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

User:   hao@node249.cluster
Date:   Thu May 27 16:58:24 2021
Arch:   x86_64
Pid:    3636
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: -2746472.961551

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: 168.23 MiB
  Calculator: 1182.99 MiB
    Density: 82.61 MiB
      Arrays: 17.70 MiB
      Localized functions: 58.17 MiB
      Mixer: 6.74 MiB
    Hamiltonian: 15.35 MiB
      Arrays: 11.57 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.78 MiB
    Wavefunctions: 1085.03 MiB
      Arrays psit_nG: 522.89 MiB
      Eigensolver: 552.61 MiB
      Projections: 1.62 MiB
      Projectors: 7.91 MiB

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

Number of atoms: 75
Number of atomic orbitals: 516
Number of bands in calculation: 388
Bands to converge: occupied states only
Number of valence electrons: 640

... initialized

Initializing position-dependent things.

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

                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                 N                 
                                   
            O                      
                   O               
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.312711   27.507573    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.276862   28.048202    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.082573   24.638451    ( 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  17:02:39  +0.94   +inf  -772.013357    3      1      
iter:   2  17:05:49  +0.14  -0.93  -730.754647    4      1      
iter:   3  17:09:03  +0.63  -0.99  -1018.636190    37     1      
iter:   4  17:12:16  +0.06  -0.80  -643.756566    4      1      
iter:   5  17:15:26  -0.05  -1.32  -660.072666    33     1      
iter:   6  17:18:39  -0.87  -1.29  -640.844034    37     1      
iter:   7  17:21:49  -1.12  -1.40  -639.589650    4      1      
iter:   8  17:24:59  -1.16  -1.42  -638.899471    4      1      
iter:   9  17:28:09  -1.04  -1.49  -638.395189    3      1      
iter:  10  17:31:17  -1.07  -1.62  -638.833499    4      1      
iter:  11  17:34:29  -1.36  -1.74  -639.262055    3      1      
iter:  12  17:37:42  -1.71  -1.76  -638.373061    3      1      
iter:  13  17:40:56  -1.78  -1.82  -638.370791    4      1      
iter:  14  17:44:10  -1.77  -1.87  -637.454455    4      1      
iter:  15  17:47:24  -1.88  -2.10  -637.498652    3      1      
iter:  16  17:50:38  -2.20  -2.12  -637.524561    3      1      
iter:  17  17:53:51  -2.35  -2.13  -637.869415    4      1      
iter:  18  17:57:02  -2.64  -2.11  -637.552435    4      1      
iter:  19  18:00:14  -2.87  -2.20  -637.462685    4      1      
iter:  20  18:03:26  -2.98  -2.29  -637.465469    3      1      
iter:  21  18:06:34  -2.93  -2.40  -637.474999    3      1      
iter:  22  18:09:45  -3.17  -2.47  -637.461804    3      1      
iter:  23  18:12:54  -3.15  -2.59  -637.501260    3      1      
iter:  24  18:16:07  -3.13  -2.65  -637.473664    3      1      
iter:  25  18:19:22  -3.72  -2.73  -637.458451    3      1      
iter:  26  18:22:44  -3.82  -2.96  -637.455745    3      1      
iter:  27  18:26:05  -4.08  -2.96  -637.455865    3      1      
iter:  28  18:29:21  -4.17  -3.13  -637.455176    3      1      
iter:  29  18:32:36  -4.58  -3.31  -637.454818    2      1      
iter:  30  18:35:50  -4.66  -3.38  -637.457201    2      1      
iter:  31  18:39:06  -5.10  -3.40  -637.453906    3      1      
iter:  32  18:42:25  -5.34  -3.70  -637.454213    3      1      
iter:  33  18:45:44  -5.92  -3.83  -637.454207    2      1      
iter:  34  18:49:01  -5.77  -3.82  -637.453658    2      1      
iter:  35  18:52:19  -5.92  -3.99  -637.454029    2      1      
iter:  36  18:55:35  -6.24  -4.17  -637.453993    2      1      
iter:  37  18:58:49  -6.29  -4.23  -637.454351    2      1      
iter:  38  19:02:03  -6.56  -4.18  -637.454179    2      1      
iter:  39  19:05:13  -6.65  -4.34  -637.454116    2      1      
iter:  40  19:08:25  -6.85  -4.52  -637.454160    2      1      
iter:  41  19:11:41  -6.85  -4.49  -637.453988    2      1      
iter:  42  19:14:53  -6.91  -4.62  -637.454050    2      1      
iter:  43  19:18:01  -7.01  -4.81  -637.454040    2      1      
iter:  44  19:20:59  -7.09  -4.91  -637.454154    2      1      
iter:  45  19:23:58  -7.29  -4.81  -637.454110    2      1      
iter:  46  19:26:45  -7.31  -5.13  -637.454066    2      1      
iter:  47  19:29:35  -7.41  -5.15  -637.454099    2      1      

Converged after 47 iterations.

Dipole moment: (-59.239831, -42.702932, -0.329345) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +213.390944
Potential:     -425.346023
External:        +0.000000
XC:            -437.735400
Entropy (-ST):   -1.244572
Local:          +12.858666
--------------------------
Free energy:   -638.076384
Extrapolated:  -637.454099

Fermi level: -5.17434

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.04521    0.04792
  0   319     -4.99191    0.03087
  0   320     -4.98506    0.02910
  0   321     -4.96262    0.02388

  1   318     -5.29132    0.33916
  1   319     -5.27069    0.32170
  1   320     -5.25141    0.30385
  1   321     -5.19113    0.24084



