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

User:   hao@node495.cluster
Date:   Wed Nov 10 15:24:00 2021
Arch:   x86_64
Pid:    48152
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: -2744989.308413

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 2

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 150.86 MiB
  Calculator: 1174.29 MiB
    Density: 82.42 MiB
      Arrays: 17.70 MiB
      Localized functions: 57.99 MiB
      Mixer: 6.74 MiB
    Hamiltonian: 15.34 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: 635

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.086235   24.733452    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.879782   24.959623    ( 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  15:28:11  +0.93   +inf  -766.984909    3      1      
iter:   2  15:31:16  +0.14  -0.92  -722.100211    35     1      
iter:   3  15:34:20  +0.63  -0.98  -740.825103    36     1      
iter:   4  15:37:26  -0.05  -1.03  -632.573502    36     1      
iter:   5  15:40:31  -0.60  -1.35  -631.270490    35     1      
iter:   6  15:43:35  -0.95  -1.39  -631.248868    38     1      
iter:   7  15:46:40  -1.17  -1.40  -632.263115    3      1      
iter:   8  15:49:45  -1.45  -1.39  -631.506380    3      1      
iter:   9  15:52:48  -1.54  -1.44  -628.379005    4      1      
iter:  10  15:55:53  -1.33  -1.52  -628.196768    37     1      
iter:  11  15:58:58  -1.30  -1.64  -628.316995    4      1      
iter:  12  16:02:02  -1.59  -1.79  -627.948100    4      1      
iter:  13  16:05:06  -1.89  -2.02  -628.530095    4      1      
iter:  14  16:08:10  -2.08  -2.00  -627.788171    4      1      
iter:  15  16:11:15  -2.30  -2.33  -627.810321    3      1      
iter:  16  16:14:19  -2.42  -2.36  -627.796786    4      1      
iter:  17  16:17:22  -2.92  -2.41  -627.695555    3      1      
iter:  18  16:20:26  -3.15  -2.54  -627.679626    3      1      
iter:  19  16:23:30  -3.30  -2.60  -627.677029    3      1      
iter:  20  16:26:33  -3.33  -2.68  -627.694152    3      1      
iter:  21  16:29:36  -3.49  -2.81  -627.684936    3      1      
iter:  22  16:32:39  -4.02  -2.97  -627.685010    3      1      
iter:  23  16:35:43  -4.29  -3.05  -627.693003    3      1      
iter:  24  16:38:46  -4.50  -3.01  -627.684183    3      1      
iter:  25  16:41:50  -4.68  -3.18  -627.685116    3      1      
iter:  26  16:44:54  -4.66  -3.26  -627.685471    3      1      
iter:  27  16:47:58  -4.77  -3.33  -627.685679    3      1      
iter:  28  16:51:02  -5.26  -3.33  -627.685739    3      1      
iter:  29  16:54:06  -5.42  -3.40  -627.685429    3      1      
iter:  30  16:57:09  -5.39  -3.40  -627.686551    3      1      
iter:  31  17:00:13  -5.38  -3.47  -627.686041    2      1      
iter:  32  17:03:17  -5.51  -3.54  -627.686211    2      1      
iter:  33  17:06:21  -5.38  -3.61  -627.687215    3      1      
iter:  34  17:09:24  -5.62  -3.59  -627.686310    3      1      
iter:  35  17:12:29  -5.91  -3.79  -627.686508    2      1      
iter:  36  17:15:33  -5.97  -3.83  -627.686119    2      1      
iter:  37  17:18:37  -5.90  -3.89  -627.686523    2      1      
iter:  38  17:21:40  -6.29  -4.02  -627.686524    2      1      
iter:  39  17:24:44  -6.34  -4.06  -627.686251    2      1      
iter:  40  17:27:48  -6.50  -4.00  -627.686541    2      1      
iter:  41  17:30:52  -6.79  -4.13  -627.686444    2      1      
iter:  42  17:33:55  -6.99  -4.18  -627.686517    2      1      
iter:  43  17:36:57  -6.65  -4.24  -627.686458    2      1      
iter:  44  17:40:00  -6.89  -4.38  -627.686461    2      1      
iter:  45  17:43:04  -7.08  -4.44  -627.686617    2      1      
iter:  46  17:46:07  -7.16  -4.42  -627.686469    2      1      
iter:  47  17:49:10  -7.40  -4.67  -627.686517    2      1      

Converged after 47 iterations.

Dipole moment: (-59.248649, -28.297549, -0.990008) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +193.997220
Potential:     -405.041328
External:        +0.000000
XC:            -428.535598
Entropy (-ST):   -1.210663
Local:          +12.498521
--------------------------
Free energy:   -628.291848
Extrapolated:  -627.686517

Fermi level: -5.80849

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.73272    0.07092
  0   316     -5.68167    0.04879
  0   317     -5.65530    0.03949
  0   318     -5.62328    0.03014

  1   315     -5.93507    0.34668
  1   316     -5.92936    0.34226
  1   317     -5.90928    0.32561
  1   318     -5.83552    0.25208



Forces in eV/Ang:
  0 O     0.00000   -0.00859    0.78247
  1 Mo   -0.00000    0.05277   -3.10168
  2 Mo    0.00000   -0.00049    2.35668
  3 O     2.46716    0.00160   -0.41860
  4 O    -2.46716    0.00160   -0.41860
  5 O     0.00000   -0.02514    2.50605
  6 O    -0.00000    0.00107   -3.06772
  7 Mo    0.00000   -0.19612   -0.00368
  8 Mo   -0.00000    0.13391    0.29104
  9 O     2.61609    0.07100   -0.21589
 10 O    -2.61609    0.07100   -0.21589
 11 O     0.00000   -0.01241    2.19913
 12 O     0.00000   -0.00140    0.00627
 13 Mo    0.00000   -0.01906   -0.00095
 14 Mo    0.00000    0.01063   -0.01694
 15 O    -0.00225    0.00646   -0.00271
 16 O     0.00225    0.00646   -0.00271
 17 O    -0.00000    0.00923    0.00586
 18 O     0.00000   -0.01366    0.00991
 19 Mo   -0.00000    0.05575    0.07471
 20 Mo   -0.00000    0.18845   -2.54940
 21 O     0.04687   -0.02753    0.01098
 22 O    -0.04687   -0.02753    0.01098
 23 O     0.00000   -0.01660   -0.03582
 24 O    -0.00000    0.00558    0.79675
 25 Mo   -0.00000    0.00751   -3.10279
 26 Mo    0.00000   -0.00137    2.34453
 27 O     2.47007   -0.00294   -0.41638
 28 O    -2.47007   -0.00294   -0.41638
 29 O     0.00000   -0.00177    2.41523
 30 O     0.00000   -0.01715   -3.02978
 31 Mo   -0.00000    0.21701    0.01469
 32 Mo    0.00000   -0.18297    0.14218
 33 O     2.66334   -0.03886   -0.20062
 34 O    -2.66334   -0.03886   -0.20062
 35 O    -0.00000    0.08468    2.24914
 36 O     0.00000   -0.00096   -0.00902
 37 Mo   -0.00000    0.01105   -0.04073
 38 Mo    0.00000   -0.00834   -0.02022
 39 O     0.00644    0.00153    0.00115
 40 O    -0.00644    0.00153    0.00115
 41 O    -0.00000    0.02633    0.09871
 42 O    -0.00000    0.00863   -0.00924
 43 Mo   -0.00000    0.01571   -0.06208
 44 Mo    0.00000   -2.06044    5.02871
 45 O     0.03826    0.13756   -0.24613
 46 O    -0.03826    0.13756   -0.24613
 47 O    -0.00000    0.07924   -0.03891
 48 O     0.00000    0.00025    0.83663
 49 Mo    0.00000   -0.03739   -3.08531
 50 Mo    0.00000    0.00065    2.32356
 51 O     2.45899    0.00194   -0.42287
 52 O    -2.45899    0.00194   -0.42287
 53 O     0.00000   -0.01629    2.19847
 54 O    -0.00000    0.01177   -3.00735
 55 Mo    0.00000   -0.00786    0.21587
 56 Mo   -0.00000    0.09827   -1.06682
 57 O     2.54519   -0.04246   -0.23163
 58 O    -2.54519   -0.04246   -0.23163
 59 O     0.00000   -0.15195    2.21534
 60 O     0.00000   -0.00241    0.02535
 61 Mo    0.00000    0.00540   -0.00005
 62 Mo    0.00000    0.00230   -0.02082
 63 O     0.00290   -0.00307   -0.00623
 64 O    -0.00290   -0.00307   -0.00623
 65 O     0.00000   -0.05956   -0.00810
 66 O     0.00000   -0.01919    0.01284
 67 Mo    0.00000   -0.13106   -0.05293
 68 Mo   -0.00000    0.18476    0.19807
 69 O    -0.14375   -0.12473    0.23966
 70 O     0.14375   -0.12473    0.23966
 71 O    -0.00000    0.06101    0.02702
 72 N     0.00000   -0.48427    2.52750
 73 O    -0.00000    2.31773   -5.22554

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.085960   24.737821    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.877067   24.951604    ( 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  17:55:55  -3.65   +inf  -627.739841    3      1      
iter:   2  17:59:01  -3.82  -3.18  -627.863683    3      1      
iter:   3  18:02:06  -4.04  -2.59  -627.733792    3      1      
iter:   4  18:05:11  -4.35  -3.54  -627.734703    3      1      
iter:   5  18:08:14  -4.73  -3.51  -627.732566    3      1      
iter:   6  18:11:18  -5.21  -4.04  -627.732482    3      1      
iter:   7  18:14:21  -5.24  -4.29  -627.732381    3      1      
iter:   8  18:17:27  -5.54  -4.37  -627.732559    2      1      
iter:   9  18:20:30  -5.80  -4.27  -627.731877    2      1      
iter:  10  18:23:33  -6.06  -4.00  -627.732460    2      1      
iter:  11  18:26:37  -6.10  -4.40  -627.732428    3      1      
iter:  12  18:29:42  -6.56  -4.40  -627.732309    2      1      
iter:  13  18:32:45  -6.92  -4.78  -627.732320    2      1      
iter:  14  18:35:50  -6.94  -4.88  -627.732262    2      1      
iter:  15  18:38:53  -7.39  -4.94  -627.732334    2      1      
iter:  16  18:41:57  -7.84  -4.92  -627.732278    2      1      

Converged after 16 iterations.

Dipole moment: (-59.248634, -28.297130, -0.985805) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +193.723689
Potential:     -404.816096
External:        +0.000000
XC:            -428.531586
Entropy (-ST):   -1.210420
Local:          +12.496925
--------------------------
Free energy:   -628.337488
Extrapolated:  -627.732278

Fermi level: -5.80425

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.72847    0.07092
  0   316     -5.67750    0.04882
  0   317     -5.65110    0.03951
  0   318     -5.61902    0.03014

  1   315     -5.93073    0.34660
  1   316     -5.92505    0.34220
  1   317     -5.90508    0.32563
  1   318     -5.83135    0.25215



Forces in eV/Ang:
  0 O     0.00000   -0.00860    0.78347
  1 Mo   -0.00000    0.05285   -3.10059
  2 Mo    0.00000   -0.00047    2.35807
  3 O     2.46737    0.00160   -0.41826
  4 O    -2.46737    0.00160   -0.41826
  5 O     0.00000   -0.02516    2.50606
  6 O    -0.00000    0.00107   -3.06680
  7 Mo    0.00000   -0.19634   -0.00375
  8 Mo   -0.00000    0.13406    0.29095
  9 O     2.61548    0.07107   -0.21597
 10 O    -2.61548    0.07107   -0.21597
 11 O     0.00000   -0.01240    2.19874
 12 O     0.00000   -0.00162    0.00627
 13 Mo    0.00000   -0.01864   -0.00139
 14 Mo    0.00000    0.01079   -0.01707
 15 O    -0.00232    0.00665   -0.00277
 16 O     0.00232    0.00665   -0.00277
 17 O    -0.00000    0.00862    0.00875
 18 O     0.00000   -0.01381    0.00950
 19 Mo   -0.00000    0.05913    0.07488
 20 Mo   -0.00000    0.14930   -2.26674
 21 O     0.04352   -0.02268    0.01223
 22 O    -0.04352   -0.02268    0.01223
 23 O     0.00000   -0.01624   -0.03528
 24 O    -0.00000    0.00561    0.79774
 25 Mo   -0.00000    0.00749   -3.10164
 26 Mo    0.00000   -0.00137    2.34587
 27 O     2.47024   -0.00293   -0.41604
 28 O    -2.47024   -0.00293   -0.41604
 29 O     0.00000   -0.00172    2.41524
 30 O     0.00000   -0.01726   -3.02877
 31 Mo   -0.00000    0.21724    0.01458
 32 Mo    0.00000   -0.18309    0.14200
 33 O     2.66274   -0.03889   -0.20065
 34 O    -2.66274   -0.03889   -0.20065
 35 O    -0.00000    0.08467    2.24867
 36 O     0.00000   -0.00094   -0.00902
 37 Mo   -0.00000    0.01217   -0.04091
 38 Mo    0.00000   -0.00816   -0.02065
 39 O     0.00618    0.00150    0.00088
 40 O    -0.00618    0.00150    0.00088
 41 O    -0.00000    0.02539    0.09608
 42 O    -0.00000    0.00888   -0.00873
 43 Mo   -0.00000    0.01202   -0.06428
 44 Mo    0.00000   -2.05755    4.91184
 45 O     0.04146    0.12492   -0.25332
 46 O    -0.04146    0.12492   -0.25332
 47 O    -0.00000    0.07925   -0.03863
 48 O     0.00000    0.00024    0.83760
 49 Mo    0.00000   -0.03747   -3.08424
 50 Mo    0.00000    0.00063    2.32493
 51 O     2.45917    0.00193   -0.42255
 52 O    -2.45917    0.00193   -0.42255
 53 O     0.00000   -0.01633    2.19856
 54 O    -0.00000    0.01185   -3.00644
 55 Mo    0.00000   -0.00786    0.21594
 56 Mo   -0.00000    0.09823   -1.06742
 57 O     2.54456   -0.04250   -0.23169
 58 O    -2.54456   -0.04250   -0.23169
 59 O     0.00000   -0.15195    2.21488
 60 O     0.00000   -0.00225    0.02551
 61 Mo    0.00000    0.00561   -0.00062
 62 Mo    0.00000    0.00225   -0.02108
 63 O     0.00267   -0.00325   -0.00646
 64 O    -0.00267   -0.00325   -0.00646
 65 O     0.00000   -0.06082   -0.00877
 66 O     0.00000   -0.01928    0.01352
 67 Mo    0.00000   -0.12888   -0.05644
 68 Mo   -0.00000    0.19309    0.20264
 69 O    -0.14252   -0.12134    0.23876
 70 O     0.14252   -0.12134    0.23876
 71 O    -0.00000    0.06024    0.02718
 72 N     0.00000   -0.47071    2.22489
 73 O    -0.00000    2.31274   -5.09472

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                   O               
          OMo   O   Mo O           
        O   O    N Mo              
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.085520   24.742780    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.873338   24.939939    ( 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  19:17:49  -3.39   +inf  -627.807746    3      1      
iter:   2  19:20:54  -3.76  -3.15  -627.910089    3      1      
iter:   3  19:23:58  -4.05  -2.61  -627.797869    3      1      
iter:   4  19:27:03  -4.26  -3.15  -627.798308    3      1      
iter:   5  19:30:07  -4.56  -3.40  -627.793765    3      1      
iter:   6  19:33:12  -4.94  -3.88  -627.793023    2      1      
iter:   7  19:36:16  -4.95  -4.13  -627.792980    3      1      
iter:   8  19:39:19  -5.30  -4.23  -627.792840    2      1      
iter:   9  19:42:24  -5.59  -4.34  -627.792695    2      1      
iter:  10  19:45:29  -5.76  -4.23  -627.793282    2      1      
iter:  11  19:48:34  -6.06  -4.11  -627.792775    2      1      
iter:  12  19:51:38  -6.52  -4.54  -627.792851    2      1      
iter:  13  19:54:42  -6.58  -4.57  -627.792808    2      1      
iter:  14  19:57:46  -6.82  -4.73  -627.792746    2      1      
iter:  15  20:00:51  -7.07  -4.86  -627.792789    2      1      
iter:  16  20:03:56  -7.26  -4.92  -627.792736    2      1      
iter:  17  20:06:59  -7.56  -5.04  -627.792779    2      1      

Converged after 17 iterations.

Dipole moment: (-59.248515, -28.296120, -0.979012) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +193.622281
Potential:     -404.757781
External:        +0.000000
XC:            -428.552437
Entropy (-ST):   -1.209918
Local:          +12.500117
--------------------------
Free energy:   -628.397738
Extrapolated:  -627.792779

Fermi level: -5.79792

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.72227    0.07098
  0   316     -5.67108    0.04879
  0   317     -5.64482    0.03952
  0   318     -5.61267    0.03013

  1   315     -5.92437    0.34658
  1   316     -5.91875    0.34222
  1   317     -5.89879    0.32567
  1   318     -5.82498    0.25211



Forces in eV/Ang:
  0 O     0.00000   -0.00859    0.78315
  1 Mo   -0.00000    0.05287   -3.10095
  2 Mo    0.00000   -0.00046    2.35719
  3 O     2.46703    0.00160   -0.41857
  4 O    -2.46703    0.00160   -0.41857
  5 O     0.00000   -0.02515    2.50580
  6 O    -0.00000    0.00106   -3.06749
  7 Mo    0.00000   -0.19642   -0.00387
  8 Mo   -0.00000    0.13404    0.29075
  9 O     2.61568    0.07109   -0.21595
 10 O    -2.61568    0.07109   -0.21595
 11 O     0.00000   -0.01240    2.19932
 12 O     0.00000   -0.00165    0.00642
 13 Mo    0.00000   -0.01840   -0.00144
 14 Mo    0.00000    0.01085   -0.01712
 15 O    -0.00223    0.00676   -0.00245
 16 O     0.00223    0.00676   -0.00245
 17 O    -0.00000    0.00787    0.01186
 18 O     0.00000   -0.01371    0.00922
 19 Mo   -0.00000    0.06284    0.07524
 20 Mo   -0.00000    0.10829   -1.96060
 21 O     0.04041   -0.01715    0.01388
 22 O    -0.04041   -0.01715    0.01388
 23 O     0.00000   -0.01535   -0.03358
 24 O    -0.00000    0.00561    0.79742
 25 Mo   -0.00000    0.00748   -3.10203
 26 Mo    0.00000   -0.00140    2.34498
 27 O     2.46989   -0.00293   -0.41634
 28 O    -2.46989   -0.00293   -0.41634
 29 O     0.00000   -0.00174    2.41504
 30 O     0.00000   -0.01731   -3.02944
 31 Mo   -0.00000    0.21723    0.01432
 32 Mo    0.00000   -0.18307    0.14181
 33 O     2.66303   -0.03892   -0.20062
 34 O    -2.66303   -0.03892   -0.20062
 35 O    -0.00000    0.08471    2.24926
 36 O     0.00000   -0.00102   -0.00859
 37 Mo   -0.00000    0.01349   -0.04132
 38 Mo    0.00000   -0.00798   -0.02142
 39 O     0.00608    0.00151    0.00111
 40 O    -0.00608    0.00151    0.00111
 41 O    -0.00000    0.02447    0.09421
 42 O    -0.00000    0.00926   -0.00722
 43 Mo   -0.00000    0.00850   -0.06650
 44 Mo    0.00000   -2.05382    4.74526
 45 O     0.04835    0.10889   -0.26117
 46 O    -0.04835    0.10889   -0.26117
 47 O    -0.00000    0.07861   -0.03455
 48 O     0.00000    0.00025    0.83730
 49 Mo    0.00000   -0.03748   -3.08458
 50 Mo    0.00000    0.00065    2.32412
 51 O     2.45883    0.00194   -0.42287
 52 O    -2.45883    0.00194   -0.42287
 53 O     0.00000   -0.01630    2.19829
 54 O    -0.00000    0.01186   -3.00720
 55 Mo    0.00000   -0.00776    0.21587
 56 Mo   -0.00000    0.09815   -1.06747
 57 O     2.54473   -0.04249   -0.23169
 58 O    -2.54473   -0.04249   -0.23169
 59 O     0.00000   -0.15196    2.21537
 60 O     0.00000   -0.00212    0.02565
 61 Mo    0.00000    0.00594   -0.00044
 62 Mo    0.00000    0.00215   -0.02174
 63 O     0.00279   -0.00349   -0.00625
 64 O    -0.00279   -0.00349   -0.00625
 65 O     0.00000   -0.06237   -0.00892
 66 O     0.00000   -0.01957    0.01480
 67 Mo    0.00000   -0.12677   -0.06052
 68 Mo   -0.00000    0.20349    0.20789
 69 O    -0.13928   -0.11617    0.23785
 70 O     0.13928   -0.11617    0.23785
 71 O    -0.00000    0.05987    0.02956
 72 N     0.00000   -0.44688    1.93882
 73 O    -0.00000    2.31413   -4.91184

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                   O               
          OMo   O   Mo O           
        O   O    N Mo              
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.084712   24.750498    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.866478   24.917671    ( 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  20:54:00  -2.87   +inf  -627.962218    3      1      
iter:   2  20:57:03  -3.05  -2.79  -628.619084    3      1      
iter:   3  21:00:07  -3.45  -2.20  -627.910984    3      1      
iter:   4  21:03:10  -3.74  -3.08  -627.909698    3      1      
iter:   5  21:06:14  -3.94  -3.18  -627.898179    3      1      
iter:   6  21:09:17  -4.50  -3.49  -627.897093    3      1      
iter:   7  21:12:20  -4.54  -3.79  -627.896531    3      1      
iter:   8  21:15:23  -4.71  -3.93  -627.896074    2      1      
iter:   9  21:18:26  -5.07  -4.07  -627.896327    2      1      
iter:  10  21:21:29  -5.07  -3.97  -627.895275    2      1      
iter:  11  21:24:32  -5.32  -3.51  -627.896022    3      1      
iter:  12  21:27:35  -5.92  -4.12  -627.895855    2      1      
iter:  13  21:30:39  -6.08  -4.32  -627.895842    2      1      
iter:  14  21:33:41  -6.18  -4.33  -627.895693    2      1      
iter:  15  21:36:45  -6.62  -4.64  -627.895679    2      1      
iter:  16  21:39:48  -6.77  -4.76  -627.895670    2      1      
iter:  17  21:42:51  -7.00  -4.87  -627.895702    2      1      
iter:  18  21:45:54  -7.22  -4.96  -627.895598    2      1      
iter:  19  21:48:57  -7.41  -4.77  -627.895835    2      1      

Converged after 19 iterations.

