00060   -3.08394
 50 Mo   -0.00000    0.00307    2.36469
 51 O     2.46545    0.00022   -0.43075
 52 O    -2.46545    0.00022   -0.43075
 53 O     0.00000   -0.00261    2.37349
 54 O    -0.00000    0.00524   -3.02460
 55 Mo   -0.00000    0.00258    0.38574
 56 Mo   -0.00000    0.01048   -0.59963
 57 O     2.61190    0.00325   -0.24281
 58 O    -2.61190    0.00325   -0.24281
 59 O     0.00000   -0.06147    2.31893
 60 O    -0.00000    0.00598    0.02936
 61 Mo    0.00000   -0.05103    0.01625
 62 Mo    0.00000   -0.03325   -0.01556
 63 O     0.00168   -0.01487    0.00109
 64 O    -0.00168   -0.01487    0.00109
 65 O    -0.00000    0.00862   -0.05423
 66 O    -0.00000    0.01540    0.03756
 67 Mo   -0.00000    0.02369   -0.01518
 68 Mo    0.00000   -0.07757    0.08497
 69 O     0.01220    0.02010    0.00033
 70 O    -0.01220    0.02010    0.00033
 71 O     0.00000   -0.03831   -0.01262
 72 N    -0.00000    2.38181    1.02355
 73 N     0.00000   -2.44295   -0.90795

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.985718   24.978829    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.996725   25.483128    ( 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  05:35:43  -2.54   +inf  -629.450481    3      1      
iter:   2  05:38:00  -3.15  -3.22  -629.560200    3      1      
iter:   3  05:40:17  -3.56  -2.52  -629.443842    3      1      
iter:   4  05:42:34  -3.94  -3.71  -629.444206    3      1      
iter:   5  05:44:51  -4.27  -3.63  -629.442507    3      1      
iter:   6  05:47:08  -4.43  -4.02  -629.442954    3      1      
iter:   7  05:49:26  -4.86  -4.23  -629.442949    2      1      
iter:   8  05:51:43  -5.17  -4.37  -629.443680    2      1      
iter:   9  05:54:00  -5.56  -4.09  -629.442659    2      1      
iter:  10  05:56:18  -5.97  -4.15  -629.442740    2      1      
iter:  11  05:58:35  -6.35  -4.13  -629.443027    2      1      
iter:  12  06:00:52  -6.83  -4.70  -629.442929    2      1      
iter:  13  06:03:10  -6.81  -4.79  -629.442936    2      1      
iter:  14  06:05:27  -6.80  -4.90  -629.442974    2      1      
iter:  15  06:07:44  -7.20  -5.04  -629.443112    2      1      
iter:  16  06:10:01  -7.70  -4.76  -629.442977    2      1      

Converged after 16 iterations.

Dipole moment: (-59.242789, -43.702700, 0.108834) |e|*Ang

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

Kinetic:       +208.842277
Potential:     -416.465374
External:        +0.000000
XC:            -433.598035
Entropy (-ST):   -1.303531
Local:          +12.429921
--------------------------
Free energy:   -630.094743
Extrapolated:  -629.442977

Fermi level: -4.75531

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.67607    0.06925
  0   316     -4.62725    0.04832
  0   317     -4.55054    0.02540
  0   318     -4.50772    0.01724

  1   315     -4.85809    0.32732
  1   316     -4.84643    0.31700
  1   317     -4.80319    0.27443
  1   318     -4.76536    0.23337



Forces in eV/Ang:
  0 O    -0.00000    0.00073    0.76912
  1 Mo    0.00000   -0.00985   -3.09134
  2 Mo    0.00000   -0.00013    2.37089
  3 O     2.47741    0.00091   -0.42863
  4 O    -2.47741    0.00091   -0.42863
  5 O    -0.00000    0.00336    2.38170
  6 O     0.00000   -0.00086   -3.05581
  7 Mo    0.00000   -0.19244    0.14636
  8 Mo    0.00000   -0.00071   -0.73687
  9 O     2.62823    0.02545   -0.21392
 10 O    -2.62823    0.02545   -0.21392
 11 O    -0.00000    0.00673    2.34448
 12 O    -0.00000    0.01069    0.04500
 13 Mo    0.00000   -0.05590   -0.02823
 14 Mo   -0.00000    0.02304   -0.01240
 15 O     0.00882    0.00818    0.02662
 16 O    -0.00882    0.00818    0.02662
 17 O    -0.00000    0.02688    0.38975
 18 O    -0.00000    0.00424    0.01096
 19 Mo   -0.00000    0.02209    0.05090
 20 Mo    0.00000   -0.05720   -0.81258
 21 O    -0.21022    0.15347    0.21654
 22 O     0.21022    0.15347    0.21654
 23 O     0.00000   -0.03436    0.00562
 24 O     0.00000   -0.00242    0.76569
 25 Mo   -0.00000    0.00421   -3.09068
 26 Mo    0.00000   -0.00322    2.36374
 27 O     2.47607   -0.00072   -0.42904
 28 O    -2.47607   -0.00072   -0.42904
 29 O    -0.00000    0.00847    2.37172
 30 O     0.00000   -0.00717   -3.02158
 31 Mo   -0.00000    0.20818    0.14549
 32 Mo    0.00000   -0.01389   -0.59284
 33 O     2.62545   -0.02098   -0.21498
 34 O    -2.62545   -0.02098   -0.21498
 35 O    -0.00000    0.06594    2.30604
 36 O     0.00000   -0.01817    0.04772
 37 Mo   -0.00000    0.08689   -0.07942
 38 Mo    0.00000   -0.00494   -0.01189
 39 O    -0.00109   -0.00911    0.02021
 40 O     0.00109   -0.00911    0.02021
 41 O    -0.00000    0.04420   -0.02495
 42 O     0.00000   -0.01011    0.02354
 43 Mo    0.00000   -0.02789   -0.02747
 44 Mo   -0.00000    0.02307   -0.05033
 45 O    -0.08941   -0.09252   -0.01205
 46 O     0.08941   -0.09252   -0.01205
 47 O     0.00000   -0.01975    0.03585
 48 O    -0.00000    0.00309    0.76464
 49 Mo    0.00000   -0.00048   -3.08326
 50 Mo   -0.00000    0.00307    2.36502
 51 O     2.46552    0.00021   -0.43048
 52 O    -2.46552    0.00021   -0.43048
 53 O     0.00000   -0.00264    2.37380
 54 O    -0.00000    0.00522   -3.02452
 55 Mo   -0.00000    0.00254    0.38573
 56 Mo   -0.00000    0.01080   -0.60006
 57 O     2.61187    0.00328   -0.24240
 58 O    -2.61187    0.00328   -0.24240
 59 O     0.00000   -0.06145    2.31845
 60 O    -0.00000    0.00730    0.03102
 61 Mo    0.00000   -0.05433    0.01751
 62 Mo    0.00000   -0.03299   -0.01558
 63 O     0.00171   -0.01502    0.00169
 64 O    -0.00171   -0.01502    0.00169
 65 O    -0.00000    0.00981   -0.05690
 66 O    -0.00000    0.01614    0.03870
 67 Mo   -0.00000    0.02479   -0.02006
 68 Mo    0.00000   -0.07613    0.08270
 69 O     0.01190    0.01883    0.00017
 70 O    -0.01190    0.01883    0.00017
 71 O     0.00000   -0.03762   -0.01065
 72 N    -0.00000    2.28911    0.85777
 73 N     0.00000   -2.36282   -0.64990

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.996095   25.005867    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.014111   25.468966    ( 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  06:33:58  -2.35   +inf  -629.590633    4      1      
iter:   2  06:36:15  -2.50  -2.55  -632.142236    4      1      
iter:   3  06:38:32  -2.90  -1.88  -629.473378    3      1      
iter:   4  06:40:50  -3.51  -2.88  -629.466417    3      1      
iter:   5  06:43:07  -3.97  -3.20  -629.458409    3      1      
iter:   6  06:45:25  -3.94  -3.55  -629.454040    3      1      
iter:   7  06:47:42  -3.89  -3.47  -629.452961    3      1      
iter:   8  06:49:58  -4.31  -3.43  -629.449514    2      1      
iter:   9  06:52:17  -4.82  -3.94  -629.451554    3      1      
iter:  10  06:54:34  -4.99  -3.56  -629.448947    3      1      
iter:  11  06:56:51  -5.35  -3.88  -629.448479    3      1      
iter:  12  06:59:09  -5.40  -3.82  -629.448719    3      1      
iter:  13  07:01:26  -5.63  -3.87  -629.448671    3      1      
iter:  14  07:03:43  -5.58  -4.15  -629.449246    3      1      
iter:  15  07:06:02  -6.18  -4.32  -629.448658    2      1      
iter:  16  07:08:19  -6.27  -4.16  -629.449432    2      1      
iter:  17  07:10:36  -6.49  -4.27  -629.448978    2      1      
iter:  18  07:12:54  -6.80  -4.76  -629.449055    2      1      
iter:  19  07:15:11  -7.27  -4.94  -629.448940    2      1      
iter:  20  07:17:28  -7.47  -4.77  -629.449008    2      1      

Converged after 20 iterations.

Dipole moment: (-59.242689, -43.710547, 0.129996) |e|*Ang

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

Kinetic:       +210.622274
Potential:     -417.900631
External:        +0.000000
XC:            -433.948414
Entropy (-ST):   -1.302694
Local:          +12.429110
--------------------------
Free energy:   -630.100355
Extrapolated:  -629.449008

Fermi level: -4.73506

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.65603    0.06936
  0   316     -4.60700    0.04832
  0   317     -4.53046    0.02543
  0   318     -4.48790    0.01731

  1   315     -4.83806    0.32751
  1   316     -4.82596    0.31680
  1   317     -4.78322    0.27472
  1   318     -4.74478    0.23301



Forces in eV/Ang:
  0 O    -0.00000    0.00072    0.76833
  1 Mo    0.00000   -0.00973   -3.09164
  2 Mo    0.00000   -0.00014    2.37032
  3 O     2.47725    0.00094   -0.42927
  4 O    -2.47725    0.00094   -0.42927
  5 O    -0.00000    0.00334    2.38198
  6 O     0.00000   -0.00092   -3.05649
  7 Mo    0.00000   -0.19241    0.14555
  8 Mo    0.00000   -0.00073   -0.73959
  9 O     2.62876    0.02548   -0.21455
 10 O    -2.62876    0.02548   -0.21455
 11 O    -0.00000    0.00679    2.34484
 12 O    -0.00000    0.01077    0.04702
 13 Mo    0.00000   -0.05749   -0.03009
 14 Mo   -0.00000    0.02288   -0.01244
 15 O     0.00884    0.00857    0.02718
 16 O    -0.00884    0.00857    0.02718
 17 O    -0.00000    0.01822    0.40738
 18 O    -0.00000    0.00372    0.00978
 19 Mo   -0.00000    0.02112    0.04793
 20 Mo    0.00000   -0.06068   -0.91406
 21 O    -0.21363    0.16069    0.22908
 22 O     0.21363    0.16069    0.22908
 23 O     0.00000   -0.02990    0.01628
 24 O     0.00000   -0.00236    0.76491
 25 Mo   -0.00000    0.00407   -3.09093
 26 Mo    0.00000   -0.00323    2.36324
 27 O     2.47591   -0.00073   -0.42967
 28 O    -2.47591   -0.00073   -0.42967
 29 O    -0.00000    0.00852    2.37168
 30 O     0.00000   -0.00706   -3.02230
 31 Mo   -0.00000    0.20816    0.14469
 32 Mo    0.00000   -0.01406   -0.59564
 33 O     2.62606   -0.02106   -0.21554
 34 O    -2.62606   -0.02106   -0.21554
 35 O    -0.00000    0.06593    2.30613
 36 O     0.00000   -0.01992    0.04977
 37 Mo   -0.00000    0.09272   -0.08401
 38 Mo    0.00000   -0.00481   -0.01351
 39 O    -0.00133   -0.00947    0.02070
 40 O     0.00133   -0.00947    0.02070
 41 O    -0.00000    0.03983   -0.02889
 42 O     0.00000   -0.01116    0.02676
 43 Mo    0.00000   -0.02990   -0.02587
 44 Mo   -0.00000    0.03771   -0.05535
 45 O    -0.10525   -0.10639    0.01434
 46 O     0.10525   -0.10639    0.01434
 47 O     0.00000   -0.02511    0.04508
 48 O    -0.00000    0.00305    0.76391
 49 Mo    0.00000   -0.00051   -3.08361
 50 Mo   -0.00000    0.00307    2.36460
 51 O     2.46537    0.00020   -0.43111
 52 O    -2.46537    0.00020   -0.43111
 53 O     0.00000   -0.00266    2.37368
 54 O    -0.00000    0.00519   -3.02533
 55 Mo   -0.00000    0.00248    0.38508
 56 Mo   -0.00000    0.01108   -0.60225
 57 O     2.61221    0.00326   -0.24294
 58 O    -2.61221    0.00326   -0.24294
 59 O     0.00000   -0.06139    2.31816
 60 O    -0.00000    0.00770    0.03216
 61 Mo    0.00000   -0.05652    0.01923
 62 Mo    0.00000   -0.03288   -0.01540
 63 O     0.00157   -0.01521    0.00153
 64 O    -0.00157   -0.01521    0.00153
 65 O    -0.00000    0.01232   -0.05883
 66 O    -0.00000    0.01685    0.04021
 67 Mo   -0.00000    0.02881   -0.02845
 68 Mo    0.00000   -0.07298    0.08340
 69 O     0.01217    0.01660    0.00534
 70 O    -0.01217    0.01660    0.00534
 71 O     0.00000   -0.03671   -0.00435
 72 N    -0.00000    1.16812    0.27407
 73 N     0.00000   -1.24154   -0.04859

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.992971   25.006892    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.013473   25.466834    ( 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  07:22:28  -4.17   +inf  -629.473777    3      1      
iter:   2  07:24:46  -3.39  -2.95  -629.912011    3      1      
iter:   3  07:27:04  -3.67  -2.25  -629.453687    3      1      
iter:   4  07:29:20  -4.13  -3.19  -629.446950    3      1      
iter:   5  07:31:37  -4.73  -4.13  -629.446519    2      1      
iter:   6  07:33:55  -5.08  -4.46  -629.446230    2      1      
iter:   7  07:36:12  -5.45  -4.54  -629.446217    2      1      
iter:   8  07:38:29  -5.67  -4.52  -629.446565    2      1      
iter:   9  07:40:47  -6.19  -4.60  -629.446290    2      1      
iter:  10  07:43:05  -6.34  -4.52  -629.446411    2      1      
iter:  11  07:45:22  -6.70  -4.71  -629.446474    2      1      
iter:  12  07:47:39  -6.86  -4.87  -629.446481    2      1      
iter:  13  07:49:57  -7.04  -4.99  -629.446471    2      1      
iter:  14  07:52:14  -7.40  -5.03  -629.446355    2      1      

Converged after 14 iterations.

Dipole moment: (-59.242626, -43.709887, 0.128661) |e|*Ang

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

Kinetic:       +210.508867
Potential:     -417.816014
External:        +0.000000
XC:            -433.916245
Entropy (-ST):   -1.302959
Local:          +12.428516
--------------------------
Free energy:   -630.097835
Extrapolated:  -629.446355

Fermi level: -4.73597

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.65673    0.06926
  0   316     -4.60809    0.04839
  0   317     -4.53140    0.02544
  0   318     -4.48852    0.01726

  1   315     -4.83893    0.32748
  1   316     -4.82669    0.31663
  1   317     -4.78409    0.27468
  1   318     -4.74584    0.23318



Forces in eV/Ang:
  0 O    -0.00000    0.00072    0.76859
  1 Mo    0.00000   -0.00974   -3.09074
  2 Mo    0.00000   -0.00014    2.37156
  3 O     2.47786    0.00094   -0.42880
  4 O    -2.47786    0.00094   -0.42880
  5 O    -0.00000    0.00336    2.38257
  6 O     0.00000   -0.00093   -3.05534
  7 Mo    0.00000   -0.19251    0.14663
  8 Mo    0.00000   -0.00073   -0.73833
  9 O     2.62852    0.02548   -0.21422
 10 O    -2.62852    0.02548   -0.21422
 11 O    -0.00000    0.00680    2.34465
 12 O    -0.00000    0.01056    0.04716
 13 Mo    0.00000   -0.05752   -0.02941
 14 Mo   -0.00000    0.02289   -0.01242
 15 O     0.00858    0.00848    0.02734
 16 O    -0.00858    0.00848    0.02734
 17 O    -0.00000    0.01934    0.40886
 18 O    -0.00000    0.00397    0.01061
 19 Mo   -0.00000    0.02085    0.04467
 20 Mo    0.00000   -0.06407   -0.91900
 21 O    -0.21411    0.16060    0.22536
 22 O     0.21411    0.16060    0.22536
 23 O     0.00000   -0.03117    0.01131
 24 O     0.00000   -0.00236    0.76518
 25 Mo   -0.00000    0.00406   -3.09004
 26 Mo    0.00000   -0.00323    2.36445
 27 O     2.47651   -0.00073   -0.42920
 28 O    -2.47651   -0.00073   -0.42920
 29 O    -0.00000    0.00852    2.37224
 30 O     0.00000   -0.00714   -3.02108
 31 Mo   -0.00000    0.20826    0.14579
 32 Mo    0.00000   -0.01405   -0.59434
 33 O     2.62576   -0.02106   -0.21521
 34 O    -2.62576   -0.02106   -0.21521
 35 O    -0.00000    0.06599    2.30599
 36 O     0.00000   -0.01991    0.04984
 37 Mo   -0.00000    0.09296   -0.08428
 38 Mo    0.00000   -0.00482   -0.01311
 39 O    -0.00141   -0.00933    0.02089
 40 O     0.00141   -0.00933    0.02089
 41 O    -0.00000    0.03927   -0.02762
 42 O     0.00000   -0.01112    0.02641
 43 Mo    0.00000   -0.02993   -0.02998
 44 Mo   -0.00000    0.03887   -0.05618
 45 O    -0.10447   -0.10671    0.00804
 46 O     0.10447   -0.10671    0.00804
 47 O     0.00000   -0.02400    0.04098
 48 O    -0.00000    0.00304    0.76415
 49 Mo    0.00000   -0.00048   -3.08272
 50 Mo   -0.00000    0.00307    2.36581
 51 O     2.46601    0.00019   -0.43064
 52 O    -2.46601    0.00019   -0.43064
 53 O     0.00000   -0.00268    2.37428
 54 O    -0.00000    0.00528   -3.02410
 55 Mo   -0.00000    0.00248    0.38626
 56 Mo   -0.00000    0.01111   -0.60116
 57 O     2.61195    0.00326   -0.24261
 58 O    -2.61195    0.00326   -0.24261
 59 O     0.00000   -0.06146    2.31795
 60 O    -0.00000    0.00784    0.03238
 61 Mo    0.00000   -0.05702    0.01979
 62 Mo    0.00000   -0.03288   -0.01512
 63 O     0.00141   -0.01526    0.00173
 64 O    -0.00141   -0.01526    0.00173
 65 O    -0.00000    0.01235   -0.05840
 66 O    -0.00000    0.01667    0.04008
 67 Mo   -0.00000    0.02894   -0.03082
 68 Mo    0.00000   -0.07311    0.07795
 69 O     0.01258    0.01722    0.00131
 70 O    -0.01258    0.01722    0.00131
 71 O     0.00000   -0.03659   -0.00743
 72 N    -0.00000    1.30051    0.33258
 73 N     0.00000   -1.36376   -0.11286

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.001968   25.014788    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.023568   25.465017    ( 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  08:13:10  -3.20   +inf  -629.461252    3      1      
iter:   2  08:15:27  -3.67  -3.11  -629.552118    3      1      
iter:   3  08:17:45  -3.94  -2.53  -629.456915    3      1      
iter:   4  08:20:02  -4.53  -3.20  -629.447718    3      1      
iter:   5  08:22:20  -4.79  -3.89  -629.448308    3      1      
iter:   6  08:24:37  -4.75  -3.80  -629.447119    3      1      
iter:   7  08:26:53  -5.35  -4.06  -629.447328    2      1      
iter:   8  08:29:11  -5.64  -4.00  -629.446346    2      1      
iter:   9  08:31:28  -5.64  -4.09  -629.446599    2      1      
iter:  10  08:33:46  -6.22  -4.52  -629.446799    2      1      
iter:  11  08:36:05  -6.26  -4.34  -629.446211    2      1      
iter:  12  08:38:21  -6.25  -4.10  -629.446474    3      1      
iter:  13  08:40:39  -6.56  -4.70  -629.446649    2      1      
iter:  14  08:42:56  -7.01  -4.69  -629.446521    2      1      
iter:  15  08:45:14  -7.07  -4.78  -629.446515    2      1      
iter:  16  08:47:31  -7.27  -4.83  -629.446668    2      1      
iter:  17  08:49:48  -7.45  -4.86  -629.446547    2      1      

Converged after 17 iterations.

Dipole moment: (-59.242641, -43.711495, 0.133577) |e|*Ang

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

Kinetic:       +210.955318
Potential:     -418.173754
External:        +0.000000
XC:            -434.005849
Entropy (-ST):   -1.302512
Local:          +12.428994
--------------------------
Free energy:   -630.097803
Extrapolated:  -629.446547

Fermi level: -4.73157

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.65252    0.06934
  0   316     -4.60353    0.04833
  0   317     -4.52703    0.02545
  0   318     -4.48423    0.01728

  1   315     -4.83449    0.32745
  1   316     -4.82243    0.31676
  1   317     -4.77986    0.27485
  1   318     -4.74128    0.23299



Forces in eV/Ang:
  0 O    -0.00000    0.00071    0.76820
  1 Mo    0.00000   -0.00971   -3.09127
  2 Mo    0.00000   -0.00013    2.37037
  3 O     2.47755    0.00093   -0.42907
  4 O    -2.47755    0.00093   -0.42907
  5 O    -0.00000    0.00332    2.38263
  6 O     0.00000   -0.00094   -3.05579
  7 Mo    0.00000   -0.19248    0.14601
  8 Mo    0.00000   -0.00071   -0.73912
  9 O     2.62865    0.02552   -0.21423
 10 O    -2.62865    0.02552   -0.21423
 11 O    -0.00000    0.00681    2.34507
 12 O    -0.00000    0.01079    0.04792
 13 Mo    0.00000   -0.05852   -0.03108
 14 Mo   -0.00000    0.02287   -0.01303
 15 O     0.00878    0.00861    0.02702
 16 O    -0.00878    0.00861    0.02702
 17 O    -0.00000    0.01560    0.41437
 18 O    -0.00000    0.00364    0.00950
 19 Mo   -0.00000    0.02038    0.04626
 20 Mo    0.00000   -0.05957   -0.94308
 21 O    -0.21496    0.16272    0.23107
 22 O     0.21496    0.16272    0.23107
 23 O     0.00000   -0.02994    0.01525
 24 O     0.00000   -0.00232    0.76478
 25 Mo   -0.00000    0.00406   -3.09056
 26 Mo    0.00000   -0.00323    2.36326
 27 O     2.47620   -0.00072   -0.42947
 28 O    -2.47620   -0.00072   -0.42947
 29 O    -0.00000    0.00853    2.37218
 30 O     0.00000   -0.00710   -3.02160
 31 Mo   -0.00000    0.20822    0.14518
 32 Mo    0.00000   -0.01407   -0.59513
 33 O     2.62596   -0.02111   -0.21519
 34 O    -2.62596   -0.02111   -0.21519
 35 O    -0.00000    0.06601    2.30632
 36 O     0.00000   -0.02057    0.05077
 37 Mo   -0.00000    0.09464   -0.08576
 38 Mo    0.00000   -0.00464   -0.01421
 39 O    -0.00139   -0.00946    0.02045
 40 O     0.00139   -0.00946    0.02045
 41 O    -0.00000    0.03897   -0.02969
 42 O     0.00000   -0.01128    0.02717
 43 Mo    0.00000   -0.03024   -0.02749
 44 Mo   -0.00000    0.04152   -0.05561
 45 O    -0.10762   -0.11051    0.01634
 46 O     0.10762   -0.11051    0.01634
 47 O     0.00000   -0.02547    0.04501
 48 O    -0.00000    0.00302    0.76380
 49 Mo    0.00000   -0.00054   -3.08326
 50 Mo   -0.00000    0.00306    2.36465
 51 O     2.46568    0.00019   -0.43092
 52 O    -2.46568    0.00019   -0.43092
 53 O     0.00000   -0.00266    2.37414
 54 O    -0.00000    0.00527   -3.02463
 55 Mo   -0.00000    0.00246    0.38569
 56 Mo   -0.00000    0.01112   -0.60165
 57 O     2.61205    0.00325   -0.24260
 58 O    -2.61205    0.00325   -0.24260
 59 O     0.00000   -0.06147    2.31819
 60 O    -0.00000    0.00791    0.03286
 61 Mo    0.00000   -0.05710    0.01940
 62 Mo    0.00000   -0.03303   -0.01568
 63 O     0.00145   -0.01530    0.00134
 64 O    -0.00145   -0.01530    0.00134
 65 O    -0.00000    0.01287   -0.05972
 66 O    -0.00000    0.01688    0.04033
 67 Mo   -0.00000    0.02993   -0.03102
 68 Mo    0.00000   -0.07276    0.08241
 69 O     0.01272    0.01688    0.00391
 70 O    -0.01272    0.01688    0.00391
 71 O     0.00000   -0.03633   -0.00427
 72 N    -0.00000    0.96161    0.17606
 73 N     0.00000   -1.03073    0.04678

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.017792   25.025522    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.041374   25.466787    ( 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  08:54:45  -2.85   +inf  -629.452588    3      1      
iter:   2  08:57:03  -3.64  -3.36  -629.485245    3      1      
iter:   3  08:59:20  -4.07  -2.73  -629.448889    3      1      
iter:   4  09:01:38  -4.31  -3.70  -629.448204    3      1      
iter:   5  09:03:55  -4.34  -3.55  -629.448884    3      1      
iter:   6  09:06:12  -5.02  -3.58  -629.446806    3      1      
iter:   7  09:08:30  -5.70  -4.29  -629.446989    2      1      
iter:   8  09:10:47  -5.53  -4.15  -629.446007    2      1      
iter:   9  09:13:04  -5.94  -4.13  -629.446580    2      1      
iter:  10  09:15:22  -6.14  -4.32  -629.446344    2      1      
iter:  11  09:17:40  -6.60  -4.50  -629.446358    2      1      
iter:  12  09:19:58  -6.67  -4.61  -629.446433    2      1      
iter:  13  09:22:15  -6.58  -4.60  -629.446672    2      1      
iter:  14  09:24:33  -7.24  -4.60  -629.446383    2      1      
iter:  15  09:26:50  -7.67  -4.71  -629.446499    2      1      

Converged after 15 iterations.