Forces in eV/Ang:
  0 O    -0.00000    0.00706    0.78179
  1 Mo    0.00000   -0.02426   -3.07112
  2 Mo    0.00000   -0.00341    2.34895
  3 O     2.47272    0.00104   -0.42375
  4 O    -2.47272    0.00104   -0.42375
  5 O     0.00000   -0.01750    2.34299
  6 O    -0.00000    0.00138   -3.02024
  7 Mo    0.00000   -0.18157   -0.17291
  8 Mo   -0.00000    0.05502   -0.15934
  9 O     2.62266    0.01822   -0.24625
 10 O    -2.62266    0.01822   -0.24625
 11 O     0.00000   -0.03298    2.20333
 12 O     0.00000    0.00570    0.02427
 13 Mo    0.00000   -0.15456   -0.03090
 14 Mo    0.00000   -0.00255   -0.02273
 15 O    -0.00256    0.01202    0.01473
 16 O     0.00256    0.01202    0.01473
 17 O     0.00000   -0.10255    0.58726
 18 O     0.00000    0.00169   -0.03026
 19 Mo   -0.00000    0.02652    0.04530
 20 Mo   -0.00000    0.09921   -1.53383
 21 O    -0.11471    0.15369    0.24349
 22 O     0.11471    0.15369    0.24349
 23 O    -0.00000    0.02690   -0.07003
 24 O     0.00000   -0.00315    0.77284
 25 Mo    0.00000   -0.00103   -3.10647
 26 Mo    0.00000   -0.00198    2.35889
 27 O     2.47654   -0.00049   -0.42486
 28 O    -2.47654   -0.00049   -0.42486
 29 O    -0.00000    0.00624    2.32443
 30 O     0.00000   -0.01757   -2.99878
 31 Mo   -0.00000    0.25908   -0.09275
 32 Mo    0.00000   -0.01444    0.02321
 33 O     2.61388   -0.03252   -0.26539
 34 O    -2.61388   -0.03252   -0.26539
 35 O    -0.00000    0.03302    2.21872
 36 O     0.00000   -0.03016    0.04741
 37 Mo   -0.00000    0.17931   -0.07109
 38 Mo    0.00000    0.00666   -0.02604
 39 O     0.00106   -0.00869    0.01140
 40 O    -0.00106   -0.00869    0.01140
 41 O     0.00000   -0.05092   -0.00680
 42 O     0.00000   -0.01323    0.01759
 43 Mo    0.00000   -0.02399    0.09266
 44 Mo    0.00000   -0.06284   -0.24291
 45 O    -0.15601   -0.21308    0.08632
 46 O     0.15601   -0.21308    0.08632
 47 O     0.00000   -0.00454   -0.01274
 48 O     0.00000   -0.00191    0.76642
 49 Mo   -0.00000    0.01658   -3.08963
 50 Mo   -0.00000    0.00418    2.34095
 51 O     2.47123    0.00021   -0.42645
 52 O    -2.47123    0.00021   -0.42645
 53 O    -0.00000    0.01827    2.33749
 54 O    -0.00000    0.00629   -2.99508
 55 Mo    0.00000   -0.02921    0.13038
 56 Mo    0.00000   -0.01441   -0.04254
 57 O     2.60234    0.02489   -0.27632
 58 O    -2.60234    0.02489   -0.27632
 59 O     0.00000   -0.07542    2.42830
 60 O    -0.00000    0.01611    0.04013
 61 Mo   -0.00000    0.01194   -0.03705
 62 Mo    0.00000    0.00177   -0.02391
 63 O    -0.00178    0.00212    0.00234
 64 O     0.00178    0.00212    0.00234
 65 O    -0.00000    0.05059   -0.07928
 66 O    -0.00000    0.01691    0.02360
 67 Mo   -0.00000    0.01460    0.02284
 68 Mo   -0.00000    0.10467    0.12096
 69 O    -0.03346   -0.01906    0.04709
 70 O     0.03346   -0.01906    0.04709
 71 O     0.00000   -0.01826   -0.02343
 72 N    -0.00000    0.05058    0.00464
 73 N     0.00000   -0.03277    0.03861
 74 O    -0.00000    0.05733    0.37383

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                 N                 
                                   
            O                      
                   O               
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.313508   27.507667    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.276477   28.048760    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.083394   24.643792    ( 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  19:54:23  -3.86   +inf  -637.462483    3      1      
iter:   2  19:57:40  -3.99  -3.31  -637.519053    3      1      
iter:   3  20:00:57  -4.45  -2.66  -637.458806    3      1      
iter:   4  20:04:13  -4.71  -3.47  -637.455756    3      1      
iter:   5  20:07:26  -4.97  -3.95  -637.455011    3      1      
iter:   6  20:10:41  -5.05  -3.95  -637.455535    2      1      
iter:   7  20:13:55  -5.57  -4.41  -637.455335    2      1      
iter:   8  20:17:07  -5.85  -4.31  -637.455516    3      1      
iter:   9  20:20:21  -6.00  -4.55  -637.455383    2      1      
iter:  10  20:23:36  -6.11  -4.59  -637.455485    2      1      
iter:  11  20:26:51  -6.37  -4.61  -637.455468    2      1      
iter:  12  20:30:09  -6.76  -4.67  -637.455358    2      1      
iter:  13  20:33:23  -7.02  -4.71  -637.455459    2      1      
iter:  14  20:36:38  -7.40  -5.04  -637.455396    2      1      
iter:  15  20:39:52  -7.67  -4.92  -637.455449    2      1      

Converged after 15 iterations.

Dipole moment: (-59.239876, -42.702616, -0.337570) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.792906
Potential:     -424.848888
External:        +0.000000
XC:            -437.653308
Entropy (-ST):   -1.244630
Local:          +12.876157
--------------------------
Free energy:   -638.077763
Extrapolated:  -637.455449

Fermi level: -5.18202

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05290    0.04792
  0   319     -4.99961    0.03088
  0   320     -4.99260    0.02906
  0   321     -4.97063    0.02394

  1   318     -5.29901    0.33917
  1   319     -5.27844    0.32176
  1   320     -5.25904    0.30381
  1   321     -5.19884    0.24087