Dipole moment: (-59.248318, -28.294268, -0.963917) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +193.767598
Potential:     -404.919859
External:        +0.000000
XC:            -428.644543
Entropy (-ST):   -1.208885
Local:          +12.505412
--------------------------
Free energy:   -628.500278
Extrapolated:  -627.895835

Fermi level: -5.78381

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.70843    0.07111
  0   316     -5.65635    0.04855
  0   317     -5.63084    0.03957
  0   318     -5.59842    0.03009

  1   315     -5.91025    0.34658
  1   316     -5.90524    0.34269
  1   317     -5.88432    0.32536
  1   318     -5.81048    0.25168



Forces in eV/Ang:
  0 O     0.00000   -0.00860    0.78347
  1 Mo   -0.00000    0.05282   -3.10062
  2 Mo    0.00000   -0.00042    2.35675
  3 O     2.46575    0.00159   -0.41882
  4 O    -2.46575    0.00159   -0.41882
  5 O     0.00000   -0.02511    2.50462
  6 O    -0.00000    0.00106   -3.06841
  7 Mo    0.00000   -0.19667   -0.00535
  8 Mo   -0.00000    0.13390    0.28928
  9 O     2.61527    0.07119   -0.21647
 10 O    -2.61527    0.07119   -0.21647
 11 O     0.00000   -0.01237    2.19935
 12 O     0.00000   -0.00184    0.00586
 13 Mo    0.00000   -0.01815   -0.00290
 14 Mo    0.00000    0.01075   -0.01891
 15 O    -0.00143    0.00699   -0.00263
 16 O     0.00143    0.00699   -0.00263
 17 O    -0.00000    0.00582    0.01668
 18 O     0.00000   -0.01402    0.00848
 19 Mo   -0.00000    0.06846    0.07228
 20 Mo   -0.00000    0.04779   -1.50612
 21 O     0.03506   -0.00749    0.01425
 22 O    -0.03506   -0.00749    0.01425
 23 O     0.00000   -0.01402   -0.02936
 24 O    -0.00000    0.00560    0.79774
 25 Mo   -0.00000    0.00749   -3.10175
 26 Mo    0.00000   -0.00147    2.34456
 27 O     2.46859   -0.00295   -0.41657
 28 O    -2.46859   -0.00295   -0.41657
 29 O     0.00000   -0.00179    2.41397
 30 O     0.00000   -0.01729   -3.03029
 31 Mo   -0.00000    0.21736    0.01251
 32 Mo    0.00000   -0.18284    0.14038
 33 O     2.66272   -0.03901   -0.20109
 34 O    -2.66272   -0.03901   -0.20109
 35 O    -0.00000    0.08480    2.24918
 36 O     0.00000   -0.00097   -0.00862
 37 Mo   -0.00000    0.01559   -0.04532
 38 Mo    0.00000   -0.00742   -0.02522
 39 O     0.00639    0.00160    0.00104
 40 O    -0.00639    0.00160    0.00104
 41 O    -0.00000    0.02349    0.09101
 42 O    -0.00000    0.00957   -0.00348
 43 Mo   -0.00000    0.00412   -0.07075
 44 Mo    0.00000   -2.03738    4.38756
 45 O     0.06208    0.07915   -0.27515
 46 O    -0.06208    0.07915   -0.27515
 47 O    -0.00000    0.07558   -0.02539
 48 O     0.00000    0.00027    0.83763
 49 Mo    0.00000   -0.03745   -3.08422
 50 Mo    0.00000    0.00069    2.32381
 51 O     2.45756    0.00195   -0.42316
 52 O    -2.45756    0.00195   -0.42316
 53 O     0.00000   -0.01626    2.19704
 54 O    -0.00000    0.01176   -3.00824
 55 Mo    0.00000   -0.00758    0.21445
 56 Mo   -0.00000    0.09795   -1.06860
 57 O     2.54430   -0.04250   -0.23222
 58 O    -2.54430   -0.04250   -0.23222
 59 O     0.00000   -0.15199    2.21518
 60 O     0.00000   -0.00178    0.02501
 61 Mo    0.00000    0.00678   -0.00131
 62 Mo    0.00000    0.00195   -0.02464
 63 O     0.00390   -0.00396   -0.00629
 64 O    -0.00390   -0.00396   -0.00629
 65 O     0.00000   -0.06493   -0.00904
 66 O     0.00000   -0.01983    0.01758
 67 Mo    0.00000   -0.12176   -0.07172
 68 Mo   -0.00000    0.22173    0.21516
 69 O    -0.13253   -0.10648    0.23667
 70 O     0.13253   -0.10648    0.23667
 71 O    -0.00000    0.06004    0.03418
 72 N     0.00000   -0.38765    1.51101
 73 O    -0.00000    2.30622   -4.47597

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                   O               
          OMo   O   Mo O           
        O   O    N Mo              
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.084095   24.757631    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.858255   24.890473    ( 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  22:18:51  -2.68   +inf  -628.365582    4      1      
iter:   2  22:21:54  -2.20  -2.35  -634.126642    3      1      
iter:   3  22:24:58  -2.62  -1.71  -628.060514    3      1      
iter:   4  22:28:01  -3.11  -2.81  -628.021203    4      1      
iter:   5  22:31:04  -3.57  -2.97  -628.009668    3      1      
iter:   6  22:34:08  -3.78  -3.37  -628.003101    3      1      
iter:   7  22:37:10  -4.10  -3.56  -628.001944    3      1      
iter:   8  22:40:14  -4.34  -3.68  -628.002607    3      1      
iter:   9  22:43:18  -4.53  -3.71  -628.001183    3      1      
iter:  10  22:46:21  -4.87  -3.84  -628.001732    2      1      
iter:  11  22:49:25  -5.08  -3.84  -628.001222    3      1      
iter:  12  22:52:28  -5.21  -3.83  -628.000541    3      1      
iter:  13  22:55:32  -5.57  -4.09  -628.000927    3      1      
iter:  14  22:58:36  -5.84  -4.20  -628.000779    2      1      
iter:  15  23:01:39  -6.08  -4.43  -628.000883    2      1      
iter:  16  23:04:43  -6.41  -4.48  -628.000750    2      1      
iter:  17  23:07:46  -6.57  -4.59  -628.000732    2      1      
iter:  18  23:10:49  -6.89  -4.62  -628.000876    2      1      
iter:  19  23:13:53  -6.94  -4.50  -628.000718    2      1      
iter:  20  23:16:56  -7.18  -4.79  -628.000787    2      1      
iter:  21  23:19:59  -7.30  -4.87  -628.000782    2      1      
iter:  22  23:23:03  -7.56  -4.94  -628.000827    2      1      

Converged after 22 iterations.

Dipole moment: (-59.248047, -28.292014, -0.945481) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +194.494547
Potential:     -405.556329
External:        +0.000000
XC:            -428.837943
Entropy (-ST):   -1.208072
Local:          +12.502933
--------------------------
Free energy:   -628.604863
Extrapolated:  -628.000827

Fermi level: -5.76562

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.69019    0.07108
  0   316     -5.63862    0.04872
  0   317     -5.61279    0.03961
  0   318     -5.58020    0.03008

  1   315     -5.89174    0.34633
  1   316     -5.88660    0.34234
  1   317     -5.86639    0.32558
  1   318     -5.79264    0.25206



Forces in eV/Ang:
  0 O     0.00000   -0.00857    0.78249
  1 Mo   -0.00000    0.05286   -3.09926
  2 Mo    0.00000   -0.00036    2.35769
  3 O     2.46699    0.00155   -0.41867
  4 O    -2.46699    0.00155   -0.41867
  5 O     0.00000   -0.02514    2.50518
  6 O    -0.00000    0.00107   -3.06757
  7 Mo    0.00000   -0.19674   -0.00475
  8 Mo   -0.00000    0.13390    0.28982
  9 O     2.61541    0.07124   -0.21598
 10 O    -2.61541    0.07124   -0.21598
 11 O     0.00000   -0.01235    2.19986
 12 O     0.00000   -0.00215    0.00636
 13 Mo    0.00000   -0.01696   -0.00311
 14 Mo    0.00000    0.01118   -0.01850
 15 O    -0.00196    0.00731   -0.00216
 16 O     0.00196    0.00731   -0.00216
 17 O    -0.00000    0.00532    0.02019
 18 O     0.00000   -0.01379    0.00868
 19 Mo   -0.00000    0.07582    0.07106
 20 Mo    0.00000   -0.01480   -1.11743
 21 O     0.03075    0.00137    0.01713
 22 O    -0.03075    0.00137    0.01713
 23 O     0.00000   -0.01425   -0.02586
 24 O    -0.00000    0.00562    0.79674
 25 Mo   -0.00000    0.00750   -3.10044
 26 Mo    0.00000   -0.00149    2.34543
 27 O     2.46975   -0.00291   -0.41641
 28 O    -2.46975   -0.00291   -0.41641
 29 O     0.00000   -0.00171    2.41461
 30 O     0.00000   -0.01746   -3.02940
 31 Mo   -0.00000    0.21728    0.01275
 32 Mo    0.00000   -0.18288    0.14059
 33 O     2.66300   -0.03904   -0.20054
 34 O    -2.66300   -0.03904   -0.20054
 35 O    -0.00000    0.08487    2.24986
 36 O     0.00000   -0.00118   -0.00773
 37 Mo   -0.00000    0.01819   -0.04321
 38 Mo    0.00000   -0.00770   -0.02556
 39 O     0.00568    0.00150    0.00096
 40 O    -0.00568    0.00150    0.00096
 41 O    -0.00000    0.02057    0.08611
 42 O    -0.00000    0.01020   -0.00031
 43 Mo    0.00000   -0.00401   -0.08284
 44 Mo    0.00000   -1.99564    3.88133
 45 O     0.08558    0.04446   -0.29801
 46 O    -0.08558    0.04446   -0.29801
 47 O    -0.00000    0.07454   -0.01741
 48 O     0.00000    0.00026    0.83659
 49 Mo    0.00000   -0.03751   -3.08292
 50 Mo    0.00000    0.00066    2.32485
 51 O     2.45873    0.00195   -0.42303
 52 O    -2.45873    0.00195   -0.42303
 53 O     0.00000   -0.01629    2.19752
 54 O    -0.00000    0.01186   -3.00764
 55 Mo    0.00000   -0.00742    0.21490
 56 Mo   -0.00000    0.09784   -1.06820
 57 O     2.54445   -0.04252   -0.23169
 58 O    -2.54445   -0.04252   -0.23169
 59 O     0.00000   -0.15204    2.21573
 60 O     0.00000   -0.00156    0.02547
 61 Mo    0.00000    0.00780   -0.00027
 62 Mo    0.00000    0.00215   -0.02492
 63 O     0.00349   -0.00449   -0.00624
 64 O    -0.00349   -0.00449   -0.00624
 65 O     0.00000   -0.06918   -0.00885
 66 O     0.00000   -0.02038    0.02052
 67 Mo    0.00000   -0.11666   -0.08697
 68 Mo   -0.00000    0.24155    0.22192
 69 O    -0.12447   -0.09356    0.23246
 70 O     0.12447   -0.09356    0.23246
 71 O    -0.00000    0.06089    0.03884
 72 N     0.00000   -0.33448    1.07538
 73 O    -0.00000    2.30024   -3.93960

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                   O               
          OMo   O  Moo O           
        O   O    N                 
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.083935   24.762855    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.849569   24.860998    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:54:51  -2.64   +inf  -628.325895    4      1      
iter:   2  23:57:55  -2.48  -2.48  -631.139958    3      1      
iter:   3  00:00:59  -2.90  -1.87  -628.118459    3      1      
iter:   4  00:04:03  -3.48  -3.14  -628.100395    3      1      
iter:   5  00:07:06  -3.63  -3.33  -628.096911    3      1      
iter:   6  00:10:10  -4.04  -3.32  -628.093209    3      1      
iter:   7  00:13:14  -4.46  -3.48  -628.092527    3      1      
iter:   8  00:16:19  -4.55  -3.71  -628.093205    3      1      
iter:   9  00:19:23  -4.63  -3.62  -628.090897    3      1      
iter:  10  00:22:27  -5.05  -3.65  -628.091707    2      1      
iter:  11  00:25:33  -5.16  -3.87  -628.090747    3      1      
iter:  12  00:28:38  -5.13  -4.14  -628.090796    3      1      
iter:  13  00:31:41  -5.55  -4.21  -628.090872    3      1      
iter:  14  00:34:46  -5.82  -4.17  -628.090750    3      1      
iter:  15  00:37:51  -6.23  -4.44  -628.090960    2      1      
iter:  16  00:40:55  -6.39  -4.35  -628.090550    2      1      
iter:  17  00:43:59  -6.57  -4.28  -628.090721    2      1      
iter:  18  00:47:04  -6.60  -4.61  -628.090817    2      1      
iter:  19  00:50:08  -7.01  -4.65  -628.090730    2      1      
iter:  20  00:53:12  -7.05  -4.59  -628.090846    2      1      
iter:  21  00:56:16  -7.25  -4.79  -628.090797    2      1      
iter:  22  00:59:19  -7.46  -4.97  -628.090934    2      1      

Converged after 22 iterations.

Dipole moment: (-59.247741, -28.288906, -0.923094) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +195.825404
Potential:     -406.676062
External:        +0.000000
XC:            -429.130580
Entropy (-ST):   -1.206896
Local:          +12.493752
--------------------------
Free energy:   -628.694382
Extrapolated:  -628.090934

Fermi level: -5.74451

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.66938    0.07123
  0   316     -5.61717    0.04859
  0   317     -5.59183    0.03966
  0   318     -5.55898    0.03006

  1   315     -5.87052    0.34625
  1   316     -5.86573    0.34253
  1   317     -5.84524    0.32556
  1   318     -5.77137    0.25189



Forces in eV/Ang:
  0 O     0.00000   -0.00856    0.78198
  1 Mo   -0.00000    0.05283   -3.09968
  2 Mo    0.00000   -0.00031    2.35643
  3 O     2.46648    0.00153   -0.41917
  4 O    -2.46648    0.00153   -0.41917
  5 O     0.00000   -0.02512    2.50478
  6 O    -0.00000    0.00109   -3.06827
  7 Mo    0.00000   -0.19697   -0.00525
  8 Mo   -0.00000    0.13378    0.28924
  9 O     2.61555    0.07133   -0.21603
 10 O    -2.61555    0.07133   -0.21603
 11 O     0.00000   -0.01234    2.20071
 12 O     0.00000   -0.00245    0.00621
 13 Mo    0.00000   -0.01603   -0.00363
 14 Mo    0.00000    0.01139   -0.01957
 15 O    -0.00158    0.00749   -0.00181
 16 O     0.00158    0.00749   -0.00181
 17 O    -0.00000    0.00365    0.02329
 18 O     0.00000   -0.01385    0.00845
 19 Mo   -0.00000    0.08300    0.07059
 20 Mo    0.00000   -0.06067   -0.85111
 21 O     0.02732    0.00887    0.01881
 22 O    -0.02732    0.00887    0.01881
 23 O     0.00000   -0.01429   -0.01916
 24 O    -0.00000    0.00562    0.79621
 25 Mo   -0.00000    0.00751   -3.10094
 26 Mo    0.00000   -0.00156    2.34411
 27 O     2.46920   -0.00291   -0.41689
 28 O    -2.46920   -0.00291   -0.41689
 29 O     0.00000   -0.00176    2.41432
 30 O     0.00000   -0.01755   -3.03007
 31 Mo   -0.00000    0.21733    0.01189
 32 Mo    0.00000   -0.18275    0.14000
 33 O     2.66330   -0.03910   -0.20057
 34 O    -2.66330   -0.03910   -0.20057
 35 O    -0.00000    0.08497    2.25091
 36 O     0.00000   -0.00114   -0.00723
 37 Mo   -0.00000    0.02035   -0.04378
 38 Mo    0.00000   -0.00739   -0.02798
 39 O     0.00526    0.00171    0.00111
 40 O    -0.00526    0.00171    0.00111
 41 O    -0.00000    0.01841    0.08036
 42 O    -0.00000    0.01089    0.00336
 43 Mo    0.00000   -0.01097   -0.09186
 44 Mo    0.00000   -1.92158    3.22941
 45 O     0.11412    0.00790   -0.32035
 46 O    -0.11412    0.00790   -0.32035
 47 O    -0.00000    0.07184   -0.00516
 48 O     0.00000    0.00027    0.83609
 49 Mo    0.00000   -0.03750   -3.08334
 50 Mo    0.00000    0.00068    2.32370
 51 O     2.45821    0.00196   -0.42356
 52 O    -2.45821    0.00196   -0.42356
 53 O     0.00000   -0.01624    2.19706
 54 O    -0.00000    0.01185   -3.00859
 55 Mo    0.00000   -0.00719    0.21450
 56 Mo   -0.00000    0.09764   -1.06842
 57 O     2.54454   -0.04253   -0.23174
 58 O    -2.54454   -0.04253   -0.23174
 59 O     0.00000   -0.15208    2.21654
 60 O     0.00000   -0.00120    0.02577
 61 Mo    0.00000    0.00899    0.00056
 62 Mo    0.00000    0.00195   -0.02708
 63 O     0.00404   -0.00508   -0.00612
 64 O    -0.00404   -0.00508   -0.00612
 65 O     0.00000   -0.07308   -0.00872
 66 O     0.00000   -0.02094    0.02391
 67 Mo    0.00000   -0.11103   -0.10253
 68 Mo   -0.00000    0.26054    0.22902
 69 O    -0.11383   -0.07849    0.23046
 70 O     0.11383   -0.07849    0.23046
 71 O    -0.00000    0.06213    0.04597
 72 N     0.00000   -0.29147    0.72783
 73 O    -0.00000    2.27207   -3.23703

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.084290   24.766167    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.843010   24.837210    ( 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  01:19:32  -2.78   +inf  -628.412819    4      1      
iter:   2  01:22:38  -2.34  -2.43  -632.600924    3      1      
iter:   3  01:25:41  -2.77  -1.79  -628.188414    3      1      
iter:   4  01:28:46  -3.27  -2.91  -628.161803    3      1      
iter:   5  01:31:49  -3.68  -3.06  -628.153164    3      1      
iter:   6  01:34:52  -3.86  -3.48  -628.148377    3      1      
iter:   7  01:37:56  -4.22  -3.59  -628.147737    3      1      
iter:   8  01:40:59  -4.48  -3.71  -628.147838    3      1      
iter:   9  01:44:02  -4.65  -3.86  -628.146727    3      1      
iter:  10  01:47:06  -5.06  -3.82  -628.147840    2      1      
iter:  11  01:50:10  -5.33  -3.80  -628.146929    3      1      
iter:  12  01:53:13  -5.30  -3.96  -628.146415    3      1      
iter:  13  01:56:17  -5.53  -4.03  -628.146748    3      1      
iter:  14  01:59:20  -5.84  -4.26  -628.146688    2      1      
iter:  15  02:02:24  -6.13  -4.49  -628.146758    2      1      
iter:  16  02:05:27  -6.48  -4.57  -628.146609    2      1      
iter:  17  02:08:31  -6.73  -4.63  -628.146640    2      1      
iter:  18  02:11:35  -7.09  -4.75  -628.146788    2      1      
iter:  19  02:14:39  -7.01  -4.49  -628.146588    2      1      
iter:  20  02:17:43  -7.22  -4.81  -628.146639    2      1      
iter:  21  02:20:46  -7.35  -5.05  -628.146656    2      1      
iter:  22  02:23:49  -7.76  -5.17  -628.146703    2      1      

Converged after 22 iterations.

Dipole moment: (-59.247551, -28.285402, -0.904660) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +197.216874
Potential:     -407.830336
External:        +0.000000
XC:            -429.411551
Entropy (-ST):   -1.206317
Local:          +12.481467
--------------------------
Free energy:   -628.749861
Extrapolated:  -628.146703

Fermi level: -5.72638

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.65111    0.07117
  0   316     -5.59944    0.04875
  0   317     -5.57384    0.03970
  0   318     -5.54078    0.03004

  1   315     -5.85207    0.34600
  1   316     -5.84728    0.34228
  1   317     -5.82718    0.32562
  1   318     -5.75349    0.25216



Forces in eV/Ang:
  0 O     0.00000   -0.00856    0.78077
  1 Mo   -0.00000    0.05284   -3.09774
  2 Mo    0.00000   -0.00026    2.35790
  3 O     2.46752    0.00150   -0.41873
  4 O    -2.46752    0.00150   -0.41873
  5 O     0.00000   -0.02517    2.50542
  6 O    -0.00000    0.00110   -3.06707
  7 Mo    0.00000   -0.19715   -0.00471
  8 Mo   -0.00000    0.13379    0.28941
  9 O     2.61534    0.07139   -0.21587
 10 O    -2.61534    0.07139   -0.21587
 11 O     0.00000   -0.01232    2.20072
 12 O     0.00000   -0.00258    0.00637
 13 Mo    0.00000   -0.01454   -0.00405
 14 Mo    0.00000    0.01175   -0.01997
 15 O    -0.00201    0.00782   -0.00181
 16 O     0.00201    0.00782   -0.00181
 17 O    -0.00000    0.00336    0.02458
 18 O     0.00000   -0.01400    0.00803
 19 Mo   -0.00000    0.08955    0.06889
 20 Mo    0.00000   -0.09356   -0.69232
 21 O     0.02523    0.01382    0.02020
 22 O    -0.02523    0.01382    0.02020
 23 O     0.00000   -0.01482   -0.01403
 24 O    -0.00000    0.00565    0.79497
 25 Mo   -0.00000    0.00752   -3.09906
 26 Mo    0.00000   -0.00160    2.34551
 27 O     2.47019   -0.00288   -0.41645
 28 O    -2.47019   -0.00288   -0.41645
 29 O     0.00000   -0.00165    2.41503
 30 O     0.00000   -0.01769   -3.02877
 31 Mo   -0.00000    0.21737    0.01215
 32 Mo    0.00000   -0.18277    0.13986
 33 O     2.66316   -0.03914   -0.20032
 34 O    -2.66316   -0.03914   -0.20032
 35 O    -0.00000    0.08505    2.25092
 36 O     0.00000   -0.00143   -0.00680
 37 Mo   -0.00000    0.02212   -0.04170
 38 Mo    0.00000   -0.00736   -0.02940
 39 O     0.00472    0.00151    0.00063
 40 O    -0.00472    0.00151    0.00063
 41 O    -0.00000    0.01554    0.07475
 42 O    -0.00000    0.01186    0.00600
 43 Mo    0.00000   -0.01767   -0.10221
 44 Mo    0.00000   -1.82949    2.59551
 45 O     0.13923   -0.02237   -0.34042
 46 O    -0.13923   -0.02237   -0.34042
 47 O    -0.00000    0.07016    0.00344
 48 O     0.00000    0.00027    0.83481
 49 Mo    0.00000   -0.03754   -3.08143
 50 Mo    0.00000    0.00067    2.32525
 51 O     2.45920    0.00196   -0.42314
 52 O    -2.45920    0.00196   -0.42314
 53 O     0.00000   -0.01628    2.19768
 54 O    -0.00000    0.01191   -3.00753
 55 Mo    0.00000   -0.00704    0.21504
 56 Mo   -0.00000    0.09755   -1.06840
 57 O     2.54433   -0.04257   -0.23154
 58 O    -2.54433   -0.04257   -0.23154
 59 O     0.00000   -0.15216    2.21646
 60 O     0.00000   -0.00104    0.02587
 61 Mo    0.00000    0.00997    0.00114
 62 Mo    0.00000    0.00199   -0.02825
 63 O     0.00392   -0.00547   -0.00667
 64 O    -0.00392   -0.00547   -0.00667
 65 O     0.00000   -0.07656   -0.00896
 66 O     0.00000   -0.02157    0.02644
 67 Mo    0.00000   -0.10641   -0.11713
 68 Mo   -0.00000    0.27447    0.23472
 69 O    -0.10489   -0.06572    0.22855
 70 O     0.10489   -0.06572    0.22855
 71 O    -0.00000    0.06302    0.05108
 72 N     0.00000   -0.26709    0.51632
 73 O    -0.00000    2.23056   -2.49482

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.085003   24.768753    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.838584   24.819408    ( 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  02:39:27  -3.02   +inf  -628.268500    4      1      
iter:   2  02:42:31  -2.86  -2.68  -629.459888    3      1      
iter:   3  02:45:34  -3.28  -2.07  -628.187229    3      1      
iter:   4  02:48:38  -3.82  -3.32  -628.183261    3      1      
iter:   5  02:51:42  -3.94  -3.52  -628.179241    3      1      
iter:   6  02:54:45  -4.36  -3.35  -628.178438    3      1      
iter:   7  02:57:48  -4.73  -3.75  -628.178007    2      1      
iter:   8  03:00:52  -4.88  -3.91  -628.178193    3      1      
iter:   9  03:03:55  -5.01  -3.91  -628.176998    3      1      
iter:  10  03:06:59  -5.51  -3.78  -628.177753    2      1      
iter:  11  03:10:02  -5.54  -4.05  -628.177157    2      1      
iter:  12  03:13:06  -5.52  -4.38  -628.177322    2      1      
iter:  13  03:16:10  -5.94  -4.39  -628.177267    2      1      
iter:  14  03:19:14  -6.24  -4.47  -628.177238    2      1      
iter:  15  03:22:17  -6.73  -4.67  -628.177310    2      1      
iter:  16  03:25:20  -6.90  -4.68  -628.177163    1      1      
iter:  17  03:28:24  -7.12  -4.66  -628.177249    2      1      
iter:  18  03:31:28  -6.98  -4.86  -628.177219    2      1      
iter:  19  03:34:31  -7.26  -4.90  -628.177279    2      1      
iter:  20  03:37:34  -7.59  -4.85  -628.177256    2      1      

Converged after 20 iterations.