Dipole moment: (-59.242609, -43.712658, 0.137880) |e|*Ang

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

Kinetic:       +211.228142
Potential:     -418.396250
External:        +0.000000
XC:            -434.054084
Entropy (-ST):   -1.302083
Local:          +12.426734
--------------------------
Free energy:   -630.097540
Extrapolated:  -629.446499

Fermi level: -4.72748

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.64846    0.06936
  0   316     -4.59937    0.04830
  0   317     -4.52295    0.02545
  0   318     -4.48009    0.01727

  1   315     -4.83035    0.32740
  1   316     -4.81850    0.31691
  1   317     -4.77591    0.27501
  1   318     -4.73711    0.23291



Forces in eV/Ang:
  0 O    -0.00000    0.00069    0.76804
  1 Mo    0.00000   -0.00965   -3.09119
  2 Mo    0.00000   -0.00013    2.37051
  3 O     2.47718    0.00094   -0.42921
  4 O    -2.47718    0.00094   -0.42921
  5 O    -0.00000    0.00329    2.38266
  6 O     0.00000   -0.00094   -3.05613
  7 Mo    0.00000   -0.19249    0.14563
  8 Mo    0.00000   -0.00066   -0.73988
  9 O     2.62871    0.02558   -0.21433
 10 O    -2.62871    0.02558   -0.21433
 11 O    -0.00000    0.00681    2.34525
 12 O    -0.00000    0.01105    0.04863
 13 Mo    0.00000   -0.06043   -0.03202
 14 Mo   -0.00000    0.02293   -0.01258
 15 O     0.00867    0.00887    0.02745
 16 O    -0.00867    0.00887    0.02745
 17 O    -0.00000    0.01183    0.42357
 18 O    -0.00000    0.00347    0.00889
 19 Mo   -0.00000    0.01990    0.04420
 20 Mo    0.00000   -0.05081   -0.97300
 21 O    -0.21609    0.16557    0.23437
 22 O     0.21609    0.16557    0.23437
 23 O     0.00000   -0.02950    0.01491
 24 O     0.00000   -0.00231    0.76459
 25 Mo   -0.00000    0.00408   -3.09047
 26 Mo    0.00000   -0.00325    2.36343
 27 O     2.47585   -0.00073   -0.42960
 28 O    -2.47585   -0.00073   -0.42960
 29 O    -0.00000    0.00855    2.37218
 30 O     0.00000   -0.00708   -3.02191
 31 Mo   -0.00000    0.20821    0.14481
 32 Mo    0.00000   -0.01410   -0.59594
 33 O     2.62611   -0.02115   -0.21524
 34 O    -2.62611   -0.02115   -0.21524
 35 O    -0.00000    0.06603    2.30636
 36 O     0.00000   -0.02130    0.05149
 37 Mo   -0.00000    0.09676   -0.08617
 38 Mo    0.00000   -0.00472   -0.01416
 39 O    -0.00162   -0.00976    0.02084
 40 O     0.00162   -0.00976    0.02084
 41 O    -0.00000    0.03911   -0.02983
 42 O     0.00000   -0.01175    0.02806
 43 Mo    0.00000   -0.03056   -0.02972
 44 Mo   -0.00000    0.04180   -0.05837
 45 O    -0.10853   -0.11500    0.01951
 46 O     0.10853   -0.11500    0.01951
 47 O     0.00000   -0.02651    0.04584
 48 O    -0.00000    0.00301    0.76368
 49 Mo    0.00000   -0.00063   -3.08317
 50 Mo   -0.00000    0.00308    2.36482
 51 O     2.46533    0.00019   -0.43105
 52 O    -2.46533    0.00019   -0.43105
 53 O     0.00000   -0.00263    2.37398
 54 O    -0.00000    0.00526   -3.02496
 55 Mo   -0.00000    0.00245    0.38532
 56 Mo   -0.00000    0.01114   -0.60208
 57 O     2.61208    0.00320   -0.24268
 58 O    -2.61208    0.00320   -0.24268
 59 O     0.00000   -0.06145    2.31812
 60 O    -0.00000    0.00798    0.03327
 61 Mo    0.00000   -0.05665    0.01960
 62 Mo    0.00000   -0.03298   -0.01531
 63 O     0.00143   -0.01532    0.00171
 64 O    -0.00143   -0.01532    0.00171
 65 O    -0.00000    0.01353   -0.06054
 66 O    -0.00000    0.01735    0.04073
 67 Mo   -0.00000    0.03095   -0.03479
 68 Mo    0.00000   -0.07276    0.08269
 69 O     0.01376    0.01701    0.00331
 70 O    -0.01376    0.01701    0.00331
 71 O     0.00000   -0.03564   -0.00419
 72 N    -0.00000    0.78901    0.14291
 73 N     0.00000   -0.77391    0.15166

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.050502   25.048545    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.078648   25.472836    ( 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  09:39:17  -2.23   +inf  -629.452065    3      1      
iter:   2  09:41:34  -3.06  -3.15  -629.573859    3      1      
iter:   3  09:43:51  -3.57  -2.57  -629.448898    3      1      
iter:   4  09:46:08  -3.90  -3.13  -629.451384    3      1      
iter:   5  09:48:25  -3.72  -3.23  -629.447626    3      1      
iter:   6  09:50:42  -4.21  -3.42  -629.444025    2      1      
iter:   7  09:52:59  -4.86  -3.92  -629.444800    2      1      
iter:   8  09:55:16  -4.82  -3.77  -629.442681    3      1      
iter:   9  09:57:33  -5.18  -3.87  -629.443034    2      1      
iter:  10  09:59:51  -5.36  -4.00  -629.443148    2      1      
iter:  11  10:02:07  -5.63  -4.14  -629.443584    2      1      
iter:  12  10:04:24  -6.18  -4.49  -629.443218    2      1      
iter:  13  10:06:42  -6.30  -4.34  -629.443624    2      1      
iter:  14  10:08:59  -6.60  -4.47  -629.443194    2      1      
iter:  15  10:11:16  -6.91  -4.46  -629.443551    2      1      
iter:  16  10:13:34  -6.98  -4.54  -629.443371    2      1      
iter:  17  10:15:50  -7.16  -4.92  -629.443391    2      1      
iter:  18  10:18:08  -7.45  -5.00  -629.443487    2      1      

Converged after 18 iterations.

Dipole moment: (-59.242616, -43.714100, 0.143809) |e|*Ang

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

Kinetic:       +211.541245
Potential:     -418.645936
External:        +0.000000
XC:            -434.110287
Entropy (-ST):   -1.301229
Local:          +12.422105
--------------------------
Free energy:   -630.094101
Extrapolated:  -629.443487

Fermi level: -4.72192

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.64306    0.06944
  0   316     -4.59355    0.04821
  0   317     -4.51744    0.02546
  0   318     -4.47438    0.01724

  1   315     -4.82461    0.32725
  1   316     -4.81331    0.31725
  1   317     -4.77066    0.27534
  1   318     -4.73144    0.23279



Forces in eV/Ang:
  0 O    -0.00000    0.00068    0.76845
  1 Mo    0.00000   -0.00956   -3.09091
  2 Mo    0.00000   -0.00011    2.37066
  3 O     2.47696    0.00094   -0.42908
  4 O    -2.47696    0.00094   -0.42908
  5 O    -0.00000    0.00323    2.38287
  6 O     0.00000   -0.00095   -3.05593
  7 Mo    0.00000   -0.19257    0.14532
  8 Mo    0.00000   -0.00060   -0.74123
  9 O     2.62851    0.02564   -0.21468
 10 O    -2.62851    0.02564   -0.21468
 11 O    -0.00000    0.00681    2.34492
 12 O    -0.00000    0.01144    0.04876
 13 Mo    0.00000   -0.06463   -0.03599
 14 Mo   -0.00000    0.02311   -0.01374
 15 O     0.00885    0.00912    0.02728
 16 O    -0.00885    0.00912    0.02728
 17 O    -0.00000    0.00385    0.44283
 18 O    -0.00000    0.00327    0.00747
 19 Mo   -0.00000    0.01898    0.04315
 20 Mo    0.00000   -0.02676   -1.02378
 21 O    -0.21744    0.17040    0.23876
 22 O     0.21744    0.17040    0.23876
 23 O     0.00000   -0.02779    0.01816
 24 O     0.00000   -0.00228    0.76491
 25 Mo   -0.00000    0.00413   -3.09019
 26 Mo    0.00000   -0.00326    2.36363
 27 O     2.47565   -0.00072   -0.42945
 28 O    -2.47565   -0.00072   -0.42945
 29 O    -0.00000    0.00856    2.37229
 30 O     0.00000   -0.00703   -3.02169
 31 Mo   -0.00000    0.20827    0.14448
 32 Mo    0.00000   -0.01411   -0.59740
 33 O     2.62610   -0.02118   -0.21553
 34 O    -2.62610   -0.02118   -0.21553
 35 O    -0.00000    0.06612    2.30583
 36 O     0.00000   -0.02286    0.05184
 37 Mo   -0.00000    0.10130   -0.08812
 38 Mo    0.00000   -0.00469   -0.01636
 39 O    -0.00181   -0.01010    0.02056
 40 O     0.00181   -0.01010    0.02056
 41 O    -0.00000    0.03897   -0.03069
 42 O     0.00000   -0.01240    0.02957
 43 Mo    0.00000   -0.03126   -0.02900
 44 Mo   -0.00000    0.03935   -0.05584
 45 O    -0.11089   -0.12321    0.02763
 46 O     0.11089   -0.12321    0.02763
 47 O     0.00000   -0.02835    0.04891
 48 O    -0.00000    0.00300    0.76414
 49 Mo    0.00000   -0.00080   -3.08287
 50 Mo   -0.00000    0.00307    2.36504
 51 O     2.46509    0.00018   -0.43091
 52 O    -2.46509    0.00018   -0.43091
 53 O     0.00000   -0.00258    2.37385
 54 O    -0.00000    0.00526   -3.02473
 55 Mo   -0.00000    0.00241    0.38512
 56 Mo   -0.00000    0.01118   -0.60292
 57 O     2.61180    0.00313   -0.24301
 58 O    -2.61180    0.00313   -0.24301
 59 O     0.00000   -0.06148    2.31753
 60 O    -0.00000    0.00834    0.03307
 61 Mo    0.00000   -0.05583    0.01798
 62 Mo    0.00000   -0.03313   -0.01707
 63 O     0.00151   -0.01533    0.00125
 64 O    -0.00151   -0.01533    0.00125
 65 O    -0.00000    0.01499   -0.06174
 66 O    -0.00000    0.01789    0.04167
 67 Mo   -0.00000    0.03328   -0.03862
 68 Mo    0.00000   -0.07473    0.08388
 69 O     0.01557    0.01689    0.00160
 70 O    -0.01557    0.01689    0.00160
 71 O     0.00000   -0.03527   -0.00257
 72 N    -0.00000    0.51784    0.00949
 73 N     0.00000   -0.53490    0.28732

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.075732   25.064790    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.106225   25.479908    ( 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  10:27:05  -2.50   +inf  -629.455182    3      1      
iter:   2  10:29:22  -3.14  -2.96  -629.898807    3      1      
iter:   3  10:31:39  -3.58  -2.29  -629.445235    3      1      
iter:   4  10:33:56  -3.97  -3.67  -629.445059    3      1      
iter:   5  10:36:13  -3.95  -3.56  -629.444811    3      1      
iter:   6  10:38:30  -4.57  -3.40  -629.443642    3      1      
iter:   7  10:40:47  -5.30  -4.09  -629.443756    2      1      
iter:   8  10:43:05  -4.89  -4.12  -629.443255    2      1      
iter:   9  10:45:22  -5.26  -3.32  -629.443474    3      1      
iter:  10  10:47:40  -5.71  -4.33  -629.443226    2      1      
iter:  11  10:49:57  -6.26  -4.29  -629.443151    2      1      
iter:  12  10:52:14  -6.46  -4.32  -629.443104    2      1      
iter:  13  10:54:31  -6.36  -4.21  -629.443409    2      1      
iter:  14  10:56:48  -6.65  -4.81  -629.443268    2      1      
iter:  15  10:59:06  -6.96  -4.77  -629.443452    2      1      
iter:  16  11:01:24  -7.09  -4.81  -629.443416    2      1      
iter:  17  11:03:41  -7.20  -5.05  -629.443391    2      1      
iter:  18  11:05:56  -7.47  -5.21  -629.443456    2      1      

Converged after 18 iterations.

Dipole moment: (-59.242592, -43.715095, 0.147725) |e|*Ang

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

Kinetic:       +211.733157
Potential:     -418.804912
External:        +0.000000
XC:            -434.139574
Entropy (-ST):   -1.300674
Local:          +12.418210
--------------------------
Free energy:   -630.093794
Extrapolated:  -629.443456

Fermi level: -4.71819

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63936    0.06945
  0   316     -4.58970    0.04816
  0   317     -4.51371    0.02546
  0   318     -4.47037    0.01720

  1   315     -4.82070    0.32710
  1   316     -4.80986    0.31750
  1   317     -4.76715    0.27556
  1   318     -4.72770    0.23278



Forces in eV/Ang:
  0 O    -0.00000    0.00066    0.76841
  1 Mo    0.00000   -0.00949   -3.09082
  2 Mo    0.00000   -0.00010    2.37086
  3 O     2.47684    0.00094   -0.42909
  4 O    -2.47684    0.00094   -0.42909
  5 O    -0.00000    0.00318    2.38302
  6 O     0.00000   -0.00095   -3.05578
  7 Mo    0.00000   -0.19265    0.14514
  8 Mo    0.00000   -0.00053   -0.74205
  9 O     2.62820    0.02570   -0.21472
 10 O    -2.62820    0.02570   -0.21472
 11 O    -0.00000    0.00682    2.34469
 12 O    -0.00000    0.01180    0.04900
 13 Mo    0.00000   -0.06774   -0.03820
 14 Mo   -0.00000    0.02325   -0.01405
 15 O     0.00877    0.00932    0.02714
 16 O    -0.00877    0.00932    0.02714
 17 O     0.00000   -0.00118    0.45654
 18 O    -0.00000    0.00311    0.00670
 19 Mo   -0.00000    0.01852    0.04084
 20 Mo    0.00000   -0.01136   -1.06018
 21 O    -0.21805    0.17341    0.24124
 22 O     0.21805    0.17341    0.24124
 23 O     0.00000   -0.02724    0.01779
 24 O     0.00000   -0.00225    0.76484
 25 Mo   -0.00000    0.00417   -3.09011
 26 Mo    0.00000   -0.00327    2.36383
 27 O     2.47553   -0.00070   -0.42944
 28 O    -2.47553   -0.00070   -0.42944
 29 O    -0.00000    0.00858    2.37234
 30 O     0.00000   -0.00703   -3.02156
 31 Mo   -0.00000    0.20834    0.14431
 32 Mo    0.00000   -0.01414   -0.59831
 33 O     2.62595   -0.02122   -0.21551
 34 O    -2.62595   -0.02122   -0.21551
 35 O    -0.00000    0.06617    2.30561
 36 O     0.00000   -0.02399    0.05206
 37 Mo   -0.00000    0.10417   -0.08871
 38 Mo    0.00000   -0.00477   -0.01734
 39 O    -0.00211   -0.01036    0.02034
 40 O     0.00211   -0.01036    0.02034
 41 O    -0.00000    0.03906   -0.03058
 42 O     0.00000   -0.01301    0.03047
 43 Mo    0.00000   -0.03181   -0.03092
 44 Mo   -0.00000    0.03761   -0.05763
 45 O    -0.11099   -0.12864    0.03125
 46 O     0.11099   -0.12864    0.03125
 47 O     0.00000   -0.02969    0.05022
 48 O    -0.00000    0.00298    0.76415
 49 Mo    0.00000   -0.00092   -3.08277
 50 Mo   -0.00000    0.00306    2.36526
 51 O     2.46496    0.00017   -0.43093
 52 O    -2.46496    0.00017   -0.43093
 53 O     0.00000   -0.00255    2.37371
 54 O    -0.00000    0.00529   -3.02460
 55 Mo   -0.00000    0.00239    0.38506
 56 Mo   -0.00000    0.01120   -0.60344
 57 O     2.61143    0.00308   -0.24303
 58 O    -2.61143    0.00308   -0.24303
 59 O     0.00000   -0.06149    2.31723
 60 O    -0.00000    0.00859    0.03301
 61 Mo    0.00000   -0.05474    0.01707
 62 Mo    0.00000   -0.03315   -0.01775
 63 O     0.00128   -0.01535    0.00089
 64 O    -0.00128   -0.01535    0.00089
 65 O    -0.00000    0.01599   -0.06241
 66 O    -0.00000    0.01849    0.04207
 67 Mo   -0.00000    0.03453   -0.04223
 68 Mo    0.00000   -0.07605    0.08354
 69 O     0.01691    0.01714    0.00021
 70 O    -0.01691    0.01714    0.00021
 71 O     0.00000   -0.03434   -0.00215
 72 N    -0.00000    0.38129    0.06873
 73 N     0.00000   -0.41851    0.20421

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.108654   25.087509    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.142779   25.488620    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:10:56  -2.23   +inf  -629.508675    3      1      
iter:   2  11:13:13  -2.65  -2.64  -631.333929    3      1      
iter:   3  11:15:30  -3.07  -1.96  -629.446098    3      1      
iter:   4  11:17:47  -3.72  -3.44  -629.443944    3      1      
iter:   5  11:20:05  -3.65  -3.66  -629.443935    2      1      
iter:   6  11:22:22  -4.12  -3.49  -629.441995    3      1      
iter:   7  11:24:39  -4.73  -3.61  -629.442520    3      1      
iter:   8  11:26:56  -4.76  -3.84  -629.441176    2      1      
iter:   9  11:29:14  -5.13  -3.46  -629.445426    3      1      
iter:  10  11:31:31  -5.13  -3.49  -629.441586    2      1      
iter:  11  11:33:49  -5.32  -3.90  -629.440832    3      1      
iter:  12  11:36:05  -5.69  -3.85  -629.441191    2      1      
iter:  13  11:38:23  -5.95  -4.10  -629.441337    2      1      
iter:  14  11:40:40  -6.28  -4.34  -629.441531    2      1      
iter:  15  11:42:58  -6.42  -4.60  -629.441878    2      1      
iter:  16  11:45:15  -6.71  -4.46  -629.441396    2      1      
iter:  17  11:47:32  -6.89  -4.41  -629.441597    2      1      
iter:  18  11:49:49  -7.04  -4.87  -629.441591    2      1      
iter:  19  11:52:07  -7.44  -4.91  -629.441586    2      1      

Converged after 19 iterations.

Dipole moment: (-59.242614, -43.716343, 0.151573) |e|*Ang

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

Kinetic:       +211.963298
Potential:     -418.996454
External:        +0.000000
XC:            -434.177313
Entropy (-ST):   -1.300371
Local:          +12.419068
--------------------------
Free energy:   -630.091772
Extrapolated:  -629.441586

Fermi level: -4.71424

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63539    0.06944
  0   316     -4.58625    0.04835
  0   317     -4.50992    0.02550
  0   318     -4.46697    0.01729

  1   315     -4.81722    0.32750
  1   316     -4.80572    0.31733
  1   317     -4.76315    0.27551
  1   318     -4.72405    0.23311



Forces in eV/Ang:
  0 O    -0.00000    0.00064    0.76746
  1 Mo    0.00000   -0.00942   -3.09119
  2 Mo    0.00000   -0.00009    2.37103
  3 O     2.47758    0.00095   -0.42920
  4 O    -2.47758    0.00095   -0.42920
  5 O    -0.00000    0.00313    2.38359
  6 O     0.00000   -0.00097   -3.05613
  7 Mo    0.00000   -0.19264    0.14554
  8 Mo    0.00000   -0.00046   -0.74259
  9 O     2.62888    0.02577   -0.21460
 10 O    -2.62888    0.02577   -0.21460
 11 O    -0.00000    0.00681    2.34478
 12 O    -0.00000    0.01231    0.04987
 13 Mo    0.00000   -0.07164   -0.03903
 14 Mo   -0.00000    0.02342   -0.01252
 15 O     0.00863    0.00945    0.02790
 16 O    -0.00863    0.00945    0.02790
 17 O     0.00000   -0.00733    0.47185
 18 O    -0.00000    0.00279    0.00555
 19 Mo   -0.00000    0.01909    0.04236
 20 Mo    0.00000    0.00610   -1.10411
 21 O    -0.22006    0.17700    0.24916
 22 O     0.22006    0.17700    0.24916
 23 O     0.00000   -0.02610    0.01819
 24 O     0.00000   -0.00221    0.76382
 25 Mo   -0.00000    0.00421   -3.09048
 26 Mo    0.00000   -0.00328    2.36402
 27 O     2.47629   -0.00071   -0.42954
 28 O    -2.47629   -0.00071   -0.42954
 29 O    -0.00000    0.00862    2.37277
 30 O     0.00000   -0.00712   -3.02185
 31 Mo   -0.00000    0.20830    0.14472
 32 Mo    0.00000   -0.01425   -0.59900
 33 O     2.62683   -0.02127   -0.21532
 34 O    -2.62683   -0.02127   -0.21532
 35 O    -0.00000    0.06612    2.30591
 36 O     0.00000   -0.02528    0.05265
 37 Mo   -0.00000    0.10813   -0.08747
 38 Mo    0.00000   -0.00469   -0.01621
 39 O    -0.00258   -0.01053    0.02095
 40 O     0.00258   -0.01053    0.02095
 41 O    -0.00000    0.03900   -0.02952
 42 O     0.00000   -0.01376    0.03130
 43 Mo    0.00000   -0.03358   -0.02850
 44 Mo   -0.00000    0.03509   -0.05859
 45 O    -0.11392   -0.13544    0.04271
 46 O     0.11392   -0.13544    0.04271
 47 O     0.00000   -0.03005    0.05283
 48 O    -0.00000    0.00296    0.76325
 49 Mo    0.00000   -0.00106   -3.08316
 50 Mo   -0.00000    0.00306    2.36547
 51 O     2.46571    0.00017   -0.43103
 52 O    -2.46571    0.00017   -0.43103
 53 O     0.00000   -0.00254    2.37393
 54 O    -0.00000    0.00543   -3.02489
 55 Mo   -0.00000    0.00236    0.38558
 56 Mo   -0.00000    0.01132   -0.60370
 57 O     2.61204    0.00303   -0.24285
 58 O    -2.61204    0.00303   -0.24285
 59 O     0.00000   -0.06139    2.31742
 60 O    -0.00000    0.00877    0.03327
 61 Mo    0.00000   -0.05354    0.01789
 62 Mo    0.00000   -0.03329   -0.01631
 63 O     0.00073   -0.01539    0.00104
 64 O    -0.00073   -0.01539    0.00104
 65 O    -0.00000    0.01697   -0.06228
 66 O    -0.00000    0.01916    0.04249
 67 Mo   -0.00000    0.03657   -0.04276
 68 Mo    0.00000   -0.07694    0.08492
 69 O     0.01685    0.01704    0.00217
 70 O    -0.01685    0.01704    0.00217
 71 O     0.00000   -0.03489   -0.00063
 72 N    -0.00000    0.16863   -0.07499
 73 N     0.00000   -0.25679    0.29087

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.118624   25.093202    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.154223   25.495125    ( 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  11:58:56  -3.19   +inf  -629.505496    3      1      
iter:   2  12:01:11  -2.96  -2.74  -630.746561    3      1      
iter:   3  12:03:36  -3.32  -2.03  -629.454223    3      1      
iter:   4  12:06:05  -3.79  -3.05  -629.443022    3      1      
iter:   5  12:08:35  -4.41  -3.76  -629.441525    3      1      
iter:   6  12:11:06  -4.55  -4.06  -629.440657    3      1      
iter:   7  12:13:35  -5.03  -4.09  -629.440651    3      1      
iter:   8  12:16:02  -5.19  -4.10  -629.441265    2      1      
iter:   9  12:18:33  -5.61  -4.36  -629.440675    2      1      
iter:  10  12:21:03  -5.98  -4.09  -629.440899    3      1      
iter:  11  12:23:33  -5.81  -4.06  -629.441556    2      1      
iter:  12  12:26:01  -6.06  -4.20  -629.441297    2      1      
iter:  13  12:28:30  -6.37  -4.46  -629.441216    2      1      
iter:  14  12:31:02  -6.72  -4.62  -629.441003    2      1      
iter:  15  12:33:32  -6.86  -4.69  -629.441218    2      1      
iter:  16  12:36:02  -7.01  -4.61  -629.441226    2      1      
iter:  17  12:38:27  -7.12  -4.59  -629.440950    2      1      
iter:  18  12:40:52  -7.32  -4.60  -629.441080    2      1      
iter:  19  12:43:19  -7.73  -5.10  -629.441098    2      1      

Converged after 19 iterations.

Dipole moment: (-59.242558, -43.716102, 0.151112) |e|*Ang

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

Kinetic:       +211.705801
Potential:     -418.799169
External:        +0.000000
XC:            -434.117368
Entropy (-ST):   -1.300153
Local:          +12.419714
--------------------------
Free energy:   -630.091174
Extrapolated:  -629.441098

Fermi level: -4.71470

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63591    0.06947
  0   316     -4.58650    0.04827
  0   317     -4.51036    0.02549
  0   318     -4.46725    0.01726

  1   315     -4.81753    0.32738
  1   316     -4.80641    0.31754
  1   317     -4.76374    0.27565
  1   318     -4.72443    0.23303



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.76801
  1 Mo    0.00000   -0.00938   -3.09083
  2 Mo    0.00000   -0.00008    2.37115
  3 O     2.47737    0.00095   -0.42908
  4 O    -2.47737    0.00095   -0.42908
  5 O    -0.00000    0.00313    2.38426
  6 O     0.00000   -0.00096   -3.05582
  7 Mo    0.00000   -0.19265    0.14579
  8 Mo    0.00000   -0.00044   -0.74205
  9 O     2.62876    0.02583   -0.21448
 10 O    -2.62876    0.02583   -0.21448
 11 O    -0.00000    0.00681    2.34518
 12 O    -0.00000    0.01236    0.05052
 13 Mo    0.00000   -0.07322   -0.03982
 14 Mo   -0.00000    0.02349   -0.01276
 15 O     0.00862    0.00959    0.02835
 16 O    -0.00862    0.00959    0.02835
 17 O     0.00000   -0.00805    0.47720
 18 O    -0.00000    0.00285    0.00564
 19 Mo   -0.00000    0.01833    0.04113
 20 Mo   -0.00000    0.01317   -1.11076
 21 O    -0.22062    0.17778    0.24765
 22 O     0.22062    0.17778    0.24765
 23 O     0.00000   -0.02680    0.01614
 24 O     0.00000   -0.00221    0.76435
 25 Mo   -0.00000    0.00422   -3.09012
 26 Mo    0.00000   -0.00329    2.36411
 27 O     2.47608   -0.00071   -0.42942
 28 O    -2.47608   -0.00071   -0.42942
 29 O    -0.00000    0.00860    2.37333
 30 O     0.00000   -0.00704   -3.02152
 31 Mo   -0.00000    0.20830    0.14497
 32 Mo    0.00000   -0.01423   -0.59843
 33 O     2.62674   -0.02130   -0.21518
 34 O    -2.62674   -0.02130   -0.21518
 35 O    -0.00000    0.06618    2.30607
 36 O     0.00000   -0.02553    0.05331
 37 Mo   -0.00000    0.10917   -0.08746
 38 Mo    0.00000   -0.00458   -0.01676
 39 O    -0.00262   -0.01068    0.02139
 40 O     0.00262   -0.01068    0.02139
 41 O    -0.00000    0.03928   -0.02893
 42 O     0.00000   -0.01350    0.03163
 43 Mo    0.00000   -0.03300   -0.03014
 44 Mo   -0.00000    0.03237   -0.05785
 45 O    -0.11278   -0.13674    0.04023
 46 O     0.11278   -0.13674    0.04023
 47 O     0.00000   -0.02923    0.05115
 48 O    -0.00000    0.00296    0.76381
 49 Mo    0.00000   -0.00110   -3.08277
 50 Mo   -0.00000    0.00307    2.36555
 51 O     2.46551    0.00017   -0.43090
 52 O    -2.46551    0.00017   -0.43090
 53 O     0.00000   -0.00251    2.37443
 54 O    -0.00000    0.00535   -3.02455
 55 Mo   -0.00000    0.00235    0.38587
 56 Mo   -0.00000    0.01130   -0.60312
 57 O     2.61194    0.00300   -0.24273
 58 O    -2.61194    0.00300   -0.24273
 59 O     0.00000   -0.06143    2.31759
 60 O    -0.00000    0.00885    0.03408
 61 Mo    0.00000   -0.05290    0.01728
 62 Mo    0.00000   -0.03346   -0.01698
 63 O     0.00102   -0.01539    0.00168
 64 O    -0.00102   -0.01539    0.00168
 65 O    -0.00000    0.01718   -0.06274
 66 O    -0.00000    0.01889    0.04299
 67 Mo   -0.00000    0.03664   -0.04367
 68 Mo    0.00000   -0.07800    0.08377
 69 O     0.01791    0.01741   -0.00027
 70 O    -0.01791    0.01741   -0.00027
 71 O     0.00000   -0.03497   -0.00244
 72 N    -0.00000    0.42766   -0.01724
 73 N     0.00000   -0.48503    0.16895

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.150875   25.112192    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.190625   25.511705    ( 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  12:48:50  -2.24   +inf  -629.466360    3      1      
iter:   2  12:51:21  -3.01  -2.96  -629.776798    3      1      
iter:   3  12:53:52  -3.49  -2.31  -629.452037    3      1      
iter:   4  12:56:22  -3.87  -3.13  -629.446519    3      1      
iter:   5  12:58:52  -3.69  -3.33  -629.438995    3      1      
iter:   6  13:01:22  -4.34  -3.62  -629.439871    3      1      
iter:   7  13:03:52  -4.99  -4.02  -629.439352    2      1      
iter:   8  13:06:21  -4.90  -3.78  -629.441121    2      1      
iter:   9  13:08:51  -5.07  -3.85  -629.440273    3      1      
iter:  10  13:11:22  -5.32  -4.21  -629.440909    2      1      
iter:  11  13:13:52  -5.80  -3.97  -629.440364    2      1      
iter:  12  13:16:21  -5.87  -4.25  -629.439648    3      1      
iter:  13  13:18:51  -6.09  -4.03  -629.440158    2      1      
iter:  14  13:21:21  -6.69  -4.71  -629.440046    2      1      
iter:  15  13:23:51  -6.85  -4.84  -629.440157    2      1      
iter:  16  13:26:21  -6.98  -4.75  -629.440073    2      1      
iter:  17  13:28:52  -6.84  -5.04  -629.440056    2      1      
iter:  18  13:31:23  -7.45  -5.10  -629.439984    2      1      

Converged after 18 iterations.