Forces in eV/Ang:
  0 O    -0.00000    0.00706    0.78246
  1 Mo    0.00000   -0.02425   -3.07175
  2 Mo    0.00000   -0.00341    2.34916
  3 O     2.47254    0.00104   -0.42420
  4 O    -2.47254    0.00104   -0.42420
  5 O     0.00000   -0.01750    2.34292
  6 O    -0.00000    0.00139   -3.02032
  7 Mo    0.00000   -0.18161   -0.17287
  8 Mo   -0.00000    0.05506   -0.15949
  9 O     2.62268    0.01821   -0.24622
 10 O    -2.62268    0.01821   -0.24622
 11 O     0.00000   -0.03298    2.20339
 12 O     0.00000    0.00604    0.02471
 13 Mo    0.00000   -0.15461   -0.03074
 14 Mo    0.00000   -0.00241   -0.02199
 15 O    -0.00258    0.01196    0.01498
 16 O     0.00258    0.01196    0.01498
 17 O     0.00000   -0.10251    0.58781
 18 O     0.00000    0.00197   -0.02990
 19 Mo   -0.00000    0.02748    0.04753
 20 Mo   -0.00000    0.10083   -1.52915
 21 O    -0.11536    0.15386    0.24301
 22 O     0.11536    0.15386    0.24301
 23 O    -0.00000    0.02630   -0.07411
 24 O     0.00000   -0.00315    0.77356
 25 Mo    0.00000   -0.00108   -3.10710
 26 Mo    0.00000   -0.00197    2.35910
 27 O     2.47641   -0.00049   -0.42532
 28 O    -2.47641   -0.00049   -0.42532
 29 O    -0.00000    0.00624    2.32435
 30 O     0.00000   -0.01759   -2.99886
 31 Mo   -0.00000    0.25915   -0.09268
 32 Mo    0.00000   -0.01444    0.02309
 33 O     2.61389   -0.03250   -0.26537
 34 O    -2.61389   -0.03250   -0.26537
 35 O    -0.00000    0.03297    2.21884
 36 O     0.00000   -0.03020    0.04781
 37 Mo   -0.00000    0.17784   -0.07171
 38 Mo    0.00000    0.00665   -0.02549
 39 O     0.00128   -0.00859    0.01191
 40 O    -0.00128   -0.00859    0.01191
 41 O     0.00000   -0.05064    0.00050
 42 O     0.00000   -0.01297    0.01659
 43 Mo    0.00000   -0.02419    0.09488
 44 Mo    0.00000   -0.06913    0.01255
 45 O    -0.15979   -0.20882    0.08780
 46 O     0.15979   -0.20882    0.08780
 47 O     0.00000   -0.00257   -0.01713
 48 O     0.00000   -0.00191    0.76709
 49 Mo   -0.00000    0.01662   -3.09026
 50 Mo   -0.00000    0.00418    2.34117
 51 O     2.47109    0.00020   -0.42690
 52 O    -2.47109    0.00020   -0.42690
 53 O    -0.00000    0.01827    2.33742
 54 O    -0.00000    0.00630   -2.99514
 55 Mo    0.00000   -0.02924    0.13046
 56 Mo    0.00000   -0.01447   -0.04267
 57 O     2.60233    0.02489   -0.27631
 58 O    -2.60233    0.02489   -0.27631
 59 O     0.00000   -0.07542    2.42839
 60 O    -0.00000    0.01579    0.04056
 61 Mo   -0.00000    0.01318   -0.03735
 62 Mo    0.00000    0.00169   -0.02343
 63 O    -0.00158    0.00203    0.00284
 64 O     0.00158    0.00203    0.00284
 65 O    -0.00000    0.05080   -0.07901
 66 O    -0.00000    0.01644    0.02338
 67 Mo   -0.00000    0.01244    0.02787
 68 Mo   -0.00000    0.10338    0.12366
 69 O    -0.03669   -0.02262    0.04702
 70 O     0.03669   -0.02262    0.04702
 71 O     0.00000   -0.01854   -0.02751
 72 N     0.00000   -0.04461   -0.05333
 73 N    -0.00000    0.06678    0.08881
 74 O    -0.00000    0.08177    0.11369

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                 N                 
                                   
            O                      
                   O               
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.313460   27.507473    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.276736   28.049201    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.083837   24.644956    ( 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  21:13:29  -4.80   +inf  -637.460251    3      1      
iter:   2  21:16:44  -4.16  -3.35  -637.501384    3      1      
iter:   3  21:19:58  -4.52  -2.73  -637.459454    3      1      
iter:   4  21:23:12  -4.91  -3.46  -637.455737    3      1      
iter:   5  21:26:27  -5.46  -4.40  -637.455418    2      1      
iter:   6  21:29:42  -5.69  -4.41  -637.455590    3      1      
iter:   7  21:32:57  -6.20  -4.74  -637.455552    2      1      
iter:   8  21:36:12  -6.36  -4.66  -637.455741    2      1      
iter:   9  21:39:29  -6.70  -4.63  -637.455568    2      1      
iter:  10  21:42:44  -6.93  -4.87  -637.455596    2      1      
iter:  11  21:45:59  -7.10  -5.11  -637.455609    2      1      
iter:  12  21:49:13  -7.39  -5.13  -637.455581    2      1      
iter:  13  21:52:27  -7.64  -5.10  -637.455630    2      1      

Converged after 13 iterations.

Dipole moment: (-59.239910, -42.703516, -0.335392) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.544494
Potential:     -424.644536
External:        +0.000000
XC:            -437.608985
Entropy (-ST):   -1.244622
Local:          +12.875708
--------------------------
Free energy:   -638.077941
Extrapolated:  -637.455630

Fermi level: -5.18035

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05120    0.04791
  0   319     -4.99794    0.03087
  0   320     -4.99088    0.02905
  0   321     -4.96904    0.02396

  1   318     -5.29737    0.33919
  1   319     -5.27676    0.32175
  1   320     -5.25741    0.30384
  1   321     -5.19713    0.24082