Dipole moment: (-59.247375, -28.282344, -0.890802) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +198.366574
Potential:     -408.773365
External:        +0.000000
XC:            -429.634255
Entropy (-ST):   -1.205814
Local:          +12.466697
--------------------------
Free energy:   -628.780164
Extrapolated:  -628.177256

Fermi level: -5.71293

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.63767    0.07117
  0   316     -5.58614    0.04880
  0   317     -5.56049    0.03974
  0   318     -5.52728    0.03002

  1   315     -5.83843    0.34585
  1   316     -5.83373    0.34220
  1   317     -5.81378    0.32566
  1   318     -5.74013    0.25226



Forces in eV/Ang:
  0 O     0.00000   -0.00857    0.77992
  1 Mo   -0.00000    0.05286   -3.09697
  2 Mo    0.00000   -0.00022    2.35798
  3 O     2.46803    0.00150   -0.41857
  4 O    -2.46803    0.00150   -0.41857
  5 O     0.00000   -0.02519    2.50573
  6 O    -0.00000    0.00110   -3.06651
  7 Mo    0.00000   -0.19730   -0.00393
  8 Mo   -0.00000    0.13377    0.28970
  9 O     2.61531    0.07146   -0.21560
 10 O    -2.61531    0.07146   -0.21560
 11 O     0.00000   -0.01230    2.20091
 12 O     0.00000   -0.00287    0.00653
 13 Mo    0.00000   -0.01379   -0.00403
 14 Mo    0.00000    0.01201   -0.02054
 15 O    -0.00217    0.00800   -0.00161
 16 O     0.00217    0.00800   -0.00161
 17 O    -0.00000    0.00283    0.02595
 18 O     0.00000   -0.01411    0.00809
 19 Mo   -0.00000    0.09454    0.06883
 20 Mo    0.00000   -0.11825   -0.57887
 21 O     0.02356    0.01782    0.02166
 22 O    -0.02356    0.01782    0.02166
 23 O     0.00000   -0.01560   -0.01035
 24 O    -0.00000    0.00566    0.79410
 25 Mo   -0.00000    0.00753   -3.09834
 26 Mo    0.00000   -0.00164    2.34556
 27 O     2.47067   -0.00288   -0.41628
 28 O    -2.47067   -0.00288   -0.41628
 29 O     0.00000   -0.00161    2.41543
 30 O     0.00000   -0.01780   -3.02817
 31 Mo   -0.00000    0.21740    0.01271
 32 Mo    0.00000   -0.18276    0.14000
 33 O     2.66316   -0.03916   -0.19999
 34 O    -2.66316   -0.03916   -0.19999
 35 O    -0.00000    0.08511    2.25153
 36 O     0.00000   -0.00138   -0.00647
 37 Mo   -0.00000    0.02363   -0.04025
 38 Mo    0.00000   -0.00740   -0.03051
 39 O     0.00414    0.00149    0.00045
 40 O    -0.00414    0.00149    0.00045
 41 O    -0.00000    0.01342    0.06950
 42 O    -0.00000    0.01263    0.00769
 43 Mo    0.00000   -0.02333   -0.10986
 44 Mo    0.00000   -1.74236    2.08205
 45 O     0.15983   -0.04625   -0.35704
 46 O    -0.15983   -0.04625   -0.35704
 47 O    -0.00000    0.06864    0.00936
 48 O     0.00000    0.00028    0.83394
 49 Mo    0.00000   -0.03757   -3.08066
 50 Mo    0.00000    0.00067    2.32541
 51 O     2.45970    0.00197   -0.42299
 52 O    -2.45970    0.00197   -0.42299
 53 O     0.00000   -0.01629    2.19798
 54 O    -0.00000    0.01198   -3.00710
 55 Mo    0.00000   -0.00691    0.21588
 56 Mo   -0.00000    0.09745   -1.06813
 57 O     2.54428   -0.04261   -0.23124
 58 O    -2.54428   -0.04261   -0.23124
 59 O     0.00000   -0.15222    2.21699
 60 O     0.00000   -0.00093    0.02616
 61 Mo    0.00000    0.01083    0.00173
 62 Mo    0.00000    0.00198   -0.02940
 63 O     0.00373   -0.00577   -0.00690
 64 O    -0.00373   -0.00577   -0.00690
 65 O     0.00000   -0.07874   -0.00902
 66 O     0.00000   -0.02200    0.02839
 67 Mo    0.00000   -0.10245   -0.12841
 68 Mo   -0.00000    0.28513    0.23762
 69 O    -0.09708   -0.05518    0.22716
 70 O     0.09708   -0.05518    0.22716
 71 O    -0.00000    0.06420    0.05506
 72 N     0.00000   -0.25170    0.37672
 73 O    -0.00000    2.14913   -1.91195

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.086076   24.771105    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.835771   24.805820    ( 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  03:59:30  -3.24   +inf  -628.232941    3      1      
iter:   2  04:02:36  -3.29  -2.89  -628.649533    3      1      
iter:   3  04:05:41  -3.70  -2.30  -628.200481    3      1      
iter:   4  04:08:45  -4.03  -3.23  -628.200795    3      1      
iter:   5  04:11:48  -4.29  -3.46  -628.195548    3      1      
iter:   6  04:14:53  -4.55  -3.65  -628.195221    3      1      
iter:   7  04:17:57  -4.89  -3.90  -628.195086    3      1      
iter:   8  04:20:59  -5.14  -4.11  -628.194974    2      1      
iter:   9  04:24:02  -5.28  -4.14  -628.194144    2      1      
iter:  10  04:27:07  -5.66  -3.82  -628.194963    2      1      
iter:  11  04:30:10  -5.80  -4.11  -628.194648    3      1      
iter:  12  04:33:14  -5.83  -4.30  -628.194551    2      1      
iter:  13  04:36:20  -6.24  -4.63  -628.194638    2      1      
iter:  14  04:39:23  -6.61  -4.57  -628.194571    2      1      
iter:  15  04:42:26  -6.98  -4.85  -628.194637    2      1      
iter:  16  04:45:33  -7.28  -4.79  -628.194513    2      1      
iter:  17  04:48:37  -7.36  -4.79  -628.194547    2      1      
iter:  18  04:51:41  -7.33  -5.03  -628.194584    2      1      
iter:  19  04:54:46  -7.60  -5.05  -628.194546    2      1      

Converged after 19 iterations.

Dipole moment: (-59.247263, -28.278942, -0.880344) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +199.283628
Potential:     -409.527215
External:        +0.000000
XC:            -429.806030
Entropy (-ST):   -1.205457
Local:          +12.457801
--------------------------
Free energy:   -628.797274
Extrapolated:  -628.194546

Fermi level: -5.70279

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.62754    0.07117
  0   316     -5.57610    0.04884
  0   317     -5.55042    0.03976
  0   318     -5.51708    0.03001

  1   315     -5.82814    0.34574
  1   316     -5.82348    0.34211
  1   317     -5.80369    0.32570
  1   318     -5.73007    0.25235



Forces in eV/Ang:
  0 O     0.00000   -0.00857    0.77954
  1 Mo   -0.00000    0.05285   -3.09636
  2 Mo    0.00000   -0.00020    2.35838
  3 O     2.46833    0.00148   -0.41844
  4 O    -2.46833    0.00148   -0.41844
  5 O     0.00000   -0.02521    2.50610
  6 O    -0.00000    0.00111   -3.06607
  7 Mo    0.00000   -0.19738   -0.00387
  8 Mo   -0.00000    0.13375    0.28967
  9 O     2.61527    0.07149   -0.21559
 10 O    -2.61527    0.07149   -0.21559
 11 O     0.00000   -0.01231    2.20117
 12 O     0.00000   -0.00287    0.00655
 13 Mo    0.00000   -0.01311   -0.00420
 14 Mo    0.00000    0.01227   -0.02069
 15 O    -0.00224    0.00813   -0.00152
 16 O     0.00224    0.00813   -0.00152
 17 O    -0.00000    0.00228    0.02721
 18 O     0.00000   -0.01413    0.00809
 19 Mo   -0.00000    0.09826    0.06815
 20 Mo    0.00000   -0.13445   -0.47160
 21 O     0.02191    0.02098    0.02261
 22 O    -0.02191    0.02098    0.02261
 23 O     0.00000   -0.01567   -0.00726
 24 O    -0.00000    0.00568    0.79371
 25 Mo   -0.00000    0.00755   -3.09776
 26 Mo    0.00000   -0.00166    2.34588
 27 O     2.47093   -0.00286   -0.41615
 28 O    -2.47093   -0.00286   -0.41615
 29 O     0.00000   -0.00159    2.41584
 30 O     0.00000   -0.01786   -3.02770
 31 Mo   -0.00000    0.21740    0.01264
 32 Mo    0.00000   -0.18276    0.13985
 33 O     2.66316   -0.03917   -0.19995
 34 O    -2.66316   -0.03917   -0.19995
 35 O    -0.00000    0.08518    2.25178
 36 O     0.00000   -0.00152   -0.00617
 37 Mo   -0.00000    0.02476   -0.03928
 38 Mo    0.00000   -0.00734   -0.03118
 39 O     0.00376    0.00148    0.00025
 40 O    -0.00376    0.00148    0.00025
 41 O    -0.00000    0.01190    0.06579
 42 O    -0.00000    0.01305    0.00892
 43 Mo    0.00000   -0.02725   -0.11500
 44 Mo    0.00000   -1.66029    1.63545
 45 O     0.17445   -0.06458   -0.36665
 46 O    -0.17445   -0.06458   -0.36665
 47 O    -0.00000    0.06734    0.01550
 48 O     0.00000    0.00027    0.83355
 49 Mo    0.00000   -0.03757   -3.08009
 50 Mo    0.00000    0.00067    2.32582
 51 O     2.45997    0.00196   -0.42287
 52 O    -2.45997    0.00196   -0.42287
 53 O     0.00000   -0.01629    2.19837
 54 O    -0.00000    0.01200   -3.00676
 55 Mo    0.00000   -0.00683    0.21600
 56 Mo   -0.00000    0.09739   -1.06812
 57 O     2.54421   -0.04263   -0.23121
 58 O    -2.54421   -0.04263   -0.23121
 59 O     0.00000   -0.15228    2.21717
 60 O     0.00000   -0.00077    0.02657
 61 Mo    0.00000    0.01136    0.00222
 62 Mo    0.00000    0.00188   -0.03019
 63 O     0.00365   -0.00601   -0.00716
 64 O    -0.00365   -0.00601   -0.00716
 65 O     0.00000   -0.08012   -0.00901
 66 O     0.00000   -0.02217    0.02969
 67 Mo    0.00000   -0.09947   -0.13573
 68 Mo   -0.00000    0.29179    0.24191
 69 O    -0.09101   -0.04701    0.22662
 70 O     0.09101   -0.04701    0.22662
 71 O    -0.00000    0.06458    0.05838
 72 N     0.00000   -0.23423    0.26338
 73 O    -0.00000    2.03811   -1.44784

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.087599   24.773156    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.833990   24.795023    ( 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  05:21:30  -3.41   +inf  -628.222134    3      1      
iter:   2  05:24:33  -3.78  -3.15  -628.314717    4      1      
iter:   3  05:27:37  -4.12  -2.62  -628.209515    3      1      
iter:   4  05:30:40  -4.38  -3.16  -628.209113    3      1      
iter:   5  05:33:43  -4.52  -3.57  -628.206021    3      1      
iter:   6  05:36:47  -4.75  -3.74  -628.205186    2      1      
iter:   7  05:39:50  -5.12  -4.04  -628.205202    3      1      
iter:   8  05:42:54  -5.34  -4.18  -628.204972    2      1      
iter:   9  05:45:57  -5.57  -4.33  -628.204882    2      1      
iter:  10  05:49:01  -5.87  -4.38  -628.205612    3      1      
iter:  11  05:52:05  -5.95  -3.93  -628.204653    2      1      
iter:  12  05:55:09  -6.24  -4.45  -628.204815    2      1      
iter:  13  05:58:13  -6.54  -4.68  -628.204863    2      1      
iter:  14  06:01:17  -6.70  -4.60  -628.204807    2      1      
iter:  15  06:04:21  -7.07  -5.00  -628.204806    2      1      
iter:  16  06:07:25  -7.30  -5.07  -628.204744    2      1      
iter:  17  06:10:30  -7.61  -4.96  -628.204818    2      1      

Converged after 17 iterations.

Dipole moment: (-59.247154, -28.275087, -0.871683) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +200.066287
Potential:     -410.167752
External:        +0.000000
XC:            -429.948136
Entropy (-ST):   -1.205014
Local:          +12.447290
--------------------------
Free energy:   -628.807325
Extrapolated:  -628.204818

Fermi level: -5.69487

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.61978    0.07125
  0   316     -5.56798    0.04877
  0   317     -5.54254    0.03977
  0   318     -5.50910    0.03000

  1   315     -5.82020    0.34572
  1   316     -5.81576    0.34227
  1   317     -5.79571    0.32565
  1   318     -5.72203    0.25222



Forces in eV/Ang:
  0 O     0.00000   -0.00857    0.77911
  1 Mo   -0.00000    0.05283   -3.09719
  2 Mo    0.00000   -0.00018    2.35714
  3 O     2.46782    0.00147   -0.41891
  4 O    -2.46782    0.00147   -0.41891
  5 O     0.00000   -0.02520    2.50584
  6 O    -0.00000    0.00111   -3.06660
  7 Mo    0.00000   -0.19748   -0.00429
  8 Mo   -0.00000    0.13371    0.28926
  9 O     2.61536    0.07153   -0.21583
 10 O    -2.61536    0.07153   -0.21583
 11 O     0.00000   -0.01229    2.20155
 12 O     0.00000   -0.00294    0.00651
 13 Mo    0.00000   -0.01283   -0.00476
 14 Mo    0.00000    0.01230   -0.02132
 15 O    -0.00198    0.00828   -0.00144
 16 O     0.00198    0.00828   -0.00144
 17 O     0.00000    0.00188    0.02795
 18 O     0.00000   -0.01431    0.00777
 19 Mo   -0.00000    0.10101    0.06945
 20 Mo    0.00000   -0.15052   -0.37901
 21 O     0.02054    0.02353    0.02511
 22 O    -0.02054    0.02353    0.02511
 23 O     0.00000   -0.01634   -0.00414
 24 O    -0.00000    0.00568    0.79328
 25 Mo   -0.00000    0.00756   -3.09863
 26 Mo    0.00000   -0.00168    2.34463
 27 O     2.47041   -0.00287   -0.41661
 28 O    -2.47041   -0.00287   -0.41661
 29 O     0.00000   -0.00161    2.41564
 30 O     0.00000   -0.01788   -3.02819
 31 Mo   -0.00000    0.21743    0.01208
 32 Mo    0.00000   -0.18272    0.13940
 33 O     2.66333   -0.03920   -0.20015
 34 O    -2.66333   -0.03920   -0.20015
 35 O    -0.00000    0.08522    2.25230
 36 O     0.00000   -0.00152   -0.00595
 37 Mo   -0.00000    0.02575   -0.03922
 38 Mo    0.00000   -0.00718   -0.03231
 39 O     0.00371    0.00149    0.00024
 40 O    -0.00371    0.00149    0.00024
 41 O    -0.00000    0.01071    0.06257
 42 O    -0.00000    0.01361    0.01019
 43 Mo    0.00000   -0.03035   -0.11835
 44 Mo    0.00000   -1.58221    1.24709
 45 O     0.18644   -0.08012   -0.37652
 46 O    -0.18644   -0.08012   -0.37652
 47 O    -0.00000    0.06622    0.01971
 48 O     0.00000    0.00027    0.83314
 49 Mo    0.00000   -0.03756   -3.08090
 50 Mo    0.00000    0.00068    2.32464
 51 O     2.45945    0.00197   -0.42335
 52 O    -2.45945    0.00197   -0.42335
 53 O     0.00000   -0.01627    2.19812
 54 O    -0.00000    0.01199   -3.00737
 55 Mo    0.00000   -0.00674    0.21561
 56 Mo   -0.00000    0.09731   -1.06844
 57 O     2.54429   -0.04262   -0.23146
 58 O    -2.54429   -0.04262   -0.23146
 59 O     0.00000   -0.15230    2.21757
 60 O     0.00000   -0.00065    0.02657
 61 Mo    0.00000    0.01181    0.00255
 62 Mo    0.00000    0.00172   -0.03126
 63 O     0.00396   -0.00621   -0.00718
 64 O    -0.00396   -0.00621   -0.00718
 65 O     0.00000   -0.08153   -0.00938
 66 O     0.00000   -0.02246    0.03096
 67 Mo    0.00000   -0.09675   -0.14171
 68 Mo   -0.00000    0.29641    0.24612
 69 O    -0.08626   -0.04024    0.22561
 70 O     0.08626   -0.04024    0.22561
 71 O    -0.00000    0.06516    0.06118
 72 N     0.00000   -0.22644    0.17185
 73 O    -0.00000    1.98613   -1.04468

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.089765   24.775185    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.833000   24.786426    ( 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  06:44:47  -3.56   +inf  -628.228935    3      1      
iter:   2  06:47:51  -3.45  -2.99  -628.568234    3      1      
iter:   3  06:50:57  -3.84  -2.37  -628.213117    3      1      
iter:   4  06:54:00  -4.29  -3.65  -628.211803    3      1      
iter:   5  06:57:05  -4.45  -3.76  -628.210756    3      1      
iter:   6  07:00:11  -4.90  -3.70  -628.210570    3      1      
iter:   7  07:03:18  -5.25  -4.09  -628.210450    2      1      
iter:   8  07:06:22  -5.41  -4.26  -628.210546    2      1      
iter:   9  07:09:26  -5.58  -4.25  -628.209921    2      1      
iter:  10  07:12:30  -6.04  -4.06  -628.210427    2      1      
iter:  11  07:15:33  -6.04  -4.33  -628.210174    2      1      
iter:  12  07:18:36  -6.11  -4.70  -628.210264    2      1      
iter:  13  07:21:40  -6.48  -4.69  -628.210202    2      1      
iter:  14  07:24:43  -6.86  -4.72  -628.210228    2      1      
iter:  15  07:27:47  -7.29  -4.94  -628.210256    2      1      
iter:  16  07:30:50  -7.44  -4.93  -628.210179    2      1      

Converged after 16 iterations.

Dipole moment: (-59.247082, -28.270330, -0.865271) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +200.688449
Potential:     -410.675712
External:        +0.000000
XC:            -430.059217
Entropy (-ST):   -1.204856
Local:          +12.438730
--------------------------
Free energy:   -628.812607
Extrapolated:  -628.210179

Fermi level: -5.68844

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.61322    0.07119
  0   316     -5.56184    0.04887
  0   317     -5.53616    0.03979
  0   318     -5.50265    0.02999

  1   315     -5.81360    0.34559
  1   316     -5.80916    0.34213
  1   317     -5.78932    0.32568
  1   318     -5.71577    0.25239



Forces in eV/Ang:
  0 O     0.00000   -0.00855    0.77852
  1 Mo   -0.00000    0.05283   -3.09642
  2 Mo    0.00000   -0.00015    2.35805
  3 O     2.46869    0.00145   -0.41869
  4 O    -2.46869    0.00145   -0.41869
  5 O     0.00000   -0.02523    2.50633
  6 O    -0.00000    0.00113   -3.06550
  7 Mo    0.00000   -0.19758   -0.00377
  8 Mo   -0.00000    0.13372    0.28966
  9 O     2.61515    0.07157   -0.21571
 10 O    -2.61515    0.07157   -0.21571
 11 O     0.00000   -0.01227    2.20146
 12 O     0.00000   -0.00311    0.00654
 13 Mo    0.00000   -0.01244   -0.00572
 14 Mo    0.00000    0.01243   -0.02200
 15 O    -0.00232    0.00843   -0.00178
 16 O     0.00232    0.00843   -0.00178
 17 O    -0.00000    0.00214    0.02825
 18 O     0.00000   -0.01438    0.00733
 19 Mo   -0.00000    0.10325    0.06960
 20 Mo    0.00000   -0.16329   -0.29056
 21 O     0.01935    0.02593    0.02754
 22 O    -0.01935    0.02593    0.02754
 23 O     0.00000   -0.01706   -0.00241
 24 O    -0.00000    0.00569    0.79266
 25 Mo   -0.00000    0.00758   -3.09791
 26 Mo    0.00000   -0.00168    2.34553
 27 O     2.47127   -0.00285   -0.41638
 28 O    -2.47127   -0.00285   -0.41638
 29 O     0.00000   -0.00155    2.41615
 30 O     0.00000   -0.01793   -3.02704
 31 Mo   -0.00000    0.21747    0.01248
 32 Mo    0.00000   -0.18274    0.13950
 33 O     2.66317   -0.03922   -0.19998
 34 O    -2.66317   -0.03922   -0.19998
 35 O    -0.00000    0.08524    2.25224
 36 O     0.00000   -0.00153   -0.00573
 37 Mo   -0.00000    0.02680   -0.03826
 38 Mo    0.00000   -0.00726   -0.03296
 39 O     0.00343    0.00135   -0.00024
 40 O    -0.00343    0.00135   -0.00024
 41 O    -0.00000    0.00911    0.05968
 42 O    -0.00000    0.01402    0.01107
 43 Mo    0.00000   -0.03304   -0.12292
 44 Mo    0.00000   -1.51319    0.92094
 45 O     0.19576   -0.09270   -0.38518
 46 O    -0.19576   -0.09270   -0.38518
 47 O    -0.00000    0.06568    0.02207
 48 O     0.00000    0.00027    0.83251
 49 Mo    0.00000   -0.03759   -3.08015
 50 Mo    0.00000    0.00065    2.32559
 51 O     2.46029    0.00197   -0.42313
 52 O    -2.46029    0.00197   -0.42313
 53 O     0.00000   -0.01630    2.19859
 54 O    -0.00000    0.01202   -3.00632
 55 Mo    0.00000   -0.00669    0.21604
 56 Mo   -0.00000    0.09729   -1.06831
 57 O     2.54412   -0.04264   -0.23131
 58 O    -2.54412   -0.04264   -0.23131
 59 O     0.00000   -0.15234    2.21753
 60 O     0.00000   -0.00063    0.02665
 61 Mo    0.00000    0.01210    0.00254
 62 Mo    0.00000    0.00179   -0.03194
 63 O     0.00378   -0.00631   -0.00770
 64 O    -0.00378   -0.00631   -0.00770
 65 O     0.00000   -0.08243   -0.00986
 66 O     0.00000   -0.02255    0.03185
 67 Mo    0.00000   -0.09496   -0.14745
 68 Mo   -0.00000    0.29866    0.24918
 69 O    -0.08211   -0.03483    0.22385
 70 O     0.08211   -0.03483    0.22385
 71 O    -0.00000    0.06566    0.06260
 72 N     0.00000   -0.23705    0.07864
 73 O    -0.00000    1.94246   -0.67496

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.092530   24.776888    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.832631   24.779982    ( 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  08:08:11  -3.76   +inf  -628.220012    3      1      
iter:   2  08:11:17  -4.36  -3.37  -628.217858    3      1      
iter:   3  08:14:21  -4.67  -3.32  -628.214127    3      1      
iter:   4  08:17:25  -4.87  -3.37  -628.219729    3      1      
iter:   5  08:20:28  -4.84  -3.30  -628.213107    3      1      
iter:   6  08:23:32  -5.10  -4.01  -628.212669    2      1      
iter:   7  08:26:34  -5.48  -4.32  -628.212721    2      1      
iter:   8  08:29:37  -5.70  -4.38  -628.212584    2      1      
iter:   9  08:32:40  -5.88  -4.40  -628.212327    2      1      
iter:  10  08:35:43  -6.31  -4.17  -628.212782    2      1      
iter:  11  08:38:46  -6.48  -4.30  -628.212572    2      1      
iter:  12  08:41:49  -6.36  -4.60  -628.212576    2      1      
iter:  13  08:44:52  -6.68  -4.73  -628.212574    2      1      
iter:  14  08:47:55  -6.96  -4.79  -628.212509    2      1      
iter:  15  08:51:00  -7.49  -5.16  -628.212541    2      1      

Converged after 15 iterations.