Dipole moment: (-59.242512, -43.715842, 0.150507) |e|*Ang

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

Kinetic:       +211.216519
Potential:     -418.424231
External:        +0.000000
XC:            -434.003413
Entropy (-ST):   -1.299932
Local:          +12.421108
--------------------------
Free energy:   -630.089950
Extrapolated:  -629.439984

Fermi level: -4.71497

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63606    0.06941
  0   316     -4.58703    0.04837
  0   317     -4.51070    0.02551
  0   318     -4.46745    0.01725

  1   315     -4.81789    0.32745
  1   316     -4.80674    0.31759
  1   317     -4.76406    0.27569
  1   318     -4.72500    0.23335



Forces in eV/Ang:
  0 O    -0.00000    0.00061    0.76792
  1 Mo    0.00000   -0.00934   -3.09055
  2 Mo    0.00000   -0.00007    2.37189
  3 O     2.47790    0.00095   -0.42882
  4 O    -2.47790    0.00095   -0.42882
  5 O    -0.00000    0.00308    2.38500
  6 O     0.00000   -0.00094   -3.05517
  7 Mo    0.00000   -0.19274    0.14650
  8 Mo    0.00000   -0.00038   -0.74189
  9 O     2.62878    0.02586   -0.21404
 10 O    -2.62878    0.02586   -0.21404
 11 O    -0.00000    0.00677    2.34536
 12 O    -0.00000    0.01285    0.05101
 13 Mo    0.00000   -0.07702   -0.04118
 14 Mo   -0.00000    0.02365   -0.01273
 15 O     0.00843    0.00974    0.02830
 16 O    -0.00843    0.00974    0.02830
 17 O     0.00000   -0.01139    0.48933
 18 O    -0.00000    0.00263    0.00445
 19 Mo   -0.00000    0.01852    0.04197
 20 Mo   -0.00000    0.02845   -1.13953
 21 O    -0.22175    0.18046    0.25089
 22 O     0.22175    0.18046    0.25089
 23 O     0.00000   -0.02713    0.01314
 24 O     0.00000   -0.00218    0.76419
 25 Mo   -0.00000    0.00429   -3.08986
 26 Mo    0.00000   -0.00328    2.36488
 27 O     2.47663   -0.00071   -0.42913
 28 O    -2.47663   -0.00071   -0.42913
 29 O    -0.00000    0.00862    2.37396
 30 O     0.00000   -0.00710   -3.02081
 31 Mo   -0.00000    0.20837    0.14570
 32 Mo    0.00000   -0.01433   -0.59837
 33 O     2.62690   -0.02132   -0.21471
 34 O    -2.62690   -0.02132   -0.21471
 35 O    -0.00000    0.06618    2.30627
 36 O     0.00000   -0.02658    0.05352
 37 Mo   -0.00000    0.11229   -0.08692
 38 Mo    0.00000   -0.00466   -0.01704
 39 O    -0.00308   -0.01088    0.02123
 40 O     0.00308   -0.01088    0.02123
 41 O    -0.00000    0.03983   -0.02685
 42 O     0.00000   -0.01416    0.03202
 43 Mo    0.00000   -0.03374   -0.03022
 44 Mo   -0.00000    0.02675   -0.05942
 45 O    -0.11184   -0.14164    0.04376
 46 O     0.11184   -0.14164    0.04376
 47 O     0.00000   -0.02860    0.04983
 48 O    -0.00000    0.00295    0.76374
 49 Mo    0.00000   -0.00122   -3.08248
 50 Mo   -0.00000    0.00304    2.36633
 51 O     2.46603    0.00016   -0.43062
 52 O    -2.46603    0.00016   -0.43062
 53 O     0.00000   -0.00248    2.37488
 54 O    -0.00000    0.00543   -3.02380
 55 Mo   -0.00000    0.00233    0.38661
 56 Mo   -0.00000    0.01139   -0.60284
 57 O     2.61191    0.00296   -0.24228
 58 O    -2.61191    0.00296   -0.24228
 59 O     0.00000   -0.06139    2.31778
 60 O    -0.00000    0.00918    0.03429
 61 Mo    0.00000   -0.05126    0.01668
 62 Mo    0.00000   -0.03345   -0.01734
 63 O     0.00060   -0.01540    0.00135
 64 O    -0.00060   -0.01540    0.00135
 65 O    -0.00000    0.01779   -0.06279
 66 O    -0.00000    0.01966    0.04325
 67 Mo   -0.00000    0.03723   -0.04413
 68 Mo    0.00000   -0.07994    0.08361
 69 O     0.01872    0.01814   -0.00176
 70 O    -0.01872    0.01814   -0.00176
 71 O     0.00000   -0.03500   -0.00335
 72 N    -0.00000    0.75586    0.18176
 73 N     0.00000   -0.84328    0.00186

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.183768   25.132398    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.227211   25.527876    ( 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  13:37:01  -2.23   +inf  -629.487758    3      1      
iter:   2  13:39:34  -2.85  -2.80  -630.339402    3      1      
iter:   3  13:42:04  -3.27  -2.10  -629.445388    3      1      
iter:   4  13:44:36  -3.66  -3.30  -629.449469    3      1      
iter:   5  13:47:08  -3.75  -3.16  -629.437430    3      1      
iter:   6  13:49:40  -4.02  -3.58  -629.437840    2      1      
iter:   7  13:52:11  -4.82  -4.00  -629.437850    2      1      
iter:   8  13:54:41  -5.04  -4.03  -629.439537    2      1      
iter:   9  13:57:13  -5.05  -3.82  -629.437293    3      1      
iter:  10  13:59:45  -5.19  -3.42  -629.437938    3      1      
iter:  11  14:02:14  -5.41  -3.71  -629.439115    3      1      
iter:  12  14:04:45  -5.87  -3.90  -629.438357    2      1      
iter:  13  14:07:17  -5.98  -4.28  -629.438176    2      1      
iter:  14  14:09:49  -6.27  -4.58  -629.438046    2      1      
iter:  15  14:12:22  -6.65  -4.82  -629.438236    2      1      
iter:  16  14:14:54  -7.02  -4.60  -629.438135    2      1      
iter:  17  14:17:26  -7.10  -4.72  -629.437907    2      1      
iter:  18  14:19:43  -7.10  -4.49  -629.438173    2      1      
iter:  19  14:22:01  -7.36  -4.84  -629.438186    2      1      
iter:  20  14:24:19  -7.69  -4.81  -629.438177    2      1      

Converged after 20 iterations.

Dipole moment: (-59.242576, -43.716058, 0.151465) |e|*Ang

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

Kinetic:       +210.836540
Potential:     -418.126294
External:        +0.000000
XC:            -433.918844
Entropy (-ST):   -1.299240
Local:          +12.420041
--------------------------
Free energy:   -630.087797
Extrapolated:  -629.438177

Fermi level: -4.71476

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63623    0.06960
  0   316     -4.58619    0.04813
  0   317     -4.51038    0.02548
  0   318     -4.46724    0.01725

  1   315     -4.81739    0.32720
  1   316     -4.80713    0.31813
  1   317     -4.76413    0.27599
  1   318     -4.72436    0.23288



Forces in eV/Ang:
  0 O    -0.00000    0.00061    0.76819
  1 Mo    0.00000   -0.00929   -3.09189
  2 Mo    0.00000   -0.00006    2.36963
  3 O     2.47660    0.00096   -0.42951
  4 O    -2.47660    0.00096   -0.42951
  5 O    -0.00000    0.00303    2.38470
  6 O     0.00000   -0.00094   -3.05592
  7 Mo    0.00000   -0.19280    0.14614
  8 Mo    0.00000   -0.00032   -0.74364
  9 O     2.62870    0.02588   -0.21444
 10 O    -2.62870    0.02588   -0.21444
 11 O    -0.00000    0.00677    2.34524
 12 O    -0.00000    0.01318    0.05112
 13 Mo    0.00000   -0.08099   -0.04326
 14 Mo   -0.00000    0.02380   -0.01306
 15 O     0.00875    0.00994    0.02843
 16 O    -0.00875    0.00994    0.02843
 17 O     0.00000   -0.01537    0.49944
 18 O    -0.00000    0.00247    0.00392
 19 Mo   -0.00000    0.01841    0.04295
 20 Mo   -0.00000    0.04589   -1.16659
 21 O    -0.22254    0.18345    0.25438
 22 O     0.22254    0.18345    0.25438
 23 O     0.00000   -0.02638    0.01362
 24 O     0.00000   -0.00219    0.76442
 25 Mo   -0.00000    0.00434   -3.09121
 26 Mo    0.00000   -0.00333    2.36263
 27 O     2.47534   -0.00072   -0.42981
 28 O    -2.47534   -0.00072   -0.42981
 29 O    -0.00000    0.00862    2.37357
 30 O     0.00000   -0.00704   -3.02158
 31 Mo   -0.00000    0.20840    0.14533
 32 Mo    0.00000   -0.01436   -0.60014
 33 O     2.62698   -0.02133   -0.21506
 34 O    -2.62698   -0.02133   -0.21506
 35 O    -0.00000    0.06628    2.30624
 36 O     0.00000   -0.02772    0.05355
 37 Mo   -0.00000    0.11577   -0.08666
 38 Mo    0.00000   -0.00453   -0.01837
 39 O    -0.00305   -0.01115    0.02129
 40 O     0.00305   -0.01115    0.02129
 41 O    -0.00000    0.03984   -0.02749
 42 O     0.00000   -0.01439    0.03312
 43 Mo    0.00000   -0.03461   -0.02822
 44 Mo   -0.00000    0.02027   -0.05298
 45 O    -0.11233   -0.14670    0.05124
 46 O     0.11233   -0.14670    0.05124
 47 O     0.00000   -0.02959    0.05124
 48 O    -0.00000    0.00296    0.76406
 49 Mo    0.00000   -0.00133   -3.08374
 50 Mo   -0.00000    0.00308    2.36409
 51 O     2.46475    0.00015   -0.43131
 52 O    -2.46475    0.00015   -0.43131
 53 O     0.00000   -0.00244    2.37436
 54 O    -0.00000    0.00541   -3.02453
 55 Mo   -0.00000    0.00231    0.38638
 56 Mo   -0.00000    0.01142   -0.60442
 57 O     2.61171    0.00294   -0.24265
 58 O    -2.61171    0.00294   -0.24265
 59 O     0.00000   -0.06144    2.31774
 60 O    -0.00000    0.00963    0.03436
 61 Mo    0.00000   -0.04986    0.01582
 62 Mo    0.00000   -0.03368   -0.01864
 63 O     0.00074   -0.01543    0.00154
 64 O    -0.00074   -0.01543    0.00154
 65 O    -0.00000    0.01851   -0.06416
 66 O    -0.00000    0.01987    0.04433
 67 Mo   -0.00000    0.03851   -0.04633
 68 Mo    0.00000   -0.08128    0.08703
 69 O     0.02041    0.01821   -0.00212
 70 O    -0.02041    0.01821   -0.00212
 71 O     0.00000   -0.03432   -0.00211
 72 N    -0.00000    1.08153    0.27128
 73 N     0.00000   -1.12610   -0.05100

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.217292   25.152623    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.263925   25.543752    ( 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  14:29:27  -2.24   +inf  -629.451126    3      1      
iter:   2  14:31:48  -2.94  -2.89  -629.984631    3      1      
iter:   3  14:34:09  -3.38  -2.25  -629.441293    3      1      
iter:   4  14:36:30  -3.76  -3.30  -629.443923    3      1      
iter:   5  14:38:50  -3.66  -3.13  -629.434507    3      1      
iter:   6  14:41:10  -4.38  -3.53  -629.435325    2      1      
iter:   7  14:43:30  -4.99  -4.05  -629.435884    2      1      
iter:   8  14:45:51  -4.97  -4.10  -629.434686    2      1      
iter:   9  14:48:12  -4.91  -3.39  -629.437457    3      1      
iter:  10  14:50:34  -5.36  -3.66  -629.435865    3      1      
iter:  11  14:52:55  -5.62  -4.17  -629.435840    2      1      
iter:  12  14:55:14  -5.86  -4.35  -629.435553    2      1      
iter:  13  14:57:36  -6.35  -4.63  -629.435777    2      1      
iter:  14  14:59:57  -6.68  -4.56  -629.435506    2      1      
iter:  15  15:02:17  -7.01  -4.63  -629.435586    2      1      
iter:  16  15:04:39  -7.16  -4.83  -629.435755    2      1      
iter:  17  15:07:01  -7.16  -4.58  -629.435662    2      1      
iter:  18  15:09:18  -7.40  -4.96  -629.435661    2      1      

Converged after 18 iterations.

Dipole moment: (-59.242591, -43.716674, 0.152157) |e|*Ang

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

Kinetic:       +210.546708
Potential:     -417.898101
External:        +0.000000
XC:            -433.853623
Entropy (-ST):   -1.298919
Local:          +12.418814
--------------------------
Free energy:   -630.085120
Extrapolated:  -629.435661

Fermi level: -4.71392

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63533    0.06957
  0   316     -4.58545    0.04817
  0   317     -4.50959    0.02550
  0   318     -4.46631    0.01723

  1   315     -4.81655    0.32720
  1   316     -4.80639    0.31823
  1   317     -4.76340    0.27611
  1   318     -4.72366    0.23304



Forces in eV/Ang:
  0 O    -0.00000    0.00059    0.76830
  1 Mo    0.00000   -0.00924   -3.09152
  2 Mo    0.00000   -0.00005    2.37028
  3 O     2.47665    0.00096   -0.42950
  4 O    -2.47665    0.00096   -0.42950
  5 O    -0.00000    0.00300    2.38463
  6 O     0.00000   -0.00093   -3.05619
  7 Mo    0.00000   -0.19285    0.14525
  8 Mo    0.00000   -0.00027   -0.74459
  9 O     2.62883    0.02599   -0.21474
 10 O    -2.62883    0.02599   -0.21474
 11 O    -0.00000    0.00677    2.34500
 12 O    -0.00000    0.01354    0.05116
 13 Mo    0.00000   -0.08448   -0.04491
 14 Mo   -0.00000    0.02390   -0.01291
 15 O     0.00866    0.01019    0.02839
 16 O    -0.00866    0.01019    0.02839
 17 O     0.00000   -0.01910    0.50973
 18 O    -0.00000    0.00224    0.00242
 19 Mo   -0.00000    0.01778    0.04345
 20 Mo   -0.00000    0.06025   -1.19656
 21 O    -0.22407    0.18656    0.25786
 22 O     0.22407    0.18656    0.25786
 23 O     0.00000   -0.02595    0.01256
 24 O     0.00000   -0.00216    0.76449
 25 Mo   -0.00000    0.00437   -3.09087
 26 Mo    0.00000   -0.00334    2.36328
 27 O     2.47542   -0.00071   -0.42978
 28 O    -2.47542   -0.00071   -0.42978
 29 O    -0.00000    0.00863    2.37336
 30 O     0.00000   -0.00710   -3.02185
 31 Mo   -0.00000    0.20844    0.14445
 32 Mo    0.00000   -0.01445   -0.60108
 33 O     2.62724   -0.02141   -0.21533
 34 O    -2.62724   -0.02141   -0.21533
 35 O    -0.00000    0.06630    2.30614
 36 O     0.00000   -0.02872    0.05341
 37 Mo   -0.00000    0.11859   -0.08600
 38 Mo    0.00000   -0.00469   -0.01870
 39 O    -0.00340   -0.01149    0.02117
 40 O     0.00340   -0.01149    0.02117
 41 O    -0.00000    0.03953   -0.02668
 42 O     0.00000   -0.01466    0.03351
 43 Mo    0.00000   -0.03465   -0.02639
 44 Mo   -0.00000    0.01498   -0.04804
 45 O    -0.11309   -0.15199    0.05767
 46 O     0.11309   -0.15199    0.05767
 47 O     0.00000   -0.02964    0.05318
 48 O    -0.00000    0.00294    0.76419
 49 Mo    0.00000   -0.00142   -3.08339
 50 Mo   -0.00000    0.00308    2.36474
 51 O     2.46481    0.00015   -0.43130
 52 O    -2.46481    0.00015   -0.43130
 53 O     0.00000   -0.00241    2.37398
 54 O    -0.00000    0.00549   -3.02480
 55 Mo   -0.00000    0.00228    0.38552
 56 Mo   -0.00000    0.01150   -0.60518
 57 O     2.61180    0.00289   -0.24292
 58 O    -2.61180    0.00289   -0.24292
 59 O     0.00000   -0.06143    2.31763
 60 O    -0.00000    0.00986    0.03444
 61 Mo    0.00000   -0.04819    0.01496
 62 Mo    0.00000   -0.03354   -0.01884
 63 O     0.00059   -0.01543    0.00133
 64 O    -0.00059   -0.01543    0.00133
 65 O    -0.00000    0.01923   -0.06456
 66 O    -0.00000    0.02011    0.04452
 67 Mo   -0.00000    0.03907   -0.04582
 68 Mo    0.00000   -0.08199    0.08894
 69 O     0.02150    0.01840   -0.00326
 70 O    -0.02150    0.01840   -0.00326
 71 O     0.00000   -0.03420   -0.00134
 72 N    -0.00000    1.23378    0.35076
 73 N     0.00000   -1.32230   -0.18741

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.251483   25.173381    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.299187   25.557824    ( 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  15:14:38  -2.25   +inf  -629.473623    3      1      
iter:   2  15:17:08  -2.81  -2.76  -630.506603    3      1      
iter:   3  15:19:40  -3.25  -2.10  -629.440785    3      1      
iter:   4  15:22:11  -3.78  -3.43  -629.440064    3      1      
iter:   5  15:24:43  -3.67  -3.48  -629.440497    3      1      
iter:   6  15:27:14  -4.12  -3.16  -629.436993    3      1      
iter:   7  15:29:45  -4.81  -3.86  -629.437414    2      1      
iter:   8  15:32:16  -4.64  -3.88  -629.437828    2      1      
iter:   9  15:34:47  -4.95  -3.22  -629.437467    3      1      
iter:  10  15:37:17  -5.23  -3.96  -629.436375    2      1      
iter:  11  15:39:49  -5.72  -4.06  -629.436163    2      1      
iter:  12  15:42:21  -5.92  -4.06  -629.436372    2      1      
iter:  13  15:44:50  -5.84  -4.08  -629.436661    2      1      
iter:  14  15:47:20  -6.35  -4.60  -629.436254    2      1      
iter:  15  15:49:51  -6.50  -4.32  -629.436725    2      1      
iter:  16  15:52:23  -6.77  -4.55  -629.436668    2      1      
iter:  17  15:54:55  -6.70  -4.80  -629.436584    2      1      
iter:  18  15:57:23  -7.21  -5.04  -629.436618    2      1      
iter:  19  15:59:49  -7.67  -5.14  -629.436613    2      1      

Converged after 19 iterations.

Dipole moment: (-59.242626, -43.717745, 0.154543) |e|*Ang

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

Kinetic:       +210.727814
Potential:     -418.051134
External:        +0.000000
XC:            -433.883083
Entropy (-ST):   -1.298547
Local:          +12.419063
--------------------------
Free energy:   -630.085887
Extrapolated:  -629.436613

Fermi level: -4.71157

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63297    0.06957
  0   316     -4.58321    0.04821
  0   317     -4.50727    0.02550
  0   318     -4.46408    0.01725

  1   315     -4.81432    0.32730
  1   316     -4.80410    0.31828
  1   317     -4.76112    0.27618
  1   318     -4.72140    0.23314



Forces in eV/Ang:
  0 O    -0.00000    0.00059    0.76798
  1 Mo    0.00000   -0.00916   -3.09145
  2 Mo    0.00000   -0.00004    2.37068
  3 O     2.47687    0.00098   -0.42923
  4 O    -2.47687    0.00098   -0.42923
  5 O    -0.00000    0.00297    2.38538
  6 O     0.00000   -0.00094   -3.05611
  7 Mo    0.00000   -0.19285    0.14530
  8 Mo    0.00000   -0.00021   -0.74467
  9 O     2.62885    0.02600   -0.21448
 10 O    -2.62885    0.02600   -0.21448
 11 O    -0.00000    0.00677    2.34468
 12 O    -0.00000    0.01384    0.05129
 13 Mo    0.00000   -0.08830   -0.04664
 14 Mo   -0.00000    0.02399   -0.01216
 15 O     0.00855    0.01018    0.02860
 16 O    -0.00855    0.01018    0.02860
 17 O     0.00000   -0.02374    0.51875
 18 O     0.00000    0.00189    0.00137
 19 Mo   -0.00000    0.01729    0.04377
 20 Mo   -0.00000    0.07346   -1.22964
 21 O    -0.22414    0.18873    0.26181
 22 O     0.22414    0.18873    0.26181
 23 O     0.00000   -0.02462    0.01359
 24 O     0.00000   -0.00216    0.76413
 25 Mo   -0.00000    0.00434   -3.09084
 26 Mo    0.00000   -0.00336    2.36368
 27 O     2.47565   -0.00073   -0.42949
 28 O    -2.47565   -0.00073   -0.42949
 29 O    -0.00000    0.00864    2.37401
 30 O     0.00000   -0.00709   -3.02173
 31 Mo   -0.00000    0.20841    0.14451
 32 Mo    0.00000   -0.01456   -0.60125
 33 O     2.62745   -0.02143   -0.21502
 34 O    -2.62745   -0.02143   -0.21502
 35 O    -0.00000    0.06634    2.30577
 36 O     0.00000   -0.02970    0.05340
 37 Mo   -0.00000    0.12195   -0.08491
 38 Mo    0.00000   -0.00463   -0.01879
 39 O    -0.00379   -0.01152    0.02127
 40 O     0.00379   -0.01152    0.02127
 41 O    -0.00000    0.03839   -0.02750
 42 O     0.00000   -0.01553    0.03384
 43 Mo    0.00000   -0.03524   -0.02419
 44 Mo   -0.00000    0.01239   -0.04678
 45 O    -0.11517   -0.15683    0.06796
 46 O     0.11517   -0.15683    0.06796
 47 O     0.00000   -0.03061    0.05551
 48 O    -0.00000    0.00295    0.76390
 49 Mo    0.00000   -0.00150   -3.08331
 50 Mo   -0.00000    0.00309    2.36516
 51 O     2.46505    0.00015   -0.43102
 52 O    -2.46505    0.00015   -0.43102
 53 O     0.00000   -0.00239    2.37448
 54 O    -0.00000    0.00553   -3.02466
 55 Mo   -0.00000    0.00225    0.38570
 56 Mo   -0.00000    0.01161   -0.60518
 57 O     2.61174    0.00286   -0.24261
 58 O    -2.61174    0.00286   -0.24261
 59 O     0.00000   -0.06144    2.31720
 60 O    -0.00000    0.01005    0.03444
 61 Mo    0.00000   -0.04668    0.01436
 62 Mo    0.00000   -0.03360   -0.01859
 63 O     0.00029   -0.01547    0.00114
 64 O    -0.00029   -0.01547    0.00114
 65 O    -0.00000    0.02042   -0.06551
 66 O    -0.00000    0.02096    0.04448
 67 Mo   -0.00000    0.04037   -0.04704
 68 Mo    0.00000   -0.08279    0.09066
 69 O     0.02197    0.01798   -0.00177
 70 O    -0.02197    0.01798   -0.00177
 71 O     0.00000   -0.03410    0.00030
 72 N    -0.00000    1.07753    0.27662
 73 N     0.00000   -1.13692   -0.10740

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.286036   25.193534    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.335059   25.572379    ( 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  16:05:23  -2.24   +inf  -629.449092    3      1      
iter:   2  16:07:56  -3.03  -3.01  -629.750486    3      1      
iter:   3  16:10:28  -3.52  -2.37  -629.441030    3      1      
iter:   4  16:13:00  -3.77  -3.29  -629.446759    3      1      
iter:   5  16:15:33  -3.69  -3.12  -629.438938    3      1      
iter:   6  16:18:07  -4.48  -3.56  -629.437469    3      1      
iter:   7  16:20:40  -5.07  -3.99  -629.438085    2      1      
iter:   8  16:23:11  -4.81  -3.86  -629.436119    3      1      
iter:   9  16:25:46  -5.24  -3.61  -629.436782    2      1      
iter:  10  16:28:19  -5.44  -4.13  -629.436720    2      1      
iter:  11  16:30:50  -5.70  -4.10  -629.437127    2      1      
iter:  12  16:33:22  -6.28  -4.33  -629.437062    3      1      
iter:  13  16:35:55  -6.11  -4.28  -629.437100    2      1      
iter:  14  16:38:27  -6.22  -4.79  -629.437181    2      1      
iter:  15  16:40:59  -6.73  -4.66  -629.437173    2      1      
iter:  16  16:43:33  -6.86  -4.89  -629.436985    2      1      
iter:  17  16:46:05  -7.70  -4.83  -629.437122    2      1      

Converged after 17 iterations.

Dipole moment: (-59.242636, -43.718779, 0.156417) |e|*Ang

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

Kinetic:       +210.818981
Potential:     -418.135215
External:        +0.000000
XC:            -433.891192
Entropy (-ST):   -1.298157
Local:          +12.419382
--------------------------
Free energy:   -630.086200
Extrapolated:  -629.437122

Fermi level: -4.70995

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63146    0.06961
  0   316     -4.58151    0.04818
  0   317     -4.50567    0.02551
  0   318     -4.46250    0.01726

  1   315     -4.81268    0.32728
  1   316     -4.80269    0.31846
  1   317     -4.75965    0.27633
  1   318     -4.71976    0.23311



Forces in eV/Ang:
  0 O    -0.00000    0.00058    0.76783
  1 Mo    0.00000   -0.00914   -3.09204
  2 Mo    0.00000   -0.00003    2.37011
  3 O     2.47673    0.00096   -0.42954
  4 O    -2.47673    0.00096   -0.42954
  5 O    -0.00000    0.00295    2.38552
  6 O     0.00000   -0.00094   -3.05615
  7 Mo    0.00000   -0.19293    0.14543
  8 Mo    0.00000   -0.00016   -0.74524
  9 O     2.62892    0.02603   -0.21475
 10 O    -2.62892    0.02603   -0.21475
 11 O    -0.00000    0.00677    2.34464
 12 O    -0.00000    0.01411    0.05146
 13 Mo    0.00000   -0.09179   -0.04824
 14 Mo   -0.00000    0.02406   -0.01242
 15 O     0.00865    0.01034    0.02873
 16 O    -0.00865    0.01034    0.02873
 17 O     0.00000   -0.02748    0.52662
 18 O     0.00000    0.00161    0.00014
 19 Mo   -0.00000    0.01647    0.04573
 20 Mo   -0.00000    0.08372   -1.26103
 21 O    -0.22489    0.19117    0.26594
 22 O     0.22489    0.19117    0.26594
 23 O     0.00000   -0.02413    0.01385
 24 O     0.00000   -0.00212    0.76400
 25 Mo   -0.00000    0.00436   -3.09147
 26 Mo    0.00000   -0.00334    2.36310
 27 O     2.47551   -0.00070   -0.42978
 28 O    -2.47551   -0.00070   -0.42978
 29 O    -0.00000    0.00868    2.37398
 30 O     0.00000   -0.00710   -3.02175
 31 Mo   -0.00000    0.20848    0.14465
 32 Mo    0.00000   -0.01465   -0.60186
 33 O     2.62766   -0.02145   -0.21525
 34 O    -2.62766   -0.02145   -0.21525
 35 O    -0.00000    0.06639    2.30574
 36 O     0.00000   -0.03060    0.05337
 37 Mo   -0.00000    0.12490   -0.08403
 38 Mo    0.00000   -0.00457   -0.01976
 39 O    -0.00393   -0.01172    0.02130
 40 O     0.00393   -0.01172    0.02130
 41 O    -0.00000    0.03741   -0.02768
 42 O     0.00000   -0.01578    0.03478
 43 Mo    0.00000   -0.03561   -0.02114
 44 Mo   -0.00000    0.01021   -0.04382
 45 O    -0.11672   -0.16181    0.07602
 46 O     0.11672   -0.16181    0.07602
 47 O     0.00000   -0.03069    0.05745
 48 O    -0.00000    0.00290    0.76382
 49 Mo    0.00000   -0.00157   -3.08390
 50 Mo   -0.00000    0.00306    2.36459
 51 O     2.46488    0.00014   -0.43131
 52 O    -2.46488    0.00014   -0.43131
 53 O     0.00000   -0.00240    2.37432
 54 O    -0.00000    0.00558   -3.02466
 55 Mo   -0.00000    0.00222    0.38587
 56 Mo   -0.00000    0.01168   -0.60568
 57 O     2.61174    0.00284   -0.24283
 58 O    -2.61174    0.00284   -0.24283
 59 O     0.00000   -0.06146    2.31712
 60 O    -0.00000    0.01021    0.03459
 61 Mo    0.00000   -0.04516    0.01372
 62 Mo    0.00000   -0.03367   -0.01929
 63 O     0.00044   -0.01553    0.00118
 64 O    -0.00044   -0.01553    0.00118
 65 O    -0.00000    0.02126   -0.06639
 66 O    -0.00000    0.02114    0.04512
 67 Mo   -0.00000    0.04143   -0.04665
 68 Mo    0.00000   -0.08320    0.09280
 69 O     0.02282    0.01804   -0.00163
 70 O    -0.02282    0.01804   -0.00163
 71 O     0.00000   -0.03425    0.00190
 72 N    -0.00000    1.07275    0.32804
 73 N     0.00000   -1.07561   -0.09896

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.320556   25.213742    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.370700   25.586714    ( 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  16:53:41  -2.22   +inf  -629.456200    3      1      
iter:   2  16:56:15  -2.96  -2.90  -629.984283    3      1      
iter:   3  16:58:48  -3.42  -2.25  -629.442003    3      1      
iter:   4  17:01:21  -3.72  -3.42  -629.441965    3      1      
iter:   5  17:03:51  -3.71  -3.34  -629.441114    3      1      
iter:   6  17:06:23  -4.36  -3.29  -629.438416    3      1      
iter:   7  17:08:56  -5.10  -3.95  -629.438787    2      1      
iter:   8  17:11:28  -4.72  -3.92  -629.438467    2      1      
iter:   9  17:14:00  -5.06  -3.26  -629.437754    3      1      
iter:  10  17:16:31  -5.40  -4.10  -629.437671    2      1      
iter:  11  17:19:01  -5.89  -4.09  -629.437674    2      1      
iter:  12  17:21:31  -6.23  -4.20  -629.437714    2      1      
iter:  13  17:24:02  -6.02  -4.13  -629.438090    2      1      
iter:  14  17:26:34  -6.36  -4.58  -629.437550    2      1      
iter:  15  17:29:06  -6.53  -4.23  -629.437977    2      1      
iter:  16  17:31:38  -6.88  -4.82  -629.438009    2      1      
iter:  17  17:34:10  -6.79  -4.83  -629.437906    2      1      
iter:  18  17:36:39  -7.50  -5.03  -629.437911    2      1      

Converged after 18 iterations.