Forces in eV/Ang:
  0 O    -0.00000    0.00706    0.78198
  1 Mo    0.00000   -0.02425   -3.07223
  2 Mo    0.00000   -0.00341    2.34815
  3 O     2.47238    0.00104   -0.42429
  4 O    -2.47238    0.00104   -0.42429
  5 O     0.00000   -0.01750    2.34290
  6 O    -0.00000    0.00139   -3.02031
  7 Mo    0.00000   -0.18161   -0.17281
  8 Mo   -0.00000    0.05506   -0.15957
  9 O     2.62267    0.01821   -0.24621
 10 O    -2.62267    0.01821   -0.24621
 11 O     0.00000   -0.03298    2.20339
 12 O     0.00000    0.00607    0.02476
 13 Mo    0.00000   -0.15464   -0.03082
 14 Mo    0.00000   -0.00242   -0.02214
 15 O    -0.00263    0.01195    0.01500
 16 O     0.00263    0.01195    0.01500
 17 O     0.00000   -0.10247    0.58737
 18 O     0.00000    0.00189   -0.03012
 19 Mo   -0.00000    0.02720    0.04913
 20 Mo   -0.00000    0.10008   -1.52656
 21 O    -0.11552    0.15392    0.24391
 22 O     0.11552    0.15392    0.24391
 23 O    -0.00000    0.02653   -0.07149
 24 O     0.00000   -0.00315    0.77308
 25 Mo    0.00000   -0.00108   -3.10758
 26 Mo    0.00000   -0.00197    2.35810
 27 O     2.47625   -0.00050   -0.42541
 28 O    -2.47625   -0.00050   -0.42541
 29 O    -0.00000    0.00623    2.32433
 30 O     0.00000   -0.01758   -2.99886
 31 Mo   -0.00000    0.25916   -0.09264
 32 Mo    0.00000   -0.01445    0.02300
 33 O     2.61388   -0.03249   -0.26537
 34 O    -2.61388   -0.03249   -0.26537
 35 O    -0.00000    0.03298    2.21886
 36 O     0.00000   -0.03019    0.04782
 37 Mo   -0.00000    0.17756   -0.07207
 38 Mo    0.00000    0.00668   -0.02580
 39 O     0.00124   -0.00859    0.01194
 40 O    -0.00124   -0.00859    0.01194
 41 O     0.00000   -0.05052    0.00161
 42 O     0.00000   -0.01294    0.01657
 43 Mo    0.00000   -0.02353    0.09617
 44 Mo    0.00000   -0.06965    0.06106
 45 O    -0.16101   -0.20783    0.08935
 46 O     0.16101   -0.20783    0.08935
 47 O     0.00000   -0.00249   -0.01566
 48 O     0.00000   -0.00191    0.76662
 49 Mo   -0.00000    0.01662   -3.09074
 50 Mo   -0.00000    0.00418    2.34015
 51 O     2.47093    0.00021   -0.42699
 52 O    -2.47093    0.00021   -0.42699
 53 O    -0.00000    0.01827    2.33739
 54 O    -0.00000    0.00629   -2.99514
 55 Mo    0.00000   -0.02924    0.13053
 56 Mo    0.00000   -0.01447   -0.04274
 57 O     2.60233    0.02489   -0.27630
 58 O    -2.60233    0.02489   -0.27630
 59 O     0.00000   -0.07542    2.42843
 60 O    -0.00000    0.01578    0.04060
 61 Mo   -0.00000    0.01340   -0.03763
 62 Mo    0.00000    0.00167   -0.02363
 63 O    -0.00164    0.00205    0.00285
 64 O     0.00164    0.00205    0.00285
 65 O    -0.00000    0.05094   -0.07945
 66 O    -0.00000    0.01655    0.02312
 67 Mo   -0.00000    0.01169    0.02987
 68 Mo   -0.00000    0.10352    0.12601
 69 O    -0.03760   -0.02315    0.04777
 70 O     0.03760   -0.02315    0.04777
 71 O     0.00000   -0.01865   -0.02523
 72 N    -0.00000    0.02024   -0.01181
 73 N     0.00000   -0.00116    0.05251
 74 O    -0.00000    0.08398    0.06312

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                 N                 
                                   
            O                      
                   O               
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.313880   27.507333    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.276846   28.050013    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.085100   24.646127    ( 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  22:30:42  -4.77   +inf  -637.456863    3      1      
iter:   2  22:34:01  -4.64  -3.55  -637.463409    3      1      
iter:   3  22:37:21  -4.84  -3.10  -637.461740    3      1      
iter:   4  22:40:40  -5.33  -3.39  -637.455753    3      1      
iter:   5  22:43:59  -5.71  -4.49  -637.455556    2      1      
iter:   6  22:47:15  -5.92  -4.47  -637.455760    2      1      
iter:   7  22:50:34  -6.55  -4.87  -637.455727    2      1      
iter:   8  22:53:52  -6.69  -4.79  -637.455918    2      1      
iter:   9  22:57:12  -7.13  -4.53  -637.455757    2      1      
iter:  10  23:00:29  -7.36  -4.95  -637.455762    2      1      
iter:  11  23:03:25  -7.48  -5.15  -637.455826    2      1      

Converged after 11 iterations.

Dipole moment: (-59.239914, -42.703403, -0.337691) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.402239
Potential:     -424.532202
External:        +0.000000
XC:            -437.581654
Entropy (-ST):   -1.244594
Local:          +12.878088
--------------------------
Free energy:   -638.078123
Extrapolated:  -637.455826

Fermi level: -5.18256

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05331    0.04788
  0   319     -5.00012    0.03087
  0   320     -4.99311    0.02905
  0   321     -4.97137    0.02399

  1   318     -5.29960    0.33921
  1   319     -5.27892    0.32171
  1   320     -5.25969    0.30391
  1   321     -5.19925    0.24073