Dipole moment: (-59.246999, -28.265031, -0.859888) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +201.173135
Potential:     -411.072264
External:        +0.000000
XC:            -430.143523
Entropy (-ST):   -1.204508
Local:          +12.432365
--------------------------
Free energy:   -628.814795
Extrapolated:  -628.212541

Fermi level: -5.68348

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.60842    0.07126
  0   316     -5.55658    0.04876
  0   317     -5.53123    0.03980
  0   318     -5.49763    0.02997

  1   315     -5.80867    0.34561
  1   316     -5.80448    0.34235
  1   317     -5.78425    0.32558
  1   318     -5.71063    0.25220



Forces in eV/Ang:
  0 O     0.00000   -0.00855    0.77858
  1 Mo   -0.00000    0.05279   -3.09639
  2 Mo    0.00000   -0.00015    2.35757
  3 O     2.46809    0.00146   -0.41882
  4 O    -2.46809    0.00146   -0.41882
  5 O     0.00000   -0.02521    2.50613
  6 O    -0.00000    0.00114   -3.06591
  7 Mo    0.00000   -0.19763   -0.00419
  8 Mo   -0.00000    0.13367    0.28929
  9 O     2.61509    0.07157   -0.21578
 10 O    -2.61509    0.07157   -0.21578
 11 O     0.00000   -0.01228    2.20167
 12 O     0.00000   -0.00301    0.00631
 13 Mo    0.00000   -0.01248   -0.00592
 14 Mo    0.00000    0.01243   -0.02193
 15 O    -0.00200    0.00850   -0.00152
 16 O     0.00200    0.00850   -0.00152
 17 O     0.00000    0.00171    0.02889
 18 O     0.00000   -0.01439    0.00769
 19 Mo   -0.00000    0.10482    0.06871
 20 Mo    0.00000   -0.16747   -0.22530
 21 O     0.01783    0.02821    0.02935
 22 O    -0.01783    0.02821    0.02935
 23 O     0.00000   -0.01756   -0.00176
 24 O    -0.00000    0.00568    0.79272
 25 Mo   -0.00000    0.00759   -3.09789
 26 Mo    0.00000   -0.00170    2.34507
 27 O     2.47066   -0.00286   -0.41651
 28 O    -2.47066   -0.00286   -0.41651
 29 O     0.00000   -0.00161    2.41602
 30 O     0.00000   -0.01791   -3.02742
 31 Mo   -0.00000    0.21746    0.01198
 32 Mo    0.00000   -0.18268    0.13915
 33 O     2.66315   -0.03922   -0.20005
 34 O    -2.66315   -0.03922   -0.20005
 35 O    -0.00000    0.08530    2.25237
 36 O     0.00000   -0.00152   -0.00568
 37 Mo   -0.00000    0.02734   -0.03860
 38 Mo    0.00000   -0.00718   -0.03334
 39 O     0.00353    0.00139    0.00005
 40 O    -0.00353    0.00139    0.00005
 41 O    -0.00000    0.00859    0.05770
 42 O    -0.00000    0.01415    0.01212
 43 Mo    0.00000   -0.03479   -0.12629
 44 Mo    0.00000   -1.45824    0.67028
 45 O     0.20195   -0.10238   -0.39082
 46 O    -0.20195   -0.10238   -0.39082
 47 O    -0.00000    0.06457    0.02441
 48 O     0.00000    0.00028    0.83256
 49 Mo    0.00000   -0.03755   -3.08010
 50 Mo    0.00000    0.00066    2.32518
 51 O     2.45969    0.00197   -0.42327
 52 O    -2.45969    0.00197   -0.42327
 53 O     0.00000   -0.01627    2.19843
 54 O    -0.00000    0.01196   -3.00674
 55 Mo    0.00000   -0.00662    0.21566
 56 Mo   -0.00000    0.09721   -1.06853
 57 O     2.54404   -0.04264   -0.23140
 58 O    -2.54404   -0.04264   -0.23140
 59 O     0.00000   -0.15235    2.21760
 60 O     0.00000   -0.00049    0.02665
 61 Mo    0.00000    0.01238    0.00301
 62 Mo    0.00000    0.00173   -0.03235
 63 O     0.00415   -0.00640   -0.00742
 64 O    -0.00415   -0.00640   -0.00742
 65 O     0.00000   -0.08242   -0.01000
 66 O     0.00000   -0.02254    0.03279
 67 Mo    0.00000   -0.09301   -0.15267
 68 Mo   -0.00000    0.29893    0.25069
 69 O    -0.07858   -0.03072    0.22266
 70 O     0.07858   -0.03072    0.22266
 71 O    -0.00000    0.06632    0.06363
 72 N     0.00000   -0.26118    0.00126
 73 O    -0.00000    1.89717   -0.39760

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.096143   24.778525    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.832632   24.774566    ( 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  09:25:28  -3.83   +inf  -628.226472    3      1      
iter:   2  09:28:32  -3.54  -3.02  -628.514142    3      1      
iter:   3  09:31:35  -3.97  -2.41  -628.214851    3      1      
iter:   4  09:34:38  -4.44  -3.70  -628.214277    3      1      
iter:   5  09:37:41  -4.69  -3.87  -628.213117    3      1      
iter:   6  09:40:44  -5.04  -3.89  -628.213358    3      1      
iter:   7  09:43:47  -5.40  -4.24  -628.213254    2      1      
iter:   8  09:46:50  -5.65  -4.44  -628.213381    2      1      
iter:   9  09:49:53  -5.85  -4.40  -628.213013    2      1      
iter:  10  09:52:57  -6.34  -4.32  -628.213311    2      1      
iter:  11  09:56:00  -6.33  -4.44  -628.213137    2      1      
iter:  12  09:59:03  -6.44  -4.66  -628.213182    2      1      
iter:  13  10:02:06  -6.79  -4.67  -628.213203    2      1      
iter:  14  10:05:09  -7.03  -4.86  -628.213175    2      1      
iter:  15  10:08:12  -7.35  -5.13  -628.213195    2      1      
iter:  16  10:11:15  -7.52  -5.08  -628.213108    2      1      

Converged after 16 iterations.

Dipole moment: (-59.246955, -28.258561, -0.856249) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +201.580629
Potential:     -411.403648
External:        +0.000000
XC:            -430.214581
Entropy (-ST):   -1.204467
Local:          +12.426725
--------------------------
Free energy:   -628.815341
Extrapolated:  -628.213108

Fermi level: -5.67963

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.60442    0.07119
  0   316     -5.55312    0.04891
  0   317     -5.52741    0.03981
  0   318     -5.49379    0.02997

  1   315     -5.80465    0.34548
  1   316     -5.80030    0.34209
  1   317     -5.78055    0.32572
  1   318     -5.70702    0.25247



Forces in eV/Ang:
  0 O     0.00000   -0.00855    0.77816
  1 Mo   -0.00000    0.05282   -3.09584
  2 Mo    0.00000   -0.00013    2.35839
  3 O     2.46898    0.00145   -0.41861
  4 O    -2.46898    0.00145   -0.41861
  5 O     0.00000   -0.02525    2.50649
  6 O    -0.00000    0.00115   -3.06520
  7 Mo    0.00000   -0.19766   -0.00348
  8 Mo   -0.00000    0.13371    0.28987
  9 O     2.61513    0.07157   -0.21554
 10 O    -2.61513    0.07157   -0.21554
 11 O     0.00000   -0.01230    2.20171
 12 O     0.00000   -0.00309    0.00646
 13 Mo    0.00000   -0.01214   -0.00581
 14 Mo    0.00000    0.01266   -0.02198
 15 O    -0.00246    0.00853   -0.00159
 16 O     0.00246    0.00853   -0.00159
 17 O     0.00000    0.00199    0.02935
 18 O     0.00000   -0.01423    0.00762
 19 Mo   -0.00000    0.10657    0.06887
 20 Mo    0.00000   -0.16592   -0.16539
 21 O     0.01644    0.02978    0.03135
 22 O    -0.01644    0.02978    0.03135
 23 O     0.00000   -0.01774   -0.00093
 24 O    -0.00000    0.00568    0.79228
 25 Mo   -0.00000    0.00760   -3.09736
 26 Mo    0.00000   -0.00171    2.34585
 27 O     2.47154   -0.00285   -0.41630
 28 O    -2.47154   -0.00285   -0.41630
 29 O     0.00000   -0.00155    2.41639
 30 O     0.00000   -0.01800   -3.02670
 31 Mo   -0.00000    0.21744    0.01261
 32 Mo    0.00000   -0.18276    0.13949
 33 O     2.66322   -0.03921   -0.19979
 34 O    -2.66322   -0.03921   -0.19979
 35 O    -0.00000    0.08531    2.25245
 36 O     0.00000   -0.00152   -0.00539
 37 Mo   -0.00000    0.02808   -0.03666
 38 Mo    0.00000   -0.00737   -0.03306
 39 O     0.00311    0.00135   -0.00026
 40 O    -0.00311    0.00135   -0.00026
 41 O    -0.00000    0.00733    0.05511
 42 O    -0.00000    0.01454    0.01218
 43 Mo    0.00000   -0.03736   -0.12912
 44 Mo    0.00000   -1.40863    0.45434
 45 O     0.20719   -0.11001   -0.39425
 46 O    -0.20719   -0.11001   -0.39425
 47 O    -0.00000    0.06455    0.02680
 48 O     0.00000    0.00028    0.83211
 49 Mo    0.00000   -0.03759   -3.07956
 50 Mo    0.00000    0.00065    2.32598
 51 O     2.46058    0.00197   -0.42306
 52 O    -2.46058    0.00197   -0.42306
 53 O     0.00000   -0.01629    2.19880
 54 O    -0.00000    0.01205   -3.00610
 55 Mo    0.00000   -0.00660    0.21632
 56 Mo   -0.00000    0.09723   -1.06823
 57 O     2.54409   -0.04265   -0.23113
 58 O    -2.54409   -0.04265   -0.23113
 59 O     0.00000   -0.15237    2.21776
 60 O     0.00000   -0.00049    0.02705
 61 Mo    0.00000    0.01240    0.00351
 62 Mo    0.00000    0.00182   -0.03238
 63 O     0.00370   -0.00646   -0.00775
 64 O    -0.00370   -0.00646   -0.00775
 65 O     0.00000   -0.08155   -0.00981
 66 O     0.00000   -0.02268    0.03326
 67 Mo    0.00000   -0.09196   -0.15469
 68 Mo   -0.00000    0.29719    0.25290
 69 O    -0.07493   -0.02662    0.22221
 70 O     0.07493   -0.02662    0.22221
 71 O    -0.00000    0.06615    0.06466
 72 N     0.00000   -0.28798   -0.07136
 73 O    -0.00000    1.85614   -0.17739

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.101033   24.780003    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.832912   24.769576    ( 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  10:42:39  -3.83   +inf  -628.223894    3      1      
iter:   2  10:45:42  -4.01  -3.19  -628.265738    3      1      
iter:   3  10:48:47  -4.24  -2.68  -628.218294    3      1      
iter:   4  10:51:52  -4.85  -3.35  -628.213474    3      1      
iter:   5  10:54:55  -4.96  -3.77  -628.213030    3      1      
iter:   6  10:57:59  -5.13  -3.98  -628.212636    2      1      
iter:   7  11:01:04  -5.59  -4.34  -628.212664    2      1      
iter:   8  11:04:08  -5.84  -4.41  -628.212301    2      1      
iter:   9  11:07:11  -6.05  -4.25  -628.212693    2      1      
iter:  10  11:10:16  -6.25  -4.40  -628.212426    2      1      
iter:  11  11:13:21  -6.39  -4.50  -628.212692    2      1      
iter:  12  11:16:25  -6.40  -4.33  -628.212457    2      1      
iter:  13  11:19:29  -6.80  -4.95  -628.212517    2      1      
iter:  14  11:22:33  -7.23  -4.97  -628.212468    2      1      
iter:  15  11:25:37  -7.55  -5.03  -628.212500    2      1      

Converged after 15 iterations.

Dipole moment: (-59.246890, -28.249978, -0.852050) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +202.016697
Potential:     -411.759670
External:        +0.000000
XC:            -430.287926
Entropy (-ST):   -1.204145
Local:          +12.420471
--------------------------
Free energy:   -628.814573
Extrapolated:  -628.212500

Fermi level: -5.67585

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.60080    0.07127
  0   316     -5.54911    0.04882
  0   317     -5.52367    0.03982
  0   318     -5.48997    0.02996

  1   315     -5.80090    0.34550
  1   316     -5.79674    0.34227
  1   317     -5.77671    0.32566
  1   318     -5.70310    0.25231



Forces in eV/Ang:
  0 O     0.00000   -0.00854    0.77810
  1 Mo   -0.00000    0.05277   -3.09607
  2 Mo    0.00000   -0.00012    2.35751
  3 O     2.46834    0.00146   -0.41886
  4 O    -2.46834    0.00146   -0.41886
  5 O     0.00000   -0.02523    2.50618
  6 O    -0.00000    0.00117   -3.06612
  7 Mo    0.00000   -0.19770   -0.00400
  8 Mo   -0.00000    0.13371    0.28956
  9 O     2.61520    0.07157   -0.21555
 10 O    -2.61520    0.07157   -0.21555
 11 O     0.00000   -0.01231    2.20215
 12 O     0.00000   -0.00299    0.00648
 13 Mo    0.00000   -0.01221   -0.00603
 14 Mo    0.00000    0.01270   -0.02197
 15 O    -0.00225    0.00861   -0.00130
 16 O     0.00225    0.00861   -0.00130
 17 O     0.00000    0.00189    0.02956
 18 O     0.00000   -0.01425    0.00748
 19 Mo   -0.00000    0.10797    0.06983
 20 Mo    0.00000   -0.16333   -0.11518
 21 O     0.01493    0.03116    0.03496
 22 O    -0.01493    0.03116    0.03496
 23 O     0.00000   -0.01820    0.00019
 24 O    -0.00000    0.00567    0.79220
 25 Mo   -0.00000    0.00762   -3.09762
 26 Mo    0.00000   -0.00172    2.34498
 27 O     2.47090   -0.00286   -0.41654
 28 O    -2.47090   -0.00286   -0.41654
 29 O     0.00000   -0.00159    2.41614
 30 O     0.00000   -0.01796   -3.02758
 31 Mo   -0.00000    0.21741    0.01199
 32 Mo    0.00000   -0.18275    0.13912
 33 O     2.66334   -0.03921   -0.19979
 34 O    -2.66334   -0.03921   -0.19979
 35 O    -0.00000    0.08535    2.25284
 36 O     0.00000   -0.00149   -0.00508
 37 Mo   -0.00000    0.02856   -0.03648
 38 Mo    0.00000   -0.00725   -0.03327
 39 O     0.00320    0.00131    0.00007
 40 O    -0.00320    0.00131    0.00007
 41 O    -0.00000    0.00664    0.05295
 42 O    -0.00000    0.01482    0.01292
 43 Mo    0.00000   -0.03875   -0.13107
 44 Mo    0.00000   -1.35699    0.23342
 45 O     0.21137   -0.11733   -0.39879
 46 O    -0.21137   -0.11733   -0.39879
 47 O    -0.00000    0.06372    0.02921
 48 O     0.00000    0.00029    0.83204
 49 Mo    0.00000   -0.03755   -3.07979
 50 Mo    0.00000    0.00066    2.32515
 51 O     2.45994    0.00197   -0.42330
 52 O    -2.45994    0.00197   -0.42330
 53 O     0.00000   -0.01626    2.19858
 54 O    -0.00000    0.01199   -3.00701
 55 Mo    0.00000   -0.00653    0.21579
 56 Mo   -0.00000    0.09717   -1.06842
 57 O     2.54415   -0.04263   -0.23116
 58 O    -2.54415   -0.04263   -0.23116
 59 O     0.00000   -0.15237    2.21807
 60 O     0.00000   -0.00036    0.02735
 61 Mo    0.00000    0.01253    0.00416
 62 Mo    0.00000    0.00168   -0.03276
 63 O     0.00400   -0.00649   -0.00745
 64 O    -0.00400   -0.00649   -0.00745
 65 O     0.00000   -0.08085   -0.01038
 66 O     0.00000   -0.02269    0.03382
 67 Mo    0.00000   -0.09113   -0.15731
 68 Mo   -0.00000    0.29375    0.25668
 69 O    -0.07199   -0.02304    0.22190
 70 O     0.07199   -0.02304    0.22190
 71 O    -0.00000    0.06664    0.06612
 72 N     0.00000   -0.32684   -0.13549
 73 O    -0.00000    1.81670    0.04706

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.107120   24.781495    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.833424   24.765521    ( 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  12:04:41  -3.90   +inf  -628.212787    3      1      
iter:   2  12:07:45  -4.39  -3.53  -628.239347    3      1      
iter:   3  12:10:48  -4.67  -2.95  -628.211012    3      1      
iter:   4  12:13:51  -4.93  -3.70  -628.211686    3      1      
iter:   5  12:16:54  -5.05  -3.88  -628.211163    3      1      
iter:   6  12:19:58  -5.33  -4.06  -628.210884    2      1      
iter:   7  12:23:00  -5.67  -4.43  -628.210924    2      1      
iter:   8  12:26:04  -5.83  -4.50  -628.210821    2      1      
iter:   9  12:29:08  -6.13  -4.67  -628.210902    2      1      
iter:  10  12:32:12  -6.34  -4.56  -628.210702    2      1      
iter:  11  12:35:16  -6.43  -4.67  -628.210844    2      1      
iter:  12  12:38:19  -6.85  -4.83  -628.210722    2      1      
iter:  13  12:41:22  -7.27  -4.70  -628.210834    2      1      
iter:  14  12:44:26  -7.55  -4.96  -628.210798    2      1      

Converged after 14 iterations.

Dipole moment: (-59.246835, -28.240099, -0.848678) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +202.366424
Potential:     -412.044815
External:        +0.000000
XC:            -430.346082
Entropy (-ST):   -1.203972
Local:          +12.415660
--------------------------
Free energy:   -628.812784
Extrapolated:  -628.210798

Fermi level: -5.67253

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.59746    0.07126
  0   316     -5.54581    0.04883
  0   317     -5.52038    0.03983
  0   318     -5.48661    0.02996

  1   315     -5.79750    0.34545
  1   316     -5.79343    0.34228
  1   317     -5.77336    0.32564
  1   318     -5.69979    0.25233



Forces in eV/Ang:
  0 O     0.00000   -0.00854    0.77807
  1 Mo   -0.00000    0.05277   -3.09570
  2 Mo    0.00000   -0.00012    2.35803
  3 O     2.46851    0.00146   -0.41875
  4 O    -2.46851    0.00146   -0.41875
  5 O     0.00000   -0.02524    2.50627
  6 O    -0.00000    0.00117   -3.06560
  7 Mo    0.00000   -0.19775   -0.00397
  8 Mo   -0.00000    0.13370    0.28958
  9 O     2.61506    0.07158   -0.21557
 10 O    -2.61506    0.07158   -0.21557
 11 O     0.00000   -0.01231    2.20198
 12 O     0.00000   -0.00299    0.00615
 13 Mo    0.00000   -0.01230   -0.00659
 14 Mo    0.00000    0.01285   -0.02247
 15 O    -0.00229    0.00866   -0.00158
 16 O     0.00229    0.00866   -0.00158
 17 O     0.00000    0.00198    0.02944
 18 O     0.00000   -0.01421    0.00728
 19 Mo   -0.00000    0.10924    0.06985
 20 Mo    0.00000   -0.15455   -0.07305
 21 O     0.01324    0.03266    0.03817
 22 O    -0.01324    0.03266    0.03817
 23 O     0.00000   -0.01867    0.00071
 24 O    -0.00000    0.00566    0.79216
 25 Mo   -0.00000    0.00763   -3.09726
 26 Mo    0.00000   -0.00172    2.34550
 27 O     2.47107   -0.00287   -0.41644
 28 O    -2.47107   -0.00287   -0.41644
 29 O     0.00000   -0.00159    2.41626
 30 O     0.00000   -0.01798   -3.02703
 31 Mo   -0.00000    0.21740    0.01195
 32 Mo    0.00000   -0.18273    0.13897
 33 O     2.66324   -0.03921   -0.19981
 34 O    -2.66324   -0.03921   -0.19981
 35 O    -0.00000    0.08537    2.25264
 36 O     0.00000   -0.00136   -0.00521
 37 Mo   -0.00000    0.02903   -0.03638
 38 Mo    0.00000   -0.00729   -0.03376
 39 O     0.00307    0.00132   -0.00029
 40 O    -0.00307    0.00132   -0.00029
 41 O    -0.00000    0.00592    0.05057
 42 O    -0.00000    0.01515    0.01322
 43 Mo    0.00000   -0.04068   -0.13371
 44 Mo    0.00000   -1.31374    0.05731
 45 O     0.21433   -0.12357   -0.40293
 46 O    -0.21433   -0.12357   -0.40293
 47 O    -0.00000    0.06328    0.03062
 48 O     0.00000    0.00029    0.83199
 49 Mo    0.00000   -0.03755   -3.07940
 50 Mo    0.00000    0.00067    2.32569
 51 O     2.46011    0.00198   -0.42320
 52 O    -2.46011    0.00198   -0.42320
 53 O     0.00000   -0.01626    2.19866
 54 O    -0.00000    0.01202   -3.00650
 55 Mo    0.00000   -0.00650    0.21583
 56 Mo   -0.00000    0.09715   -1.06861
 57 O     2.54402   -0.04263   -0.23117
 58 O    -2.54402   -0.04263   -0.23117
 59 O     0.00000   -0.15237    2.21789
 60 O     0.00000   -0.00032    0.02721
 61 Mo    0.00000    0.01262    0.00436
 62 Mo    0.00000    0.00163   -0.03345
 63 O     0.00397   -0.00655   -0.00783
 64 O    -0.00397   -0.00655   -0.00783
 65 O     0.00000   -0.07914   -0.01070
 66 O     0.00000   -0.02273    0.03437
 67 Mo    0.00000   -0.09003   -0.16016
 68 Mo   -0.00000    0.28777    0.25853
 69 O    -0.06889   -0.01991    0.22114
 70 O     0.06889   -0.01991    0.22114
 71 O    -0.00000    0.06688    0.06670
 72 N     0.00000   -0.32464   -0.19473
 73 O    -0.00000    1.79006    0.22270

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.115811   24.782861    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.834637   24.762443    ( 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  13:26:42  -3.80   +inf  -628.211145    3      1      
iter:   2  13:29:46  -4.45  -3.63  -628.218821    3      1      
iter:   3  13:32:49  -4.72  -3.19  -628.208817    3      1      
iter:   4  13:35:53  -5.05  -3.48  -628.209887    3      1      
iter:   5  13:38:57  -5.09  -3.98  -628.209390    3      1      
iter:   6  13:42:00  -5.33  -4.14  -628.209124    2      1      
iter:   7  13:45:04  -5.65  -4.46  -628.209159    2      1      
iter:   8  13:48:06  -5.83  -4.53  -628.209115    2      1      
iter:   9  13:51:10  -6.05  -4.58  -628.208982    2      1      
iter:  10  13:54:14  -6.40  -4.49  -628.209319    2      1      
iter:  11  13:57:17  -6.58  -4.36  -628.209072    2      1      
iter:  12  14:00:21  -6.77  -4.80  -628.209083    2      1      
iter:  13  14:03:24  -7.05  -5.01  -628.209105    2      1      
iter:  14  14:06:29  -7.29  -4.92  -628.209066    2      1      
iter:  15  14:09:32  -7.64  -5.27  -628.209089    2      1      

Converged after 15 iterations.