Dipole moment: (-59.242645, -43.719516, 0.157708) |e|*Ang

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

Kinetic:       +210.948332
Potential:     -418.250129
External:        +0.000000
XC:            -433.908546
Entropy (-ST):   -1.298025
Local:          +12.421444
--------------------------
Free energy:   -630.086924
Extrapolated:  -629.437911

Fermi level: -4.70847

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62991    0.06958
  0   316     -4.58030    0.04828
  0   317     -4.50425    0.02552
  0   318     -4.46123    0.01729

  1   315     -4.81142    0.32748
  1   316     -4.80110    0.31836
  1   317     -4.75815    0.27632
  1   318     -4.71847    0.23333



Forces in eV/Ang:
  0 O    -0.00000    0.00058    0.76743
  1 Mo    0.00000   -0.00909   -3.09198
  2 Mo    0.00000   -0.00003    2.37041
  3 O     2.47724    0.00097   -0.42947
  4 O    -2.47724    0.00097   -0.42947
  5 O    -0.00000    0.00294    2.38612
  6 O     0.00000   -0.00095   -3.05630
  7 Mo    0.00000   -0.19293    0.14555
  8 Mo    0.00000   -0.00011   -0.74526
  9 O     2.62920    0.02605   -0.21452
 10 O    -2.62920    0.02605   -0.21452
 11 O    -0.00000    0.00677    2.34488
 12 O    -0.00000    0.01433    0.05180
 13 Mo    0.00000   -0.09530   -0.04889
 14 Mo   -0.00000    0.02415   -0.01140
 15 O     0.00845    0.01039    0.02904
 16 O    -0.00845    0.01039    0.02904
 17 O     0.00000   -0.03080    0.53476
 18 O     0.00000    0.00141   -0.00055
 19 Mo   -0.00000    0.01666    0.04628
 20 Mo   -0.00000    0.09277   -1.29033
 21 O    -0.22558    0.19308    0.26942
 22 O     0.22558    0.19308    0.26942
 23 O     0.00000   -0.02356    0.01298
 24 O     0.00000   -0.00211    0.76358
 25 Mo   -0.00000    0.00434   -3.09146
 26 Mo    0.00000   -0.00333    2.36337
 27 O     2.47604   -0.00070   -0.42970
 28 O    -2.47604   -0.00070   -0.42970
 29 O    -0.00000    0.00870    2.37441
 30 O     0.00000   -0.00711   -3.02189
 31 Mo   -0.00000    0.20846    0.14479
 32 Mo    0.00000   -0.01475   -0.60194
 33 O     2.62808   -0.02147   -0.21499
 34 O    -2.62808   -0.02147   -0.21499
 35 O    -0.00000    0.06640    2.30605
 36 O     0.00000   -0.03142    0.05356
 37 Mo   -0.00000    0.12792   -0.08217
 38 Mo    0.00000   -0.00456   -0.01927
 39 O    -0.00433   -0.01180    0.02156
 40 O     0.00433   -0.01180    0.02156
 41 O    -0.00000    0.03598   -0.02682
 42 O     0.00000   -0.01617    0.03529
 43 Mo    0.00000   -0.03674   -0.01934
 44 Mo   -0.00000    0.00820   -0.04261
 45 O    -0.11887   -0.16631    0.08429
 46 O     0.11887   -0.16631    0.08429
 47 O     0.00000   -0.03048    0.05819
 48 O    -0.00000    0.00290    0.76344
 49 Mo    0.00000   -0.00162   -3.08387
 50 Mo   -0.00000    0.00305    2.36488
 51 O     2.46539    0.00013   -0.43123
 52 O    -2.46539    0.00013   -0.43123
 53 O     0.00000   -0.00239    2.37464
 54 O    -0.00000    0.00563   -3.02479
 55 Mo   -0.00000    0.00219    0.38606
 56 Mo   -0.00000    0.01177   -0.60572
 57 O     2.61195    0.00281   -0.24257
 58 O    -2.61195    0.00281   -0.24257
 59 O     0.00000   -0.06143    2.31737
 60 O    -0.00000    0.01037    0.03500
 61 Mo    0.00000   -0.04375    0.01390
 62 Mo    0.00000   -0.03367   -0.01856
 63 O     0.00011   -0.01559    0.00123
 64 O    -0.00011   -0.01559    0.00123
 65 O    -0.00000    0.02227   -0.06608
 66 O    -0.00000    0.02137    0.04542
 67 Mo   -0.00000    0.04252   -0.04717
 68 Mo    0.00000   -0.08326    0.09336
 69 O     0.02331    0.01796   -0.00117
 70 O    -0.02331    0.01796   -0.00117
 71 O     0.00000   -0.03470    0.00232
 72 N    -0.00000    0.95219    0.31064
 73 N     0.00000   -1.00018   -0.01338

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.355033   25.234023    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.406025   25.601598    ( 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  17:42:12  -2.23   +inf  -629.449740    3      1      
iter:   2  17:44:34  -3.17  -3.32  -629.457914    3      1      
iter:   3  17:46:56  -3.72  -2.87  -629.462108    3      1      
iter:   4  17:49:18  -3.68  -3.02  -629.449621    3      1      
iter:   5  17:51:39  -3.70  -3.13  -629.445902    3      1      
iter:   6  17:54:00  -4.65  -3.34  -629.440572    3      1      
iter:   7  17:56:22  -5.24  -4.06  -629.441240    2      1      
iter:   8  17:58:43  -5.05  -3.84  -629.439182    3      1      
iter:   9  18:01:02  -5.30  -3.86  -629.440141    2      1      
iter:  10  18:03:24  -5.64  -4.02  -629.439991    3      1      
iter:  11  18:05:44  -6.08  -4.30  -629.439904    2      1      
iter:  12  18:08:04  -5.97  -4.21  -629.440799    2      1      
iter:  13  18:10:26  -6.32  -4.11  -629.440194    2      1      
iter:  14  18:12:45  -6.53  -4.74  -629.440324    2      1      
iter:  15  18:15:08  -6.77  -4.67  -629.440238    2      1      
iter:  16  18:17:29  -7.00  -4.73  -629.440247    2      1      
iter:  17  18:19:50  -7.19  -4.86  -629.440200    1      1      
iter:  18  18:22:08  -7.31  -5.10  -629.440117    2      1      
iter:  19  18:24:24  -7.52  -4.79  -629.440476    2      1      

Converged after 19 iterations.

Dipole moment: (-59.242605, -43.720249, 0.160899) |e|*Ang

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

Kinetic:       +211.108447
Potential:     -418.386114
External:        +0.000000
XC:            -433.931493
Entropy (-ST):   -1.297176
Local:          +12.417272
--------------------------
Free energy:   -630.089064
Extrapolated:  -629.440476

Fermi level: -4.70639

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62834    0.06983
  0   316     -4.57707    0.04785
  0   317     -4.50193    0.02547
  0   318     -4.45883    0.01724

  1   315     -4.80868    0.32690
  1   316     -4.79991    0.31917
  1   317     -4.75657    0.27684
  1   318     -4.71560    0.23245



Forces in eV/Ang:
  0 O    -0.00000    0.00057    0.76842
  1 Mo    0.00000   -0.00906   -3.09304
  2 Mo    0.00000   -0.00003    2.36844
  3 O     2.47485    0.00096   -0.43006
  4 O    -2.47485    0.00096   -0.43006
  5 O    -0.00000    0.00294    2.38545
  6 O     0.00000   -0.00095   -3.05738
  7 Mo    0.00000   -0.19300    0.14430
  8 Mo    0.00000   -0.00007   -0.74721
  9 O     2.62881    0.02611   -0.21531
 10 O    -2.62881    0.02611   -0.21531
 11 O    -0.00000    0.00678    2.34484
 12 O    -0.00000    0.01443    0.05149
 13 Mo    0.00000   -0.09885   -0.05160
 14 Mo   -0.00000    0.02418   -0.01281
 15 O     0.00881    0.01062    0.02893
 16 O    -0.00881    0.01062    0.02893
 17 O     0.00000   -0.03355    0.54086
 18 O     0.00000    0.00134   -0.00121
 19 Mo   -0.00000    0.01558    0.04460
 20 Mo   -0.00000    0.09944   -1.32385
 21 O    -0.22554    0.19580    0.26958
 22 O     0.22554    0.19580    0.26958
 23 O     0.00000   -0.02354    0.01222
 24 O     0.00000   -0.00210    0.76458
 25 Mo   -0.00000    0.00432   -3.09256
 26 Mo    0.00000   -0.00338    2.36141
 27 O     2.47366   -0.00070   -0.43028
 28 O    -2.47366   -0.00070   -0.43028
 29 O    -0.00000    0.00869    2.37365
 30 O     0.00000   -0.00698   -3.02301
 31 Mo   -0.00000    0.20853    0.14356
 32 Mo    0.00000   -0.01482   -0.60380
 33 O     2.62780   -0.02153   -0.21575
 34 O    -2.62780   -0.02153   -0.21575
 35 O    -0.00000    0.06649    2.30593
 36 O     0.00000   -0.03241    0.05343
 37 Mo   -0.00000    0.13101   -0.08266
 38 Mo    0.00000   -0.00439   -0.02243
 39 O    -0.00413   -0.01208    0.02145
 40 O     0.00413   -0.01208    0.02145
 41 O    -0.00000    0.03435   -0.02852
 42 O     0.00000   -0.01631    0.03625
 43 Mo    0.00000   -0.03683   -0.02027
 44 Mo   -0.00000    0.00756   -0.04022
 45 O    -0.12003   -0.17145    0.08836
 46 O     0.12003   -0.17145    0.08836
 47 O     0.00000   -0.03216    0.05813
 48 O    -0.00000    0.00289    0.76446
 49 Mo    0.00000   -0.00165   -3.08487
 50 Mo   -0.00000    0.00310    2.36293
 51 O     2.46301    0.00013   -0.43182
 52 O    -2.46301    0.00013   -0.43182
 53 O     0.00000   -0.00236    2.37378
 54 O    -0.00000    0.00555   -3.02590
 55 Mo   -0.00000    0.00215    0.38496
 56 Mo   -0.00000    0.01181   -0.60754
 57 O     2.61144    0.00279   -0.24332
 58 O    -2.61144    0.00279   -0.24332
 59 O     0.00000   -0.06149    2.31720
 60 O    -0.00000    0.01082    0.03520
 61 Mo    0.00000   -0.04239    0.01198
 62 Mo    0.00000   -0.03389   -0.02133
 63 O     0.00069   -0.01566    0.00158
 64 O    -0.00069   -0.01566    0.00158
 65 O    -0.00000    0.02335   -0.06853
 66 O    -0.00000    0.02137    0.04593
 67 Mo   -0.00000    0.04332   -0.05144
 68 Mo    0.00000   -0.08331    0.09472
 69 O     0.02554    0.01812   -0.00412
 70 O    -0.02554    0.01812   -0.00412
 71 O     0.00000   -0.03284    0.00231
 72 N    -0.00000    0.85550    0.31387
 73 N     0.00000   -0.89925   -0.00846

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.389571   25.254200    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.441316   25.616500    ( 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  18:29:34  -2.23   +inf  -629.750314    3      1      
iter:   2  18:31:57  -2.10  -2.33  -638.526790    3      1      
iter:   3  18:34:19  -2.52  -1.62  -629.545854    3      1      
iter:   4  18:36:39  -3.04  -2.58  -629.450208    4      1      
iter:   5  18:38:58  -3.59  -3.32  -629.446274    3      1      
iter:   6  18:41:19  -3.64  -3.51  -629.441474    3      1      
iter:   7  18:43:39  -4.11  -3.59  -629.443479    3      1      
iter:   8  18:46:01  -4.25  -3.73  -629.441424    2      1      
iter:   9  18:48:23  -4.80  -3.47  -629.445036    3      1      
iter:  10  18:50:42  -5.05  -3.58  -629.443709    2      1      
iter:  11  18:53:04  -5.06  -3.85  -629.442670    3      1      
iter:  12  18:55:24  -5.34  -4.02  -629.442178    2      1      
iter:  13  18:57:46  -5.59  -4.01  -629.441877    2      1      
iter:  14  19:00:06  -5.77  -4.18  -629.443103    2      1      
iter:  15  19:02:27  -5.96  -4.01  -629.441742    2      1      
iter:  16  19:04:49  -6.29  -4.13  -629.442425    2      1      
iter:  17  19:07:11  -6.54  -4.53  -629.442266    2      1      
iter:  18  19:09:28  -6.78  -4.74  -629.442333    2      1      
iter:  19  19:11:46  -6.97  -4.78  -629.442316    2      1      
iter:  20  19:14:04  -7.20  -5.03  -629.442263    2      1      
iter:  21  19:16:21  -7.60  -5.05  -629.442344    2      1      

Converged after 21 iterations.

Dipole moment: (-59.242614, -43.720742, 0.160578) |e|*Ang

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

Kinetic:       +211.228973
Potential:     -418.481211
External:        +0.000000
XC:            -433.953988
Entropy (-ST):   -1.297415
Local:          +12.412591
--------------------------
Free energy:   -630.091051
Extrapolated:  -629.442344

Fermi level: -4.70585

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62742    0.06964
  0   316     -4.57734    0.04815
  0   317     -4.50155    0.02550
  0   318     -4.45844    0.01727

  1   315     -4.80856    0.32727
  1   316     -4.79886    0.31872
  1   317     -4.75582    0.27662
  1   318     -4.71564    0.23310



Forces in eV/Ang:
  0 O    -0.00000    0.00057    0.76778
  1 Mo    0.00000   -0.00904   -3.09171
  2 Mo    0.00000   -0.00002    2.37089
  3 O     2.47651    0.00097   -0.42960
  4 O    -2.47651    0.00097   -0.42960
  5 O    -0.00000    0.00294    2.38560
  6 O     0.00000   -0.00096   -3.05657
  7 Mo    0.00000   -0.19295    0.14462
  8 Mo    0.00000   -0.00004   -0.74692
  9 O     2.62907    0.02613   -0.21481
 10 O    -2.62907    0.02613   -0.21481
 11 O    -0.00000    0.00679    2.34450
 12 O    -0.00000    0.01456    0.05144
 13 Mo    0.00000   -0.10176   -0.05168
 14 Mo   -0.00000    0.02424   -0.01116
 15 O     0.00856    0.01060    0.02932
 16 O    -0.00856    0.01060    0.02932
 17 O     0.00000   -0.03623    0.54699
 18 O     0.00000    0.00113   -0.00200
 19 Mo   -0.00000    0.01557    0.04514
 20 Mo   -0.00000    0.10647   -1.34797
 21 O    -0.22614    0.19700    0.27326
 22 O     0.22614    0.19700    0.27326
 23 O     0.00000   -0.02286    0.01112
 24 O     0.00000   -0.00209    0.76394
 25 Mo   -0.00000    0.00430   -3.09128
 26 Mo    0.00000   -0.00336    2.36384
 27 O     2.47534   -0.00070   -0.42981
 28 O    -2.47534   -0.00070   -0.42981
 29 O    -0.00000    0.00872    2.37368
 30 O     0.00000   -0.00710   -3.02218
 31 Mo   -0.00000    0.20847    0.14389
 32 Mo    0.00000   -0.01495   -0.60357
 33 O     2.62818   -0.02155   -0.21523
 34 O    -2.62818   -0.02155   -0.21523
 35 O    -0.00000    0.06645    2.30577
 36 O     0.00000   -0.03300    0.05301
 37 Mo   -0.00000    0.13344   -0.08043
 38 Mo    0.00000   -0.00458   -0.02102
 39 O    -0.00454   -0.01207    0.02177
 40 O     0.00454   -0.01207    0.02177
 41 O    -0.00000    0.03239   -0.02747
 42 O     0.00000   -0.01675    0.03666
 43 Mo    0.00000   -0.03763   -0.01803
 44 Mo   -0.00000    0.00657   -0.03858
 45 O    -0.12266   -0.17498    0.09751
 46 O     0.12266   -0.17498    0.09751
 47 O     0.00000   -0.03150    0.05883
 48 O    -0.00000    0.00287    0.76384
 49 Mo    0.00000   -0.00167   -3.08358
 50 Mo   -0.00000    0.00308    2.36538
 51 O     2.46468    0.00012   -0.43135
 52 O    -2.46468    0.00012   -0.43135
 53 O     0.00000   -0.00237    2.37375
 54 O    -0.00000    0.00570   -3.02506
 55 Mo   -0.00000    0.00212    0.38528
 56 Mo   -0.00000    0.01196   -0.60737
 57 O     2.61166    0.00278   -0.24276
 58 O    -2.61166    0.00278   -0.24276
 59 O     0.00000   -0.06145    2.31700
 60 O    -0.00000    0.01088    0.03509
 61 Mo    0.00000   -0.04117    0.01240
 62 Mo    0.00000   -0.03363   -0.01975
 63 O     0.00023   -0.01570    0.00138
 64 O    -0.00023   -0.01570    0.00138
 65 O    -0.00000    0.02439   -0.06762
 66 O    -0.00000    0.02170    0.04619
 67 Mo   -0.00000    0.04417   -0.05048
 68 Mo    0.00000   -0.08327    0.09452
 69 O     0.02516    0.01786   -0.00263
 70 O    -0.02516    0.01786   -0.00263
 71 O     0.00000   -0.03377    0.00276
 72 N    -0.00000    0.75642    0.29801
 73 N     0.00000   -0.77787    0.01415

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.423951   25.274646    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.475773   25.630791    ( 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  19:21:32  -2.25   +inf  -629.479292    3      1      
iter:   2  19:23:54  -2.86  -2.79  -630.395577    3      1      
iter:   3  19:26:14  -3.31  -2.12  -629.450408    3      1      
iter:   4  19:28:35  -3.86  -3.41  -629.449692    3      1      
iter:   5  19:30:57  -3.72  -3.46  -629.450562    3      1      
iter:   6  19:33:18  -4.20  -3.16  -629.446367    3      1      
iter:   7  19:35:37  -4.91  -3.81  -629.446867    2      1      
iter:   8  19:37:59  -4.72  -3.81  -629.445513    2      1      
iter:   9  19:40:19  -5.09  -3.37  -629.446533    3      1      
iter:  10  19:42:39  -5.30  -3.97  -629.445463    2      1      
iter:  11  19:45:00  -5.74  -4.02  -629.445358    3      1      
iter:  12  19:47:21  -6.01  -4.12  -629.445501    2      1      
iter:  13  19:49:42  -5.74  -4.08  -629.445930    2      1      
iter:  14  19:52:05  -6.13  -4.37  -629.445447    2      1      
iter:  15  19:54:36  -6.36  -4.38  -629.446101    2      1      
iter:  16  19:57:09  -6.56  -4.27  -629.445752    2      1      
iter:  17  19:59:40  -6.90  -4.85  -629.445673    2      1      
iter:  18  20:02:05  -7.21  -4.97  -629.445750    2      1      
iter:  19  20:04:30  -7.40  -4.97  -629.445709    2      1      
iter:  20  20:06:56  -7.73  -5.05  -629.445685    2      1      

Converged after 20 iterations.

Dipole moment: (-59.242633, -43.721191, 0.161391) |e|*Ang

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

Kinetic:       +211.532802
Potential:     -418.731708
External:        +0.000000
XC:            -434.007067
Entropy (-ST):   -1.297358
Local:          +12.408967
--------------------------
Free energy:   -630.094365
Extrapolated:  -629.445685

Fermi level: -4.70482

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62622    0.06956
  0   316     -4.57657    0.04825
  0   317     -4.50055    0.02551
  0   318     -4.45731    0.01725

  1   315     -4.80763    0.32735
  1   316     -4.79774    0.31862
  1   317     -4.75480    0.27663
  1   318     -4.71481    0.23331



Forces in eV/Ang:
  0 O    -0.00000    0.00057    0.76745
  1 Mo    0.00000   -0.00901   -3.09107
  2 Mo    0.00000   -0.00002    2.37144
  3 O     2.47727    0.00098   -0.42908
  4 O    -2.47727    0.00098   -0.42908
  5 O    -0.00000    0.00294    2.38738
  6 O     0.00000   -0.00097   -3.05545
  7 Mo    0.00000   -0.19297    0.14564
  8 Mo    0.00000   -0.00002   -0.74581
  9 O     2.62903    0.02614   -0.21435
 10 O    -2.62903    0.02614   -0.21435
 11 O    -0.00000    0.00680    2.34420
 12 O    -0.00000    0.01461    0.05180
 13 Mo    0.00000   -0.10467   -0.05253
 14 Mo   -0.00000    0.02425   -0.01076
 15 O     0.00823    0.01053    0.02923
 16 O    -0.00823    0.01053    0.02923
 17 O     0.00000   -0.03860    0.55196
 18 O     0.00000    0.00096   -0.00273
 19 Mo   -0.00000    0.01522    0.04501
 20 Mo   -0.00000    0.11196   -1.37290
 21 O    -0.22644    0.19857    0.27497
 22 O     0.22644    0.19857    0.27497
 23 O     0.00000   -0.02217    0.01078
 24 O     0.00000   -0.00209    0.76360
 25 Mo   -0.00000    0.00425   -3.09068
 26 Mo    0.00000   -0.00336    2.36436
 27 O     2.47611   -0.00071   -0.42928
 28 O    -2.47611   -0.00071   -0.42928
 29 O    -0.00000    0.00871    2.37526
 30 O     0.00000   -0.00712   -3.02099
 31 Mo   -0.00000    0.20849    0.14493
 32 Mo    0.00000   -0.01508   -0.60258
 33 O     2.62824   -0.02157   -0.21476
 34 O    -2.62824   -0.02157   -0.21476
 35 O    -0.00000    0.06647    2.30565
 36 O     0.00000   -0.03366    0.05325
 37 Mo   -0.00000    0.13590   -0.07907
 38 Mo    0.00000   -0.00454   -0.02099
 39 O    -0.00500   -0.01203    0.02165
 40 O     0.00500   -0.01203    0.02165
 41 O    -0.00000    0.03029   -0.02789
 42 O     0.00000   -0.01739    0.03686
 43 Mo    0.00000   -0.03812   -0.01625
 44 Mo   -0.00000    0.00666   -0.03684
 45 O    -0.12556   -0.17882    0.10509
 46 O     0.12556   -0.17882    0.10509
 47 O     0.00000   -0.03170    0.05997
 48 O    -0.00000    0.00287    0.76350
 49 Mo    0.00000   -0.00167   -3.08294
 50 Mo   -0.00000    0.00307    2.36592
 51 O     2.46546    0.00012   -0.43081
 52 O    -2.46546    0.00012   -0.43081
 53 O     0.00000   -0.00236    2.37527
 54 O    -0.00000    0.00575   -3.02386
 55 Mo   -0.00000    0.00209    0.38637
 56 Mo   -0.00000    0.01208   -0.60646
 57 O     2.61154    0.00277   -0.24227
 58 O    -2.61154    0.00277   -0.24227
 59 O     0.00000   -0.06144    2.31684
 60 O    -0.00000    0.01105    0.03568
 61 Mo    0.00000   -0.04004    0.01214
 62 Mo    0.00000   -0.03359   -0.01944
 63 O    -0.00022   -0.01576    0.00116
 64 O     0.00022   -0.01576    0.00116
 65 O    -0.00000    0.02535   -0.06805
 66 O    -0.00000    0.02215    0.04612
 67 Mo   -0.00000    0.04488   -0.05165
 68 Mo    0.00000   -0.08320    0.09465
 69 O     0.02554    0.01753   -0.00283
 70 O    -0.02554    0.01753   -0.00283
 71 O     0.00000   -0.03395    0.00344
 72 N    -0.00000    0.50441    0.23506
 73 N     0.00000   -0.57547    0.08323

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.458168   25.295363    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.510747   25.645566    ( 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  20:12:26  -2.24   +inf  -629.456907    3      1      
iter:   2  20:14:56  -3.14  -3.13  -629.539303    3      1      
iter:   3  20:17:24  -3.67  -2.64  -629.458736    3      1      
iter:   4  20:19:53  -4.08  -2.92  -629.453152    3      1      
iter:   5  20:22:23  -3.74  -3.27  -629.449517    3      1      
iter:   6  20:24:53  -4.57  -3.46  -629.446215    2      1      
iter:   7  20:27:21  -5.08  -3.95  -629.446946    2      1      
iter:   8  20:29:50  -4.87  -3.77  -629.444868    3      1      
iter:   9  20:32:20  -5.18  -3.95  -629.445288    2      1      
iter:  10  20:34:50  -5.52  -3.98  -629.445605    3      1      
iter:  11  20:37:21  -6.15  -4.36  -629.445256    2      1      
iter:  12  20:39:49  -5.84  -4.11  -629.446981    2      1      
iter:  13  20:42:19  -6.11  -3.86  -629.445620    2      1      
iter:  14  20:44:50  -6.51  -4.75  -629.445600    2      1      
iter:  15  20:47:20  -6.75  -4.87  -629.445614    2      1      
iter:  16  20:49:50  -6.71  -5.03  -629.445518    2      1      
iter:  17  20:52:17  -7.35  -4.77  -629.445613    2      1      
iter:  18  20:54:44  -7.62  -5.04  -629.445632    2      1      

Converged after 18 iterations.