Forces in eV/Ang:
  0 O    -0.00000    0.00707    0.78226
  1 Mo    0.00000   -0.02423   -3.07224
  2 Mo    0.00000   -0.00341    2.34828
  3 O     2.47213    0.00104   -0.42432
  4 O    -2.47213    0.00104   -0.42432
  5 O     0.00000   -0.01748    2.34282
  6 O    -0.00000    0.00139   -3.02041
  7 Mo    0.00000   -0.18163   -0.17301
  8 Mo   -0.00000    0.05504   -0.15991
  9 O     2.62264    0.01821   -0.24625
 10 O    -2.62264    0.01821   -0.24625
 11 O     0.00000   -0.03298    2.20347
 12 O     0.00000    0.00610    0.02483
 13 Mo    0.00000   -0.15469   -0.03066
 14 Mo    0.00000   -0.00244   -0.02192
 15 O    -0.00265    0.01194    0.01492
 16 O     0.00265    0.01194    0.01492
 17 O     0.00000   -0.10226    0.58740
 18 O     0.00000    0.00199   -0.03017
 19 Mo   -0.00000    0.02715    0.04851
 20 Mo   -0.00000    0.10013   -1.52690
 21 O    -0.11570    0.15401    0.24351
 22 O     0.11570    0.15401    0.24351
 23 O    -0.00000    0.02660   -0.07268
 24 O     0.00000   -0.00315    0.77338
 25 Mo    0.00000   -0.00109   -3.10758
 26 Mo    0.00000   -0.00198    2.35823
 27 O     2.47601   -0.00050   -0.42543
 28 O    -2.47601   -0.00050   -0.42543
 29 O    -0.00000    0.00624    2.32427
 30 O     0.00000   -0.01755   -2.99898
 31 Mo   -0.00000    0.25917   -0.09286
 32 Mo    0.00000   -0.01443    0.02270
 33 O     2.61385   -0.03249   -0.26541
 34 O    -2.61385   -0.03249   -0.26541
 35 O    -0.00000    0.03299    2.21889
 36 O     0.00000   -0.03017    0.04787
 37 Mo   -0.00000    0.17713   -0.07211
 38 Mo    0.00000    0.00665   -0.02572
 39 O     0.00127   -0.00858    0.01199
 40 O    -0.00127   -0.00858    0.01199
 41 O     0.00000   -0.05009    0.00377
 42 O     0.00000   -0.01305    0.01651
 43 Mo    0.00000   -0.02322    0.09560
 44 Mo    0.00000   -0.07081    0.10883
 45 O    -0.16242   -0.20651    0.09070
 46 O     0.16242   -0.20651    0.09070
 47 O     0.00000   -0.00242   -0.01720
 48 O     0.00000   -0.00192    0.76691
 49 Mo   -0.00000    0.01662   -3.09075
 50 Mo   -0.00000    0.00418    2.34030
 51 O     2.47069    0.00021   -0.42702
 52 O    -2.47069    0.00021   -0.42702
 53 O    -0.00000    0.01826    2.33731
 54 O    -0.00000    0.00627   -2.99525
 55 Mo    0.00000   -0.02923    0.13031
 56 Mo    0.00000   -0.01449   -0.04302
 57 O     2.60230    0.02490   -0.27633
 58 O    -2.60230    0.02490   -0.27633
 59 O     0.00000   -0.07542    2.42853
 60 O    -0.00000    0.01581    0.04068
 61 Mo   -0.00000    0.01360   -0.03741
 62 Mo    0.00000    0.00172   -0.02348
 63 O    -0.00158    0.00205    0.00292
 64 O     0.00158    0.00205    0.00292
 65 O    -0.00000    0.05112   -0.07950
 66 O    -0.00000    0.01659    0.02298
 67 Mo   -0.00000    0.01133    0.02943
 68 Mo   -0.00000    0.10241    0.12549
 69 O    -0.03793   -0.02390    0.04702
 70 O     0.03793   -0.02390    0.04702
 71 O     0.00000   -0.01871   -0.02653
 72 N    -0.00000    0.04700   -0.00196
 73 N     0.00000   -0.02680    0.03310
 74 O    -0.00000    0.09297    0.01196

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                 N                 
                                   
            O                      
                   O               
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.316119   27.506882    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.276919   28.053219    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.090708   24.650342    ( 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  23:19:51  -3.71   +inf  -637.459939    3      1      
iter:   2  23:23:07  -4.10  -3.30  -637.475377    3      1      
iter:   3  23:26:28  -4.37  -2.94  -637.471683    3      1      
iter:   4  23:29:44  -4.81  -3.11  -637.455837    3      1      
iter:   5  23:32:55  -4.99  -3.90  -637.455410    3      1      
iter:   6  23:36:08  -5.08  -3.99  -637.455910    3      1      
iter:   7  23:39:23  -5.69  -4.40  -637.455779    2      1      
iter:   8  23:42:38  -5.94  -4.33  -637.456080    3      1      
iter:   9  23:45:54  -6.21  -4.34  -637.455806    2      1      
iter:  10  23:49:10  -6.32  -4.31  -637.455867    2      1      
iter:  11  23:52:14  -6.39  -4.65  -637.456096    2      1      
iter:  12  23:55:15  -6.59  -4.54  -637.455884    2      1      
iter:  13  23:58:15  -6.93  -4.90  -637.455915    2      1      
iter:  14  00:01:05  -7.27  -5.10  -637.455895    2      1      
iter:  15  00:03:52  -7.49  -5.08  -637.455971    2      1      

Converged after 15 iterations.

Dipole moment: (-59.239923, -42.703888, -0.343455) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +211.920242
Potential:     -424.136039
External:        +0.000000
XC:            -437.502382
Entropy (-ST):   -1.244621
Local:          +12.884519
--------------------------
Free energy:   -638.078282
Extrapolated:  -637.455971

Fermi level: -5.18802

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05860    0.04781
  0   319     -5.00552    0.03085
  0   320     -4.99880    0.02911
  0   321     -4.97733    0.02410

  1   318     -5.30502    0.33918
  1   319     -5.28416    0.32151
  1   320     -5.26528    0.30403
  1   321     -5.20457    0.24056