Dipole moment: (-59.246779, -28.226757, -0.845557) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +202.677579
Potential:     -412.299419
External:        +0.000000
XC:            -430.396705
Entropy (-ST):   -1.203713
Local:          +12.411312
--------------------------
Free energy:   -628.810945
Extrapolated:  -628.209089

Fermi level: -5.66966

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.59469    0.07131
  0   316     -5.54279    0.04877
  0   317     -5.51754    0.03984
  0   318     -5.48371    0.02995

  1   315     -5.79463    0.34544
  1   316     -5.79072    0.34240
  1   317     -5.77043    0.32559
  1   318     -5.69684    0.25224



Forces in eV/Ang:
  0 O     0.00000   -0.00853    0.77811
  1 Mo   -0.00000    0.05272   -3.09580
  2 Mo    0.00000   -0.00011    2.35776
  3 O     2.46826    0.00145   -0.41881
  4 O    -2.46826    0.00145   -0.41881
  5 O     0.00000   -0.02523    2.50615
  6 O    -0.00000    0.00120   -3.06591
  7 Mo    0.00000   -0.19779   -0.00429
  8 Mo   -0.00000    0.13373    0.28933
  9 O     2.61503    0.07160   -0.21567
 10 O    -2.61503    0.07160   -0.21567
 11 O     0.00000   -0.01231    2.20204
 12 O     0.00000   -0.00286    0.00595
 13 Mo    0.00000   -0.01252   -0.00657
 14 Mo    0.00000    0.01295   -0.02251
 15 O    -0.00207    0.00867   -0.00137
 16 O     0.00207    0.00867   -0.00137
 17 O     0.00000    0.00200    0.02953
 18 O     0.00000   -0.01418    0.00754
 19 Mo   -0.00000    0.11069    0.07004
 20 Mo    0.00000   -0.13431   -0.04577
 21 O     0.01127    0.03389    0.04239
 22 O    -0.01127    0.03389    0.04239
 23 O     0.00000   -0.01897    0.00087
 24 O    -0.00000    0.00567    0.79220
 25 Mo   -0.00000    0.00766   -3.09737
 26 Mo    0.00000   -0.00172    2.34521
 27 O     2.47081   -0.00286   -0.41649
 28 O    -2.47081   -0.00286   -0.41649
 29 O     0.00000   -0.00161    2.41615
 30 O     0.00000   -0.01798   -3.02733
 31 Mo   -0.00000    0.21742    0.01154
 32 Mo    0.00000   -0.18274    0.13860
 33 O     2.66324   -0.03920   -0.19990
 34 O    -2.66324   -0.03920   -0.19990
 35 O    -0.00000    0.08541    2.25281
 36 O     0.00000   -0.00118   -0.00516
 37 Mo   -0.00000    0.02930   -0.03632
 38 Mo    0.00000   -0.00720   -0.03398
 39 O     0.00312    0.00141   -0.00014
 40 O    -0.00312    0.00141   -0.00014
 41 O    -0.00000    0.00546    0.04835
 42 O    -0.00000    0.01560    0.01354
 43 Mo    0.00000   -0.04299   -0.13581
 44 Mo    0.00000   -1.27515   -0.09006
 45 O     0.21540   -0.12803   -0.40614
 46 O    -0.21540   -0.12803   -0.40614
 47 O    -0.00000    0.06256    0.03201
 48 O     0.00000    0.00028    0.83203
 49 Mo    0.00000   -0.03753   -3.07950
 50 Mo    0.00000    0.00065    2.32541
 51 O     2.45983    0.00198   -0.42327
 52 O    -2.45983    0.00198   -0.42327
 53 O     0.00000   -0.01625    2.19856
 54 O    -0.00000    0.01199   -3.00683
 55 Mo    0.00000   -0.00648    0.21551
 56 Mo   -0.00000    0.09711   -1.06897
 57 O     2.54396   -0.04263   -0.23127
 58 O    -2.54396   -0.04263   -0.23127
 59 O     0.00000   -0.15240    2.21800
 60 O     0.00000   -0.00028    0.02736
 61 Mo    0.00000    0.01255    0.00510
 62 Mo    0.00000    0.00146   -0.03387
 63 O     0.00413   -0.00660   -0.00772
 64 O    -0.00413   -0.00660   -0.00772
 65 O     0.00000   -0.07627   -0.01050
 66 O     0.00000   -0.02280    0.03511
 67 Mo    0.00000   -0.08881   -0.16251
 68 Mo   -0.00000    0.27765    0.26032
 69 O    -0.06608   -0.01723    0.22048
 70 O     0.06608   -0.01723    0.22048
 71 O    -0.00000    0.06711    0.06730
 72 N     0.00000   -0.33132   -0.24595
 73 O    -0.00000    1.76774    0.36736

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.127163   24.783908    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.836920   24.760923    ( 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  14:40:12  -3.67   +inf  -628.210440    3      1      
iter:   2  14:43:19  -3.93  -3.28  -628.309163    3      1      
iter:   3  14:46:27  -4.32  -2.66  -628.208615    3      1      
iter:   4  14:49:31  -4.74  -3.96  -628.208440    3      1      
iter:   5  14:52:34  -4.98  -3.99  -628.208152    3      1      
iter:   6  14:55:38  -5.36  -4.18  -628.208289    2      1      
iter:   7  14:58:41  -5.60  -4.40  -628.208195    2      1      
iter:   8  15:01:45  -5.75  -4.59  -628.208341    2      1      
iter:   9  15:04:48  -6.00  -4.49  -628.207971    2      1      
iter:  10  15:07:52  -6.36  -4.32  -628.208258    2      1      
iter:  11  15:10:56  -6.50  -4.66  -628.208148    2      1      
iter:  12  15:13:58  -6.77  -4.82  -628.208207    2      1      
iter:  13  15:17:02  -7.12  -4.84  -628.208208    2      1      
iter:  14  15:20:06  -7.34  -5.12  -628.208193    2      1      
iter:  15  15:23:09  -7.59  -5.25  -628.208244    2      1      

Converged after 15 iterations.

Dipole moment: (-59.246731, -28.210454, -0.843495) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +202.907432
Potential:     -412.488947
External:        +0.000000
XC:            -430.433223
Entropy (-ST):   -1.203451
Local:          +12.408221
--------------------------
Free energy:   -628.809969
Extrapolated:  -628.208244

Fermi level: -5.66786

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.59300    0.07136
  0   316     -5.54087    0.04873
  0   317     -5.51576    0.03985
  0   318     -5.48189    0.02994

  1   315     -5.79284    0.34545
  1   316     -5.78903    0.34249
  1   317     -5.76863    0.32559
  1   318     -5.69499    0.25218



Forces in eV/Ang:
  0 O     0.00000   -0.00853    0.77814
  1 Mo   -0.00000    0.05272   -3.09633
  2 Mo    0.00000   -0.00011    2.35710
  3 O     2.46797    0.00144   -0.41907
  4 O    -2.46797    0.00144   -0.41907
  5 O     0.00000   -0.02522    2.50578
  6 O    -0.00000    0.00123   -3.06625
  7 Mo    0.00000   -0.19785   -0.00434
  8 Mo   -0.00000    0.13377    0.28912
  9 O     2.61513    0.07159   -0.21579
 10 O    -2.61513    0.07159   -0.21579
 11 O     0.00000   -0.01233    2.20223
 12 O     0.00000   -0.00271    0.00574
 13 Mo    0.00000   -0.01287   -0.00662
 14 Mo    0.00000    0.01306   -0.02260
 15 O    -0.00197    0.00868   -0.00130
 16 O     0.00197    0.00868   -0.00130
 17 O    -0.00000    0.00236    0.02921
 18 O     0.00000   -0.01408    0.00763
 19 Mo   -0.00000    0.11174    0.07088
 20 Mo    0.00000   -0.10188   -0.03924
 21 O     0.00938    0.03449    0.04794
 22 O    -0.00938    0.03449    0.04794
 23 O     0.00000   -0.01919    0.00096
 24 O    -0.00000    0.00566    0.79224
 25 Mo   -0.00000    0.00768   -3.09790
 26 Mo    0.00000   -0.00171    2.34455
 27 O     2.47051   -0.00286   -0.41674
 28 O    -2.47051   -0.00286   -0.41674
 29 O     0.00000   -0.00164    2.41580
 30 O     0.00000   -0.01797   -3.02765
 31 Mo   -0.00000    0.21741    0.01139
 32 Mo    0.00000   -0.18276    0.13821
 33 O     2.66341   -0.03919   -0.20002
 34 O    -2.66341   -0.03919   -0.20002
 35 O    -0.00000    0.08545    2.25303
 36 O     0.00000   -0.00095   -0.00511
 37 Mo   -0.00000    0.02944   -0.03582
 38 Mo    0.00000   -0.00716   -0.03398
 39 O     0.00317    0.00145   -0.00008
 40 O    -0.00317    0.00145   -0.00008
 41 O    -0.00000    0.00490    0.04618
 42 O    -0.00000    0.01610    0.01368
 43 Mo    0.00000   -0.04500   -0.13742
 44 Mo    0.00000   -1.24684   -0.18097
 45 O     0.21391   -0.12966   -0.40819
 46 O    -0.21391   -0.12966   -0.40819
 47 O    -0.00000    0.06225    0.03301
 48 O     0.00000    0.00028    0.83207
 49 Mo    0.00000   -0.03753   -3.08002
 50 Mo    0.00000    0.00065    2.32474
 51 O     2.45952    0.00197   -0.42353
 52 O    -2.45952    0.00197   -0.42353
 53 O     0.00000   -0.01624    2.19817
 54 O    -0.00000    0.01199   -3.00717
 55 Mo    0.00000   -0.00646    0.21546
 56 Mo   -0.00000    0.09708   -1.06944
 57 O     2.54405   -0.04261   -0.23138
 58 O    -2.54405   -0.04261   -0.23138
 59 O     0.00000   -0.15240    2.21825
 60 O     0.00000   -0.00026    0.02744
 61 Mo    0.00000    0.01233    0.00609
 62 Mo    0.00000    0.00133   -0.03423
 63 O     0.00424   -0.00658   -0.00770
 64 O    -0.00424   -0.00658   -0.00770
 65 O     0.00000   -0.07236   -0.01044
 66 O     0.00000   -0.02284    0.03562
 67 Mo    0.00000   -0.08849   -0.16310
 68 Mo   -0.00000    0.26204    0.26244
 69 O    -0.06388   -0.01534    0.21988
 70 O     0.06388   -0.01534    0.21988
 71 O    -0.00000    0.06705    0.06769
 72 N     0.00000   -0.39245   -0.26279
 73 O    -0.00000    1.74994    0.45459

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                  O                
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.140518   24.785010    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.840274   24.760854    ( 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  15:51:07  -3.55   +inf  -628.211116    2      1      
iter:   2  15:54:11  -3.72  -3.14  -628.373277    2      1      
iter:   3  15:57:15  -4.05  -2.54  -628.208759    3      1      
iter:   4  16:00:19  -4.68  -3.78  -628.208533    3      1      
iter:   5  16:03:23  -4.87  -4.15  -628.207813    2      1      
iter:   6  16:06:28  -5.13  -4.14  -628.208105    2      1      
iter:   7  16:09:33  -5.45  -4.42  -628.208160    2      1      
iter:   8  16:12:37  -5.63  -4.55  -628.208168    2      1      
iter:   9  16:15:42  -5.85  -4.64  -628.208283    2      1      
iter:  10  16:18:46  -6.21  -4.62  -628.207999    2      1      
iter:  11  16:21:50  -6.53  -4.48  -628.208191    2      1      
iter:  12  16:24:54  -6.78  -4.89  -628.208128    2      1      
iter:  13  16:27:57  -7.03  -4.78  -628.208207    2      1      
iter:  14  16:31:01  -7.36  -4.89  -628.208175    2      1      
iter:  15  16:34:06  -7.45  -5.18  -628.208182    2      1      

Converged after 15 iterations.

Dipole moment: (-59.246690, -28.192680, -0.842780) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +203.003463
Potential:     -412.570414
External:        +0.000000
XC:            -430.446989
Entropy (-ST):   -1.203365
Local:          +12.407441
--------------------------
Free energy:   -628.809865
Extrapolated:  -628.208182

Fermi level: -5.66691

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.59195    0.07132
  0   316     -5.54014    0.04881
  0   317     -5.51484    0.03986
  0   318     -5.48092    0.02994

  1   315     -5.79179    0.34537
  1   316     -5.78797    0.34240
  1   317     -5.76772    0.32562
  1   318     -5.69417    0.25233



Forces in eV/Ang:
  0 O     0.00000   -0.00852    0.77799
  1 Mo   -0.00000    0.05268   -3.09571
  2 Mo    0.00000   -0.00011    2.35806
  3 O     2.46860    0.00143   -0.41884
  4 O    -2.46860    0.00143   -0.41884
  5 O     0.00000   -0.02524    2.50605
  6 O    -0.00000    0.00128   -3.06560
  7 Mo    0.00000   -0.19792   -0.00384
  8 Mo   -0.00000    0.13383    0.28967
  9 O     2.61499    0.07159   -0.21563
 10 O    -2.61499    0.07159   -0.21563
 11 O     0.00000   -0.01233    2.20222
 12 O     0.00000   -0.00256    0.00558
 13 Mo    0.00000   -0.01316   -0.00708
 14 Mo    0.00000    0.01329   -0.02296
 15 O    -0.00222    0.00869   -0.00146
 16 O     0.00222    0.00869   -0.00146
 17 O    -0.00000    0.00313    0.02858
 18 O     0.00000   -0.01388    0.00736
 19 Mo   -0.00000    0.11265    0.07163
 20 Mo    0.00000   -0.06000   -0.03079
 21 O     0.00730    0.03518    0.05417
 22 O    -0.00730    0.03518    0.05417
 23 O     0.00000   -0.01920    0.00088
 24 O    -0.00000    0.00566    0.79208
 25 Mo   -0.00000    0.00771   -3.09729
 26 Mo    0.00000   -0.00167    2.34551
 27 O     2.47114   -0.00285   -0.41651
 28 O    -2.47114   -0.00285   -0.41651
 29 O     0.00000   -0.00161    2.41607
 30 O     0.00000   -0.01799   -3.02695
 31 Mo   -0.00000    0.21741    0.01179
 32 Mo    0.00000   -0.18280    0.13841
 33 O     2.66331   -0.03916   -0.19988
 34 O    -2.66331   -0.03916   -0.19988
 35 O    -0.00000    0.08548    2.25293
 36 O     0.00000   -0.00073   -0.00499
 37 Mo   -0.00000    0.02965   -0.03501
 38 Mo    0.00000   -0.00725   -0.03401
 39 O     0.00306    0.00141   -0.00034
 40 O    -0.00306    0.00141   -0.00034
 41 O    -0.00000    0.00410    0.04367
 42 O    -0.00000    0.01657    0.01353
 43 Mo    0.00000   -0.04695   -0.13877
 44 Mo    0.00000   -1.22749   -0.21939
 45 O     0.20972   -0.12923   -0.40942
 46 O    -0.20972   -0.12923   -0.40942
 47 O    -0.00000    0.06211    0.03330
 48 O     0.00000    0.00027    0.83190
 49 Mo    0.00000   -0.03751   -3.07938
 50 Mo    0.00000    0.00062    2.32569
 51 O     2.46012    0.00198   -0.42330
 52 O    -2.46012    0.00198   -0.42330
 53 O     0.00000   -0.01626    2.19849
 54 O    -0.00000    0.01199   -3.00648
 55 Mo    0.00000   -0.00645    0.21587
 56 Mo   -0.00000    0.09707   -1.06929
 57 O     2.54392   -0.04261   -0.23120
 58 O    -2.54392   -0.04261   -0.23120
 59 O     0.00000   -0.15242    2.21816
 60 O     0.00000   -0.00028    0.02782
 61 Mo    0.00000    0.01196    0.00657
 62 Mo    0.00000    0.00128   -0.03465
 63 O     0.00402   -0.00653   -0.00800
 64 O    -0.00402   -0.00653   -0.00800
 65 O     0.00000   -0.06755   -0.01070
 66 O     0.00000   -0.02278    0.03589
 67 Mo    0.00000   -0.08864   -0.16252
 68 Mo   -0.00000    0.24263    0.26442
 69 O    -0.06222   -0.01435    0.21900
 70 O     0.06222   -0.01435    0.21900
 71 O    -0.00000    0.06670    0.06781
 72 N     0.00000   -0.41981   -0.25784
 73 O    -0.00000    1.73675    0.48517

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                   O               
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.156012   24.786105    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.845629   24.762868    ( 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  17:04:53  -3.39   +inf  -628.212926    3      1      
iter:   2  17:07:56  -4.10  -3.63  -628.219749    3      1      
iter:   3  17:11:00  -4.45  -3.04  -628.211662    3      1      
iter:   4  17:14:02  -4.79  -3.98  -628.211391    3      1      
iter:   5  17:17:07  -5.03  -4.22  -628.211258    3      1      
iter:   6  17:20:10  -5.03  -4.26  -628.211434    2      1      
iter:   7  17:23:13  -5.38  -4.34  -628.211320    2      1      
iter:   8  17:26:16  -5.69  -4.58  -628.211396    2      1      
iter:   9  17:29:19  -5.99  -4.68  -628.211264    2      1      
iter:  10  17:32:21  -6.35  -4.62  -628.211317    2      1      
iter:  11  17:35:24  -6.64  -4.68  -628.211555    2      1      
iter:  12  17:38:27  -6.88  -4.41  -628.211333    2      1      
iter:  13  17:41:31  -7.13  -5.02  -628.211334    2      1      
iter:  14  17:44:33  -7.30  -5.08  -628.211331    2      1      
iter:  15  17:47:36  -7.55  -5.18  -628.211349    2      1      

Converged after 15 iterations.

Dipole moment: (-59.246660, -28.173685, -0.843585) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +202.909872
Potential:     -412.500618
External:        +0.000000
XC:            -430.428766
Entropy (-ST):   -1.203190
Local:          +12.409759
--------------------------
Free energy:   -628.812944
Extrapolated:  -628.211349

Fermi level: -5.66776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.59288    0.07135
  0   316     -5.54094    0.04879
  0   317     -5.51571    0.03987
  0   318     -5.48177    0.02994

  1   315     -5.79265    0.34539
  1   316     -5.78886    0.34244
  1   317     -5.76859    0.32564
  1   318     -5.69499    0.25229



Forces in eV/Ang:
  0 O     0.00000   -0.00852    0.77805
  1 Mo   -0.00000    0.05266   -3.09578
  2 Mo    0.00000   -0.00011    2.35752
  3 O     2.46837    0.00147   -0.41888
  4 O    -2.46837    0.00147   -0.41888
  5 O     0.00000   -0.02523    2.50609
  6 O    -0.00000    0.00129   -3.06607
  7 Mo    0.00000   -0.19784   -0.00399
  8 Mo   -0.00000    0.13392    0.28993
  9 O     2.61511    0.07159   -0.21541
 10 O    -2.61511    0.07159   -0.21541
 11 O     0.00000   -0.01238    2.20257
 12 O     0.00000   -0.00224    0.00548
 13 Mo    0.00000   -0.01376   -0.00699
 14 Mo    0.00000    0.01362   -0.02267
 15 O    -0.00217    0.00870   -0.00111
 16 O     0.00217    0.00870   -0.00111
 17 O    -0.00000    0.00372    0.02826
 18 O     0.00000   -0.01358    0.00696
 19 Mo   -0.00000    0.11338    0.07341
 20 Mo    0.00000   -0.01428   -0.01929
 21 O     0.00474    0.03528    0.06235
 22 O    -0.00474    0.03528    0.06235
 23 O     0.00000   -0.01920    0.00017
 24 O    -0.00000    0.00563    0.79211
 25 Mo   -0.00000    0.00772   -3.09736
 26 Mo    0.00000   -0.00169    2.34498
 27 O     2.47091   -0.00289   -0.41655
 28 O    -2.47091   -0.00289   -0.41655
 29 O     0.00000   -0.00165    2.41614
 30 O     0.00000   -0.01799   -3.02743
 31 Mo   -0.00000    0.21728    0.01162
 32 Mo    0.00000   -0.18290    0.13840
 33 O     2.66346   -0.03914   -0.19966
 34 O    -2.66346   -0.03914   -0.19966
 35 O    -0.00000    0.08548    2.25326
 36 O     0.00000   -0.00051   -0.00484
 37 Mo   -0.00000    0.02957   -0.03436
 38 Mo    0.00000   -0.00712   -0.03350
 39 O     0.00297    0.00144   -0.00004
 40 O    -0.00297    0.00144   -0.00004
 41 O    -0.00000    0.00370    0.04158
 42 O    -0.00000    0.01695    0.01292
 43 Mo    0.00000   -0.04892   -0.13894
 44 Mo    0.00000   -1.22010   -0.18450
 45 O     0.20174   -0.12624   -0.40888
 46 O    -0.20174   -0.12624   -0.40888
 47 O    -0.00000    0.06189    0.03286
 48 O     0.00000    0.00029    0.83193
 49 Mo    0.00000   -0.03749   -3.07943
 50 Mo    0.00000    0.00065    2.32512
 51 O     2.45992    0.00197   -0.42334
 52 O    -2.45992    0.00197   -0.42334
 53 O     0.00000   -0.01623    2.19865
 54 O    -0.00000    0.01203   -3.00693
 55 Mo    0.00000   -0.00647    0.21580
 56 Mo   -0.00000    0.09709   -1.06919
 57 O     2.54402   -0.04260   -0.23098
 58 O    -2.54402   -0.04260   -0.23098
 59 O     0.00000   -0.15238    2.21842
 60 O     0.00000   -0.00020    0.02839
 61 Mo    0.00000    0.01152    0.00764
 62 Mo    0.00000    0.00089   -0.03463
 63 O     0.00382   -0.00646   -0.00778
 64 O    -0.00382   -0.00646   -0.00778
 65 O     0.00000   -0.06152   -0.01124
 66 O     0.00000   -0.02272    0.03568
 67 Mo    0.00000   -0.08873   -0.15990
 68 Mo   -0.00000    0.21916    0.26754
 69 O    -0.06168   -0.01411    0.21808
 70 O     0.06168   -0.01411    0.21808
 71 O    -0.00000    0.06638    0.06768
 72 N     0.00000   -0.43700   -0.22980
 73 O    -0.00000    1.73438    0.43648

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                   O               
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.174423   24.787418    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.853977   24.766785    ( 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  18:18:26  -3.20   +inf  -628.220310    3      1      
iter:   2  18:21:32  -3.89  -3.46  -628.231312    3      1      
iter:   3  18:24:36  -4.28  -2.97  -628.220977    3      1      
iter:   4  18:27:39  -4.61  -3.47  -628.217842    3      1      
iter:   5  18:30:42  -4.82  -4.03  -628.217661    3      1      
iter:   6  18:33:47  -4.89  -4.14  -628.217825    3      1      
iter:   7  18:36:52  -5.25  -4.27  -628.217702    2      1      
iter:   8  18:39:55  -5.44  -4.36  -628.217752    2      1      
iter:   9  18:43:00  -5.77  -4.46  -628.218203    2      1      
iter:  10  18:46:04  -6.09  -4.14  -628.217688    2      1      
iter:  11  18:49:08  -6.30  -4.46  -628.217818    2      1      
iter:  12  18:52:12  -6.54  -4.73  -628.217790    2      1      
iter:  13  18:55:18  -6.90  -4.93  -628.217770    2      1      
iter:  14  18:58:22  -7.15  -4.80  -628.217785    2      1      
iter:  15  19:01:27  -7.40  -4.99  -628.217756    2      1      

Converged after 15 iterations.