Dipole moment: (-59.242636, -43.721481, 0.162108) |e|*Ang

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

Kinetic:       +211.715533
Potential:     -418.891108
External:        +0.000000
XC:            -434.034190
Entropy (-ST):   -1.297128
Local:          +12.412697
--------------------------
Free energy:   -630.094196
Extrapolated:  -629.445632

Fermi level: -4.70442

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62599    0.06964
  0   316     -4.57591    0.04815
  0   317     -4.50009    0.02550
  0   318     -4.45699    0.01726

  1   315     -4.80715    0.32728
  1   316     -4.79751    0.31879
  1   317     -4.75452    0.27675
  1   318     -4.71425    0.23313



Forces in eV/Ang:
  0 O    -0.00000    0.00058    0.76760
  1 Mo    0.00000   -0.00902   -3.09161
  2 Mo    0.00000   -0.00002    2.37040
  3 O     2.47681    0.00097   -0.42945
  4 O    -2.47681    0.00097   -0.42945
  5 O    -0.00000    0.00295    2.38740
  6 O     0.00000   -0.00097   -3.05592
  7 Mo    0.00000   -0.19304    0.14550
  8 Mo    0.00000    0.00002   -0.74657
  9 O     2.62908    0.02618   -0.21478
 10 O    -2.62908    0.02618   -0.21478
 11 O    -0.00000    0.00680    2.34440
 12 O    -0.00000    0.01463    0.05173
 13 Mo    0.00000   -0.10756   -0.05299
 14 Mo   -0.00000    0.02423   -0.01025
 15 O     0.00825    0.01057    0.02984
 16 O    -0.00825    0.01057    0.02984
 17 O     0.00000   -0.04031    0.55666
 18 O     0.00000    0.00083   -0.00298
 19 Mo   -0.00000    0.01491    0.04531
 20 Mo   -0.00000    0.11517   -1.39743
 21 O    -0.22677    0.20028    0.27714
 22 O     0.22677    0.20028    0.27714
 23 O     0.00000   -0.02199    0.00843
 24 O     0.00000   -0.00207    0.76377
 25 Mo   -0.00000    0.00425   -3.09127
 26 Mo    0.00000   -0.00336    2.36329
 27 O     2.47565   -0.00069   -0.42963
 28 O    -2.47565   -0.00069   -0.42963
 29 O    -0.00000    0.00871    2.37512
 30 O     0.00000   -0.00712   -3.02147
 31 Mo   -0.00000    0.20856    0.14480
 32 Mo    0.00000   -0.01518   -0.60329
 33 O     2.62836   -0.02161   -0.21518
 34 O    -2.62836   -0.02161   -0.21518
 35 O    -0.00000    0.06651    2.30603
 36 O     0.00000   -0.03421    0.05321
 37 Mo   -0.00000    0.13840   -0.07768
 38 Mo    0.00000   -0.00439   -0.02147
 39 O    -0.00508   -0.01210    0.02225
 40 O     0.00508   -0.01210    0.02225
 41 O    -0.00000    0.02829   -0.02774
 42 O     0.00000   -0.01765    0.03773
 43 Mo    0.00000   -0.03859   -0.01476
 44 Mo   -0.00000    0.00749   -0.03448
 45 O    -0.12801   -0.18266    0.11201
 46 O     0.12801   -0.18266    0.11201
 47 O     0.00000   -0.03162    0.05969
 48 O    -0.00000    0.00285    0.76367
 49 Mo    0.00000   -0.00167   -3.08348
 50 Mo   -0.00000    0.00307    2.36485
 51 O     2.46499    0.00011   -0.43117
 52 O    -2.46499    0.00011   -0.43117
 53 O     0.00000   -0.00236    2.37508
 54 O    -0.00000    0.00578   -3.02434
 55 Mo   -0.00000    0.00205    0.38635
 56 Mo   -0.00000    0.01217   -0.60728
 57 O     2.61153    0.00275   -0.24264
 58 O    -2.61153    0.00275   -0.24264
 59 O     0.00000   -0.06146    2.31720
 60 O    -0.00000    0.01119    0.03606
 61 Mo    0.00000   -0.03897    0.01210
 62 Mo    0.00000   -0.03367   -0.01967
 63 O    -0.00008   -0.01581    0.00180
 64 O     0.00008   -0.01581    0.00180
 65 O    -0.00000    0.02611   -0.06831
 66 O    -0.00000    0.02226    0.04669
 67 Mo   -0.00000    0.04541   -0.05222
 68 Mo    0.00000   -0.08308    0.09548
 69 O     0.02609    0.01741   -0.00337
 70 O    -0.02609    0.01741   -0.00337
 71 O     0.00000   -0.03394    0.00329
 72 N    -0.00000    0.37448    0.20869
 73 N     0.00000   -0.41010    0.06789

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.492261   25.316283    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.546139   25.659986    ( 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  21:00:14  -2.24   +inf  -629.463438    3      1      
iter:   2  21:02:45  -2.99  -2.92  -629.920665    3      1      
iter:   3  21:05:16  -3.46  -2.28  -629.451129    3      1      
iter:   4  21:07:45  -3.74  -3.39  -629.454082    3      1      
iter:   5  21:10:14  -3.74  -3.20  -629.449167    3      1      
iter:   6  21:12:45  -4.52  -3.40  -629.447824    3      1      
iter:   7  21:15:16  -5.10  -3.89  -629.447931    2      1      
iter:   8  21:17:44  -4.72  -3.97  -629.446779    3      1      
iter:   9  21:20:14  -5.22  -3.35  -629.447103    3      1      
iter:  10  21:22:44  -5.54  -4.19  -629.446841    2      1      
iter:  11  21:25:15  -5.75  -4.05  -629.446979    3      1      
iter:  12  21:27:45  -6.14  -4.12  -629.446984    3      1      
iter:  13  21:30:14  -6.02  -4.18  -629.447377    2      1      
iter:  14  21:32:45  -6.06  -4.49  -629.446805    2      1      
iter:  15  21:35:15  -6.43  -4.26  -629.447403    2      1      
iter:  16  21:37:45  -6.81  -4.47  -629.447221    2      1      
iter:  17  21:40:12  -7.03  -4.91  -629.447140    2      1      
iter:  18  21:42:40  -7.65  -5.09  -629.447160    2      1      

Converged after 18 iterations.

Dipole moment: (-59.242649, -43.721805, 0.162349) |e|*Ang

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

Kinetic:       +211.838550
Potential:     -419.002886
External:        +0.000000
XC:            -434.049168
Entropy (-ST):   -1.297135
Local:          +12.414910
--------------------------
Free energy:   -630.095728
Extrapolated:  -629.447160

Fermi level: -4.70406

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62557    0.06961
  0   316     -4.57576    0.04823
  0   317     -4.49977    0.02550
  0   318     -4.45678    0.01728

  1   315     -4.80695    0.32742
  1   316     -4.79707    0.31871
  1   317     -4.75414    0.27672
  1   318     -4.71400    0.23325



Forces in eV/Ang:
  0 O    -0.00000    0.00058    0.76736
  1 Mo    0.00000   -0.00904   -3.09206
  2 Mo    0.00000   -0.00003    2.37047
  3 O     2.47705    0.00097   -0.42952
  4 O    -2.47705    0.00097   -0.42952
  5 O    -0.00000    0.00296    2.38742
  6 O     0.00000   -0.00098   -3.05615
  7 Mo    0.00000   -0.19309    0.14560
  8 Mo    0.00000    0.00003   -0.74648
  9 O     2.62931    0.02609   -0.21461
 10 O    -2.62931    0.02609   -0.21461
 11 O    -0.00000    0.00681    2.34435
 12 O    -0.00000    0.01465    0.05193
 13 Mo    0.00000   -0.10995   -0.05347
 14 Mo   -0.00000    0.02425   -0.00999
 15 O     0.00822    0.01065    0.02961
 16 O    -0.00822    0.01065    0.02961
 17 O     0.00000   -0.04152    0.55950
 18 O     0.00000    0.00069   -0.00393
 19 Mo   -0.00000    0.01468    0.04701
 20 Mo   -0.00000    0.11713   -1.41838
 21 O    -0.22730    0.20153    0.27994
 22 O     0.22730    0.20153    0.27994
 23 O     0.00000   -0.02181    0.00740
 24 O     0.00000   -0.00208    0.76353
 25 Mo   -0.00000    0.00424   -3.09177
 26 Mo    0.00000   -0.00333    2.36338
 27 O     2.47590   -0.00069   -0.42969
 28 O    -2.47590   -0.00069   -0.42969
 29 O    -0.00000    0.00872    2.37510
 30 O     0.00000   -0.00710   -3.02163
 31 Mo   -0.00000    0.20861    0.14492
 32 Mo    0.00000   -0.01523   -0.60332
 33 O     2.62867   -0.02154   -0.21499
 34 O    -2.62867   -0.02154   -0.21499
 35 O    -0.00000    0.06653    2.30592
 36 O     0.00000   -0.03477    0.05297
 37 Mo   -0.00000    0.14046   -0.07661
 38 Mo    0.00000   -0.00454   -0.02160
 39 O    -0.00521   -0.01218    0.02200
 40 O     0.00521   -0.01218    0.02200
 41 O    -0.00000    0.02612   -0.02773
 42 O     0.00000   -0.01806    0.03820
 43 Mo    0.00000   -0.03908   -0.01186
 44 Mo   -0.00000    0.00828   -0.03206
 45 O    -0.13083   -0.18595    0.11962
 46 O     0.13083   -0.18595    0.11962
 47 O     0.00000   -0.03116    0.05995
 48 O    -0.00000    0.00285    0.76342
 49 Mo    0.00000   -0.00166   -3.08389
 50 Mo   -0.00000    0.00305    2.36496
 51 O     2.46522    0.00010   -0.43121
 52 O    -2.46522    0.00010   -0.43121
 53 O     0.00000   -0.00237    2.37505
 54 O    -0.00000    0.00580   -3.02448
 55 Mo   -0.00000    0.00204    0.38643
 56 Mo   -0.00000    0.01224   -0.60745
 57 O     2.61163    0.00276   -0.24246
 58 O    -2.61163    0.00276   -0.24246
 59 O     0.00000   -0.06147    2.31703
 60 O    -0.00000    0.01141    0.03620
 61 Mo    0.00000   -0.03803    0.01182
 62 Mo    0.00000   -0.03347   -0.01961
 63 O    -0.00011   -0.01589    0.00135
 64 O     0.00011   -0.01589    0.00135
 65 O    -0.00000    0.02691   -0.06860
 66 O    -0.00000    0.02251    0.04706
 67 Mo   -0.00000    0.04595   -0.05146
 68 Mo    0.00000   -0.08286    0.09601
 69 O     0.02632    0.01728   -0.00307
 70 O    -0.02632    0.01728   -0.00307
 71 O     0.00000   -0.03438    0.00375
 72 N    -0.00000    0.31744    0.12357
 73 N     0.00000   -0.31784    0.13126

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.526339   25.337229    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.582039   25.674287    ( 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  21:48:09  -2.23   +inf  -629.453580    3      1      
iter:   2  21:50:40  -3.17  -3.49  -629.452493    3      1      
iter:   3  21:53:09  -3.63  -3.48  -629.459269    3      1      
iter:   4  21:55:37  -3.53  -3.05  -629.511322    3      1      
iter:   5  21:58:06  -3.91  -2.75  -629.447554    2      1      
iter:   6  22:00:34  -4.75  -3.71  -629.447506    2      1      
iter:   7  22:03:02  -5.22  -4.08  -629.448169    2      1      
iter:   8  22:05:33  -4.95  -3.85  -629.446414    3      1      
iter:   9  22:08:04  -5.23  -3.89  -629.447035    3      1      
iter:  10  22:10:31  -5.70  -4.25  -629.446941    2      1      
iter:  11  22:13:00  -6.20  -4.24  -629.446950    2      1      
iter:  12  22:15:29  -5.96  -4.16  -629.448003    2      1      
iter:  13  22:17:58  -6.43  -4.05  -629.447198    2      1      
iter:  14  22:20:27  -6.89  -4.81  -629.447279    2      1      
iter:  15  22:22:59  -6.97  -4.80  -629.447198    2      1      
iter:  16  22:25:31  -7.01  -5.02  -629.447153    2      1      
iter:  17  22:28:01  -7.28  -4.83  -629.447268    2      1      
iter:  18  22:30:26  -7.56  -4.78  -629.447225    2      1      

Converged after 18 iterations.

Dipole moment: (-59.242639, -43.721659, 0.161992) |e|*Ang

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

Kinetic:       +211.896272
Potential:     -419.058551
External:        +0.000000
XC:            -434.050562
Entropy (-ST):   -1.297004
Local:          +12.414119
--------------------------
Free energy:   -630.095726
Extrapolated:  -629.447225

Fermi level: -4.70450

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62605    0.06963
  0   316     -4.57607    0.04818
  0   317     -4.50018    0.02550
  0   318     -4.45710    0.01727

  1   315     -4.80728    0.32732
  1   316     -4.79762    0.31880
  1   317     -4.75468    0.27684
  1   318     -4.71434    0.23315



Forces in eV/Ang:
  0 O    -0.00000    0.00058    0.76746
  1 Mo    0.00000   -0.00905   -3.09194
  2 Mo    0.00000   -0.00003    2.37048
  3 O     2.47682    0.00098   -0.42957
  4 O    -2.47682    0.00098   -0.42957
  5 O    -0.00000    0.00297    2.38756
  6 O     0.00000   -0.00098   -3.05593
  7 Mo    0.00000   -0.19311    0.14586
  8 Mo    0.00000    0.00005   -0.74665
  9 O     2.62930    0.02615   -0.21469
 10 O    -2.62930    0.02615   -0.21469
 11 O    -0.00000    0.00682    2.34458
 12 O    -0.00000    0.01462    0.05220
 13 Mo    0.00000   -0.11235   -0.05388
 14 Mo   -0.00000    0.02424   -0.01001
 15 O     0.00822    0.01067    0.02991
 16 O    -0.00822    0.01067    0.02991
 17 O     0.00000   -0.04246    0.56316
 18 O     0.00000    0.00061   -0.00413
 19 Mo   -0.00000    0.01425    0.04690
 20 Mo   -0.00000    0.11906   -1.43905
 21 O    -0.22782    0.20287    0.28072
 22 O     0.22782    0.20287    0.28072
 23 O     0.00000   -0.02182    0.00617
 24 O     0.00000   -0.00208    0.76363
 25 Mo   -0.00000    0.00422   -3.09168
 26 Mo    0.00000   -0.00335    2.36336
 27 O     2.47568   -0.00069   -0.42974
 28 O    -2.47568   -0.00069   -0.42974
 29 O    -0.00000    0.00871    2.37508
 30 O     0.00000   -0.00712   -3.02143
 31 Mo   -0.00000    0.20862    0.14520
 32 Mo    0.00000   -0.01536   -0.60347
 33 O     2.62871   -0.02161   -0.21507
 34 O    -2.62871   -0.02161   -0.21507
 35 O    -0.00000    0.06652    2.30629
 36 O     0.00000   -0.03531    0.05316
 37 Mo   -0.00000    0.14256   -0.07559
 38 Mo    0.00000   -0.00438   -0.02237
 39 O    -0.00527   -0.01220    0.02232
 40 O     0.00527   -0.01220    0.02232
 41 O    -0.00000    0.02405   -0.02763
 42 O     0.00000   -0.01812    0.03880
 43 Mo    0.00000   -0.03936   -0.01072
 44 Mo   -0.00000    0.00941   -0.02905
 45 O    -0.13362   -0.18920    0.12537
 46 O     0.13362   -0.18920    0.12537
 47 O     0.00000   -0.03085    0.05922
 48 O    -0.00000    0.00284    0.76351
 49 Mo    0.00000   -0.00164   -3.08377
 50 Mo   -0.00000    0.00307    2.36495
 51 O     2.46503    0.00010   -0.43127
 52 O    -2.46503    0.00010   -0.43127
 53 O     0.00000   -0.00236    2.37502
 54 O    -0.00000    0.00585   -3.02428
 55 Mo   -0.00000    0.00201    0.38677
 56 Mo   -0.00000    0.01237   -0.60776
 57 O     2.61156    0.00276   -0.24250
 58 O    -2.61156    0.00276   -0.24250
 59 O     0.00000   -0.06145    2.31739
 60 O    -0.00000    0.01168    0.03682
 61 Mo    0.00000   -0.03720    0.01162
 62 Mo    0.00000   -0.03359   -0.02019
 63 O    -0.00015   -0.01595    0.00174
 64 O     0.00015   -0.01595    0.00174
 65 O    -0.00000    0.02760   -0.06871
 66 O    -0.00000    0.02243    0.04760
 67 Mo   -0.00000    0.04638   -0.05213
 68 Mo    0.00000   -0.08305    0.09607
 69 O     0.02669    0.01720   -0.00432
 70 O    -0.02669    0.01720   -0.00432
 71 O     0.00000   -0.03444    0.00330
 72 N    -0.00000    0.24690    0.10006
 73 N     0.00000   -0.40447    0.04367

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.541793   25.349003    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.601464   25.678840    ( 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  22:35:57  -2.78   +inf  -629.453606    3      1      
iter:   2  22:38:27  -3.59  -3.27  -629.493533    3      1      
iter:   3  22:40:55  -4.02  -2.70  -629.454961    3      1      
iter:   4  22:43:25  -4.43  -3.25  -629.447608    3      1      
iter:   5  22:45:55  -4.25  -3.70  -629.445344    3      1      
iter:   6  22:48:25  -4.90  -3.73  -629.446061    2      1      
iter:   7  22:50:53  -5.60  -4.18  -629.445764    2      1      
iter:   8  22:53:25  -5.28  -4.01  -629.446824    2      1      
iter:   9  22:55:56  -5.65  -4.04  -629.446343    3      1      
iter:  10  22:58:25  -5.84  -4.40  -629.446613    2      1      
iter:  11  23:00:55  -6.39  -4.23  -629.446515    2      1      
iter:  12  23:03:24  -6.33  -4.35  -629.445661    2      1      
iter:  13  23:05:53  -6.33  -4.02  -629.446324    2      1      
iter:  14  23:08:22  -6.96  -4.76  -629.446232    2      1      
iter:  15  23:10:45  -6.95  -5.01  -629.446268    2      1      
iter:  16  23:13:17  -7.16  -5.16  -629.446244    2      1      
iter:  17  23:15:50  -7.63  -5.38  -629.446243    2      1      

Converged after 17 iterations.

Dipole moment: (-59.242579, -43.721185, 0.161504) |e|*Ang

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

Kinetic:       +211.655050
Potential:     -418.872519
External:        +0.000000
XC:            -433.994171
Entropy (-ST):   -1.297021
Local:          +12.413909
--------------------------
Free energy:   -630.094753
Extrapolated:  -629.446243

Fermi level: -4.70480

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62634    0.06963
  0   316     -4.57638    0.04819
  0   317     -4.50046    0.02549
  0   318     -4.45744    0.01727

  1   315     -4.80760    0.32735
  1   316     -4.79790    0.31879
  1   317     -4.75496    0.27682
  1   318     -4.71464    0.23315



Forces in eV/Ang:
  0 O    -0.00000    0.00058    0.76782
  1 Mo    0.00000   -0.00907   -3.09171
  2 Mo    0.00000   -0.00003    2.37106
  3 O     2.47681    0.00098   -0.42940
  4 O    -2.47681    0.00098   -0.42940
  5 O    -0.00000    0.00297    2.38775
  6 O     0.00000   -0.00098   -3.05620
  7 Mo    0.00000   -0.19311    0.14570
  8 Mo    0.00000    0.00006   -0.74658
  9 O     2.62943    0.02615   -0.21458
 10 O    -2.62943    0.02615   -0.21458
 11 O    -0.00000    0.00683    2.34445
 12 O    -0.00000    0.01460    0.05221
 13 Mo    0.00000   -0.11331   -0.05359
 14 Mo   -0.00000    0.02425   -0.00934
 15 O     0.00812    0.01066    0.03006
 16 O    -0.00812    0.01066    0.03006
 17 O     0.00000   -0.04209    0.56493
 18 O     0.00000    0.00071   -0.00408
 19 Mo   -0.00000    0.01448    0.04482
 20 Mo   -0.00000    0.11750   -1.45118
 21 O    -0.22817    0.20346    0.27946
 22 O     0.22817    0.20346    0.27946
 23 O     0.00000   -0.02254    0.00225
 24 O     0.00000   -0.00207    0.76399
 25 Mo   -0.00000    0.00424   -3.09145
 26 Mo    0.00000   -0.00334    2.36392
 27 O     2.47567   -0.00069   -0.42958
 28 O    -2.47567   -0.00069   -0.42958
 29 O    -0.00000    0.00870    2.37519
 30 O     0.00000   -0.00712   -3.02168
 31 Mo   -0.00000    0.20862    0.14505
 32 Mo    0.00000   -0.01540   -0.60343
 33 O     2.62885   -0.02161   -0.21496
 34 O    -2.62885   -0.02161   -0.21496
 35 O    -0.00000    0.06651    2.30627
 36 O     0.00000   -0.03549    0.05296
 37 Mo   -0.00000    0.14348   -0.07518
 38 Mo    0.00000   -0.00438   -0.02207
 39 O    -0.00535   -0.01218    0.02251
 40 O     0.00535   -0.01218    0.02251
 41 O    -0.00000    0.02316   -0.02626
 42 O     0.00000   -0.01835    0.03890
 43 Mo    0.00000   -0.03973   -0.01296
 44 Mo   -0.00000    0.00996   -0.02873
 45 O    -0.13419   -0.19110    0.12464
 46 O     0.13419   -0.19110    0.12464
 47 O     0.00000   -0.03024    0.05601
 48 O    -0.00000    0.00283    0.76387
 49 Mo    0.00000   -0.00163   -3.08354
 50 Mo   -0.00000    0.00307    2.36551
 51 O     2.46502    0.00010   -0.43110
 52 O    -2.46502    0.00010   -0.43110
 53 O     0.00000   -0.00235    2.37512
 54 O    -0.00000    0.00586   -3.02453
 55 Mo   -0.00000    0.00199    0.38666
 56 Mo   -0.00000    0.01243   -0.60785
 57 O     2.61165    0.00276   -0.24237
 58 O    -2.61165    0.00276   -0.24237
 59 O     0.00000   -0.06143    2.31731
 60 O    -0.00000    0.01180    0.03685
 61 Mo    0.00000   -0.03691    0.01170
 62 Mo    0.00000   -0.03358   -0.01989
 63 O    -0.00020   -0.01598    0.00187
 64 O     0.00020   -0.01598    0.00187
 65 O    -0.00000    0.02787   -0.06824
 66 O    -0.00000    0.02254    0.04764
 67 Mo   -0.00000    0.04628   -0.05393
 68 Mo    0.00000   -0.08343    0.09296
 69 O     0.02730    0.01773   -0.00738
 70 O    -0.02730    0.01773   -0.00738
 71 O     0.00000   -0.03420    0.00069
 72 N    -0.00000    0.44456    0.21903
 73 N     0.00000   -0.48970   -0.01092

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.566214   25.367390    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.631839   25.686304    ( 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  23:24:17  -2.40   +inf  -629.459430    3      1      
iter:   2  23:26:52  -3.22  -3.11  -629.564135    3      1      
iter:   3  23:29:25  -3.70  -2.51  -629.457565    3      1      
iter:   4  23:31:58  -4.10  -3.16  -629.448531    3      1      
iter:   5  23:34:32  -3.86  -3.46  -629.444085    3      1      
iter:   6  23:37:05  -4.68  -3.67  -629.444883    2      1      
iter:   7  23:39:37  -5.31  -4.11  -629.444333    2      1      
iter:   8  23:42:10  -4.99  -3.84  -629.446368    2      1      
iter:   9  23:44:43  -5.27  -3.78  -629.445194    3      1      
iter:  10  23:47:16  -5.58  -4.29  -629.445389    2      1      
iter:  11  23:49:49  -6.03  -4.20  -629.445396    2      1      
iter:  12  23:52:22  -6.19  -4.24  -629.444611    2      1      
iter:  13  23:54:55  -6.19  -4.07  -629.444992    2      1      
iter:  14  23:57:28  -6.62  -4.86  -629.444917    2      1      
iter:  15  00:00:01  -6.89  -4.72  -629.445222    2      1      
iter:  16  00:02:34  -6.81  -4.48  -629.445010    2      1      
iter:  17  00:05:08  -7.41  -5.07  -629.445092    2      1      

Converged after 17 iterations.

Dipole moment: (-59.242580, -43.720577, 0.161478) |e|*Ang

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

Kinetic:       +211.243445
Potential:     -418.546060
External:        +0.000000
XC:            -433.904942
Entropy (-ST):   -1.296855
Local:          +12.410894
--------------------------
Free energy:   -630.093519
Extrapolated:  -629.445092

Fermi level: -4.70502

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62664    0.06967
  0   316     -4.57627    0.04806
  0   317     -4.50059    0.02547
  0   318     -4.45739    0.01723

  1   315     -4.80755    0.32711
  1   316     -4.79836    0.31901
  1   317     -4.75531    0.27696
  1   318     -4.71468    0.23295



Forces in eV/Ang:
  0 O    -0.00000    0.00058    0.76824
  1 Mo    0.00000   -0.00910   -3.09175
  2 Mo    0.00000   -0.00003    2.37092
  3 O     2.47629    0.00098   -0.42945
  4 O    -2.47629    0.00098   -0.42945
  5 O    -0.00000    0.00298    2.38747
  6 O     0.00000   -0.00097   -3.05635
  7 Mo    0.00000   -0.19316    0.14524
  8 Mo    0.00000    0.00006   -0.74710
  9 O     2.62909    0.02614   -0.21476
 10 O    -2.62909    0.02614   -0.21476
 11 O    -0.00000    0.00683    2.34427
 12 O    -0.00000    0.01453    0.05214
 13 Mo    0.00000   -0.11472   -0.05413
 14 Mo   -0.00000    0.02419   -0.00974
 15 O     0.00819    0.01072    0.02986
 16 O    -0.00819    0.01072    0.02986
 17 O     0.00000   -0.04164    0.56622
 18 O     0.00000    0.00070   -0.00445
 19 Mo   -0.00000    0.01399    0.04450
 20 Mo   -0.00000    0.11549   -1.46728
 21 O    -0.22844    0.20472    0.27972
 22 O     0.22844    0.20472    0.27972
 23 O     0.00000   -0.02273    0.00106
 24 O     0.00000   -0.00207    0.76440
 25 Mo   -0.00000    0.00426   -3.09151
 26 Mo    0.00000   -0.00335    2.36377
 27 O     2.47515   -0.00069   -0.42962
 28 O    -2.47515   -0.00069   -0.42962
 29 O    -0.00000    0.00868    2.37484
 30 O     0.00000   -0.00708   -3.02184
 31 Mo   -0.00000    0.20868    0.14459
 32 Mo    0.00000   -0.01545   -0.60395
 33 O     2.62853   -0.02161   -0.21516
 34 O    -2.62853   -0.02161   -0.21516
 35 O    -0.00000    0.06656    2.30602
 36 O     0.00000   -0.03583    0.05272
 37 Mo   -0.00000    0.14493   -0.07555
 38 Mo    0.00000   -0.00437   -0.02317
 39 O    -0.00529   -0.01228    0.02237
 40 O     0.00529   -0.01228    0.02237
 41 O    -0.00000    0.02177   -0.02632
 42 O     0.00000   -0.01867    0.03939
 43 Mo    0.00000   -0.03957   -0.01274
 44 Mo   -0.00000    0.01078   -0.02463
 45 O    -0.13591   -0.19373    0.12841
 46 O     0.13591   -0.19373    0.12841
 47 O     0.00000   -0.03048    0.05479
 48 O    -0.00000    0.00284    0.76428
 49 Mo    0.00000   -0.00163   -3.08355
 50 Mo   -0.00000    0.00307    2.36536
 51 O     2.46450    0.00009   -0.43115
 52 O    -2.46450    0.00009   -0.43115
 53 O     0.00000   -0.00234    2.37480
 54 O    -0.00000    0.00582   -3.02468
 55 Mo   -0.00000    0.00197    0.38626
 56 Mo   -0.00000    0.01249   -0.60849
 57 O     2.61127    0.00275   -0.24255
 58 O    -2.61127    0.00275   -0.24255
 59 O     0.00000   -0.06147    2.31710
 60 O    -0.00000    0.01212    0.03698
 61 Mo    0.00000   -0.03653    0.01091
 62 Mo    0.00000   -0.03352   -0.02087
 63 O     0.00001   -0.01599    0.00181
 64 O    -0.00001   -0.01599    0.00181
 65 O    -0.00000    0.02823   -0.06903
 66 O    -0.00000    0.02280    0.04794
 67 Mo   -0.00000    0.04621   -0.05490
 68 Mo    0.00000   -0.08407    0.09353
 69 O     0.02804    0.01799   -0.00946
 70 O    -0.02804    0.01799   -0.00946
 71 O     0.00000   -0.03348    0.00016
 72 N    -0.00000    0.79239    0.22904
 73 N     0.00000   -0.84416   -0.16300

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.589776   25.384166    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.662460   25.687624    ( 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  00:21:41  -2.44   +inf  -629.452094    3      1      
iter:   2  00:24:14  -3.07  -2.94  -629.895476    2      1      
iter:   3  00:26:47  -3.49  -2.30  -629.445609    3      1      
iter:   4  00:29:18  -3.97  -3.37  -629.445689    3      1      
iter:   5  00:31:41  -3.87  -3.36  -629.440315    3      1      
iter:   6  00:34:03  -4.50  -3.42  -629.441118    3      1      
iter:   7  00:36:25  -5.15  -3.96  -629.441452    2      1      
iter:   8  00:38:47  -5.14  -4.21  -629.440523    3      1      
iter:   9  00:41:09  -5.07  -3.70  -629.442241    3      1      
iter:  10  00:43:31  -5.64  -4.02  -629.441494    3      1      
iter:  11  00:45:54  -6.09  -4.28  -629.441767    2      1      
iter:  12  00:48:17  -6.23  -4.26  -629.441647    2      1      
iter:  13  00:50:39  -6.30  -4.54  -629.441352    2      1      
iter:  14  00:53:01  -6.49  -4.56  -629.441487    2      1      
iter:  15  00:55:23  -6.85  -4.97  -629.441467    2      1      
iter:  16  00:57:46  -7.36  -4.95  -629.441562    2      1      
iter:  17  01:00:08  -7.45  -4.98  -629.441554    2      1      

Converged after 17 iterations.