Forces in eV/Ang:
  0 O    -0.00000    0.00705    0.78289
  1 Mo    0.00000   -0.02418   -3.07191
  2 Mo    0.00000   -0.00342    2.34895
  3 O     2.47188    0.00104   -0.42413
  4 O    -2.47188    0.00104   -0.42413
  5 O     0.00000   -0.01746    2.34271
  6 O    -0.00000    0.00138   -3.02023
  7 Mo    0.00000   -0.18164   -0.17326
  8 Mo   -0.00000    0.05505   -0.16029
  9 O     2.62240    0.01823   -0.24641
 10 O    -2.62240    0.01823   -0.24641
 11 O     0.00000   -0.03295    2.20314
 12 O     0.00000    0.00645    0.02474
 13 Mo    0.00000   -0.15492   -0.03170
 14 Mo    0.00000   -0.00235   -0.02299
 15 O    -0.00266    0.01191    0.01442
 16 O     0.00266    0.01191    0.01442
 17 O     0.00000   -0.10153    0.58807
 18 O    -0.00000    0.00215   -0.03072
 19 Mo   -0.00000    0.02687    0.04874
 20 Mo   -0.00000    0.10009   -1.52523
 21 O    -0.11576    0.15406    0.24177
 22 O     0.11576    0.15406    0.24177
 23 O    -0.00000    0.02578   -0.07503
 24 O     0.00000   -0.00314    0.77404
 25 Mo    0.00000   -0.00113   -3.10720
 26 Mo    0.00000   -0.00198    2.35890
 27 O     2.47579   -0.00051   -0.42525
 28 O    -2.47579   -0.00051   -0.42525
 29 O    -0.00000    0.00623    2.32420
 30 O     0.00000   -0.01753   -2.99880
 31 Mo   -0.00000    0.25920   -0.09311
 32 Mo    0.00000   -0.01440    0.02234
 33 O     2.61356   -0.03249   -0.26553
 34 O    -2.61356   -0.03249   -0.26553
 35 O    -0.00000    0.03297    2.21851
 36 O     0.00000   -0.03020    0.04790
 37 Mo   -0.00000    0.17513   -0.07431
 38 Mo    0.00000    0.00664   -0.02726
 39 O     0.00138   -0.00847    0.01178
 40 O    -0.00138   -0.00847    0.01178
 41 O     0.00000   -0.04853    0.00960
 42 O     0.00000   -0.01313    0.01647
 43 Mo    0.00000   -0.02253    0.09549
 44 Mo    0.00000   -0.06909    0.31106
 45 O    -0.16696   -0.20165    0.09226
 46 O     0.16696   -0.20165    0.09226
 47 O     0.00000   -0.00217   -0.02051
 48 O     0.00000   -0.00191    0.76758
 49 Mo   -0.00000    0.01661   -3.09042
 50 Mo   -0.00000    0.00419    2.34097
 51 O     2.47046    0.00022   -0.42683
 52 O    -2.47046    0.00022   -0.42683
 53 O    -0.00000    0.01824    2.33715
 54 O    -0.00000    0.00627   -2.99506
 55 Mo    0.00000   -0.02924    0.13004
 56 Mo    0.00000   -0.01457   -0.04330
 57 O     2.60205    0.02491   -0.27647
 58 O    -2.60205    0.02491   -0.27647
 59 O     0.00000   -0.07542    2.42819
 60 O    -0.00000    0.01576    0.04044
 61 Mo   -0.00000    0.01436   -0.03843
 62 Mo    0.00000    0.00168   -0.02472
 63 O    -0.00139    0.00196    0.00263
 64 O     0.00139    0.00196    0.00263
 65 O    -0.00000    0.05219   -0.07975
 66 O    -0.00000    0.01682    0.02284
 67 Mo   -0.00000    0.01018    0.03173
 68 Mo   -0.00000    0.09817    0.12440
 69 O    -0.03737   -0.02472    0.04134
 70 O     0.03737   -0.02472    0.04134
 71 O     0.00000   -0.01850   -0.02965
 72 N    -0.00000    0.04737   -0.00633
 73 N     0.00000   -0.00682    0.00273
 74 O    -0.00000    0.06481   -0.21366

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                 N                 
                                   
            O                      
                   O               
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.317976   27.506319    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.277250   28.055720    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.095423   24.650320    ( 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  00:13:19  -3.98   +inf  -637.480887    3      1      
iter:   2  00:16:38  -3.13  -2.84  -638.302952    3      1      
iter:   3  00:19:58  -3.48  -2.17  -637.458573    3      1      
iter:   4  00:23:12  -4.23  -3.60  -637.456791    3      1      
iter:   5  00:26:24  -4.62  -4.08  -637.456506    2      1      
iter:   6  00:29:41  -4.96  -4.28  -637.456296    2      1      
iter:   7  00:32:59  -5.24  -4.58  -637.456170    2      1      
iter:   8  00:36:17  -5.59  -4.70  -637.456185    2      1      
iter:   9  00:39:32  -5.98  -4.83  -637.456359    2      1      
iter:  10  00:42:48  -6.15  -4.67  -637.456071    2      1      
iter:  11  00:45:51  -6.52  -4.56  -637.456215    2      1      
iter:  12  00:48:48  -6.77  -4.99  -637.456246    2      1      
iter:  13  00:51:45  -7.02  -5.04  -637.456209    2      1      
iter:  14  00:54:37  -7.33  -4.98  -637.456221    2      1      
iter:  15  00:57:27  -7.60  -5.22  -637.456249    2      1      

Converged after 15 iterations.

Dipole moment: (-59.239939, -42.704675, -0.343334) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +211.915629
Potential:     -424.133704
External:        +0.000000
XC:            -437.498457
Entropy (-ST):   -1.244710
Local:          +12.882637
--------------------------
Free energy:   -638.078605
Extrapolated:  -637.456249

Fermi level: -5.18791

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05871    0.04789
  0   319     -5.00541    0.03085
  0   320     -4.99852    0.02907
  0   321     -4.97720    0.02409

  1   318     -5.30486    0.33914
  1   319     -5.28422    0.32167
  1   320     -5.26496    0.30384
  1   321     -5.20467    0.24080