Dipole moment: (-59.246630, -28.153550, -0.845996) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +202.645812
Potential:     -412.294739
External:        +0.000000
XC:            -430.381187
Entropy (-ST):   -1.203159
Local:          +12.413938
--------------------------
Free energy:   -628.819335
Extrapolated:  -628.217756

Fermi level: -5.66963

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.59461    0.07129
  0   316     -5.54309    0.04890
  0   317     -5.51760    0.03987
  0   318     -5.48364    0.02994

  1   315     -5.79442    0.34531
  1   316     -5.79056    0.34231
  1   317     -5.77053    0.32570
  1   318     -5.69704    0.25249



Forces in eV/Ang:
  0 O     0.00000   -0.00851    0.77809
  1 Mo   -0.00000    0.05263   -3.09461
  2 Mo    0.00000   -0.00012    2.35895
  3 O     2.46919    0.00147   -0.41846
  4 O    -2.46919    0.00147   -0.41846
  5 O     0.00000   -0.02526    2.50650
  6 O    -0.00000    0.00133   -3.06544
  7 Mo    0.00000   -0.19782   -0.00360
  8 Mo   -0.00000    0.13403    0.29048
  9 O     2.61499    0.07157   -0.21538
 10 O    -2.61499    0.07157   -0.21538
 11 O     0.00000   -0.01241    2.20249
 12 O     0.00000   -0.00195    0.00524
 13 Mo    0.00000   -0.01468   -0.00718
 14 Mo    0.00000    0.01391   -0.02253
 15 O    -0.00250    0.00870   -0.00128
 16 O     0.00250    0.00870   -0.00128
 17 O    -0.00000    0.00486    0.02795
 18 O     0.00000   -0.01331    0.00630
 19 Mo   -0.00000    0.11296    0.07398
 20 Mo   -0.00000    0.04990    0.00541
 21 O     0.00144    0.03628    0.07076
 22 O    -0.00144    0.03628    0.07076
 23 O     0.00000   -0.01911   -0.00092
 24 O    -0.00000    0.00563    0.79211
 25 Mo   -0.00000    0.00776   -3.09619
 26 Mo    0.00000   -0.00165    2.34640
 27 O     2.47174   -0.00289   -0.41612
 28 O    -2.47174   -0.00289   -0.41612
 29 O     0.00000   -0.00163    2.41656
 30 O     0.00000   -0.01801   -3.02675
 31 Mo   -0.00000    0.21720    0.01194
 32 Mo    0.00000   -0.18299    0.13842
 33 O     2.66341   -0.03910   -0.19965
 34 O    -2.66341   -0.03910   -0.19965
 35 O    -0.00000    0.08548    2.25294
 36 O     0.00000   -0.00021   -0.00469
 37 Mo   -0.00000    0.02981   -0.03286
 38 Mo    0.00000   -0.00722   -0.03280
 39 O     0.00283    0.00138   -0.00030
 40 O    -0.00283    0.00138   -0.00030
 41 O    -0.00000    0.00271    0.03892
 42 O    -0.00000    0.01724    0.01228
 43 Mo    0.00000   -0.05009   -0.13988
 44 Mo    0.00000   -1.21567   -0.08876
 45 O     0.18999   -0.11885   -0.40627
 46 O    -0.18999   -0.11885   -0.40627
 47 O    -0.00000    0.06222    0.03112
 48 O     0.00000    0.00029    0.83191
 49 Mo    0.00000   -0.03748   -3.07825
 50 Mo    0.00000    0.00062    2.32649
 51 O     2.46072    0.00197   -0.42291
 52 O    -2.46072    0.00197   -0.42291
 53 O     0.00000   -0.01625    2.19911
 54 O    -0.00000    0.01207   -3.00622
 55 Mo    0.00000   -0.00650    0.21608
 56 Mo   -0.00000    0.09711   -1.06923
 57 O     2.54394   -0.04258   -0.23091
 58 O    -2.54394   -0.04258   -0.23091
 59 O     0.00000   -0.15235    2.21814
 60 O     0.00000   -0.00028    0.02888
 61 Mo    0.00000    0.01088    0.00840
 62 Mo    0.00000    0.00077   -0.03436
 63 O     0.00345   -0.00632   -0.00808
 64 O    -0.00345   -0.00632   -0.00808
 65 O     0.00000   -0.05430   -0.01198
 66 O     0.00000   -0.02233    0.03530
 67 Mo    0.00000   -0.08976   -0.15642
 68 Mo   -0.00000    0.18958    0.27153
 69 O    -0.06125   -0.01452    0.21615
 70 O     0.06125   -0.01452    0.21615
 71 O    -0.00000    0.06547    0.06657
 72 N     0.00000   -0.53944   -0.23057
 73 O    -0.00000    1.71500    0.31233

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                   O               
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.192980   24.788179    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.864036   24.771610    ( 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  19:26:25  -3.14   +inf  -628.257664    3      1      
iter:   2  19:29:29  -3.24  -2.92  -628.689532    3      1      
iter:   3  19:32:33  -3.64  -2.27  -628.227921    3      1      
iter:   4  19:35:36  -4.15  -3.51  -628.226481    3      1      
iter:   5  19:38:39  -4.58  -3.97  -628.225694    3      1      
iter:   6  19:41:43  -4.71  -4.00  -628.225510    3      1      
iter:   7  19:44:47  -4.99  -4.17  -628.225781    2      1      
iter:   8  19:47:51  -5.28  -4.32  -628.225824    2      1      
iter:   9  19:50:55  -5.55  -4.47  -628.225963    2      1      
iter:  10  19:53:59  -5.99  -4.38  -628.225458    2      1      
iter:  11  19:57:03  -6.16  -4.20  -628.225907    2      1      
iter:  12  20:00:07  -6.46  -4.35  -628.225721    2      1      
iter:  13  20:03:11  -6.70  -4.76  -628.225696    2      1      
iter:  14  20:06:16  -6.94  -4.80  -628.225704    2      1      
iter:  15  20:09:19  -7.14  -4.76  -628.225699    2      1      
iter:  16  20:12:23  -7.26  -4.84  -628.225894    2      1      
iter:  17  20:15:28  -7.55  -4.62  -628.225659    2      1      

Converged after 17 iterations.

Dipole moment: (-59.246604, -28.135580, -0.848754) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +202.373495
Potential:     -412.085343
External:        +0.000000
XC:            -430.331125
Entropy (-ST):   -1.203098
Local:          +12.418862
--------------------------
Free energy:   -628.827208
Extrapolated:  -628.225659

Fermi level: -5.67218

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.59714    0.07128
  0   316     -5.54586    0.04898
  0   317     -5.52013    0.03986
  0   318     -5.48623    0.02995

  1   315     -5.79696    0.34530
  1   316     -5.79296    0.34219
  1   317     -5.77324    0.32584
  1   318     -5.69974    0.25266



Forces in eV/Ang:
  0 O     0.00000   -0.00850    0.77779
  1 Mo   -0.00000    0.05261   -3.09479
  2 Mo    0.00000   -0.00012    2.35879
  3 O     2.46961    0.00149   -0.41834
  4 O    -2.46961    0.00149   -0.41834
  5 O     0.00000   -0.02528    2.50704
  6 O    -0.00000    0.00134   -3.06510
  7 Mo    0.00000   -0.19777   -0.00281
  8 Mo   -0.00000    0.13416    0.29152
  9 O     2.61514    0.07154   -0.21469
 10 O    -2.61514    0.07154   -0.21469
 11 O     0.00000   -0.01243    2.20297
 12 O     0.00000   -0.00152    0.00532
 13 Mo    0.00000   -0.01538   -0.00649
 14 Mo    0.00000    0.01412   -0.02154
 15 O    -0.00286    0.00870   -0.00083
 16 O     0.00286    0.00870   -0.00083
 17 O    -0.00000    0.00596    0.02755
 18 O     0.00000   -0.01299    0.00628
 19 Mo   -0.00000    0.11294    0.07506
 20 Mo   -0.00000    0.10589    0.00805
 21 O    -0.00033    0.03569    0.08006
 22 O     0.00033    0.03569    0.08006
 23 O     0.00000   -0.01913   -0.00289
 24 O    -0.00000    0.00560    0.79180
 25 Mo   -0.00000    0.00780   -3.09639
 26 Mo    0.00000   -0.00163    2.34625
 27 O     2.47213   -0.00290   -0.41602
 28 O    -2.47213   -0.00290   -0.41602
 29 O     0.00000   -0.00162    2.41712
 30 O     0.00000   -0.01800   -3.02638
 31 Mo   -0.00000    0.21711    0.01273
 32 Mo    0.00000   -0.18315    0.13900
 33 O     2.66363   -0.03906   -0.19893
 34 O    -2.66363   -0.03906   -0.19893
 35 O    -0.00000    0.08541    2.25334
 36 O     0.00000   -0.00001   -0.00419
 37 Mo   -0.00000    0.03005   -0.03034
 38 Mo    0.00000   -0.00746   -0.03126
 39 O     0.00263    0.00143    0.00002
 40 O    -0.00263    0.00143    0.00002
 41 O     0.00000    0.00190    0.03613
 42 O    -0.00000    0.01720    0.01121
 43 Mo    0.00000   -0.05235   -0.13953
 44 Mo    0.00000   -1.21125    0.02345
 45 O     0.17700   -0.11173   -0.40208
 46 O    -0.17700   -0.11173   -0.40208
 47 O    -0.00000    0.06240    0.02976
 48 O     0.00000    0.00029    0.83160
 49 Mo    0.00000   -0.03747   -3.07840
 50 Mo    0.00000    0.00060    2.32631
 51 O     2.46113    0.00195   -0.42278
 52 O    -2.46113    0.00195   -0.42278
 53 O     0.00000   -0.01625    2.19984
 54 O    -0.00000    0.01212   -3.00580
 55 Mo    0.00000   -0.00655    0.21681
 56 Mo   -0.00000    0.09714   -1.06858
 57 O     2.54409   -0.04256   -0.23021
 58 O    -2.54409   -0.04256   -0.23021
 59 O     0.00000   -0.15228    2.21843
 60 O     0.00000   -0.00026    0.02962
 61 Mo    0.00000    0.00998    0.01023
 62 Mo    0.00000    0.00082   -0.03323
 63 O     0.00297   -0.00626   -0.00778
 64 O    -0.00297   -0.00626   -0.00778
 65 O     0.00000   -0.04642   -0.01209
 66 O     0.00000   -0.02190    0.03482
 67 Mo    0.00000   -0.09007   -0.15103
 68 Mo   -0.00000    0.15705    0.27286
 69 O    -0.06128   -0.01561    0.21422
 70 O     0.06128   -0.01561    0.21422
 71 O    -0.00000    0.06466    0.06526
 72 N     0.00000   -0.55021   -0.24247
 73 O    -0.00000    1.73152    0.20312

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                   O               
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.214403   24.788049    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.877696   24.777789    ( 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  20:30:09  -2.97   +inf  -628.318310    3      1      
iter:   2  20:33:15  -2.84  -2.70  -629.565111    3      1      
iter:   3  20:36:19  -3.20  -2.04  -628.244510    4      1      
iter:   4  20:39:23  -3.68  -3.24  -628.238611    3      1      
iter:   5  20:42:27  -4.24  -3.78  -628.237689    3      1      
iter:   6  20:45:29  -4.45  -3.87  -628.236878    2      1      
iter:   7  20:48:31  -4.69  -4.07  -628.237030    2      1      
iter:   8  20:51:34  -5.03  -4.17  -628.236603    2      1      
iter:   9  20:54:37  -5.17  -4.00  -628.237649    2      1      
iter:  10  20:57:40  -5.65  -4.03  -628.237067    2      1      
iter:  11  21:00:44  -5.84  -4.37  -628.237303    2      1      
iter:  12  21:03:47  -6.16  -4.26  -628.237089    2      1      
iter:  13  21:06:51  -6.36  -4.60  -628.237043    2      1      
iter:  14  21:09:54  -6.64  -4.63  -628.237097    2      1      
iter:  15  21:12:57  -6.97  -4.72  -628.236971    2      1      
iter:  16  21:16:02  -7.00  -4.56  -628.237153    2      1      
iter:  17  21:19:05  -7.45  -4.75  -628.237034    2      1      

Converged after 17 iterations.

Dipole moment: (-59.246569, -28.117272, -0.851614) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +202.109785
Potential:     -411.883819
External:        +0.000000
XC:            -430.284168
Entropy (-ST):   -1.202924
Local:          +12.422629
--------------------------
Free energy:   -628.838496
Extrapolated:  -628.237034

Fermi level: -5.67506

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.60013    0.07133
  0   316     -5.54868    0.04896
  0   317     -5.52299    0.03986
  0   318     -5.48910    0.02995

  1   315     -5.79992    0.34536
  1   316     -5.79598    0.34230
  1   317     -5.77616    0.32588
  1   318     -5.70260    0.25264



Forces in eV/Ang:
  0 O     0.00000   -0.00848    0.77800
  1 Mo   -0.00000    0.05256   -3.09567
  2 Mo    0.00000   -0.00014    2.35807
  3 O     2.46916    0.00151   -0.41867
  4 O    -2.46916    0.00151   -0.41867
  5 O     0.00000   -0.02528    2.50664
  6 O    -0.00000    0.00142   -3.06595
  7 Mo    0.00000   -0.19772   -0.00294
  8 Mo   -0.00000    0.13421    0.29172
  9 O     2.61519    0.07153   -0.21480
 10 O    -2.61519    0.07153   -0.21480
 11 O     0.00000   -0.01248    2.20313
 12 O     0.00000   -0.00105    0.00466
 13 Mo    0.00000   -0.01671   -0.00663
 14 Mo    0.00000    0.01432   -0.02153
 15 O    -0.00275    0.00867   -0.00079
 16 O     0.00275    0.00867   -0.00079
 17 O    -0.00000    0.00677    0.02730
 18 O     0.00000   -0.01258    0.00623
 19 Mo   -0.00000    0.11247    0.07692
 20 Mo   -0.00000    0.17035   -0.02208
 21 O    -0.00256    0.03462    0.09041
 22 O     0.00256    0.03462    0.09041
 23 O     0.00000   -0.01936   -0.00383
 24 O    -0.00000    0.00558    0.79199
 25 Mo   -0.00000    0.00785   -3.09727
 26 Mo    0.00000   -0.00159    2.34555
 27 O     2.47171   -0.00291   -0.41635
 28 O    -2.47171   -0.00291   -0.41635
 29 O     0.00000   -0.00169    2.41675
 30 O     0.00000   -0.01796   -3.02718
 31 Mo   -0.00000    0.21704    0.01247
 32 Mo    0.00000   -0.18318    0.13875
 33 O     2.66379   -0.03903   -0.19907
 34 O    -2.66379   -0.03903   -0.19907
 35 O    -0.00000    0.08545    2.25339
 36 O     0.00000    0.00030   -0.00415
 37 Mo   -0.00000    0.03021   -0.02923
 38 Mo    0.00000   -0.00732   -0.03103
 39 O     0.00274    0.00145    0.00017
 40 O    -0.00274    0.00145    0.00017
 41 O     0.00000    0.00159    0.03342
 42 O    -0.00000    0.01739    0.01061
 43 Mo    0.00000   -0.05383   -0.13781
 44 Mo    0.00000   -1.20555    0.16707
 45 O     0.16090   -0.10095   -0.39560
 46 O    -0.16090   -0.10095   -0.39560
 47 O    -0.00000    0.06198    0.02826
 48 O     0.00000    0.00030    0.83183
 49 Mo    0.00000   -0.03745   -3.07925
 50 Mo    0.00000    0.00058    2.32556
 51 O     2.46066    0.00195   -0.42310
 52 O    -2.46066    0.00195   -0.42310
 53 O     0.00000   -0.01622    2.19956
 54 O    -0.00000    0.01208   -3.00652
 55 Mo    0.00000   -0.00661    0.21666
 56 Mo   -0.00000    0.09712   -1.06872
 57 O     2.54417   -0.04254   -0.23031
 58 O    -2.54417   -0.04254   -0.23031
 59 O     0.00000   -0.15228    2.21840
 60 O     0.00000   -0.00025    0.03014
 61 Mo    0.00000    0.00915    0.01147
 62 Mo    0.00000    0.00049   -0.03334
 63 O     0.00288   -0.00608   -0.00780
 64 O    -0.00288   -0.00608   -0.00780
 65 O     0.00000   -0.03730   -0.01264
 66 O     0.00000   -0.02162    0.03433
 67 Mo    0.00000   -0.09051   -0.14447
 68 Mo   -0.00000    0.11848    0.27527
 69 O    -0.06144   -0.01707    0.21128
 70 O     0.06144   -0.01707    0.21128
 71 O    -0.00000    0.06393    0.06427
 72 N     0.00000   -0.60621   -0.20237
 73 O    -0.00000    1.74702    0.03015

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                   O               
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.239317   24.787475    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.895895   24.785443    ( 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  21:32:01  -2.80   +inf  -628.326170    3      1      
iter:   2  21:35:04  -2.85  -2.71  -629.451814    4      1      
iter:   3  21:38:08  -3.24  -2.07  -628.261520    3      1      
iter:   4  21:41:14  -3.67  -3.17  -628.252780    3      1      
iter:   5  21:44:17  -4.19  -3.76  -628.251921    3      1      
iter:   6  21:47:20  -4.37  -3.85  -628.251081    2      1      
iter:   7  21:50:24  -4.64  -4.00  -628.251280    2      1      
iter:   8  21:53:27  -4.90  -4.13  -628.251358    2      1      
iter:   9  21:56:29  -5.15  -4.29  -628.251946    2      1      
iter:  10  21:59:34  -5.59  -4.06  -628.251201    2      1      
iter:  11  22:02:38  -5.82  -4.21  -628.251609    2      1      
iter:  12  22:05:41  -6.15  -4.24  -628.251387    2      1      
iter:  13  22:08:44  -6.37  -4.53  -628.251358    2      1      
iter:  14  22:11:48  -6.59  -4.63  -628.251355    2      1      
iter:  15  22:14:51  -6.83  -4.64  -628.251315    2      1      
iter:  16  22:17:55  -6.97  -4.62  -628.251567    2      1      
iter:  17  22:21:00  -7.31  -4.51  -628.251308    1      1      
iter:  18  22:24:03  -7.11  -4.54  -628.251486    2      1      
iter:  19  22:27:05  -7.54  -4.72  -628.251464    2      1      

Converged after 19 iterations.

Dipole moment: (-59.246553, -28.099796, -0.853906) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +201.816055
Potential:     -411.665214
External:        +0.000000
XC:            -430.228084
Entropy (-ST):   -1.202524
Local:          +12.427041
--------------------------
Free energy:   -628.852725
Extrapolated:  -628.251464

Fermi level: -5.67775

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.60308    0.07146
  0   316     -5.55072    0.04871
  0   317     -5.52566    0.03985
  0   318     -5.49173    0.02993

  1   315     -5.80282    0.34552
  1   316     -5.79949    0.34293
  1   317     -5.77847    0.32554
  1   318     -5.70484    0.25215



Forces in eV/Ang:
  0 O     0.00000   -0.00850    0.77874
  1 Mo   -0.00000    0.05246   -3.09590
  2 Mo    0.00000   -0.00019    2.35764
  3 O     2.46809    0.00148   -0.41875
  4 O    -2.46809    0.00148   -0.41875
  5 O     0.00000   -0.02527    2.50588
  6 O    -0.00000    0.00137   -3.06645
  7 Mo    0.00000   -0.19775   -0.00464
  8 Mo   -0.00000    0.13431    0.29069
  9 O     2.61482    0.07154   -0.21555
 10 O    -2.61482    0.07154   -0.21555
 11 O     0.00000   -0.01248    2.20313
 12 O     0.00000   -0.00034    0.00409
 13 Mo    0.00000   -0.01940   -0.00811
 14 Mo    0.00000    0.01432   -0.02243
 15 O    -0.00176    0.00882   -0.00092
 16 O     0.00176    0.00882   -0.00092
 17 O    -0.00000    0.00723    0.02624
 18 O     0.00000   -0.01233    0.00594
 19 Mo   -0.00000    0.11061    0.07544
 20 Mo   -0.00000    0.26135   -0.06173
 21 O    -0.00551    0.03462    0.10088
 22 O     0.00551    0.03462    0.10088
 23 O     0.00000   -0.01915   -0.00586
 24 O    -0.00000    0.00560    0.79273
 25 Mo   -0.00000    0.00793   -3.09752
 26 Mo    0.00000   -0.00152    2.34518
 27 O     2.47068   -0.00291   -0.41641
 28 O    -2.47068   -0.00291   -0.41641
 29 O     0.00000   -0.00172    2.41599
 30 O     0.00000   -0.01774   -3.02766
 31 Mo   -0.00000    0.21709    0.01090
 32 Mo    0.00000   -0.18312    0.13721
 33 O     2.66349   -0.03901   -0.19976
 34 O    -2.66349   -0.03901   -0.19976
 35 O    -0.00000    0.08554    2.25302
 36 O     0.00000    0.00089   -0.00424
 37 Mo   -0.00000    0.03032   -0.03250
 38 Mo    0.00000   -0.00679   -0.03196
 39 O     0.00352    0.00141    0.00028
 40 O    -0.00352    0.00141    0.00028
 41 O     0.00000    0.00165    0.02958
 42 O    -0.00000    0.01720    0.01095
 43 Mo    0.00000   -0.05470   -0.13709
 44 Mo    0.00000   -1.18066    0.33941
 45 O     0.14266   -0.08784   -0.38901
 46 O    -0.14266   -0.08784   -0.38901
 47 O    -0.00000    0.06084    0.02417
 48 O     0.00000    0.00028    0.83260
 49 Mo    0.00000   -0.03740   -3.07941
 50 Mo    0.00000    0.00056    2.32511
 51 O     2.45955    0.00197   -0.42320
 52 O    -2.45955    0.00197   -0.42320
 53 O     0.00000   -0.01622    2.19870
 54 O    -0.00000    0.01199   -3.00696
 55 Mo    0.00000   -0.00669    0.21501
 56 Mo   -0.00000    0.09700   -1.07042
 57 O     2.54380   -0.04250   -0.23106
 58 O    -2.54380   -0.04250   -0.23106
 59 O     0.00000   -0.15228    2.21795
 60 O     0.00000   -0.00027    0.02978
 61 Mo    0.00000    0.00864    0.01167
 62 Mo    0.00000   -0.00018   -0.03407
 63 O     0.00366   -0.00595   -0.00750
 64 O    -0.00366   -0.00595   -0.00750
 65 O     0.00000   -0.02618   -0.01379
 66 O     0.00000   -0.02111    0.03440
 67 Mo    0.00000   -0.08865   -0.14205
 68 Mo   -0.00000    0.07323    0.27610
 69 O    -0.06102   -0.01906    0.20714
 70 O     0.06102   -0.01906    0.20714
 71 O    -0.00000    0.06259    0.06160
 72 N     0.00000   -0.63747   -0.14740
 73 O    -0.00000    1.69722   -0.15572

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                   O               
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.276549   24.786110    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.925606   24.796790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:40:00  -2.43   +inf  -628.267288    3      1      
iter:   2  22:43:05  -3.22  -3.22  -628.315321    3      1      
iter:   3  22:46:08  -3.62  -2.81  -628.270576    2      1      
iter:   4  22:49:13  -3.97  -3.28  -628.269861    3      1      
iter:   5  22:52:16  -4.17  -3.72  -628.268714    3      1      
iter:   6  22:55:21  -4.23  -3.72  -628.269512    3      1      
iter:   7  22:58:25  -4.52  -3.84  -628.268900    3      1      
iter:   8  23:01:29  -4.81  -4.12  -628.269381    2      1      
iter:   9  23:04:33  -5.22  -4.11  -628.269084    2      1      
iter:  10  23:07:37  -5.48  -4.26  -628.268714    3      1      
iter:  11  23:10:42  -5.82  -3.95  -628.269169    2      1      
iter:  12  23:13:47  -6.04  -4.39  -628.268940    2      1      
iter:  13  23:16:52  -6.36  -4.48  -628.268946    2      1      
iter:  14  23:19:56  -6.42  -4.51  -628.268980    2      1      
iter:  15  23:23:01  -6.91  -4.74  -628.269070    2      1      
iter:  16  23:26:05  -7.03  -4.80  -628.268965    2      1      
iter:  17  23:29:09  -7.33  -4.85  -628.269089    2      1      
iter:  18  23:32:14  -7.70  -4.90  -628.269001    2      1      

Converged after 18 iterations.