Dipole moment: (-59.242601, -43.719733, 0.160012) |e|*Ang

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

Kinetic:       +210.835458
Potential:     -418.221513
External:        +0.000000
XC:            -433.818400
Entropy (-ST):   -1.296970
Local:          +12.411386
--------------------------
Free energy:   -630.090039
Extrapolated:  -629.441554

Fermi level: -4.70637

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62792    0.06963
  0   316     -4.57781    0.04813
  0   317     -4.50198    0.02548
  0   318     -4.45881    0.01724

  1   315     -4.80901    0.32721
  1   316     -4.79957    0.31888
  1   317     -4.75663    0.27692
  1   318     -4.71610    0.23303



Forces in eV/Ang:
  0 O    -0.00000    0.00058    0.76819
  1 Mo    0.00000   -0.00914   -3.09184
  2 Mo    0.00000   -0.00003    2.37085
  3 O     2.47647    0.00098   -0.42937
  4 O    -2.47647    0.00098   -0.42937
  5 O    -0.00000    0.00298    2.38773
  6 O     0.00000   -0.00098   -3.05629
  7 Mo    0.00000   -0.19314    0.14539
  8 Mo   -0.00000    0.00006   -0.74721
  9 O     2.62929    0.02616   -0.21480
 10 O    -2.62929    0.02616   -0.21480
 11 O    -0.00000    0.00684    2.34396
 12 O    -0.00000    0.01450    0.05209
 13 Mo    0.00000   -0.11570   -0.05402
 14 Mo   -0.00000    0.02412   -0.00983
 15 O     0.00806    0.01073    0.02971
 16 O    -0.00806    0.01073    0.02971
 17 O     0.00000   -0.04112    0.56627
 18 O     0.00000    0.00063   -0.00526
 19 Mo   -0.00000    0.01417    0.04581
 20 Mo   -0.00000    0.11373   -1.47820
 21 O    -0.22907    0.20563    0.28093
 22 O     0.22907    0.20563    0.28093
 23 O     0.00000   -0.02245   -0.00029
 24 O     0.00000   -0.00207    0.76435
 25 Mo   -0.00000    0.00430   -3.09160
 26 Mo    0.00000   -0.00335    2.36370
 27 O     2.47534   -0.00069   -0.42954
 28 O    -2.47534   -0.00069   -0.42954
 29 O    -0.00000    0.00867    2.37504
 30 O     0.00000   -0.00713   -3.02178
 31 Mo   -0.00000    0.20865    0.14472
 32 Mo    0.00000   -0.01551   -0.60404
 33 O     2.62873   -0.02165   -0.21520
 34 O    -2.62873   -0.02165   -0.21520
 35 O    -0.00000    0.06656    2.30583
 36 O     0.00000   -0.03607    0.05241
 37 Mo   -0.00000    0.14615   -0.07558
 38 Mo    0.00000   -0.00430   -0.02329
 39 O    -0.00540   -0.01229    0.02223
 40 O     0.00540   -0.01229    0.02223
 41 O    -0.00000    0.02095   -0.02662
 42 O     0.00000   -0.01872    0.03916
 43 Mo    0.00000   -0.03969   -0.01012
 44 Mo   -0.00000    0.01036   -0.01776
 45 O    -0.13842   -0.19579    0.13349
 46 O     0.13842   -0.19579    0.13349
 47 O     0.00000   -0.02990    0.05459
 48 O    -0.00000    0.00283    0.76422
 49 Mo    0.00000   -0.00164   -3.08363
 50 Mo   -0.00000    0.00307    2.36529
 51 O     2.46469    0.00009   -0.43107
 52 O    -2.46469    0.00009   -0.43107
 53 O     0.00000   -0.00233    2.37500
 54 O    -0.00000    0.00589   -3.02463
 55 Mo   -0.00000    0.00196    0.38642
 56 Mo   -0.00000    0.01257   -0.60868
 57 O     2.61144    0.00276   -0.24256
 58 O    -2.61144    0.00276   -0.24256
 59 O     0.00000   -0.06145    2.31691
 60 O    -0.00000    0.01237    0.03694
 61 Mo    0.00000   -0.03639    0.01078
 62 Mo    0.00000   -0.03350   -0.02094
 63 O    -0.00028   -0.01601    0.00155
 64 O     0.00028   -0.01601    0.00155
 65 O    -0.00000    0.02836   -0.06937
 66 O    -0.00000    0.02286    0.04764
 67 Mo   -0.00000    0.04591   -0.05295
 68 Mo    0.00000   -0.08476    0.09451
 69 O     0.02825    0.01819   -0.01047
 70 O    -0.02825    0.01819   -0.01047
 71 O     0.00000   -0.03400    0.00013
 72 N    -0.00000    1.12357    0.39085
 73 N     0.00000   -1.13048   -0.15279

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.621576   25.407099    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.702301   25.691186    ( 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  01:08:14  -2.20   +inf  -629.443526    3      1      
iter:   2  01:10:39  -3.03  -3.14  -629.577057    2      1      
iter:   3  01:13:03  -3.52  -2.56  -629.443024    3      1      
iter:   4  01:15:27  -3.54  -3.20  -629.452113    3      1      
iter:   5  01:17:50  -3.64  -3.06  -629.437626    3      1      
iter:   6  01:20:13  -4.74  -3.64  -629.438005    3      1      
iter:   7  01:22:36  -4.89  -4.10  -629.437463    2      1      
iter:   8  01:24:59  -4.99  -3.96  -629.438713    3      1      
iter:   9  01:27:21  -5.31  -3.95  -629.437891    2      1      
iter:  10  01:29:44  -5.79  -4.38  -629.437956    2      1      
iter:  11  01:32:07  -6.14  -4.33  -629.438772    3      1      
iter:  12  01:34:28  -6.27  -3.97  -629.438106    2      1      
iter:  13  01:36:51  -6.56  -4.63  -629.438147    2      1      
iter:  14  01:39:13  -6.60  -4.55  -629.437929    2      1      
iter:  15  01:41:34  -6.97  -4.94  -629.438011    2      1      
iter:  16  01:43:56  -7.17  -4.90  -629.437937    2      1      
iter:  17  01:46:18  -7.16  -5.02  -629.438045    2      1      
iter:  18  01:48:40  -7.56  -4.98  -629.437957    2      1      

Converged after 18 iterations.

Dipole moment: (-59.242589, -43.718765, 0.159452) |e|*Ang

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

Kinetic:       +210.449804
Potential:     -417.922443
External:        +0.000000
XC:            -433.726660
Entropy (-ST):   -1.297107
Local:          +12.409896
--------------------------
Free energy:   -630.086511
Extrapolated:  -629.437957

Fermi level: -4.70668

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62821    0.06962
  0   316     -4.57835    0.04822
  0   317     -4.50235    0.02549
  0   318     -4.45943    0.01729

  1   315     -4.80958    0.32743
  1   316     -4.79972    0.31873
  1   317     -4.75683    0.27680
  1   318     -4.71657    0.23320



Forces in eV/Ang:
  0 O    -0.00000    0.00058    0.76775
  1 Mo    0.00000   -0.00917   -3.09172
  2 Mo    0.00000   -0.00003    2.37106
  3 O     2.47701    0.00098   -0.42926
  4 O    -2.47701    0.00098   -0.42926
  5 O    -0.00000    0.00297    2.38828
  6 O     0.00000   -0.00098   -3.05596
  7 Mo    0.00000   -0.19317    0.14599
  8 Mo    0.00000    0.00006   -0.74653
  9 O     2.62960    0.02612   -0.21420
 10 O    -2.62960    0.02612   -0.21420
 11 O    -0.00000    0.00684    2.34427
 12 O    -0.00000    0.01452    0.05278
 13 Mo    0.00000   -0.11714   -0.05272
 14 Mo   -0.00000    0.02410   -0.00858
 15 O     0.00792    0.01072    0.03019
 16 O    -0.00792    0.01072    0.03019
 17 O     0.00000   -0.04031    0.56785
 18 O     0.00000    0.00054   -0.00584
 19 Mo   -0.00000    0.01367    0.04722
 20 Mo   -0.00000    0.10945   -1.49617
 21 O    -0.22975    0.20617    0.28363
 22 O     0.22975    0.20617    0.28363
 23 O     0.00000   -0.02261   -0.00230
 24 O     0.00000   -0.00207    0.76390
 25 Mo   -0.00000    0.00433   -3.09149
 26 Mo    0.00000   -0.00332    2.36391
 27 O     2.47588   -0.00069   -0.42943
 28 O    -2.47588   -0.00069   -0.42943
 29 O    -0.00000    0.00866    2.37552
 30 O     0.00000   -0.00714   -3.02139
 31 Mo   -0.00000    0.20868    0.14534
 32 Mo    0.00000   -0.01558   -0.60344
 33 O     2.62906   -0.02163   -0.21460
 34 O    -2.62906   -0.02163   -0.21460
 35 O    -0.00000    0.06653    2.30613
 36 O     0.00000   -0.03633    0.05270
 37 Mo   -0.00000    0.14776   -0.07432
 38 Mo    0.00000   -0.00435   -0.02230
 39 O    -0.00555   -0.01227    0.02272
 40 O     0.00555   -0.01227    0.02272
 41 O    -0.00000    0.01949   -0.02583
 42 O     0.00000   -0.01925    0.03949
 43 Mo    0.00000   -0.03934   -0.00852
 44 Mo   -0.00000    0.01250   -0.01735
 45 O    -0.14121   -0.19810    0.14061
 46 O     0.14121   -0.19810    0.14061
 47 O     0.00000   -0.02834    0.05274
 48 O    -0.00000    0.00284    0.76377
 49 Mo    0.00000   -0.00163   -3.08350
 50 Mo   -0.00000    0.00305    2.36551
 51 O     2.46523    0.00009   -0.43094
 52 O    -2.46523    0.00009   -0.43094
 53 O     0.00000   -0.00233    2.37550
 54 O    -0.00000    0.00591   -3.02422
 55 Mo   -0.00000    0.00195    0.38694
 56 Mo   -0.00000    0.01267   -0.60824
 57 O     2.61169    0.00277   -0.24193
 58 O    -2.61169    0.00277   -0.24193
 59 O     0.00000   -0.06141    2.31716
 60 O    -0.00000    0.01257    0.03753
 61 Mo    0.00000   -0.03609    0.01156
 62 Mo    0.00000   -0.03340   -0.01987
 63 O    -0.00023   -0.01605    0.00189
 64 O     0.00023   -0.01605    0.00189
 65 O    -0.00000    0.02873   -0.06938
 66 O    -0.00000    0.02335    0.04785
 67 Mo   -0.00000    0.04598   -0.05223
 68 Mo    0.00000   -0.08570    0.09433
 69 O     0.02791    0.01858   -0.01045
 70 O    -0.02791    0.01858   -0.01045
 71 O     0.00000   -0.03519   -0.00064
 72 N    -0.00000    1.43231    0.42019
 73 N     0.00000   -1.49674   -0.27535

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.653530   25.429029    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.742139   25.687589    ( 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  02:03:58  -2.19   +inf  -629.448327    3      1      
iter:   2  02:06:22  -3.01  -3.13  -629.541494    3      1      
iter:   3  02:08:44  -3.48  -2.53  -629.445613    3      1      
iter:   4  02:11:07  -3.68  -3.23  -629.446104    3      1      
iter:   5  02:13:30  -3.61  -3.12  -629.435861    3      1      
iter:   6  02:15:52  -4.58  -3.95  -629.435329    2      1      
iter:   7  02:18:13  -4.77  -4.14  -629.434575    2      1      
iter:   8  02:20:36  -4.93  -4.04  -629.435405    2      1      
iter:   9  02:22:58  -5.33  -4.11  -629.433932    2      1      
iter:  10  02:25:21  -5.78  -3.74  -629.435481    2      1      
iter:  11  02:27:43  -6.21  -4.13  -629.434949    2      1      
iter:  12  02:30:06  -6.47  -4.39  -629.435068    2      1      
iter:  13  02:32:28  -6.62  -4.50  -629.435073    2      1      
iter:  14  02:34:49  -6.71  -4.90  -629.435026    2      1      
iter:  15  02:37:11  -7.02  -5.10  -629.435073    2      1      
iter:  16  02:39:33  -7.36  -4.94  -629.434777    2      1      
iter:  17  02:41:55  -7.44  -4.49  -629.435025    2      1      

Converged after 17 iterations.

Dipole moment: (-59.242629, -43.717683, 0.159174) |e|*Ang

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

Kinetic:       +210.199980
Potential:     -417.722571
External:        +0.000000
XC:            -433.671993
Entropy (-ST):   -1.297097
Local:          +12.408108
--------------------------
Free energy:   -630.083573
Extrapolated:  -629.435025

Fermi level: -4.70701

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62843    0.06957
  0   316     -4.57864    0.04821
  0   317     -4.50260    0.02548
  0   318     -4.45939    0.01723

  1   315     -4.80971    0.32726
  1   316     -4.80010    0.31878
  1   317     -4.75722    0.27687
  1   318     -4.71688    0.23318



Forces in eV/Ang:
  0 O    -0.00000    0.00058    0.76782
  1 Mo    0.00000   -0.00919   -3.09173
  2 Mo    0.00000   -0.00004    2.37123
  3 O     2.47681    0.00099   -0.42928
  4 O    -2.47681    0.00099   -0.42928
  5 O    -0.00000    0.00297    2.38825
  6 O     0.00000   -0.00098   -3.05569
  7 Mo    0.00000   -0.19320    0.14598
  8 Mo   -0.00000    0.00007   -0.74673
  9 O     2.62924    0.02611   -0.21476
 10 O    -2.62924    0.02611   -0.21476
 11 O    -0.00000    0.00686    2.34366
 12 O    -0.00000    0.01446    0.05286
 13 Mo    0.00000   -0.11817   -0.05378
 14 Mo   -0.00000    0.02400   -0.00955
 15 O     0.00787    0.01076    0.02943
 16 O    -0.00787    0.01076    0.02943
 17 O     0.00000   -0.03987    0.56666
 18 O     0.00000    0.00040   -0.00642
 19 Mo   -0.00000    0.01405    0.04844
 20 Mo   -0.00000    0.10646   -1.50957
 21 O    -0.22988    0.20748    0.28506
 22 O     0.22988    0.20748    0.28506
 23 O     0.00000   -0.02195   -0.00262
 24 O     0.00000   -0.00209    0.76395
 25 Mo   -0.00000    0.00436   -3.09152
 26 Mo    0.00000   -0.00333    2.36407
 27 O     2.47569   -0.00069   -0.42944
 28 O    -2.47569   -0.00069   -0.42944
 29 O    -0.00000    0.00864    2.37542
 30 O     0.00000   -0.00716   -3.02111
 31 Mo   -0.00000    0.20870    0.14534
 32 Mo    0.00000   -0.01564   -0.60370
 33 O     2.62873   -0.02163   -0.21516
 34 O    -2.62873   -0.02163   -0.21516
 35 O    -0.00000    0.06657    2.30568
 36 O     0.00000   -0.03662    0.05239
 37 Mo   -0.00000    0.14923   -0.07570
 38 Mo    0.00000   -0.00431   -0.02394
 39 O    -0.00561   -0.01229    0.02197
 40 O     0.00561   -0.01229    0.02197
 41 O    -0.00000    0.01843   -0.02791
 42 O     0.00000   -0.01962    0.03942
 43 Mo    0.00000   -0.03999   -0.00512
 44 Mo   -0.00000    0.01331   -0.00599
 45 O    -0.14429   -0.20080    0.14778
 46 O     0.14429   -0.20080    0.14778
 47 O     0.00000   -0.02922    0.05457
 48 O    -0.00000    0.00285    0.76382
 49 Mo    0.00000   -0.00163   -3.08348
 50 Mo   -0.00000    0.00307    2.36567
 51 O     2.46505    0.00009   -0.43096
 52 O    -2.46505    0.00009   -0.43096
 53 O     0.00000   -0.00230    2.37542
 54 O    -0.00000    0.00594   -3.02394
 55 Mo   -0.00000    0.00194    0.38707
 56 Mo   -0.00000    0.01274   -0.60861
 57 O     2.61130    0.00277   -0.24248
 58 O    -2.61130    0.00277   -0.24248
 59 O     0.00000   -0.06145    2.31669
 60 O    -0.00000    0.01289    0.03745
 61 Mo    0.00000   -0.03612    0.01002
 62 Mo    0.00000   -0.03334   -0.02123
 63 O    -0.00041   -0.01609    0.00102
 64 O     0.00041   -0.01609    0.00102
 65 O    -0.00000    0.02904   -0.07068
 66 O    -0.00000    0.02373    0.04766
 67 Mo   -0.00000    0.04609   -0.05046
 68 Mo    0.00000   -0.08692    0.09790
 69 O     0.02868    0.01886   -0.01185
 70 O    -0.02868    0.01886   -0.01185
 71 O     0.00000   -0.03465    0.00084
 72 N    -0.00000    1.67781    0.49738
 73 N     0.00000   -1.69829   -0.29730

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.686902   25.451081    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.781721   25.684845    ( 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  02:51:56  -2.20   +inf  -629.441389    3      1      
iter:   2  02:54:18  -3.01  -3.11  -629.577353    3      1      
iter:   3  02:56:40  -3.47  -2.54  -629.438887    3      1      
iter:   4  02:59:02  -3.72  -3.08  -629.442967    3      1      
iter:   5  03:01:25  -3.58  -3.12  -629.434625    3      1      
iter:   6  03:03:47  -4.52  -3.69  -629.433360    2      1      
iter:   7  03:06:09  -4.94  -4.02  -629.433807    2      1      
iter:   8  03:08:32  -4.84  -3.87  -629.431879    2      1      
iter:   9  03:10:53  -5.14  -3.51  -629.432505    3      1      
iter:  10  03:13:15  -5.81  -4.20  -629.432624    2      1      
iter:  11  03:15:37  -6.23  -4.34  -629.432644    2      1      
iter:  12  03:17:59  -6.29  -4.20  -629.432585    2      1      
iter:  13  03:20:22  -6.31  -4.33  -629.433296    2      1      
iter:  14  03:22:44  -6.79  -4.32  -629.432880    2      1      
iter:  15  03:25:07  -6.95  -4.93  -629.432897    2      1      
iter:  16  03:27:29  -7.15  -5.08  -629.432873    2      1      
iter:  17  03:29:52  -7.42  -5.04  -629.432836    2      1      

Converged after 17 iterations.

Dipole moment: (-59.242652, -43.716832, 0.158651) |e|*Ang

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

Kinetic:       +210.085629
Potential:     -417.630893
External:        +0.000000
XC:            -433.646317
Entropy (-ST):   -1.297226
Local:          +12.407358
--------------------------
Free energy:   -630.081449
Extrapolated:  -629.432836

Fermi level: -4.70740

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62880    0.06956
  0   316     -4.57921    0.04827
  0   317     -4.50306    0.02549
  0   318     -4.45996    0.01726

  1   315     -4.81027    0.32740
  1   316     -4.80032    0.31863
  1   317     -4.75754    0.27680
  1   318     -4.71740    0.23332



Forces in eV/Ang:
  0 O    -0.00000    0.00058    0.76762
  1 Mo    0.00000   -0.00923   -3.09158
  2 Mo    0.00000   -0.00004    2.37120
  3 O     2.47736    0.00098   -0.42927
  4 O    -2.47736    0.00098   -0.42927
  5 O    -0.00000    0.00297    2.38882
  6 O     0.00000   -0.00099   -3.05510
  7 Mo    0.00000   -0.19322    0.14641
  8 Mo   -0.00000    0.00009   -0.74663
  9 O     2.62947    0.02611   -0.21438
 10 O    -2.62947    0.02611   -0.21438
 11 O    -0.00000    0.00687    2.34368
 12 O    -0.00000    0.01445    0.05309
 13 Mo    0.00000   -0.11938   -0.05293
 14 Mo   -0.00000    0.02395   -0.00886
 15 O     0.00781    0.01073    0.02997
 16 O    -0.00781    0.01073    0.02997
 17 O     0.00000   -0.03938    0.56652
 18 O     0.00000    0.00034   -0.00736
 19 Mo   -0.00000    0.01370    0.05053
 20 Mo   -0.00000    0.10288   -1.52431
 21 O    -0.23089    0.20840    0.28792
 22 O     0.23089    0.20840    0.28792
 23 O     0.00000   -0.02158   -0.00325
 24 O     0.00000   -0.00208    0.76374
 25 Mo   -0.00000    0.00440   -3.09137
 26 Mo    0.00000   -0.00332    2.36400
 27 O     2.47624   -0.00068   -0.42943
 28 O    -2.47624   -0.00068   -0.42943
 29 O    -0.00000    0.00864    2.37591
 30 O     0.00000   -0.00721   -3.02051
 31 Mo   -0.00000    0.20871    0.14577
 32 Mo    0.00000   -0.01568   -0.60356
 33 O     2.62898   -0.02165   -0.21478
 34 O    -2.62898   -0.02165   -0.21478
 35 O    -0.00000    0.06657    2.30588
 36 O     0.00000   -0.03680    0.05242
 37 Mo   -0.00000    0.15068   -0.07485
 38 Mo    0.00000   -0.00422   -0.02342
 39 O    -0.00566   -0.01225    0.02254
 40 O     0.00566   -0.01225    0.02254
 41 O    -0.00000    0.01723   -0.02849
 42 O     0.00000   -0.01981    0.03925
 43 Mo    0.00000   -0.03969   -0.00164
 44 Mo   -0.00000    0.01511   -0.00134
 45 O    -0.14791   -0.20313    0.15552
 46 O     0.14791   -0.20313    0.15552
 47 O     0.00000   -0.02865    0.05548
 48 O    -0.00000    0.00284    0.76361
 49 Mo    0.00000   -0.00163   -3.08334
 50 Mo   -0.00000    0.00305    2.36561
 51 O     2.46559    0.00008   -0.43095
 52 O    -2.46559    0.00008   -0.43095
 53 O     0.00000   -0.00231    2.37593
 54 O    -0.00000    0.00601   -3.02333
 55 Mo   -0.00000    0.00193    0.38756
 56 Mo   -0.00000    0.01279   -0.60860
 57 O     2.61150    0.00278   -0.24206
 58 O    -2.61150    0.00278   -0.24206
 59 O     0.00000   -0.06144    2.31687
 60 O    -0.00000    0.01303    0.03773
 61 Mo    0.00000   -0.03594    0.01048
 62 Mo    0.00000   -0.03338   -0.02056
 63 O    -0.00049   -0.01612    0.00146
 64 O     0.00049   -0.01612    0.00146
 65 O    -0.00000    0.02927   -0.07107
 66 O    -0.00000    0.02385    0.04729
 67 Mo   -0.00000    0.04614   -0.04815
 68 Mo    0.00000   -0.08763    0.09885
 69 O     0.02897    0.01926   -0.01242
 70 O    -0.02897    0.01926   -0.01242
 71 O     0.00000   -0.03543    0.00158
 72 N    -0.00000    1.78486    0.41623
 73 N     0.00000   -1.78822   -0.25771

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.721050   25.471912    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.820613   25.682762    ( 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  03:37:44  -2.21   +inf  -629.446479    3      1      
iter:   2  03:40:08  -3.06  -3.14  -629.494949    3      1      
iter:   3  03:42:31  -3.53  -2.62  -629.451756    3      1      
iter:   4  03:44:55  -3.67  -3.05  -629.446919    3      1      
iter:   5  03:47:19  -3.54  -3.02  -629.435828    3      1      
iter:   6  03:49:43  -4.51  -3.51  -629.433097    2      1      
iter:   7  03:52:06  -5.02  -3.99  -629.433341    2      1      
iter:   8  03:54:28  -4.93  -3.87  -629.431554    3      1      
iter:   9  03:56:52  -5.21  -3.92  -629.432317    2      1      
iter:  10  03:59:16  -5.75  -4.33  -629.432371    2      1      
iter:  11  04:01:39  -6.07  -4.24  -629.432028    3      1      
iter:  12  04:04:02  -6.11  -4.03  -629.432844    2      1      
iter:  13  04:06:25  -6.50  -4.31  -629.432318    2      1      
iter:  14  04:08:48  -6.65  -4.55  -629.432543    2      1      
iter:  15  04:11:12  -6.80  -4.78  -629.432443    2      1      
iter:  16  04:13:36  -7.09  -5.00  -629.432555    2      1      
iter:  17  04:15:58  -7.21  -4.87  -629.432527    2      1      
iter:  18  04:18:17  -7.49  -4.80  -629.432430    2      1      

Converged after 18 iterations.

Dipole moment: (-59.242679, -43.715780, 0.158394) |e|*Ang

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

Kinetic:       +210.060887
Potential:     -417.609494
External:        +0.000000
XC:            -433.639339
Entropy (-ST):   -1.297180
Local:          +12.404107
--------------------------
Free energy:   -630.081019
Extrapolated:  -629.432430

Fermi level: -4.70777

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62926    0.06960
  0   316     -4.57953    0.04825
  0   317     -4.50344    0.02550
  0   318     -4.46048    0.01728

  1   315     -4.81068    0.32744
  1   316     -4.80073    0.31866
  1   317     -4.75796    0.27684
  1   318     -4.71768    0.23322



Forces in eV/Ang:
  0 O    -0.00000    0.00059    0.76755
  1 Mo    0.00000   -0.00926   -3.09216
  2 Mo    0.00000   -0.00004    2.37055
  3 O     2.47711    0.00098   -0.42956
  4 O    -2.47711    0.00098   -0.42956
  5 O    -0.00000    0.00297    2.38866
  6 O     0.00000   -0.00100   -3.05569
  7 Mo    0.00000   -0.19320    0.14663
  8 Mo   -0.00000    0.00010   -0.74663
  9 O     2.62970    0.02610   -0.21443
 10 O    -2.62970    0.02610   -0.21443
 11 O    -0.00000    0.00687    2.34427
 12 O    -0.00000    0.01441    0.05371
 13 Mo    0.00000   -0.12072   -0.05260
 14 Mo   -0.00000    0.02391   -0.00863
 15 O     0.00792    0.01074    0.03046
 16 O    -0.00792    0.01074    0.03046
 17 O     0.00000   -0.03907    0.56737
 18 O     0.00000    0.00028   -0.00741
 19 Mo   -0.00000    0.01314    0.05185
 20 Mo   -0.00000    0.10106   -1.53527
 21 O    -0.23133    0.20914    0.28912
 22 O     0.23133    0.20914    0.28912
 23 O     0.00000   -0.02132   -0.00337
 24 O     0.00000   -0.00209    0.76366
 25 Mo   -0.00000    0.00441   -3.09198
 26 Mo    0.00000   -0.00331    2.36336
 27 O     2.47598   -0.00068   -0.42972
 28 O    -2.47598   -0.00068   -0.42972
 29 O    -0.00000    0.00863    2.37569
 30 O     0.00000   -0.00718   -3.02109
 31 Mo   -0.00000    0.20868    0.14601
 32 Mo    0.00000   -0.01571   -0.60361
 33 O     2.62924   -0.02165   -0.21483
 34 O    -2.62924   -0.02165   -0.21483
 35 O    -0.00000    0.06655    2.30642
 36 O     0.00000   -0.03709    0.05283
 37 Mo   -0.00000    0.15212   -0.07418
 38 Mo    0.00000   -0.00404   -0.02346
 39 O    -0.00558   -0.01225    0.02307
 40 O     0.00558   -0.01225    0.02307
 41 O    -0.00000    0.01583   -0.02839
 42 O     0.00000   -0.01971    0.04027
 43 Mo    0.00000   -0.03943    0.00098
 44 Mo   -0.00000    0.01674    0.00381
 45 O    -0.15084   -0.20518    0.16130
 46 O     0.15084   -0.20518    0.16130
 47 O     0.00000   -0.02780    0.05496
 48 O    -0.00000    0.00285    0.76352
 49 Mo    0.00000   -0.00163   -3.08390
 50 Mo   -0.00000    0.00305    2.36498
 51 O     2.46533    0.00008   -0.43123
 52 O    -2.46533    0.00008   -0.43123
 53 O     0.00000   -0.00230    2.37572
 54 O    -0.00000    0.00599   -3.02391
 55 Mo   -0.00000    0.00192    0.38771
 56 Mo   -0.00000    0.01283   -0.60876
 57 O     2.61167    0.00278   -0.24209
 58 O    -2.61167    0.00278   -0.24209
 59 O     0.00000   -0.06142    2.31736
 60 O    -0.00000    0.01326    0.03843
 61 Mo    0.00000   -0.03570    0.01057
 62 Mo    0.00000   -0.03351   -0.02043
 63 O    -0.00028   -0.01617    0.00205
 64 O     0.00028   -0.01617    0.00205
 65 O    -0.00000    0.02968   -0.07077
 66 O    -0.00000    0.02368    0.04832
 67 Mo   -0.00000    0.04645   -0.04774
 68 Mo    0.00000   -0.08851    0.10064
 69 O     0.02975    0.01964   -0.01394
 70 O    -0.02975    0.01964   -0.01394
 71 O     0.00000   -0.03641    0.00111
 72 N    -0.00000    1.75261    0.43277
 73 N     0.00000   -1.80734   -0.23426

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.755230   25.492691    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.859075   25.677369    ( 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  04:23:27  -2.20   +inf  -629.441737    3      1      
iter:   2  04:25:49  -3.05  -3.30  -629.447997    3      1      
iter:   3  04:28:11  -3.51  -2.89  -629.461722    3      1      
iter:   4  04:30:32  -3.50  -2.95  -629.448043    3      1      
iter:   5  04:32:54  -3.52  -3.02  -629.437935    3      1      
iter:   6  04:35:15  -4.49  -3.40  -629.433771    2      1      
iter:   7  04:37:37  -4.97  -3.95  -629.434128    2      1      
iter:   8  04:39:59  -4.89  -3.81  -629.432123    3      1      
iter:   9  04:42:20  -5.09  -3.91  -629.432754    3      1      
iter:  10  04:44:42  -5.61  -4.23  -629.432833    2      1      
iter:  11  04:47:04  -5.95  -4.23  -629.432571    3      1      
iter:  12  04:49:25  -6.09  -3.97  -629.433314    2      1      
iter:  13  04:51:48  -6.61  -4.42  -629.432843    2      1      
iter:  14  04:54:10  -6.65  -4.43  -629.433170    2      1      
iter:  15  04:56:33  -6.71  -4.69  -629.433069    2      1      
iter:  16  04:58:55  -6.95  -4.96  -629.433092    2      1      
iter:  17  05:01:18  -7.12  -4.85  -629.433196    2      1      
iter:  18  05:03:38  -7.31  -4.56  -629.433022    2      1      
iter:  19  05:05:56  -7.87  -5.07  -629.433087    2      1      

Converged after 19 iterations.