Dipole moment: (-59.246495, -28.079370, -0.859246) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +201.339279
Potential:     -411.294654
External:        +0.000000
XC:            -430.145137
Entropy (-ST):   -1.202471
Local:          +12.432746
--------------------------
Free energy:   -628.870236
Extrapolated:  -628.269001

Fermi level: -5.68260

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.60784    0.07141
  0   316     -5.55597    0.04887
  0   317     -5.53046    0.03984
  0   318     -5.49661    0.02994

  1   315     -5.80767    0.34552
  1   316     -5.80419    0.34282
  1   317     -5.78350    0.32570
  1   318     -5.70994    0.25242



Forces in eV/Ang:
  0 O     0.00000   -0.00847    0.77854
  1 Mo   -0.00000    0.05242   -3.09621
  2 Mo    0.00000   -0.00020    2.35838
  3 O     2.46885    0.00153   -0.41877
  4 O    -2.46885    0.00153   -0.41877
  5 O     0.00000   -0.02528    2.50623
  6 O    -0.00000    0.00146   -3.06621
  7 Mo    0.00000   -0.19776   -0.00412
  8 Mo   -0.00000    0.13448    0.29155
  9 O     2.61476    0.07152   -0.21538
 10 O    -2.61476    0.07152   -0.21538
 11 O     0.00000   -0.01254    2.20320
 12 O     0.00000    0.00054    0.00347
 13 Mo    0.00000   -0.02218   -0.00831
 14 Mo    0.00000    0.01458   -0.02200
 15 O    -0.00205    0.00874   -0.00112
 16 O     0.00205    0.00874   -0.00112
 17 O    -0.00000    0.00910    0.02693
 18 O     0.00000   -0.01175    0.00570
 19 Mo   -0.00000    0.11030    0.07477
 20 Mo   -0.00000    0.40295   -0.11828
 21 O    -0.00839    0.03426    0.11483
 22 O     0.00839    0.03426    0.11483
 23 O     0.00000   -0.01846   -0.00811
 24 O    -0.00000    0.00554    0.79248
 25 Mo   -0.00000    0.00801   -3.09778
 26 Mo    0.00000   -0.00148    2.34595
 27 O     2.47146   -0.00294   -0.41642
 28 O    -2.47146   -0.00294   -0.41642
 29 O     0.00000   -0.00175    2.41641
 30 O     0.00000   -0.01775   -3.02732
 31 Mo   -0.00000    0.21699    0.01131
 32 Mo    0.00000   -0.18327    0.13697
 33 O     2.66356   -0.03892   -0.19962
 34 O    -2.66356   -0.03892   -0.19962
 35 O    -0.00000    0.08560    2.25285
 36 O     0.00000    0.00145   -0.00383
 37 Mo   -0.00000    0.03072   -0.02920
 38 Mo    0.00000   -0.00670   -0.03115
 39 O     0.00336    0.00129   -0.00010
 40 O    -0.00336    0.00129   -0.00010
 41 O     0.00000    0.00007    0.02462
 42 O    -0.00000    0.01735    0.00919
 43 Mo    0.00000   -0.05916   -0.13588
 44 Mo    0.00000   -1.12461    0.58581
 45 O     0.11866   -0.06601   -0.38044
 46 O    -0.11866   -0.06601   -0.38044
 47 O    -0.00000    0.06094    0.02133
 48 O     0.00000    0.00030    0.83233
 49 Mo    0.00000   -0.03740   -3.07964
 50 Mo    0.00000    0.00053    2.32576
 51 O     2.46029    0.00195   -0.42321
 52 O    -2.46029    0.00195   -0.42321
 53 O     0.00000   -0.01623    2.19924
 54 O    -0.00000    0.01206   -3.00643
 55 Mo    0.00000   -0.00676    0.21550
 56 Mo   -0.00000    0.09702   -1.07069
 57 O     2.54380   -0.04248   -0.23085
 58 O    -2.54380   -0.04248   -0.23085
 59 O     0.00000   -0.15229    2.21768
 60 O     0.00000   -0.00036    0.03061
 61 Mo    0.00000    0.00731    0.01337
 62 Mo    0.00000   -0.00051   -0.03356
 63 O     0.00287   -0.00550   -0.00804
 64 O    -0.00287   -0.00550   -0.00804
 65 O     0.00000   -0.00941   -0.01426
 66 O     0.00000   -0.02006    0.03299
 67 Mo    0.00000   -0.08891   -0.12930
 68 Mo    0.00000    0.00003    0.27632
 69 O    -0.06124   -0.02133    0.19984
 70 O     0.06124   -0.02133    0.19984
 71 O    -0.00000    0.05926    0.05887
 72 N     0.00000   -0.77991   -0.12189
 73 O    -0.00000    1.64017   -0.50656

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                   O               
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.308144   24.783182    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.951147   24.802948    ( 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  00:02:58  -2.57   +inf  -628.285381    3      1      
iter:   2  00:06:03  -3.35  -3.26  -628.334138    3      1      
iter:   3  00:09:09  -3.74  -2.68  -628.280882    3      1      
iter:   4  00:12:14  -4.06  -3.79  -628.280347    3      1      
iter:   5  00:15:18  -4.20  -3.79  -628.281374    3      1      
iter:   6  00:18:21  -4.46  -3.59  -628.280131    3      1      
iter:   7  00:21:25  -4.75  -4.12  -628.280344    2      1      
iter:   8  00:24:28  -4.96  -4.27  -628.279830    2      1      
iter:   9  00:27:31  -5.32  -4.01  -628.280476    2      1      
iter:  10  00:30:34  -5.67  -4.29  -628.280252    2      1      
iter:  11  00:33:37  -5.92  -4.58  -628.280164    2      1      
iter:  12  00:36:41  -6.10  -4.56  -628.280440    2      1      
iter:  13  00:39:44  -6.45  -4.30  -628.280179    2      1      
iter:  14  00:42:46  -6.75  -4.55  -628.280225    2      1      
iter:  15  00:45:49  -6.89  -4.83  -628.280289    2      1      
iter:  16  00:48:52  -7.16  -4.84  -628.280162    2      1      
iter:  17  00:51:53  -7.40  -4.77  -628.280219    2      1      

Converged after 17 iterations.

Dipole moment: (-59.246420, -28.066591, -0.859743) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +201.432941
Potential:     -411.381760
External:        +0.000000
XC:            -430.160594
Entropy (-ST):   -1.202181
Local:          +12.430284
--------------------------
Free energy:   -628.881310
Extrapolated:  -628.280219

Fermi level: -5.68315

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.60850    0.07146
  0   316     -5.55650    0.04885
  0   317     -5.53102    0.03984
  0   318     -5.49717    0.02994

  1   315     -5.80831    0.34559
  1   316     -5.80495    0.34298
  1   317     -5.78406    0.32571
  1   318     -5.71046    0.25238



Forces in eV/Ang:
  0 O     0.00000   -0.00846    0.77831
  1 Mo   -0.00000    0.05240   -3.09612
  2 Mo    0.00000   -0.00022    2.35830
  3 O     2.46877    0.00158   -0.41843
  4 O    -2.46877    0.00158   -0.41843
  5 O     0.00000   -0.02530    2.50632
  6 O    -0.00000    0.00150   -3.06637
  7 Mo    0.00000   -0.19768   -0.00372
  8 Mo   -0.00000    0.13458    0.29243
  9 O     2.61473    0.07154   -0.21515
 10 O    -2.61473    0.07154   -0.21515
 11 O     0.00000   -0.01258    2.20367
 12 O    -0.00000    0.00132    0.00286
 13 Mo    0.00000   -0.02458   -0.00895
 14 Mo    0.00000    0.01489   -0.02272
 15 O    -0.00197    0.00885   -0.00121
 16 O     0.00197    0.00885   -0.00121
 17 O    -0.00000    0.00988    0.02652
 18 O     0.00000   -0.01117    0.00491
 19 Mo   -0.00000    0.10935    0.07632
 20 Mo   -0.00000    0.50360   -0.22129
 21 O    -0.01054    0.03252    0.12805
 22 O     0.01054    0.03252    0.12805
 23 O     0.00000   -0.01882   -0.00770
 24 O    -0.00000    0.00551    0.79221
 25 Mo   -0.00000    0.00808   -3.09770
 26 Mo    0.00000   -0.00147    2.34591
 27 O     2.47140   -0.00299   -0.41607
 28 O    -2.47140   -0.00299   -0.41607
 29 O     0.00000   -0.00180    2.41658
 30 O     0.00000   -0.01767   -3.02741
 31 Mo   -0.00000    0.21687    0.01162
 32 Mo    0.00000   -0.18338    0.13701
 33 O     2.66363   -0.03888   -0.19936
 34 O    -2.66363   -0.03888   -0.19936
 35 O    -0.00000    0.08559    2.25287
 36 O     0.00000    0.00192   -0.00352
 37 Mo   -0.00000    0.03136   -0.02865
 38 Mo    0.00000   -0.00650   -0.03083
 39 O     0.00343    0.00118   -0.00028
 40 O    -0.00343    0.00118   -0.00028
 41 O     0.00000   -0.00063    0.01866
 42 O    -0.00000    0.01774    0.00831
 43 Mo    0.00000   -0.06142   -0.13425
 44 Mo    0.00000   -1.05784    0.66229
 45 O     0.10490   -0.05109   -0.37404
 46 O    -0.10490   -0.05109   -0.37404
 47 O    -0.00000    0.05998    0.02044
 48 O     0.00000    0.00031    0.83208
 49 Mo    0.00000   -0.03740   -3.07949
 50 Mo    0.00000    0.00054    2.32566
 51 O     2.46021    0.00194   -0.42287
 52 O    -2.46021    0.00194   -0.42287
 53 O     0.00000   -0.01619    2.19940
 54 O    -0.00000    0.01205   -3.00647
 55 Mo    0.00000   -0.00684    0.21581
 56 Mo   -0.00000    0.09701   -1.07044
 57 O     2.54382   -0.04246   -0.23062
 58 O    -2.54382   -0.04246   -0.23062
 59 O     0.00000   -0.15223    2.21765
 60 O     0.00000   -0.00035    0.03096
 61 Mo    0.00000    0.00635    0.01487
 62 Mo    0.00000   -0.00096   -0.03375
 63 O     0.00272   -0.00531   -0.00814
 64 O    -0.00272   -0.00531   -0.00814
 65 O    -0.00000    0.00469   -0.01555
 66 O     0.00000   -0.01957    0.03223
 67 Mo    0.00000   -0.08853   -0.12161
 68 Mo    0.00000   -0.05887    0.27885
 69 O    -0.05863   -0.02112    0.19354
 70 O     0.05863   -0.02112    0.19354
 71 O    -0.00000    0.05781    0.05836
 72 N     0.00000   -0.86849    0.00146
 73 O    -0.00000    1.61223   -0.62235

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                   O               
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.316602   24.781960    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.958107   24.801265    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:22:20  -3.62   +inf  -628.287913    3      1      
iter:   2  01:25:23  -4.32  -3.54  -628.288957    3      1      
iter:   3  01:28:27  -4.63  -3.36  -628.285153    3      1      
iter:   4  01:31:29  -4.96  -3.34  -628.286090    2      1      
iter:   5  01:34:33  -5.05  -3.73  -628.284895    3      1      
iter:   6  01:37:38  -5.17  -4.02  -628.284549    2      1      
iter:   7  01:40:41  -5.67  -4.32  -628.284573    2      1      
iter:   8  01:43:46  -5.85  -4.40  -628.284446    2      1      
iter:   9  01:46:50  -6.00  -4.52  -628.284404    2      1      
iter:  10  01:49:53  -6.41  -4.58  -628.284793    2      1      
iter:  11  01:52:57  -6.55  -4.22  -628.284336    2      1      
iter:  12  01:56:02  -6.57  -4.69  -628.284413    2      1      
iter:  13  01:59:07  -7.01  -5.08  -628.284443    2      1      
iter:  14  02:02:11  -7.26  -4.96  -628.284416    2      1      
iter:  15  02:05:16  -7.53  -5.26  -628.284423    2      1      

Converged after 15 iterations.

Dipole moment: (-59.246354, -28.063316, -0.856317) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +201.885955
Potential:     -411.755362
External:        +0.000000
XC:            -430.237347
Entropy (-ST):   -1.201950
Local:          +12.423306
--------------------------
Free energy:   -628.885398
Extrapolated:  -628.284423

Fermi level: -5.67996

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.60538    0.07150
  0   316     -5.55319    0.04881
  0   317     -5.52784    0.03984
  0   318     -5.49395    0.02993

  1   315     -5.80515    0.34561
  1   316     -5.80194    0.34312
  1   317     -5.78081    0.32565
  1   318     -5.70721    0.25231



Forces in eV/Ang:
  0 O     0.00000   -0.00845    0.77843
  1 Mo   -0.00000    0.05235   -3.09645
  2 Mo    0.00000   -0.00022    2.35808
  3 O     2.46854    0.00155   -0.41875
  4 O    -2.46854    0.00155   -0.41875
  5 O     0.00000   -0.02529    2.50618
  6 O    -0.00000    0.00152   -3.06636
  7 Mo    0.00000   -0.19777   -0.00418
  8 Mo   -0.00000    0.13457    0.29201
  9 O     2.61455    0.07154   -0.21547
 10 O    -2.61455    0.07154   -0.21547
 11 O     0.00000   -0.01260    2.20367
 12 O    -0.00000    0.00152    0.00258
 13 Mo    0.00000   -0.02529   -0.00924
 14 Mo    0.00000    0.01483   -0.02298
 15 O    -0.00181    0.00889   -0.00128
 16 O     0.00181    0.00889   -0.00128
 17 O    -0.00000    0.00997    0.02595
 18 O     0.00000   -0.01105    0.00483
 19 Mo   -0.00000    0.10910    0.07681
 20 Mo   -0.00000    0.52668   -0.27264
 21 O    -0.01153    0.03214    0.13241
 22 O     0.01153    0.03214    0.13241
 23 O     0.00000   -0.01987   -0.00666
 24 O    -0.00000    0.00552    0.79233
 25 Mo   -0.00000    0.00813   -3.09805
 26 Mo    0.00000   -0.00143    2.34570
 27 O     2.47117   -0.00296   -0.41639
 28 O    -2.47117   -0.00296   -0.41639
 29 O     0.00000   -0.00181    2.41647
 30 O     0.00000   -0.01761   -3.02735
 31 Mo   -0.00000    0.21692    0.01106
 32 Mo    0.00000   -0.18333    0.13629
 33 O     2.66350   -0.03885   -0.19965
 34 O    -2.66350   -0.03885   -0.19965
 35 O    -0.00000    0.08566    2.25277
 36 O     0.00000    0.00202   -0.00340
 37 Mo   -0.00000    0.03190   -0.02827
 38 Mo    0.00000   -0.00638   -0.03114
 39 O     0.00356    0.00112   -0.00031
 40 O    -0.00356    0.00112   -0.00031
 41 O     0.00000   -0.00115    0.01576
 42 O    -0.00000    0.01794    0.00888
 43 Mo    0.00000   -0.06185   -0.13583
 44 Mo    0.00000   -1.01795    0.52934
 45 O     0.10485   -0.04879   -0.37457
 46 O    -0.10485   -0.04879   -0.37457
 47 O    -0.00000    0.05893    0.02064
 48 O     0.00000    0.00029    0.83220
 49 Mo    0.00000   -0.03739   -3.07981
 50 Mo    0.00000    0.00049    2.32546
 51 O     2.45994    0.00194   -0.42317
 52 O    -2.45994    0.00194   -0.42317
 53 O     0.00000   -0.01620    2.19932
 54 O    -0.00000    0.01199   -3.00641
 55 Mo    0.00000   -0.00682    0.21530
 56 Mo   -0.00000    0.09694   -1.07114
 57 O     2.54365   -0.04246   -0.23093
 58 O    -2.54365   -0.04246   -0.23093
 59 O     0.00000   -0.15227    2.21754
 60 O     0.00000   -0.00034    0.03104
 61 Mo    0.00000    0.00628    0.01532
 62 Mo    0.00000   -0.00105   -0.03397
 63 O     0.00291   -0.00523   -0.00813
 64 O    -0.00291   -0.00523   -0.00813
 65 O    -0.00000    0.00729   -0.01637
 66 O     0.00000   -0.01972    0.03254
 67 Mo    0.00000   -0.08756   -0.12385
 68 Mo    0.00000   -0.07131    0.28040
 69 O    -0.05551   -0.01862    0.19079
 70 O     0.05551   -0.01862    0.19079
 71 O    -0.00000    0.05840    0.05878
 72 N     0.00000   -0.93055    0.07942
 73 O    -0.00000    1.54058   -0.49371

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                   O               
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.315787   24.782891    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.957649   24.796236    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:30:20  -3.98   +inf  -628.292459    3      1      
iter:   2  02:33:24  -4.02  -3.25  -628.380612    3      1      
iter:   3  02:36:28  -4.41  -2.67  -628.287216    3      1      
iter:   4  02:39:32  -4.77  -3.55  -628.287618    3      1      
iter:   5  02:42:36  -4.98  -3.95  -628.286794    3      1      
iter:   6  02:45:42  -5.19  -4.07  -628.286646    2      1      
iter:   7  02:48:48  -5.57  -4.33  -628.286667    2      1      
iter:   8  02:51:52  -5.81  -4.48  -628.286546    2      1      
iter:   9  02:54:56  -6.16  -4.67  -628.286662    2      1      
iter:  10  02:58:00  -6.27  -4.47  -628.286252    2      1      
iter:  11  03:01:05  -6.43  -4.30  -628.286594    2      1      
iter:  12  03:04:09  -6.64  -4.53  -628.286481    2      1      
iter:  13  03:07:14  -7.15  -5.01  -628.286527    2      1      
iter:  14  03:10:17  -7.41  -4.96  -628.286500    2      1      

Converged after 14 iterations.

Dipole moment: (-59.246316, -28.063141, -0.852634) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +202.307948
Potential:     -412.099044
External:        +0.000000
XC:            -430.311433
Entropy (-ST):   -1.201822
Local:          +12.416940
--------------------------
Free energy:   -628.887411
Extrapolated:  -628.286500

Fermi level: -5.67638

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.60179    0.07150
  0   316     -5.54964    0.04882
  0   317     -5.52427    0.03985
  0   318     -5.49034    0.02993

  1   315     -5.80151    0.34557
  1   316     -5.79835    0.34312
  1   317     -5.77723    0.32566
  1   318     -5.70364    0.25233



Forces in eV/Ang:
  0 O     0.00000   -0.00845    0.77824
  1 Mo   -0.00000    0.05237   -3.09618
  2 Mo    0.00000   -0.00022    2.35813
  3 O     2.46865    0.00156   -0.41879
  4 O    -2.46865    0.00156   -0.41879
  5 O     0.00000   -0.02531    2.50616
  6 O    -0.00000    0.00150   -3.06622
  7 Mo    0.00000   -0.19782   -0.00432
  8 Mo   -0.00000    0.13456    0.29184
  9 O     2.61462    0.07152   -0.21551
 10 O    -2.61462    0.07152   -0.21551
 11 O     0.00000   -0.01261    2.20386
 12 O    -0.00000    0.00139    0.00274
 13 Mo    0.00000   -0.02514   -0.00940
 14 Mo    0.00000    0.01490   -0.02314
 15 O    -0.00184    0.00905   -0.00132
 16 O     0.00184    0.00905   -0.00132
 17 O    -0.00000    0.00993    0.02650
 18 O     0.00000   -0.01112    0.00437
 19 Mo   -0.00000    0.10985    0.07649
 20 Mo   -0.00000    0.52919   -0.22390
 21 O    -0.01239    0.03341    0.13254
 22 O     0.01239    0.03341    0.13254
 23 O     0.00000   -0.01994   -0.00537
 24 O    -0.00000    0.00551    0.79212
 25 Mo   -0.00000    0.00813   -3.09779
 26 Mo    0.00000   -0.00144    2.34577
 27 O     2.47128   -0.00297   -0.41643
 28 O    -2.47128   -0.00297   -0.41643
 29 O     0.00000   -0.00178    2.41651
 30 O     0.00000   -0.01762   -3.02720
 31 Mo   -0.00000    0.21691    0.01087
 32 Mo    0.00000   -0.18332    0.13603
 33 O     2.66358   -0.03884   -0.19968
 34 O    -2.66358   -0.03884   -0.19968
 35 O    -0.00000    0.08566    2.25286
 36 O     0.00000    0.00199   -0.00316
 37 Mo   -0.00000    0.03265   -0.02723
 38 Mo    0.00000   -0.00649   -0.03127
 39 O     0.00342    0.00101   -0.00045
 40 O    -0.00342    0.00101   -0.00045
 41 O     0.00000   -0.00209    0.01344
 42 O    -0.00000    0.01811    0.00937
 43 Mo    0.00000   -0.06268   -0.13751
 44 Mo    0.00000   -0.98093    0.31084
 45 O     0.11002   -0.05607   -0.37816
 46 O    -0.11002   -0.05607   -0.37816
 47 O    -0.00000    0.05862    0.02236
 48 O     0.00000    0.00031    0.83200
 49 Mo    0.00000   -0.03740   -3.07953
 50 Mo    0.00000    0.00051    2.32557
 51 O     2.46006    0.00194   -0.42322
 52 O    -2.46006    0.00194   -0.42322
 53 O     0.00000   -0.01621    2.19927
 54 O    -0.00000    0.01203   -3.00627
 55 Mo    0.00000   -0.00676    0.21513
 56 Mo   -0.00000    0.09692   -1.07135
 57 O     2.54372   -0.04245   -0.23096
 58 O    -2.54372   -0.04245   -0.23096
 59 O     0.00000   -0.15224    2.21758
 60 O     0.00000   -0.00030    0.03111
 61 Mo    0.00000    0.00650    0.01541
 62 Mo    0.00000   -0.00098   -0.03417
 63 O     0.00299   -0.00532   -0.00820
 64 O    -0.00299   -0.00532   -0.00820
 65 O    -0.00000    0.00606   -0.01627
 66 O     0.00000   -0.01973    0.03296
 67 Mo    0.00000   -0.08647   -0.12704
 68 Mo    0.00000   -0.06735    0.28049
 69 O    -0.05282   -0.01519    0.19013
 70 O     0.05282   -0.01519    0.19013
 71 O    -0.00000    0.05848    0.05977
 72 N     0.00000   -0.91433    0.01911
 73 O    -0.00000    1.50148   -0.25589

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                   O               
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.316161   24.783535    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.957055   24.794621    ( 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  03:30:55  -4.94   +inf  -628.286208    3      1      
iter:   2  03:34:01  -5.59  -4.06  -628.285142    3      1      
iter:   3  03:37:05  -5.88  -3.87  -628.286619    2      1      
iter:   4  03:40:09  -6.03  -3.92  -628.285465    2      1      
iter:   5  03:43:13  -6.00  -4.03  -628.285796    3      1      
iter:   6  03:46:16  -6.36  -4.55  -628.285668    2      1      
iter:   7  03:49:20  -6.59  -4.97  -628.285682    2      1      
iter:   8  03:52:24  -6.82  -5.01  -628.285628    2      1      
iter:   9  03:55:28  -7.12  -4.94  -628.285665    2      1      
iter:  10  03:58:32  -7.48  -5.13  -628.285677    2      1      

Converged after 10 iterations.

Dipole moment: (-59.246311, -28.062742, -0.851748) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +202.357217
Potential:     -412.136630
External:        +0.000000
XC:            -430.323072
Entropy (-ST):   -1.201743
Local:          +12.417679
--------------------------
Free energy:   -628.886548
Extrapolated:  -628.285677

Fermi level: -5.67555

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.60104    0.07153
  0   316     -5.54864    0.04876
  0   317     -5.52346    0.03985
  0   318     -5.48948    0.02992

  1   315     -5.80068    0.34557
  1   316     -5.79762    0.34320
  1   317     -5.77633    0.32560
  1   318     -5.70273    0.25225



Forces in eV/Ang:
  0 O     0.00000   -0.00844    0.77857
  1 Mo   -0.00000    0.05234   -3.09592
  2 Mo    0.00000   -0.00020    2.35819
  3 O     2.46850    0.00154   -0.41872
  4 O    -2.46850    0.00154   -0.41872
  5 O     0.00000   -0.02529    2.50600
  6 O    -0.00000    0.00152   -3.06653
  7 Mo    0.00000   -0.19781   -0.00458
  8 Mo   -0.00000    0.13454    0.29152
  9 O     2.61458    0.07155   -0.21569
 10 O    -2.61458    0.07155   -0.21569
 11 O     0.00000   -0.01260    2.20364
 12 O    -0.00000    0.00137    0.00222
 13 Mo    0.00000   -0.02526   -0.00949
 14 Mo    0.00000    0.01494   -0.02335
 15 O    -0.00155    0.00895   -0.00134
 16 O     0.00155    0.00895   -0.00134
 17 O    -0.00000    0.00955    0.02733
 18 O     0.00000   -0.01108    0.00470
 19 Mo   -0.00000    0.11072    0.07630
 20 Mo   -0.00000    0.52893   -0.19805
 21 O    -0.01331    0.03445    0.13272
 22 O     0.01331    0.03445    0.13272
 23 O     0.00000   -0.02034   -0.00566
 24 O    -0.00000    0.00552    0.79245
 25 Mo   -0.00000    0.00814   -3.09753
 26 Mo    0.00000   -0.00144    2.34578
 27 O     2.47111   -0.00294   -0.41636
 28 O    -2.47111   -0.00294   -0.41636
 29 O     0.00000   -0.00181    2.41632
 30 O     0.00000   -0.01760   -3.02753
 31 Mo   -0.00000    0.21693    0.01059
 32 Mo    0.00000   -0.18329    0.13576
 33 O     2.66353   -0.03885   -0.19988
 34 O    -2.66353   -0.03885   -0.19988
 35 O    -0.00000    0.08570    2.25278
 36 O     0.00000    0.00204   -0.00351
 37 Mo   -0.00000    0.03279   -0.02774
 38 Mo    0.00000   -0.00625   -0.03161
 39 O     0.00351    0.00114   -0.00042
 40 O    -0.00351    0.00114   -0.00042
 41 O     0.00000   -0.00193    0.01337
 42 O    -0.00000    0.01817    0.00939
 43 Mo    0.00000   -0.06339   -0.13814
 44 Mo    0.00000   -0.97439    0.27086
 45 O     0.11167   -0.05886   -0.37954
 46 O    -0.11167   -0.05886   -0.37954
 47 O    -0.00000    0.05802    0.02338
 48 O     0.00000    0.00030    0.83233
 49 Mo    0.00000   -0.03739   -3.07929
 50 Mo    0.00000    0.00049    2.32558
 51 O     2.45987    0.00194   -0.42316
 52 O    -2.45987    0.00194   -0.42316
 53 O     0.00000   -0.01620    2.19909
 54 O    -0.00000    0.01197   -3.00664
 55 Mo    0.00000   -0.00679    0.21495
 56 Mo   -0.00000    0.09688   -1.07154
 57 O     2.54367   -0.04247   -0.23115
 58 O    -2.54367   -0.04247   -0.23115
 59 O     0.00000   -0.15229    2.21750
 60 O     0.00000   -0.00023    0.03096
 61 Mo    0.00000    0.00657    0.01540
 62 Mo    0.00000   -0.00125   -0.03462
 63 O     0.00312   -0.00536   -0.00821
 64 O    -0.00312   -0.00536   -0.00821
 65 O    -0.00000    0.00626   -0.01625
 66 O     0.00000   -0.01976    0.03300
 67 Mo    0.00000   -0.08613   -0.12786
 68 Mo    0.00000   -0.06566    0.28096
 69 O    -0.05168   -0.01379    0.18943
 70 O     0.05168   -0.01379    0.18943
 71 O    -0.00000    0.05934    0.05993
 72 N     0.00000   -0.91155   -0.00810
 73 O    -0.00000    1.48895   -0.21390

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                   O               
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.321746   24.783706    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.960009   24.794142    ( 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  04:33:19  -4.19   +inf  -628.285438    3      1      
iter:   2  04:36:22  -4.21  -3.40  -628.348924    3      1      
iter:   3  04:39:28  -4.54  -2.77  -628.285333    3      1      
iter:   4  04:42:32  -5.07  -4.24  -628.285037    2      1      
iter:   5  04:45:36  -5.33  -4.27  -628.284884    3      1      
iter:   6  04:48:41  -5.72  -4.41  -628.285043    2      1      
iter:   7  04:51:45  -6.02  -4.70  -628.285018    2      1      
iter:   8  04:54:49  -6.29  -4.77  -628.285128    2      1      
iter:   9  04:57:53  -6.45  -4.84  -628.284958    2      1      
iter:  10  05:00:59  -6.82  -4.60  -628.285108    2      1      
iter:  11  05:04:03  -7.10  -4.84  -628.285064    2      1      
iter:  12  05:07:07  -7.38  -5.17  -628.285065    2      1      
iter:  13  05:10:11  -7.58  -5.14  -628.285065    2      1      

Converged after 13 iterations.

Dipole moment: (-59.246287, -28.060181, -0.850627) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +202.448988
Potential:     -412.214871
External:        +0.000000
XC:            -430.334993
Entropy (-ST):   -1.201691
Local:          +12.416657
--------------------------
Free energy:   -628.885910
Extrapolated:  -628.285065

Fermi level: -5.67447

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.59996    0.07153
  0   316     -5.54764    0.04879
  0   317     -5.52239    0.03985
  0   318     -5.48841    0.02992

  1   315     -5.79959    0.34556
  1   316     -5.79650    0.34316
  1   317     -5.77530    0.32564
  1   318     -5.70170    0.25229



Forces in eV/Ang:
  0 O     0.00000   -0.00845    0.77845
  1 Mo   -0.00000    0.05236   -3.09596
  2 Mo    0.00000   -0.00021    2.35831
  3 O     2.46856    0.00155   -0.41874
  4 O    -2.46856    0.00155   -0.41874
  5 O     0.00000   -0.02530    2.50610
  6 O    -0.00000    0.00152   -3.06622
  7 Mo    0.00000   -0.19780   -0.00440
  8 Mo   -0.00000    0.13456    0.29166
  9 O     2.61462    0.07156   -0.21559
 10 O    -2.61462    0.07156   -0.21559
 11 O     0.00000   -0.01260    2.20386
 12 O    -0.00000    0.00144    0.00257
 13 Mo    0.00000   -0.02549   -0.00925
 14 Mo    0.00000    0.01504   -0.02283
 15 O    -0.00169    0.00898   -0.00120
 16 O     0.00169    0.00898   -0.00120
 17 O    -0.00000    0.00967    0.02781
 18 O     0.00000   -0.01099    0.00495
 19 Mo   -0.00000    0.11121    0.07584
 20 Mo   -0.00000    0.53960   -0.17537
 21 O    -0.01374    0.03487    0.13454
 22 O     0.01374    0.03487    0.13454
 23 O     0.00000   -0.02050   -0.00585
 24 O    -0.00000    0.00553    0.79234
 25 Mo   -0.00000    0.00814   -3.09756
 26 Mo    0.00000   -0.00145    2.34589
 27 O     2.47118   -0.00296   -0.41638
 28 O    -2.47118   -0.00296   -0.41638
 29 O     0.00000   -0.00179    2.41644
 30 O     0.00000   -0.01765   -3.02726
 31 Mo   -0.00000    0.21688    0.01077
 32 Mo    0.00000   -0.18332    0.13576
 33 O     2.66360   -0.03885   -0.19977
 34 O    -2.66360   -0.03885   -0.19977
 35 O    -0.00000    0.08569    2.25313
 36 O     0.00000    0.00219   -0.00311
 37 Mo   -0.00000    0.03303   -0.02726
 38 Mo    0.00000   -0.00637   -0.03113
 39 O     0.00336    0.00114   -0.00035
 40 O    -0.00336    0.00114   -0.00035
 41 O     0.00000   -0.00235    0.01220
 42 O    -0.00000    0.01813    0.00940
 43 Mo    0.00000   -0.06477   -0.13962
 44 Mo    0.00000   -0.96012    0.20963
 45 O     0.11094   -0.05883   -0.38000
 46 O    -0.11094   -0.05883   -0.38000
 47 O    -0.00000    0.05780    0.02325
 48 O     0.00000    0.00030    0.83222
 49 Mo    0.00000   -0.03741   -3.07934
 50 Mo    0.00000    0.00051    2.32570
 51 O     2.45995    0.00194   -0.42319
 52 O    -2.45995    0.00194   -0.42319
 53 O     0.00000   -0.01620    2.19914
 54 O    -0.00000    0.01203   -3.00636
 55 Mo    0.00000   -0.00677    0.21516
 56 Mo   -0.00000    0.09689   -1.07160
 57 O     2.54370   -0.04246   -0.23105
 58 O    -2.54370   -0.04246   -0.23105
 59 O     0.00000   -0.15228    2.21782
 60 O     0.00000   -0.00028    0.03119
 61 Mo    0.00000    0.00646    0.01599
 62 Mo    0.00000   -0.00120   -0.03421
 63 O     0.00289   -0.00537   -0.00821
 64 O    -0.00289   -0.00537   -0.00821
 65 O    -0.00000    0.00831   -0.01628
 66 O     0.00000   -0.01958    0.03315
 67 Mo    0.00000   -0.08529   -0.12845
 68 Mo    0.00000   -0.07479    0.28215
 69 O    -0.05066   -0.01328    0.18850
 70 O     0.05066   -0.01328    0.18850
 71 O    -0.00000    0.05904    0.05994
 72 N     0.00000   -0.93403   -0.02194
 73 O    -0.00000    1.48865   -0.14408

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                   O               
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.325947   24.783260    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.963015   24.795514    ( 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  05:24:30  -4.32   +inf  -628.284900    3      1      
iter:   2  05:27:34  -5.01  -3.93  -628.288415    3      1      
iter:   3  05:30:38  -5.34  -3.56  -628.285094    2      1      
iter:   4  05:33:42  -5.77  -3.95  -628.285418    2      1      
iter:   5  05:36:45  -5.99  -4.66  -628.285317    2      1      
iter:   6  05:39:48  -6.10  -4.67  -628.285390    2      1      
iter:   7  05:42:51  -6.40  -4.86  -628.285369    2      1      
iter:   8  05:45:54  -6.60  -4.97  -628.285443    2      1      
iter:   9  05:48:57  -6.93  -4.95  -628.285400    2      1      
iter:  10  05:52:01  -7.18  -5.08  -628.285295    2      1      
iter:  11  05:55:05  -7.49  -4.70  -628.285401    2      1      

Converged after 11 iterations.

Dipole moment: (-59.246280, -28.058989, -0.851191) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +202.380772
Potential:     -412.159621
External:        +0.000000
XC:            -430.323346
Entropy (-ST):   -1.201657
Local:          +12.417623
--------------------------
Free energy:   -628.886230
Extrapolated:  -628.285401

Fermi level: -5.67502

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.60052    0.07153
  0   316     -5.54818    0.04878
  0   317     -5.52294    0.03985
  0   318     -5.48897    0.02992

  1   315     -5.80017    0.34558
  1   316     -5.79711    0.34321
  1   317     -5.77585    0.32563
  1   318     -5.70223    0.25226



Forces in eV/Ang:
  0 O     0.00000   -0.00844    0.77846
  1 Mo   -0.00000    0.05235   -3.09605
  2 Mo    0.00000   -0.00022    2.35825
  3 O     2.46845    0.00156   -0.41870
  4 O    -2.46845    0.00156   -0.41870
  5 O     0.00000   -0.02530    2.50611
  6 O    -0.00000    0.00152   -3.06642
  7 Mo    0.00000   -0.19779   -0.00464
  8 Mo   -0.00000    0.13457    0.29167
  9 O     2.61457    0.07156   -0.21580
 10 O    -2.61457    0.07156   -0.21580
 11 O     0.00000   -0.01261    2.20343
 12 O    -0.00000    0.00159    0.00186
 13 Mo    0.00000   -0.02571   -0.00959
 14 Mo    0.00000    0.01507   -0.02323
 15 O    -0.00162    0.00898   -0.00150
 16 O     0.00162    0.00898   -0.00150
 17 O    -0.00000    0.00963    0.02763
 18 O     0.00000   -0.01093    0.00464
 19 Mo   -0.00000    0.11078    0.07593
 20 Mo   -0.00000    0.55343   -0.18982
 21 O    -0.01421    0.03476    0.13628
 22 O     0.01421    0.03476    0.13628
 23 O     0.00000   -0.02086   -0.00586
 24 O    -0.00000    0.00551    0.79234
 25 Mo   -0.00000    0.00815   -3.09765
 26 Mo    0.00000   -0.00145    2.34586
 27 O     2.47108   -0.00297   -0.41633
 28 O    -2.47108   -0.00297   -0.41633
 29 O     0.00000   -0.00182    2.41647
 30 O     0.00000   -0.01761   -3.02740
 31 Mo   -0.00000    0.21687    0.01052
 32 Mo    0.00000   -0.18332    0.13568
 33 O     2.66356   -0.03884   -0.19998
 34 O    -2.66356   -0.03884   -0.19998
 35 O    -0.00000    0.08571    2.25253
 36 O     0.00000    0.00222   -0.00363
 37 Mo   -0.00000    0.03293   -0.02775
 38 Mo    0.00000   -0.00633   -0.03139
 39 O     0.00340    0.00114   -0.00064
 40 O    -0.00340    0.00114   -0.00064
 41 O     0.00000   -0.00209    0.01207
 42 O    -0.00000    0.01826    0.00914
 43 Mo    0.00000   -0.06459   -0.13930
 44 Mo    0.00000   -0.95880    0.25420
 45 O     0.10883   -0.05595   -0.37906
 46 O    -0.10883   -0.05595   -0.37906
 47 O    -0.00000    0.05767    0.02322
 48 O     0.00000    0.00031    0.83223
 49 Mo    0.00000   -0.03740   -3.07939
 50 Mo    0.00000    0.00051    2.32565
 51 O     2.45985    0.00194   -0.42314
 52 O    -2.45985    0.00194   -0.42314
 53 O     0.00000   -0.01619    2.19921
 54 O    -0.00000    0.01201   -3.00650
 55 Mo    0.00000   -0.00678    0.21487
 56 Mo   -0.00000    0.09688   -1.07163
 57 O     2.54366   -0.04247   -0.23127
 58 O    -2.54366   -0.04247   -0.23127
 59 O     0.00000   -0.15229    2.21722
 60 O     0.00000   -0.00026    0.03086
 61 Mo    0.00000    0.00623    0.01593
 62 Mo    0.00000   -0.00127   -0.03456
 63 O     0.00299   -0.00533   -0.00845
 64 O    -0.00299   -0.00533   -0.00845
 65 O    -0.00000    0.01025   -0.01666
 66 O     0.00000   -0.01953    0.03295
 67 Mo    0.00000   -0.08550   -0.12710
 68 Mo    0.00000   -0.08237    0.28278
 69 O    -0.05068   -0.01379    0.18745
 70 O     0.05068   -0.01379    0.18745
 71 O    -0.00000    0.05909    0.05960
 72 N     0.00000   -0.95812    0.01628
 73 O    -0.00000    1.49484   -0.19128

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
            O                      
                   O               
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 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    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 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    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.328756   24.783161    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    3.965237   24.796536    ( 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  06:15:42  -4.62   +inf  -628.285018    3      1      
iter:   2  06:18:46  -4.94  -3.76  -628.296819    3      1      
iter:   3  06:21:50  -5.06  -3.20  -628.285638    2      1      
iter:   4  06:24:55  -5.80  -4.08  -628.285777    2      1      
iter:   5  06:27:59  -6.09  -4.76  -628.285739    2      1      
iter:   6  06:31:04  -6.32  -4.75  -628.285807    2      1      
iter:   7  06:34:09  -6.62  -5.01  -628.285795    2      1      
iter:   8  06:37:15  -6.85  -5.14  -628.285834    2      1      
iter:   9  06:40:19  -7.18  -5.10  -628.285819    2      1      
iter:  10  06:43:23  -7.39  -5.16  -628.285725    2      1      
iter:  11  06:46:26  -7.73  -4.81  -628.285817    2      1      

Converged after 11 iterations.

Dipole moment: (-59.246286, -28.058328, -0.851854) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +202.301716
Potential:     -412.095879
External:        +0.000000
XC:            -430.309774
Entropy (-ST):   -1.201651
Local:          +12.418945
--------------------------
Free energy:   -628.886643
Extrapolated:  -628.285817

Fermi level: -5.67568

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.60118    0.07153
  0   316     -5.54883    0.04878
  0   317     -5.52360    0.03985
  0   318     -5.48963    0.02992

  1   315     -5.80084    0.34559
  1   316     -5.79778    0.34322
  1   317     -5.77650    0.32563
  1   318     -5.70288    0.25227



Forces in eV/Ang:
  0 O     0.00000   -0.00844    0.77843
  1 Mo   -0.00000    0.05235   -3.09597
  2 Mo    0.00000   -0.00022    2.35829
  3 O     2.46853    0.00155   -0.41863
  4 O    -2.46853    0.00155   -0.41863
  5 O     0.00000   -0.02530    2.50618
  6 O    -0.00000    0.00153   -3.06628
  7 Mo    0.00000   -0.19784   -0.00440
  8 Mo   -0.00000    0.13459    0.29187
  9 O     2.61453    0.07155   -0.21563
 10 O    -2.61453    0.07155   -0.21563
 11 O     0.00000   -0.01261    2.20364
 12 O    -0.00000    0.00167    0.00195
 13 Mo    0.00000   -0.02597   -0.00963
 14 Mo    0.00000    0.01506   -0.02324
 15 O    -0.00162    0.00900   -0.00142
 16 O     0.00162    0.00900   -0.00142
 17 O    -0.00000    0.00966    0.02786
 18 O     0.00000   -0.01089    0.00446
 19 Mo   -0.00000    0.11067    0.07623
 20 Mo   -0.00000    0.56665   -0.18568
 21 O    -0.01450    0.03479    0.13743
 22 O     0.01450    0.03479    0.13743
 23 O     0.00000   -0.02079   -0.00584
 24 O    -0.00000    0.00551    0.79231
 25 Mo   -0.00000    0.00815   -3.09757
 26 Mo    0.00000   -0.00143    2.34592
 27 O     2.47116   -0.00296   -0.41626
 28 O    -2.47116   -0.00296   -0.41626
 29 O     0.00000   -0.00182    2.41654
 30 O     0.00000   -0.01759   -3.02725
 31 Mo   -0.00000    0.21692    0.01076
 32 Mo    0.00000   -0.18333    0.13581
 33 O     2.66352   -0.03883   -0.19980
 34 O    -2.66352   -0.03883   -0.19980
 35 O    -0.00000    0.08573    2.25264
 36 O     0.00000    0.00225   -0.00350
 37 Mo   -0.00000    0.03298   -0.02777
 38 Mo    0.00000   -0.00632   -0.03138
 39 O     0.00342    0.00110   -0.00056
 40 O    -0.00342    0.00110   -0.00056
 41 O     0.00000   -0.00212    0.01179
 42 O    -0.00000    0.01835    0.00898
 43 Mo    0.00000   -0.06474   -0.13877
 44 Mo    0.00000   -0.95517    0.28524
 45 O     0.10722   -0.05415   -0.37830
 46 O    -0.10722   -0.05415   -0.37830
 47 O    -0.00000    0.05775    0.02309
 48 O     0.00000    0.00031    0.83220
 49 Mo    0.00000   -0.03740   -3.07930
 50 Mo    0.00000    0.00049    2.32570
 51 O     2.45990    0.00194   -0.42307
 52 O    -2.45990    0.00194   -0.42307
 53 O     0.00000   -0.01619    2.19928
 54 O    -0.00000    0.01199   -3.00636
 55 Mo    0.00000   -0.00679    0.21510
 56 Mo   -0.00000    0.09687   -1.07151
 57 O     2.54362   -0.04247   -0.23110
 58 O    -2.54362   -0.04247   -0.23110
 59 O     0.00000   -0.15230    2.21734
 60 O     0.00000   -0.00026    0.03092
 61 Mo    0.00000    0.00610    0.01598
 62 Mo    0.00000   -0.00128   -0.03456
 63 O     0.00299   -0.00529   -0.00836
 64 O    -0.00299   -0.00529   -0.00836
 65 O    -0.00000    0.01153   -0.01684
 66 O     0.00000   -0.01951    0.03286
 67 Mo    0.00000   -0.08558   -0.12569
 68 Mo    0.00000   -0.08738    0.28360
 69 O    -0.05065   -0.01398    0.18713
 70 O     0.05065   -0.01398    0.18713
 71 O    -0.00000    0.05872    0.05949
 72 N     0.00000   -0.97473    0.03008
 73 O    -0.00000    1.49272   -0.22522

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    69.313    66.394   0.0% |
 Symmetrize density:                         2.920     2.920   0.0% |
Forces:                                   1414.202  1414.202   1.0% |
Hamiltonian:                                74.774     0.007   0.0% |
 Atomic:                                    14.042     0.051   0.0% |
  XC Correction:                            13.990    13.990   0.0% |
 Calculate atomic Hamiltonians:              2.301     2.301   0.0% |
 Communicate:                                3.678     3.678   0.0% |
 Hartree integrate/restrict:                 1.485     1.485   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                   20.388     1.045   0.0% |
  Communicate bwd 0:                         1.212     1.212   0.0% |
  Communicate bwd 1:                         3.138     3.138   0.0% |
  Communicate fwd 0:                         0.622     0.622   0.0% |
  Communicate fwd 1:                         3.060     3.060   0.0% |
  fft:                                       6.122     6.122   0.0% |
  fft2:                                      5.190     5.190   0.0% |
 XC 3D grid:                                32.767    32.767   0.0% |
 vbar:                                       0.104     0.104   0.0% |
LCAO initialization:                        41.529     0.642   0.0% |
 LCAO eigensolver:                          11.613     0.002   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                11.142    11.142   0.0% |
  Orbital Layouts:                           0.418     0.418   0.0% |
  Potential matrix:                          0.019     0.019   0.0% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              27.090    27.090   0.0% |
 Set positions (LCAO WFS):                   2.184     1.497   0.0% |
  Basic WFS set positions:                   0.008     0.008   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     0.002     0.002   0.0% |
  ST tci:                                    0.432     0.432   0.0% |
  mktci:                                     0.245     0.245   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                               98689.834  1706.891   1.2% |
 Davidson:                               94896.285 17927.794  12.6% |----|
  Apply hamiltonian:                     14584.870 14584.870  10.3% |---|
  Subspace diag:                         14605.815     0.109   0.0% |
   calc_h_matrix:                         6565.243  3864.269   2.7% ||
    Apply hamiltonian:                    2700.973  2700.973   1.9% ||
   diagonalize:                            141.003   141.003   0.1% |
   rotate_psi:                            7899.460  7899.460   5.6% |-|
  calc. matrices:                        31554.795 26451.830  18.6% |------|
   Apply hamiltonian:                     5102.966  5102.966   3.6% ||
  diagonalize:                             844.675   844.675   0.6% |
  rotate_psi:                            15378.337 15378.337  10.8% |---|
 Density:                                  281.765     0.021   0.0% |
  Atomic density matrices:                   8.871     8.871   0.0% |
  Mix:                                      29.005    29.005   0.0% |
  Multipole moments:                         0.855     0.855   0.0% |
  Pseudo density:                          243.013   200.726   0.1% |
   Symmetrize density:                      42.287    42.287   0.0% |
 Hamiltonian:                             1231.453     0.110   0.0% |
  Atomic:                                  228.275     0.878   0.0% |
   XC Correction:                          227.397   227.397   0.2% |
  Calculate atomic Hamiltonians:            36.382    36.382   0.0% |
  Communicate:                              67.077    67.077   0.0% |
  Hartree integrate/restrict:               22.224    22.224   0.0% |
  Poisson:                                 342.512    17.685   0.0% |
   Communicate bwd 0:                       21.800    21.800   0.0% |
   Communicate bwd 1:                       50.784    50.784   0.0% |
   Communicate fwd 0:                       10.269    10.269   0.0% |
   Communicate fwd 1:                       50.546    50.546   0.0% |
   fft:                                    103.856   103.856   0.1% |
   fft2:                                    87.572    87.572   0.1% |
  XC 3D grid:                              533.214   533.214   0.4% |
  vbar:                                      1.660     1.660   0.0% |
 Orthonormalize:                           573.440     0.010   0.0% |
  calc_s_matrix:                            83.788    83.788   0.1% |
  inverse-cholesky:                        252.834   252.834   0.2% |
  projections:                               0.003     0.003   0.0% |
  rotate_psi_s:                            236.805   236.805   0.2% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                   41824.021 41824.021  29.4% |-----------|
-------------------------------------------------------------------
Total:                                             142113.706 100.0%

Date: Fri Nov 12 06:52:34 2021