Dipole moment: (-59.242674, -43.714724, 0.158987) |e|*Ang

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

Kinetic:       +210.137918
Potential:     -417.676447
External:        +0.000000
XC:            -433.648957
Entropy (-ST):   -1.297055
Local:          +12.402926
--------------------------
Free energy:   -630.081614
Extrapolated:  -629.433087

Fermi level: -4.70748

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62911    0.06967
  0   316     -4.57894    0.04814
  0   317     -4.50308    0.02548
  0   318     -4.46017    0.01728

  1   315     -4.81024    0.32732
  1   316     -4.80061    0.31882
  1   317     -4.75776    0.27694
  1   318     -4.71715    0.23297



Forces in eV/Ang:
  0 O    -0.00000    0.00059    0.76790
  1 Mo    0.00000   -0.00930   -3.09255
  2 Mo    0.00000   -0.00004    2.37008
  3 O     2.47647    0.00098   -0.42968
  4 O    -2.47647    0.00098   -0.42968
  5 O    -0.00000    0.00297    2.38839
  6 O     0.00000   -0.00099   -3.05636
  7 Mo    0.00000   -0.19316    0.14595
  8 Mo   -0.00000    0.00012   -0.74737
  9 O     2.62962    0.02611   -0.21474
 10 O    -2.62962    0.02611   -0.21474
 11 O    -0.00000    0.00689    2.34415
 12 O    -0.00000    0.01435    0.05344
 13 Mo    0.00000   -0.12196   -0.05284
 14 Mo   -0.00000    0.02384   -0.00894
 15 O     0.00796    0.01076    0.03030
 16 O    -0.00796    0.01076    0.03030
 17 O     0.00000   -0.03866    0.56747
 18 O     0.00000    0.00029   -0.00765
 19 Mo   -0.00000    0.01319    0.05182
 20 Mo   -0.00000    0.09810   -1.54893
 21 O    -0.23141    0.20999    0.28927
 22 O     0.23141    0.20999    0.28927
 23 O     0.00000   -0.02112   -0.00438
 24 O     0.00000   -0.00209    0.76401
 25 Mo   -0.00000    0.00445   -3.09238
 26 Mo    0.00000   -0.00333    2.36287
 27 O     2.47535   -0.00068   -0.42984
 28 O    -2.47535   -0.00068   -0.42984
 29 O    -0.00000    0.00862    2.37534
 30 O     0.00000   -0.00715   -3.02180
 31 Mo   -0.00000    0.20865    0.14533
 32 Mo    0.00000   -0.01575   -0.60431
 33 O     2.62918   -0.02167   -0.21515
 34 O    -2.62918   -0.02167   -0.21515
 35 O    -0.00000    0.06658    2.30634
 36 O     0.00000   -0.03734    0.05250
 37 Mo   -0.00000    0.15348   -0.07427
 38 Mo    0.00000   -0.00390   -0.02438
 39 O    -0.00553   -0.01228    0.02295
 40 O     0.00553   -0.01228    0.02295
 41 O    -0.00000    0.01456   -0.02887
 42 O     0.00000   -0.01987    0.04045
 43 Mo    0.00000   -0.03976    0.00202
 44 Mo   -0.00000    0.01916    0.00775
 45 O    -0.15324   -0.20736    0.16567
 46 O     0.15324   -0.20736    0.16567
 47 O     0.00000   -0.02832    0.05482
 48 O    -0.00000    0.00284    0.76386
 49 Mo    0.00000   -0.00162   -3.08429
 50 Mo   -0.00000    0.00307    2.36450
 51 O     2.46471    0.00008   -0.43136
 52 O    -2.46471    0.00008   -0.43136
 53 O     0.00000   -0.00229    2.37536
 54 O    -0.00000    0.00598   -3.02462
 55 Mo   -0.00000    0.00190    0.38709
 56 Mo   -0.00000    0.01288   -0.60955
 57 O     2.61157    0.00278   -0.24237
 58 O    -2.61157    0.00278   -0.24237
 59 O     0.00000   -0.06144    2.31727
 60 O    -0.00000    0.01349    0.03835
 61 Mo    0.00000   -0.03548    0.01011
 62 Mo    0.00000   -0.03361   -0.02111
 63 O    -0.00022   -0.01620    0.00198
 64 O     0.00022   -0.01620    0.00198
 65 O    -0.00000    0.03006   -0.07100
 66 O    -0.00000    0.02376    0.04823
 67 Mo   -0.00000    0.04658   -0.04816
 68 Mo    0.00000   -0.08954    0.10121
 69 O     0.03067    0.02026   -0.01678
 70 O    -0.03067    0.02026   -0.01678
 71 O     0.00000   -0.03598    0.00108
 72 N    -0.00000    1.76496    0.33389
 73 N     0.00000   -1.71127   -0.18864

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.789701   25.512982    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.897432   25.674018    ( 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  05:11:07  -2.21   +inf  -629.440333    3      1      
iter:   2  05:13:29  -2.97  -3.03  -629.719431    3      1      
iter:   3  05:15:51  -3.41  -2.39  -629.435547    3      1      
iter:   4  05:18:13  -3.33  -3.29  -629.437080    3      1      
iter:   5  05:20:35  -3.74  -3.26  -629.432370    3      1      
iter:   6  05:22:56  -4.39  -3.60  -629.431751    3      1      
iter:   7  05:25:18  -4.96  -3.98  -629.432225    2      1      
iter:   8  05:27:39  -4.77  -3.87  -629.431308    2      1      
iter:   9  05:30:00  -5.03  -3.26  -629.432325    3      1      
iter:  10  05:32:21  -5.34  -3.84  -629.431293    3      1      
iter:  11  05:34:43  -5.95  -4.37  -629.431039    2      1      
iter:  12  05:37:05  -6.12  -4.32  -629.431137    2      1      
iter:  13  05:39:26  -6.38  -4.34  -629.431332    2      1      
iter:  14  05:41:48  -6.57  -4.48  -629.431024    2      1      
iter:  15  05:44:10  -6.60  -4.40  -629.431315    2      1      
iter:  16  05:46:32  -6.98  -4.93  -629.431298    2      1      
iter:  17  05:48:51  -7.14  -5.02  -629.431223    2      1      
iter:  18  05:51:10  -7.18  -4.98  -629.431335    2      1      
iter:  19  05:53:28  -7.72  -5.03  -629.431270    2      1      

Converged after 19 iterations.

Dipole moment: (-59.242678, -43.713795, 0.158717) |e|*Ang

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

Kinetic:       +210.118884
Potential:     -417.670139
External:        +0.000000
XC:            -433.637155
Entropy (-ST):   -1.297167
Local:          +12.405724
--------------------------
Free energy:   -630.079854
Extrapolated:  -629.431270

Fermi level: -4.70751

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62896    0.06958
  0   316     -4.57918    0.04822
  0   317     -4.50310    0.02548
  0   318     -4.45997    0.01724

  1   315     -4.81026    0.32730
  1   316     -4.80053    0.31871
  1   317     -4.75775    0.27689
  1   318     -4.71737    0.23316



Forces in eV/Ang:
  0 O    -0.00000    0.00059    0.76772
  1 Mo    0.00000   -0.00933   -3.09200
  2 Mo    0.00000   -0.00005    2.37078
  3 O     2.47698    0.00098   -0.42948
  4 O    -2.47698    0.00098   -0.42948
  5 O    -0.00000    0.00297    2.38879
  6 O     0.00000   -0.00100   -3.05560
  7 Mo    0.00000   -0.19321    0.14613
  8 Mo   -0.00000    0.00013   -0.74696
  9 O     2.62937    0.02610   -0.21446
 10 O    -2.62937    0.02610   -0.21446
 11 O    -0.00000    0.00690    2.34337
 12 O    -0.00000    0.01431    0.05312
 13 Mo    0.00000   -0.12288   -0.05264
 14 Mo   -0.00000    0.02378   -0.00842
 15 O     0.00782    0.01072    0.03015
 16 O    -0.00782    0.01072    0.03015
 17 O     0.00000   -0.03832    0.56666
 18 O     0.00000    0.00025   -0.00842
 19 Mo   -0.00000    0.01258    0.05138
 20 Mo   -0.00000    0.09542   -1.55967
 21 O    -0.23139    0.21067    0.29034
 22 O     0.23139    0.21067    0.29034
 23 O     0.00000   -0.02101   -0.00521
 24 O     0.00000   -0.00209    0.76382
 25 Mo   -0.00000    0.00446   -3.09184
 26 Mo    0.00000   -0.00331    2.36354
 27 O     2.47586   -0.00068   -0.42964
 28 O    -2.47586   -0.00068   -0.42964
 29 O    -0.00000    0.00861    2.37569
 30 O     0.00000   -0.00721   -3.02102
 31 Mo   -0.00000    0.20872    0.14551
 32 Mo    0.00000   -0.01582   -0.60395
 33 O     2.62894   -0.02167   -0.21487
 34 O    -2.62894   -0.02167   -0.21487
 35 O    -0.00000    0.06662    2.30562
 36 O     0.00000   -0.03747    0.05198
 37 Mo   -0.00000    0.15444   -0.07386
 38 Mo    0.00000   -0.00405   -0.02430
 39 O    -0.00565   -0.01224    0.02282
 40 O     0.00565   -0.01224    0.02282
 41 O    -0.00000    0.01316   -0.02991
 42 O     0.00000   -0.02066    0.04018
 43 Mo    0.00000   -0.03935    0.00257
 44 Mo   -0.00000    0.02189    0.01188
 45 O    -0.15499   -0.20922    0.17060
 46 O     0.15499   -0.20922    0.17060
 47 O     0.00000   -0.02864    0.05547
 48 O    -0.00000    0.00284    0.76367
 49 Mo    0.00000   -0.00161   -3.08373
 50 Mo   -0.00000    0.00305    2.36517
 51 O     2.46521    0.00007   -0.43115
 52 O    -2.46521    0.00007   -0.43115
 53 O     0.00000   -0.00228    2.37573
 54 O    -0.00000    0.00605   -3.02384
 55 Mo   -0.00000    0.00188    0.38736
 56 Mo   -0.00000    0.01295   -0.60932
 57 O     2.61130    0.00279   -0.24206
 58 O    -2.61130    0.00279   -0.24206
 59 O     0.00000   -0.06147    2.31653
 60 O    -0.00000    0.01360    0.03805
 61 Mo    0.00000   -0.03525    0.00984
 62 Mo    0.00000   -0.03337   -0.02086
 63 O    -0.00039   -0.01622    0.00160
 64 O     0.00039   -0.01622    0.00160
 65 O    -0.00000    0.03053   -0.07176
 66 O    -0.00000    0.02449    0.04770
 67 Mo   -0.00000    0.04665   -0.04745
 68 Mo    0.00000   -0.09059    0.10206
 69 O     0.03115    0.02084   -0.01840
 70 O    -0.03115    0.02084   -0.01840
 71 O     0.00000   -0.03568    0.00192
 72 N    -0.00000    1.81048    0.31720
 73 N     0.00000   -1.82237   -0.05906

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.824468   25.532762    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.935214   25.669679    ( 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  05:58:41  -2.22   +inf  -629.439395    3      1      
iter:   2  06:01:03  -3.02  -3.14  -629.531971    3      1      
iter:   3  06:03:26  -3.47  -2.62  -629.440714    3      1      
iter:   4  06:05:47  -3.76  -2.96  -629.439981    3      1      
iter:   5  06:08:09  -3.50  -3.15  -629.433321    3      1      
iter:   6  06:10:32  -4.40  -3.54  -629.431141    2      1      
iter:   7  06:12:54  -4.89  -3.90  -629.431465    2      1      
iter:   8  06:15:15  -4.77  -3.82  -629.429332    3      1      
iter:   9  06:17:37  -4.95  -3.67  -629.430096    3      1      
iter:  10  06:19:58  -5.64  -4.20  -629.429910    2      1      
iter:  11  06:22:20  -5.91  -4.07  -629.429974    3      1      
iter:  12  06:24:41  -5.86  -4.15  -629.430713    2      1      
iter:  13  06:27:03  -6.41  -4.33  -629.430222    2      1      
iter:  14  06:29:25  -6.72  -4.58  -629.430456    2      1      
iter:  15  06:31:46  -6.80  -4.66  -629.430276    2      1      
iter:  16  06:34:09  -6.97  -4.91  -629.430418    2      1      
iter:  17  06:36:31  -7.31  -4.72  -629.430409    2      1      
iter:  18  06:38:49  -7.57  -4.83  -629.430353    2      1      

Converged after 18 iterations.

Dipole moment: (-59.242682, -43.712798, 0.158714) |e|*Ang

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

Kinetic:       +210.160684
Potential:     -417.709037
External:        +0.000000
XC:            -433.640465
Entropy (-ST):   -1.297103
Local:          +12.407016
--------------------------
Free energy:   -630.078905
Extrapolated:  -629.430353

Fermi level: -4.70758

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62910    0.06962
  0   316     -4.57913    0.04818
  0   317     -4.50318    0.02548
  0   318     -4.46009    0.01725

  1   315     -4.81030    0.32728
  1   316     -4.80066    0.31877
  1   317     -4.75788    0.27697
  1   318     -4.71733    0.23305



Forces in eV/Ang:
  0 O    -0.00000    0.00060    0.76786
  1 Mo    0.00000   -0.00935   -3.09196
  2 Mo    0.00000   -0.00005    2.37075
  3 O     2.47673    0.00098   -0.42938
  4 O    -2.47673    0.00098   -0.42938
  5 O    -0.00000    0.00298    2.38892
  6 O     0.00000   -0.00101   -3.05567
  7 Mo    0.00000   -0.19319    0.14597
  8 Mo   -0.00000    0.00013   -0.74714
  9 O     2.62953    0.02609   -0.21452
 10 O    -2.62953    0.02609   -0.21452
 11 O    -0.00000    0.00690    2.34395
 12 O    -0.00000    0.01428    0.05353
 13 Mo    0.00000   -0.12395   -0.05284
 14 Mo   -0.00000    0.02375   -0.00892
 15 O     0.00785    0.01083    0.02998
 16 O    -0.00785    0.01083    0.02998
 17 O     0.00000   -0.03793    0.56678
 18 O     0.00000    0.00018   -0.00902
 19 Mo   -0.00000    0.01198    0.05212
 20 Mo   -0.00000    0.09319   -1.57047
 21 O    -0.23188    0.21143    0.29109
 22 O     0.23188    0.21143    0.29109
 23 O     0.00000   -0.02101   -0.00543
 24 O     0.00000   -0.00210    0.76395
 25 Mo   -0.00000    0.00447   -3.09183
 26 Mo    0.00000   -0.00331    2.36353
 27 O     2.47561   -0.00067   -0.42954
 28 O    -2.47561   -0.00067   -0.42954
 29 O    -0.00000    0.00858    2.37578
 30 O     0.00000   -0.00716   -3.02110
 31 Mo   -0.00000    0.20868    0.14538
 32 Mo    0.00000   -0.01584   -0.60413
 33 O     2.62913   -0.02168   -0.21493
 34 O    -2.62913   -0.02168   -0.21493
 35 O    -0.00000    0.06660    2.30610
 36 O     0.00000   -0.03772    0.05228
 37 Mo   -0.00000    0.15548   -0.07370
 38 Mo    0.00000   -0.00391   -0.02487
 39 O    -0.00565   -0.01232    0.02268
 40 O     0.00565   -0.01232    0.02268
 41 O    -0.00000    0.01187   -0.03029
 42 O     0.00000   -0.02040    0.04051
 43 Mo    0.00000   -0.03912    0.00421
 44 Mo   -0.00000    0.02432    0.01562
 45 O    -0.15763   -0.21100    0.17530
 46 O     0.15763   -0.21100    0.17530
 47 O     0.00000   -0.02806    0.05470
 48 O    -0.00000    0.00285    0.76379
 49 Mo    0.00000   -0.00160   -3.08367
 50 Mo   -0.00000    0.00306    2.36517
 51 O     2.46496    0.00007   -0.43105
 52 O    -2.46496    0.00007   -0.43105
 53 O     0.00000   -0.00226    2.37583
 54 O    -0.00000    0.00602   -3.02391
 55 Mo   -0.00000    0.00188    0.38713
 56 Mo   -0.00000    0.01298   -0.60962
 57 O     2.61141    0.00280   -0.24211
 58 O    -2.61141    0.00280   -0.24211
 59 O     0.00000   -0.06145    2.31697
 60 O    -0.00000    0.01380    0.03861
 61 Mo    0.00000   -0.03499    0.00948
 62 Mo    0.00000   -0.03350   -0.02124
 63 O    -0.00019   -0.01626    0.00164
 64 O     0.00019   -0.01626    0.00164
 65 O    -0.00000    0.03089   -0.07188
 66 O    -0.00000    0.02417    0.04807
 67 Mo   -0.00000    0.04694   -0.04786
 68 Mo    0.00000   -0.09163    0.10289
 69 O     0.03234    0.02141   -0.02110
 70 O    -0.03234    0.02141   -0.02110
 71 O     0.00000   -0.03622    0.00129
 72 N    -0.00000    1.75569    0.30168
 73 N     0.00000   -1.78464   -0.12891

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.859241   25.552531    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.973032   25.661862    ( 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  06:44:00  -2.18   +inf  -629.439673    3      1      
iter:   2  06:46:23  -2.94  -3.04  -629.673531    3      1      
iter:   3  06:48:45  -3.37  -2.42  -629.434370    3      1      
iter:   4  06:51:06  -3.57  -3.21  -629.442003    3      1      
iter:   5  06:53:28  -3.50  -3.07  -629.432234    3      1      
iter:   6  06:55:49  -4.36  -3.61  -629.430804    3      1      
iter:   7  06:58:11  -4.85  -3.94  -629.431283    2      1      
iter:   8  07:00:33  -4.75  -3.83  -629.429141    2      1      
iter:   9  07:02:55  -5.20  -3.61  -629.430329    2      1      
iter:  10  07:05:17  -5.22  -3.98  -629.429918    3      1      
iter:  11  07:07:38  -5.83  -4.21  -629.429834    2      1      
iter:  12  07:10:00  -6.03  -4.20  -629.430149    2      1      
iter:  13  07:12:22  -6.16  -4.52  -629.430437    2      1      
iter:  14  07:14:44  -6.70  -4.39  -629.429985    2      1      
iter:  15  07:17:05  -6.81  -4.40  -629.430304    2      1      
iter:  16  07:19:27  -6.95  -4.82  -629.430277    2      1      
iter:  17  07:21:49  -7.09  -4.87  -629.430183    2      1      
iter:  18  07:24:12  -7.20  -5.07  -629.430206    2      1      
iter:  19  07:26:32  -7.64  -5.25  -629.430173    2      1      

Converged after 19 iterations.

Dipole moment: (-59.242671, -43.711624, 0.158504) |e|*Ang

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

Kinetic:       +210.169857
Potential:     -417.715969
External:        +0.000000
XC:            -433.639152
Entropy (-ST):   -1.297270
Local:          +12.403727
--------------------------
Free energy:   -630.078808
Extrapolated:  -629.430173

Fermi level: -4.70761

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62904    0.06957
  0   316     -4.57941    0.04827
  0   317     -4.50322    0.02548
  0   318     -4.46025    0.01727

  1   315     -4.81051    0.32743
  1   316     -4.80050    0.31860
  1   317     -4.75779    0.27683
  1   318     -4.71752    0.23322



Forces in eV/Ang:
  0 O    -0.00000    0.00059    0.76762
  1 Mo    0.00000   -0.00939   -3.09205
  2 Mo    0.00000   -0.00005    2.37112
  3 O     2.47714    0.00099   -0.42941
  4 O    -2.47714    0.00099   -0.42941
  5 O    -0.00000    0.00298    2.38899
  6 O     0.00000   -0.00101   -3.05573
  7 Mo    0.00000   -0.19316    0.14616
  8 Mo   -0.00000    0.00015   -0.74692
  9 O     2.62963    0.02609   -0.21448
 10 O    -2.62963    0.02609   -0.21448
 11 O    -0.00000    0.00691    2.34355
 12 O    -0.00000    0.01424    0.05349
 13 Mo    0.00000   -0.12490   -0.05203
 14 Mo   -0.00000    0.02370   -0.00800
 15 O     0.00771    0.01071    0.03020
 16 O    -0.00771    0.01071    0.03020
 17 O     0.00000   -0.03744    0.56648
 18 O     0.00000    0.00022   -0.00885
 19 Mo   -0.00000    0.01256    0.05221
 20 Mo   -0.00000    0.09072   -1.57901
 21 O    -0.23197    0.21171    0.29221
 22 O     0.23197    0.21171    0.29221
 23 O     0.00000   -0.02088   -0.00694
 24 O     0.00000   -0.00210    0.76371
 25 Mo   -0.00000    0.00450   -3.09193
 26 Mo    0.00000   -0.00331    2.36387
 27 O     2.47603   -0.00067   -0.42956
 28 O    -2.47603   -0.00067   -0.42956
 29 O    -0.00000    0.00859    2.37579
 30 O     0.00000   -0.00722   -3.02113
 31 Mo   -0.00000    0.20866    0.14557
 32 Mo    0.00000   -0.01592   -0.60398
 33 O     2.62925   -0.02168   -0.21490
 34 O    -2.62925   -0.02168   -0.21490
 35 O    -0.00000    0.06659    2.30591
 36 O     0.00000   -0.03782    0.05196
 37 Mo   -0.00000    0.15647   -0.07274
 38 Mo    0.00000   -0.00388   -0.02420
 39 O    -0.00576   -0.01222    0.02294
 40 O     0.00576   -0.01222    0.02294
 41 O    -0.00000    0.01071   -0.03031
 42 O     0.00000   -0.02093    0.04039
 43 Mo    0.00000   -0.03974    0.00526
 44 Mo   -0.00000    0.02688    0.01923
 45 O    -0.15943   -0.21225    0.18007
 46 O     0.15943   -0.21225    0.18007
 47 O     0.00000   -0.02810    0.05468
 48 O    -0.00000    0.00284    0.76354
 49 Mo    0.00000   -0.00159   -3.08377
 50 Mo   -0.00000    0.00305    2.36550
 51 O     2.46539    0.00007   -0.43107
 52 O    -2.46539    0.00007   -0.43107
 53 O     0.00000   -0.00227    2.37584
 54 O    -0.00000    0.00608   -3.02394
 55 Mo   -0.00000    0.00186    0.38738
 56 Mo   -0.00000    0.01306   -0.60956
 57 O     2.61151    0.00280   -0.24204
 58 O    -2.61151    0.00280   -0.24204
 59 O     0.00000   -0.06144    2.31681
 60 O    -0.00000    0.01387    0.03850
 61 Mo    0.00000   -0.03481    0.00993
 62 Mo    0.00000   -0.03345   -0.02049
 63 O    -0.00056   -0.01627    0.00160
 64 O     0.00056   -0.01627    0.00160
 65 O    -0.00000    0.03122   -0.07139
 66 O    -0.00000    0.02462    0.04772
 67 Mo   -0.00000    0.04695   -0.04732
 68 Mo    0.00000   -0.09282    0.10289
 69 O     0.03262    0.02215   -0.02299
 70 O    -0.03262    0.02215   -0.02299
 71 O     0.00000   -0.03626    0.00146
 72 N    -0.00000    1.81116    0.24475
 73 N     0.00000   -1.76160   -0.07422

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.894057   25.572225    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.010905   25.655302    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:31:42  -2.19   +inf  -629.443941    3      1      
iter:   2  07:34:03  -2.99  -3.11  -629.556077    3      1      
iter:   3  07:36:25  -3.45  -2.50  -629.438479    3      1      
iter:   4  07:38:47  -3.35  -3.28  -629.433740    3      1      
iter:   5  07:41:08  -3.70  -3.22  -629.432061    3      1      
iter:   6  07:43:30  -4.39  -3.43  -629.428737    3      1      
iter:   7  07:45:51  -4.89  -4.05  -629.428802    2      1      
iter:   8  07:48:13  -4.84  -3.97  -629.427513    3      1      
iter:   9  07:50:35  -5.07  -4.02  -629.428203    2      1      
iter:  10  07:52:57  -5.70  -4.40  -629.427797    2      1      
iter:  11  07:55:18  -6.04  -4.21  -629.428112    2      1      
iter:  12  07:57:40  -6.11  -4.42  -629.428599    2      1      
iter:  13  08:00:02  -6.63  -4.28  -629.428128    2      1      
iter:  14  08:02:24  -6.78  -4.61  -629.428229    2      1      
iter:  15  08:04:46  -6.75  -5.03  -629.428278    2      1      
iter:  16  08:07:08  -7.11  -4.96  -629.428156    2      1      
iter:  17  08:09:30  -7.44  -4.76  -629.428327    2      1      

Converged after 17 iterations.

Dipole moment: (-59.242667, -43.710611, 0.158790) |e|*Ang

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

Kinetic:       +210.039562
Potential:     -417.612742
External:        +0.000000
XC:            -433.610501
Entropy (-ST):   -1.297027
Local:          +12.403867
--------------------------
Free energy:   -630.076841
Extrapolated:  -629.428327

Fermi level: -4.70781

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62953    0.06972
  0   316     -4.57912    0.04808
  0   317     -4.50331    0.02546
  0   318     -4.46059    0.01730

  1   315     -4.81056    0.32731
  1   316     -4.80100    0.31888
  1   317     -4.75810    0.27695
  1   318     -4.71739    0.23286



Forces in eV/Ang:
  0 O    -0.00000    0.00060    0.76797
  1 Mo    0.00000   -0.00942   -3.09317
  2 Mo    0.00000   -0.00005    2.36999
  3 O     2.47588    0.00099   -0.42974
  4 O    -2.47588    0.00099   -0.42974
  5 O    -0.00000    0.00298    2.38830
  6 O     0.00000   -0.00101   -3.05718
  7 Mo    0.00000   -0.19331    0.14466
  8 Mo   -0.00000    0.00017   -0.74799
  9 O     2.62976    0.02606   -0.21504
 10 O    -2.62976    0.02606   -0.21504
 11 O    -0.00000    0.00692    2.34410
 12 O    -0.00000    0.01421    0.05384
 13 Mo    0.00000   -0.12561   -0.05182
 14 Mo   -0.00000    0.02365   -0.00769
 15 O     0.00785    0.01072    0.03013
 16 O    -0.00785    0.01072    0.03013
 17 O     0.00000   -0.03697    0.56648
 18 O     0.00000    0.00023   -0.00852
 19 Mo   -0.00000    0.01121    0.05186
 20 Mo   -0.00000    0.08762   -1.58782
 21 O    -0.23188    0.21266    0.29296
 22 O     0.23188    0.21266    0.29296
 23 O     0.00000   -0.02105   -0.00814
 24 O     0.00000   -0.00210    0.76406
 25 Mo   -0.00000    0.00451   -3.09305
 26 Mo    0.00000   -0.00331    2.36277
 27 O     2.47477   -0.00068   -0.42989
 28 O    -2.47477   -0.00068   -0.42989
 29 O    -0.00000    0.00857    2.37510
 30 O     0.00000   -0.00718   -3.02263
 31 Mo   -0.00000    0.20881    0.14407
 32 Mo    0.00000   -0.01596   -0.60501
 33 O     2.62939   -0.02167   -0.21546
 34 O    -2.62939   -0.02167   -0.21546
 35 O    -0.00000    0.06662    2.30653
 36 O     0.00000   -0.03795    0.05221
 37 Mo   -0.00000    0.15714   -0.07240
 38 Mo    0.00000   -0.00393   -0.02486
 39 O    -0.00561   -0.01223    0.02290
 40 O     0.00561   -0.01223    0.02290
 41 O    -0.00000    0.00958   -0.03043
 42 O     0.00000   -0.02154    0.04115
 43 Mo    0.00000   -0.03869    0.00541
 44 Mo   -0.00000    0.03053    0.02407
 45 O    -0.16049   -0.21425    0.18352
 46 O     0.16049   -0.21425    0.18352
 47 O     0.00000   -0.02811    0.05492
 48 O    -0.00000    0.00285    0.76388
 49 Mo    0.00000   -0.00159   -3.08486
 50 Mo   -0.00000    0.00306    2.36440
 51 O     2.46413    0.00007   -0.43140
 52 O    -2.46413    0.00007   -0.43140
 53 O     0.00000   -0.00225    2.37515
 54 O    -0.00000    0.00605   -3.02543
 55 Mo   -0.00000    0.00185    0.38604
 56 Mo   -0.00000    0.01310   -0.61070
 57 O     2.61159    0.00280   -0.24258
 58 O    -2.61159    0.00280   -0.24258
 59 O     0.00000   -0.06145    2.31739
 60 O    -0.00000    0.01399    0.03895
 61 Mo    0.00000   -0.03457    0.00977
 62 Mo    0.00000   -0.03339   -0.02096
 63 O    -0.00023   -0.01630    0.00161
 64 O     0.00023   -0.01630    0.00161
 65 O    -0.00000    0.03156   -0.07149
 66 O    -0.00000    0.02519    0.04825
 67 Mo   -0.00000    0.04704   -0.04648
 68 Mo    0.00000   -0.09452    0.10473
 69 O     0.03378    0.02311   -0.02602
 70 O    -0.03378    0.02311   -0.02602
 71 O     0.00000   -0.03601    0.00217
 72 N    -0.00000    1.89373    0.19239
 73 N     0.00000   -1.88917    0.08120

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.929238   25.591259    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.048029   25.649693    ( 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  08:17:43  -2.22   +inf  -629.446081    3      1      
iter:   2  08:20:06  -2.88  -2.87  -630.049506    3      1      
iter:   3  08:22:28  -3.26  -2.23  -629.434346    3      1      
iter:   4  08:24:49  -3.61  -3.23  -629.437632    3      1      
iter:   5  08:27:11  -3.61  -3.11  -629.427490    3      1      
iter:   6  08:29:33  -4.15  -3.76  -629.427743    2      1      
iter:   7  08:31:54  -4.75  -3.95  -629.428511    2      1      
iter:   8  08:34:15  -4.77  -3.89  -629.427614    2      1      
iter:   9  08:36:36  -4.90  -3.26  -629.429523    3      1      
iter:  10  08:38:58  -5.01  -3.66  -629.427642    3      1      
iter:  11  08:41:19  -5.24  -4.01  -629.427575    3      1      
iter:  12  08:43:41  -5.88  -4.44  -629.427347    2      1      
iter:  13  08:46:02  -6.10  -4.18  -629.427689    2      1      
iter:  14  08:48:24  -6.32  -4.41  -629.427396    2      1      
iter:  15  08:50:45  -6.46  -4.33  -629.427608    2      1      
iter:  16  08:53:07  -6.64  -4.74  -629.427841    2      1      
iter:  17  08:55:29  -7.12  -4.54  -629.427498    2      1      
iter:  18  08:57:48  -7.08  -4.49  -629.427660    2      1      
iter:  19  09:00:06  -7.39  -5.24  -629.427653    2      1      
iter:  20  09:02:25  -7.69  -5.25  -629.427661    2      1      

Converged after 20 iterations.

Dipole moment: (-59.242667, -43.709331, 0.158351) |e|*Ang

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

Kinetic:       +209.998301
Potential:     -417.583796
External:        +0.000000
XC:            -433.596856
Entropy (-ST):   -1.297236
Local:          +12.403308
--------------------------
Free energy:   -630.076278
Extrapolated:  -629.427661

Fermi level: -4.70787

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62939    0.06962
  0   316     -4.57951    0.04821
  0   317     -4.50343    0.02547
  0   318     -4.46056    0.01728

  1   315     -4.81072    0.32739
  1   316     -4.80084    0.31867
  1   317     -4.75808    0.27687
  1   318     -4.71764    0.23307



Forces in eV/Ang:
  0 O    -0.00000    0.00060    0.76783
  1 Mo    0.00000   -0.00945   -3.09216
  2 Mo    0.00000   -0.00006    2.37076
  3 O     2.47671    0.00099   -0.42941
  4 O    -2.47671    0.00099   -0.42941
  5 O    -0.00000    0.00299    2.38880
  6 O     0.00000   -0.00101   -3.05632
  7 Mo    0.00000   -0.19316    0.14558
  8 Mo   -0.00000    0.00018   -0.74736
  9 O     2.62969    0.02608   -0.21458
 10 O    -2.62969    0.02608   -0.21458
 11 O    -0.00000    0.00693    2.34338
 12 O    -0.00000    0.01418    0.05335
 13 Mo    0.00000   -0.12679   -0.05157
 14 Mo   -0.00000    0.02363   -0.00764
 15 O     0.00770    0.01068    0.03019
 16 O    -0.00770    0.01068    0.03019
 17 O     0.00000   -0.03648    0.56604
 18 O     0.00000    0.00020   -0.00928
 19 Mo   -0.00000    0.01203    0.05141
 20 Mo   -0.00000    0.08651   -1.59599
 21 O    -0.23215    0.21285    0.29284
 22 O     0.23215    0.21285    0.29284
 23 O     0.00000   -0.02102   -0.00907
 24 O     0.00000   -0.00211    0.76391
 25 Mo   -0.00000    0.00453   -3.09207
 26 Mo    0.00000   -0.00332    2.36350
 27 O     2.47560   -0.00068   -0.42955
 28 O    -2.47560   -0.00068   -0.42955
 29 O    -0.00000    0.00856    2.37553
 30 O     0.00000   -0.00720   -3.02177
 31 Mo   -0.00000    0.20867    0.14500
 32 Mo    0.00000   -0.01601   -0.60443
 33 O     2.62934   -0.02170   -0.21501
 34 O    -2.62934   -0.02170   -0.21501
 35 O    -0.00000    0.06662    2.30585
 36 O     0.00000   -0.03815    0.05161
 37 Mo   -0.00000    0.15818   -0.07171
 38 Mo    0.00000   -0.00376   -0.02427
 39 O    -0.00575   -0.01220    0.02299
 40 O     0.00575   -0.01220    0.02299
 41 O    -0.00000    0.00829   -0.03074
 42 O     0.00000   -0.02124    0.04053
 43 Mo    0.00000   -0.03965    0.00590
 44 Mo   -0.00000    0.03215    0.02586
 45 O    -0.16269   -0.21506    0.18722
 46 O     0.16269   -0.21506    0.18722
 47 O     0.00000   -0.02803    0.05352
 48 O    -0.00000    0.00285    0.76373
 49 Mo    0.00000   -0.00157   -3.08386
 50 Mo   -0.00000    0.00307    2.36513
 51 O     2.46497    0.00007   -0.43107
 52 O    -2.46497    0.00007   -0.43107
 53 O     0.00000   -0.00225    2.37559
 54 O    -0.00000    0.00609   -3.02457
 55 Mo   -0.00000    0.00183    0.38687
 56 Mo   -0.00000    0.01315   -0.61022
 57 O     2.61152    0.00281   -0.24210
 58 O    -2.61152    0.00281   -0.24210
 59 O     0.00000   -0.06145    2.31670
 60 O    -0.00000    0.01415    0.03859
 61 Mo    0.00000   -0.03429    0.00992
 62 Mo    0.00000   -0.03351   -0.02029
 63 O    -0.00064   -0.01631    0.00158
 64 O     0.00064   -0.01631    0.00158
 65 O    -0.00000    0.03194   -0.07121
 66 O    -0.00000    0.02482    0.04766
 67 Mo   -0.00000    0.04711   -0.04879
 68 Mo    0.00000   -0.09531    0.10317
 69 O     0.03479    0.02375   -0.02915
 70 O    -0.03479    0.02375   -0.02915
 71 O     0.00000   -0.03605    0.00107
 72 N    -0.00000    1.94045    0.14190
 73 N     0.00000   -1.96851    0.03995

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.965051   25.609077    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.084623   25.640338    ( 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  09:07:36  -2.20   +inf  -629.433037    3      1      
iter:   2  09:09:59  -3.04  -3.30  -629.475068    3      1      
iter:   3  09:12:20  -3.51  -2.80  -629.438908    3      1      
iter:   4  09:14:42  -3.58  -2.95  -629.441762    3      1      
iter:   5  09:17:04  -3.55  -3.01  -629.431663    3      1      
iter:   6  09:19:25  -4.42  -3.40  -629.427840    2      1      
iter:   7  09:21:47  -4.97  -3.89  -629.428346    2      1      
iter:   8  09:24:08  -4.81  -3.77  -629.426158    3      1      
iter:   9  09:26:30  -5.06  -3.82  -629.426763    3      1      
iter:  10  09:28:51  -5.45  -4.19  -629.426683    3      1      
iter:  11  09:31:13  -5.93  -4.17  -629.426587    2      1      
iter:  12  09:33:35  -5.80  -4.03  -629.427921    2      1      
iter:  13  09:35:57  -6.19  -4.00  -629.426709    2      1      
iter:  14  09:38:19  -6.73  -4.34  -629.427027    2      1      
iter:  15  09:40:42  -6.80  -4.77  -629.426958    2      1      
iter:  16  09:43:03  -6.82  -4.96  -629.427047    2      1      
iter:  17  09:45:25  -7.25  -4.84  -629.427050    2      1      
iter:  18  09:47:44  -7.52  -4.76  -629.426967    2      1      

Converged after 18 iterations.

Dipole moment: (-59.242678, -43.708162, 0.158425) |e|*Ang

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

Kinetic:       +210.048629
Potential:     -417.625523
External:        +0.000000
XC:            -433.604554
Entropy (-ST):   -1.297270
Local:          +12.403115
--------------------------
Free energy:   -630.075602
Extrapolated:  -629.426967

Fermi level: -4.70775

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62923    0.06960
  0   316     -4.57942    0.04822
  0   317     -4.50333    0.02547
  0   318     -4.46032    0.01726

  1   315     -4.81055    0.32735
  1   316     -4.80071    0.31867
  1   317     -4.75799    0.27690
  1   318     -4.71756    0.23311



Forces in eV/Ang:
  0 O    -0.00000    0.00061    0.76769
  1 Mo    0.00000   -0.00948   -3.09199
  2 Mo    0.00000   -0.00006    2.37102
  3 O     2.47692    0.00098   -0.42944
  4 O    -2.47692    0.00098   -0.42944
  5 O    -0.00000    0.00300    2.38908
  6 O     0.00000   -0.00101   -3.05569
  7 Mo    0.00000   -0.19317    0.14629
  8 Mo   -0.00000    0.00019   -0.74706
  9 O     2.62963    0.02610   -0.21452
 10 O    -2.62963    0.02610   -0.21452
 11 O    -0.00000    0.00693    2.34384
 12 O    -0.00000    0.01415    0.05377
 13 Mo    0.00000   -0.12772   -0.05170
 14 Mo   -0.00000    0.02357   -0.00817
 15 O     0.00764    0.01072    0.03031
 16 O    -0.00764    0.01072    0.03031
 17 O     0.00000   -0.03609    0.56538
 18 O     0.00000    0.00019   -0.00963
 19 Mo   -0.00000    0.01185    0.05273
 20 Mo   -0.00000    0.08463   -1.60266
 21 O    -0.23241    0.21352    0.29414
 22 O     0.23241    0.21352    0.29414
 23 O     0.00000   -0.02094   -0.00890
 24 O     0.00000   -0.00212    0.76376
 25 Mo   -0.00000    0.00455   -3.09192
 26 Mo    0.00000   -0.00330    2.36374
 27 O     2.47582   -0.00066   -0.42958
 28 O    -2.47582   -0.00066   -0.42958
 29 O    -0.00000    0.00855    2.37576
 30 O     0.00000   -0.00721   -3.02112
 31 Mo   -0.00000    0.20867    0.14571
 32 Mo    0.00000   -0.01602   -0.60415
 33 O     2.62930   -0.02171   -0.21495
 34 O    -2.62930   -0.02171   -0.21495
 35 O    -0.00000    0.06661    2.30630
 36 O     0.00000   -0.03825    0.05199
 37 Mo   -0.00000    0.15904   -0.07156
 38 Mo    0.00000   -0.00362   -0.02492
 39 O    -0.00582   -0.01224    0.02315
 40 O     0.00582   -0.01224    0.02315
 41 O    -0.00000    0.00726   -0.03167
 42 O     0.00000   -0.02131    0.04091
 43 Mo    0.00000   -0.03959    0.00813
 44 Mo   -0.00000    0.03487    0.03008
 45 O    -0.16450   -0.21630    0.19176
 46 O     0.16450   -0.21630    0.19176
 47 O     0.00000   -0.02792    0.05397
 48 O    -0.00000    0.00285    0.76356
 49 Mo    0.00000   -0.00156   -3.08369
 50 Mo   -0.00000    0.00306    2.36538
 51 O     2.46516    0.00007   -0.43110
 52 O    -2.46516    0.00007   -0.43110
 53 O     0.00000   -0.00224    2.37583
 54 O    -0.00000    0.00610   -3.02391
 55 Mo   -0.00000    0.00183    0.38759
 56 Mo   -0.00000    0.01316   -0.61002
 57 O     2.61147    0.00281   -0.24203
 58 O    -2.61147    0.00281   -0.24203
 59 O     0.00000   -0.06144    2.31716
 60 O    -0.00000    0.01423    0.03917
 61 Mo    0.00000   -0.03407    0.00951
 62 Mo    0.00000   -0.03359   -0.02081
 63 O    -0.00050   -0.01633    0.00176
 64 O     0.00050   -0.01633    0.00176
 65 O    -0.00000    0.03226   -0.07155
 66 O    -0.00000    0.02485    0.04791
 67 Mo   -0.00000    0.04710   -0.04844
 68 Mo    0.00000   -0.09665    0.10449
 69 O     0.03614    0.02455   -0.03176
 70 O    -0.03614    0.02455   -0.03176
 71 O     0.00000   -0.03620    0.00164
 72 N    -0.00000    1.90505    0.15028
 73 N     0.00000   -1.91832    0.07994

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    3.000536   25.627537    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.121545   25.630814    ( 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  09:52:54  -2.20   +inf  -629.432234    3      1      
iter:   2  09:55:17  -3.04  -3.41  -629.430221    3      1      
iter:   3  09:57:38  -3.48  -3.11  -629.483413    2      1      
iter:   4  10:00:00  -3.41  -2.77  -629.443430    3      1      
iter:   5  10:02:22  -3.53  -2.95  -629.427554    3      1      
iter:   6  10:04:43  -4.51  -3.62  -629.425439    2      1      
iter:   7  10:07:04  -4.92  -4.07  -629.425610    2      1      
iter:   8  10:09:26  -4.88  -3.93  -629.424115    3      1      
iter:   9  10:11:47  -5.25  -3.94  -629.424826    2      1      
iter:  10  10:14:09  -5.55  -4.38  -629.425308    2      1      
iter:  11  10:16:30  -6.01  -4.24  -629.424573    3      1      
iter:  12  10:18:52  -6.27  -4.01  -629.425020    2      1      
iter:  13  10:21:14  -6.60  -4.73  -629.424890    2      1      
iter:  14  10:23:35  -6.66  -4.55  -629.425089    2      1      
iter:  15  10:25:57  -6.99  -4.88  -629.425021    2      1      
iter:  16  10:28:20  -7.25  -4.95  -629.425116    2      1      
iter:  17  10:30:42  -7.35  -5.03  -629.424989    2      1      
iter:  18  10:33:02  -7.71  -4.90  -629.425097    2      1      

Converged after 18 iterations.

Dipole moment: (-59.242677, -43.706923, 0.158561) |e|*Ang

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

Kinetic:       +209.909166
Potential:     -417.516690
External:        +0.000000
XC:            -433.571549
Entropy (-ST):   -1.297159
Local:          +12.402556
--------------------------
Free energy:   -630.073676
Extrapolated:  -629.425097

Fermi level: -4.70780

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62930    0.06961
  0   316     -4.57928    0.04815
  0   317     -4.50333    0.02546
  0   318     -4.46011    0.01722

  1   315     -4.81040    0.32717
  1   316     -4.80095    0.31883
  1   317     -4.75814    0.27700
  1   318     -4.71750    0.23299



Forces in eV/Ang:
  0 O    -0.00000    0.00060    0.76804
  1 Mo    0.00000   -0.00950   -3.09231
  2 Mo    0.00000   -0.00006    2.37083
  3 O     2.47653    0.00099   -0.42956
  4 O    -2.47653    0.00099   -0.42956
  5 O    -0.00000    0.00299    2.38882
  6 O     0.00000   -0.00101   -3.05572
  7 Mo    0.00000   -0.19323    0.14584
  8 Mo   -0.00000    0.00020   -0.74746
  9 O     2.62934    0.02608   -0.21489
 10 O    -2.62934    0.02608   -0.21489
 11 O    -0.00000    0.00694    2.34333
 12 O    -0.00000    0.01411    0.05319
 13 Mo    0.00000   -0.12845   -0.05243
 14 Mo   -0.00000    0.02355   -0.00881
 15 O     0.00769    0.01080    0.02992
 16 O    -0.00769    0.01080    0.02992
 17 O     0.00000   -0.03557    0.56449
 18 O     0.00000    0.00023   -0.01032
 19 Mo   -0.00000    0.01090    0.05177
 20 Mo   -0.00000    0.08268   -1.60937
 21 O    -0.23209    0.21400    0.29351
 22 O     0.23209    0.21400    0.29351
 23 O     0.00000   -0.02119   -0.00886
 24 O     0.00000   -0.00212    0.76411
 25 Mo   -0.00000    0.00456   -3.09224
 26 Mo    0.00000   -0.00330    2.36359
 27 O     2.47542   -0.00067   -0.42971
 28 O    -2.47542   -0.00067   -0.42971
 29 O    -0.00000    0.00854    2.37549
 30 O     0.00000   -0.00717   -3.02115
 31 Mo   -0.00000    0.20874    0.14528
 32 Mo    0.00000   -0.01605   -0.60462
 33 O     2.62902   -0.02171   -0.21532
 34 O    -2.62902   -0.02171   -0.21532
 35 O    -0.00000    0.06659    2.30569
 36 O     0.00000   -0.03846    0.05135
 37 Mo   -0.00000    0.15967   -0.07209
 38 Mo    0.00000   -0.00373   -0.02593
 39 O    -0.00577   -0.01230    0.02279
 40 O     0.00577   -0.01230    0.02279
 41 O    -0.00000    0.00606   -0.03283
 42 O     0.00000   -0.02166    0.04099
 43 Mo    0.00000   -0.03899    0.00767
 44 Mo   -0.00000    0.03798    0.03485
 45 O    -0.16511   -0.21757    0.19354
 46 O     0.16511   -0.21757    0.19354
 47 O     0.00000   -0.02810    0.05346
 48 O    -0.00000    0.00285    0.76391
 49 Mo    0.00000   -0.00155   -3.08397
 50 Mo   -0.00000    0.00306    2.36522
 51 O     2.46478    0.00006   -0.43122
 52 O    -2.46478    0.00006   -0.43122
 53 O     0.00000   -0.00222    2.37556
 54 O    -0.00000    0.00607   -3.02393
 55 Mo   -0.00000    0.00181    0.38711
 56 Mo   -0.00000    0.01318   -0.61058
 57 O     2.61113    0.00281   -0.24240
 58 O    -2.61113    0.00281   -0.24240
 59 O     0.00000   -0.06142    2.31654
 60 O    -0.00000    0.01445    0.03869
 61 Mo    0.00000   -0.03388    0.00857
 62 Mo    0.00000   -0.03349   -0.02168
 63 O    -0.00025   -0.01636    0.00147
 64 O     0.00025   -0.01636    0.00147
 65 O    -0.00000    0.03272   -0.07234
 66 O    -0.00000    0.02514    0.04787
 67 Mo   -0.00000    0.04726   -0.04961
 68 Mo    0.00000   -0.09840    0.10545
 69 O     0.03780    0.02578   -0.03623
 70 O    -0.03780    0.02578   -0.03623
 71 O     0.00000   -0.03580    0.00156
 72 N    -0.00000    1.98801    0.07393
 73 N     0.00000   -2.02271    0.12446

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    3.036898   25.644205    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.157633   25.617829    ( 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  10:38:12  -2.19   +inf  -629.451735    3      1      
iter:   2  10:40:34  -2.82  -2.81  -630.202212    3      1      
iter:   3  10:42:56  -3.24  -2.16  -629.427591    3      1      
iter:   4  10:45:17  -3.57  -3.26  -629.433084    3      1      
iter:   5  10:47:39  -3.58  -3.13  -629.424256    3      1      
iter:   6  10:50:00  -4.08  -3.39  -629.423773    3      1      
iter:   7  10:52:21  -4.72  -3.86  -629.423853    2      1      
iter:   8  10:54:43  -4.78  -3.99  -629.422369    3      1      
iter:   9  10:57:04  -5.08  -3.70  -629.429463    3      1      
iter:  10  10:59:26  -5.08  -3.36  -629.422884    2      1      
iter:  11  11:01:48  -5.58  -4.04  -629.422828    2      1      
iter:  12  11:04:10  -5.93  -4.15  -629.423002    2      1      
iter:  13  11:06:32  -5.91  -4.21  -629.423374    2      1      
iter:  14  11:08:54  -6.28  -4.47  -629.423301    2      1      
iter:  15  11:11:16  -6.76  -4.66  -629.423492    2      1      
iter:  16  11:13:38  -6.84  -4.43  -629.423035    2      1      
iter:  17  11:16:01  -7.18  -4.57  -629.423095    2      1      
iter:  18  11:18:23  -7.33  -4.68  -629.423202    2      1      
iter:  19  11:20:45  -7.43  -4.83  -629.423183    2      1      

Converged after 19 iterations.

Dipole moment: (-59.242687, -43.705680, 0.158368) |e|*Ang

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

Kinetic:       +209.896665
Potential:     -417.503156
External:        +0.000000
XC:            -433.570577
Entropy (-ST):   -1.297366
Local:          +12.402567
--------------------------
Free energy:   -630.071867
Extrapolated:  -629.423183

Fermi level: -4.70776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62924    0.06960
  0   316     -4.57950    0.04825
  0   317     -4.50333    0.02547
  0   318     -4.46046    0.01728

  1   315     -4.81066    0.32743
  1   316     -4.80065    0.31860
  1   317     -4.75791    0.27681
  1   318     -4.71762    0.23318



Forces in eV/Ang:
  0 O    -0.00000    0.00061    0.76761
  1 Mo    0.00000   -0.00954   -3.09215
  2 Mo    0.00000   -0.00006    2.37121
  3 O     2.47706    0.00097   -0.42944
  4 O    -2.47706    0.00097   -0.42944
  5 O    -0.00000    0.00300    2.38879
  6 O     0.00000   -0.00101   -3.05617
  7 Mo    0.00000   -0.19316    0.14561
  8 Mo   -0.00000    0.00022   -0.74732
  9 O     2.62967    0.02603   -0.21457
 10 O    -2.62967    0.02603   -0.21457
 11 O    -0.00000    0.00695    2.34348
 12 O    -0.00000    0.01412    0.05347
 13 Mo    0.00000   -0.12911   -0.05105
 14 Mo   -0.00000    0.02352   -0.00746
 15 O     0.00760    0.01069    0.03023
 16 O    -0.00760    0.01069    0.03023
 17 O     0.00000   -0.03517    0.56437
 18 O     0.00000    0.00017   -0.01009
 19 Mo   -0.00000    0.01139    0.05277
 20 Mo   -0.00000    0.08112   -1.61294
 21 O    -0.23252    0.21409    0.29566
 22 O     0.23252    0.21409    0.29566
 23 O     0.00000   -0.02086   -0.00936
 24 O     0.00000   -0.00210    0.76369
 25 Mo   -0.00000    0.00459   -3.09210
 26 Mo    0.00000   -0.00327    2.36390
 27 O     2.47596   -0.00065   -0.42958
 28 O    -2.47596   -0.00065   -0.42958
 29 O    -0.00000    0.00857    2.37544
 30 O     0.00000   -0.00719   -3.02161
 31 Mo   -0.00000    0.20867    0.14505
 32 Mo    0.00000   -0.01607   -0.60452
 33 O     2.62938   -0.02167   -0.21500
 34 O    -2.62938   -0.02167   -0.21500
 35 O    -0.00000    0.06663    2.30599
 36 O     0.00000   -0.03847    0.05147
 37 Mo   -0.00000    0.16031   -0.07053
 38 Mo    0.00000   -0.00363   -0.02448
 39 O    -0.00584   -0.01219    0.02309
 40 O     0.00584   -0.01219    0.02309
 41 O    -0.00000    0.00504   -0.03266
 42 O     0.00000   -0.02198    0.04092
 43 Mo    0.00000   -0.03941    0.00973
 44 Mo   -0.00000    0.04036    0.03923
 45 O    -0.16701   -0.21817    0.19898
 46 O     0.16701   -0.21817    0.19898
 47 O     0.00000   -0.02784    0.05428
 48 O    -0.00000    0.00283    0.76348
 49 Mo    0.00000   -0.00155   -3.08385
 50 Mo   -0.00000    0.00303    2.36554
 51 O     2.46528    0.00006   -0.43110
 52 O    -2.46528    0.00006   -0.43110
 53 O     0.00000   -0.00226    2.37552
 54 O    -0.00000    0.00610   -3.02439
 55 Mo   -0.00000    0.00180    0.38689
 56 Mo   -0.00000    0.01320   -0.61057
 57 O     2.61143    0.00282   -0.24203
 58 O    -2.61143    0.00282   -0.24203
 59 O     0.00000   -0.06146    2.31684
 60 O    -0.00000    0.01442    0.03892
 61 Mo    0.00000   -0.03377    0.00959
 62 Mo    0.00000   -0.03354   -0.02012
 63 O    -0.00069   -0.01637    0.00146
 64 O     0.00069   -0.01637    0.00146
 65 O    -0.00000    0.03314   -0.07101
 66 O    -0.00000    0.02550    0.04771
 67 Mo   -0.00000    0.04729   -0.04882
 68 Mo    0.00000   -0.09984    0.10578
 69 O     0.03853    0.02673   -0.03801
 70 O    -0.03853    0.02673   -0.03801
 71 O     0.00000   -0.03627    0.00230
 72 N    -0.00000    2.10355    0.01841
 73 N     0.00000   -2.05498    0.22625

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    3.073314   25.660754    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.193537   25.602302    ( 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  11:35:25  -2.20   +inf  -629.432693    3      1      
iter:   2  11:37:47  -3.01  -3.17  -629.505766    3      1      
iter:   3  11:40:10  -3.45  -2.57  -629.431549    3      1      
iter:   4  11:42:31  -3.29  -3.22  -629.422473    2      1      
iter:   5  11:44:53  -4.03  -3.47  -629.422015    3      1      
iter:   6  11:47:14  -4.57  -3.55  -629.420181    3      1      
iter:   7  11:49:35  -4.81  -4.02  -629.420125    2      1      
iter:   8  11:51:56  -4.87  -3.97  -629.418837    3      1      