Forces in eV/Ang:
  0 O    -0.00000    0.00707    0.78229
  1 Mo    0.00000   -0.02415   -3.07232
  2 Mo    0.00000   -0.00340    2.34895
  3 O     2.47245    0.00103   -0.42404
  4 O    -2.47245    0.00103   -0.42404
  5 O     0.00000   -0.01746    2.34253
  6 O    -0.00000    0.00138   -3.02012
  7 Mo    0.00000   -0.18165   -0.17311
  8 Mo   -0.00000    0.05505   -0.16034
  9 O     2.62265    0.01822   -0.24634
 10 O    -2.62265    0.01822   -0.24634
 11 O     0.00000   -0.03295    2.20315
 12 O     0.00000    0.00651    0.02496
 13 Mo    0.00000   -0.15499   -0.03072
 14 Mo    0.00000   -0.00240   -0.02226
 15 O    -0.00273    0.01184    0.01474
 16 O     0.00273    0.01184    0.01474
 17 O     0.00000   -0.10054    0.58856
 18 O    -0.00000    0.00212   -0.03061
 19 Mo   -0.00000    0.02690    0.04994
 20 Mo   -0.00000    0.09759   -1.52350
 21 O    -0.11637    0.15385    0.24270
 22 O     0.11637    0.15385    0.24270
 23 O    -0.00000    0.02576   -0.07476
 24 O     0.00000   -0.00313    0.77346
 25 Mo    0.00000   -0.00112   -3.10758
 26 Mo    0.00000   -0.00196    2.35888
 27 O     2.47633   -0.00047   -0.42517
 28 O    -2.47633   -0.00047   -0.42517
 29 O    -0.00000    0.00627    2.32418
 30 O     0.00000   -0.01756   -2.99866
 31 Mo   -0.00000    0.25924   -0.09292
 32 Mo    0.00000   -0.01436    0.02255
 33 O     2.61378   -0.03246   -0.26550
 34 O    -2.61378   -0.03246   -0.26550
 35 O    -0.00000    0.03292    2.21887
 36 O     0.00000   -0.03017    0.04801
 37 Mo   -0.00000    0.17481   -0.07386
 38 Mo    0.00000    0.00657   -0.02622
 39 O     0.00123   -0.00845    0.01198
 40 O    -0.00123   -0.00845    0.01198
 41 O     0.00000   -0.04733    0.00884
 42 O     0.00000   -0.01308    0.01579
 43 Mo    0.00000   -0.02271    0.09596
 44 Mo    0.00000   -0.05999    0.29665
 45 O    -0.16889   -0.20059    0.09575
 46 O     0.16889   -0.20059    0.09575
 47 O     0.00000   -0.00208   -0.02024
 48 O     0.00000   -0.00195    0.76701
 49 Mo   -0.00000    0.01658   -3.09081
 50 Mo   -0.00000    0.00416    2.34097
 51 O     2.47098    0.00020   -0.42674
 52 O    -2.47098    0.00020   -0.42674
 53 O    -0.00000    0.01822    2.33700
 54 O    -0.00000    0.00629   -2.99493
 55 Mo    0.00000   -0.02926    0.13026
 56 Mo    0.00000   -0.01460   -0.04335
 57 O     2.60227    0.02490   -0.27643
 58 O    -2.60227    0.02490   -0.27643
 59 O     0.00000   -0.07539    2.42869
 60 O    -0.00000    0.01596    0.04057
 61 Mo   -0.00000    0.01366   -0.03714
 62 Mo    0.00000    0.00185   -0.02373
 63 O    -0.00167    0.00208    0.00274
 64 O     0.00167    0.00208    0.00274
 65 O    -0.00000    0.05264   -0.07949
 66 O    -0.00000    0.01693    0.02248
 67 Mo   -0.00000    0.01115    0.03343
 68 Mo   -0.00000    0.09539    0.12445
 69 O    -0.03554   -0.02274    0.03934
 70 O     0.03554   -0.02274    0.03934
 71 O     0.00000   -0.01939   -0.02923
 72 N    -0.00000    0.07398    0.01185
 73 N     0.00000   -0.02919   -0.04088
 74 O    -0.00000    0.04330   -0.20283

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
                                   
            O                      
                   O               
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.327306   27.504659    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.277504   28.064143    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.114768   24.647191    ( 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  01:05:16  -2.86   +inf  -637.487170    4      1      
iter:   2  01:08:37  -3.08  -2.86  -638.148916    3      1      
iter:   3  01:11:59  -3.48  -2.21  -637.457017    3      1      
iter:   4  01:15:22  -4.03  -3.37  -637.458458    3      1      
iter:   5  01:18:42  -4.35  -3.67  -637.456419    3      1      
iter:   6  01:22:02  -4.54  -3.69  -637.456481    3      1      
iter:   7  01:25:20  -4.90  -3.86  -637.456280    3      1      
iter:   8  01:28:38  -5.05  -4.03  -637.456117    3      1      
iter:   9  01:32:04  -5.10  -4.18  -637.455438    3      1      
iter:  10  01:35:25  -5.86  -3.95  -637.456095    2      1      
iter:  11  01:38:47  -6.05  -4.22  -637.455664    3      1      
iter:  12  01:42:09  -6.11  -4.35  -637.455811    2      1      
iter:  13  01:45:31  -6.43  -4.40  -637.455821    2      1      
iter:  14  01:48:53  -6.80  -4.60  -637.455878    2      1      
iter:  15  01:52:18  -6.86  -4.72  -637.455959    2      1      
iter:  16  01:55:38  -6.89  -4.70  -637.455550    2      1      
iter:  17  01:58:36  -7.16  -4.32  -637.455838    2      1      
iter:  18  02:01:15  -7.58  -5.12  -637.455848    2      1      

Converged after 18 iterations.

Dipole moment: (-59.239913, -42.707405, -0.340040) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.715018
Potential:     -424.776964
External:        +0.000000
XC:            -437.650911
Entropy (-ST):   -1.244730
Local:          +12.879374
--------------------------
Free energy:   -638.078214
Extrapolated:  -637.455848

Fermi level: -5.18463

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05544    0.04789
  0   319     -5.00203    0.03083
  0   320     -4.99554    0.02914
  0   321     -4.97424    0.02416

  1   318     -5.30151    0.33908
  1   319     -5.28088    0.32161
  1   320     -5.26163    0.30379
  1   321     -5.20138    0.24079



Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.78198
  1 Mo    0.00000   -0.02404   -3.07242
  2 Mo    0.00000   -0.00340    2.34814
  3 O     2.47246    0.00102   -0.42446
  4 O    -2.47246    0.00102   -0.42446
  5 O     0.00000   -0.01749    2.34277
  6 O    -0.00000    0.00136   -3.01987
  7 Mo    0.00000   -0.18156   -0.17333
  8 Mo   -0.00000    0.05491   -0.16004
  9 O     2.62237    0.01827   -0.24642
 10 O    -2.62237    0.01827   -0.24642
 11 O     0.00000   -0.03287    2.20250
 12 O     0.00000    0.00682    0.02434
 13 Mo    0.00000   -0.15573   -0.03166
 14 Mo    0.00000   -0.00243   -0.02335
 15 O    -0.00266    0.01183    0.01408
 16 O     0.00266    0.01183    0.01408
 17 O     0.00000   -0.09633    0.58848
 18 O    -0.00000    0.00249   -0.03147
 19 Mo   -0.00000    0.02607    0.05166
 20 Mo   -0.00000    0.09036   -1.51869
 21 O    -0.11702    0.15347    0.24421
 22 O     0.11702    0.15347    0.24421
 23 O    -0.00000    0.02522   -0.07082
 24 O     0.00000   -0.00309    0.77318
 25 Mo    0.00000   -0.00114   -3.10763
 26 Mo    0.00000   -0.00197    2.35803
 27 O     2.47634   -0.00045   -0.42561
 28 O    -2.47634   -0.00045   -0.42561
 29 O    -0.00000    0.00628    2.32417
 30 O     0.00000   -0.01758   -2.99843
 31 Mo   -0.00000    0.25920   -0.09300
 32 Mo    0.00000   -0.01420    0.02283
 33 O     2.61344   -0.03246   -0.26554
 34 O    -2.61344   -0.03246   -0.26554
 35 O    -0.00000    0.03289    2.21795
 36 O     0.00000   -0.03011    0.04736
 37 Mo   -0.00000    0.17373   -0.07595
 38 Mo    0.00000    0.00657   -0.02697
 39 O     0.00096   -0.00842    0.01150
 40 O    -0.00096   -0.00842    0.01150
 41 O     0.00000   -0.04237    0.00300
 42 O     0.00000   -0.01357    0.01563
 43 Mo    0.00000   -0.02161    0.09644
 44 Mo    0.00000   -0.02303    0.15148
 45 O    -0.17345   -0.19812    0.10558
 46 O     0.17345   -0.19812    0.10558
 47 O     0.00000   -0.00453   -0.01539
 48 O     0.00000   -0.00194    0.76680
 49 Mo   -0.00000    0.01650   -3.09099
 50 Mo   -0.00000    0.00414    2.34011
 51 O     2.47098    0.00019   -0.42718
 52 O    -2.47098    0.00019   -0.42718
 53 O    -0.00000    0.01821    2.33712
 54 O    -0.00000    0.00627   -2.99469
 55 Mo    0.00000   -0.02927    0.12997
 56 Mo    0.00000   -0.01464   -0.04284
 57 O     2.60202    0.02492   -0.27646
 58 O    -2.60202    0.02492   -0.27646
 59 O     0.00000   -0.07541    2.42792
 60 O    -0.00000    0.01666    0.03965
 61 Mo   -0.00000    0.01067   -0.03595
 62 Mo    0.00000    0.00186   -0.02475
 63 O    -0.00175    0.00221    0.00174
 64 O     0.00175    0.00221    0.00174
 65 O    -0.00000    0.05468   -0.08230
 66 O    -0.00000    0.01791    0.02172
 67 Mo   -0.00000    0.01463    0.03726
 68 Mo   -0.00000    0.08186    0.12720
 69 O    -0.02502   -0.01322    0.02936
 70 O     0.02502   -0.01322    0.02936
 71 O     0.00000   -0.02127   -0.02699
 72 N     0.00000   -0.26600   -0.16654
 73 N    -0.00000    0.29577    0.13158
 74 O     0.00000   -0.06309   -0.03731

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
                                   
            O                      
                   O               
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.326256   27.503735    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.279277   28.064257    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.114374   24.645693    ( 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  02:15:42  -4.31   +inf  -637.456112    4      1      
iter:   2  02:19:03  -4.33  -3.40  -637.508387    3      1      
iter:   3  02:22:25  -4.53  -2.81  -637.457381    3      1      
iter:   4  02:25:47  -5.20  -3.80  -637.457301    3      1      
iter:   5  02:29:10  -5.37  -3.93  -637.456518    3      1      
iter:   6  02:32:32  -5.32  -4.10  -637.456653    3      1      
iter:   7  02:35:54  -5.45  -4.25  -637.456025    3      1      
iter:   8  02:39:15  -5.72  -4.13  -637.456218    3      1      
iter:   9  02:42:36  -6.11  -4.50  -637.456186    2      1      
iter:  10  02:45:54  -6.32  -4.58  -637.456137    3      1      
iter:  11  02:49:03  -6.66  -4.47  -637.456241    2      1      
iter:  12  02:52:11  -7.24  -4.73  -637.456181    2      1      
iter:  13  02:55:17  -7.28  -4.80  -637.456288    2      1      
iter:  14  02:58:14  -7.42  -4.83  -637.456201    2      1      

Converged after 14 iterations.

Dipole moment: (-59.239890, -42.709033, -0.331062) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.411176
Potential:     -424.538198
External:        +0.000000
XC:            -437.582373
Entropy (-ST):   -1.244777
Local:          +12.875583
--------------------------
Free energy:   -638.078589
Extrapolated:  -637.456201

Fermi level: -5.17613

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.04715    0.04797
  0   319     -4.99355    0.03083
  0   320     -4.98690    0.02911
  0   321     -4.96556    0.02412

  1   318     -5.29298    0.33906
  1   319     -5.27253    0.32174
  1   320     -5.25301    0.30367
  1   321     -5.19301    0.24093



Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.78195
  1 Mo    0.00000   -0.02404   -3.07136
  2 Mo    0.00000   -0.00341    2.35017
  3 O     2.47274    0.00106   -0.42325
  4 O    -2.47274    0.00106   -0.42325
  5 O     0.00000   -0.01751    2.34330
  6 O    -0.00000    0.00137   -3.01993
  7 Mo    0.00000   -0.18152   -0.17267
  8 Mo   -0.00000    0.05491   -0.15943
  9 O     2.62272    0.01828   -0.24609
 10 O    -2.62272    0.01828   -0.24609
 11 O     0.00000   -0.03292    2.20320
 12 O     0.00000    0.00680    0.02493
 13 Mo    0.00000   -0.15567   -0.03061
 14 Mo    0.00000   -0.00254   -0.02258
 15 O    -0.00280    0.01182    0.01472
 16 O     0.00280    0.01182    0.01472
 17 O     0.00000   -0.09667    0.58979
 18 O    -0.00000    0.00234   -0.03046
 19 Mo   -0.00000    0.02637    0.04808
 20 Mo   -0.00000    0.09173   -1.52182
 21 O    -0.11719    0.15360    0.24135
 22 O     0.11719    0.15360    0.24135
 23 O    -0.00000    0.02556   -0.07053
 24 O     0.00000   -0.00311    0.77312
 25 Mo    0.00000   -0.00116   -3.10659
 26 Mo    0.00000   -0.00199    2.36011
 27 O     2.47663   -0.00050   -0.42438
 28 O    -2.47663   -0.00050   -0.42438
 29 O    -0.00000    0.00627    2.32467
 30 O     0.00000   -0.01760   -2.99845
 31 Mo   -0.00000    0.25913   -0.09231
 32 Mo    0.00000   -0.01420    0.02338
 33 O     2.61380   -0.03249   -0.26521
 34 O    -2.61380   -0.03249   -0.26521
 35 O    -0.00000    0.03290    2.21866
 36 O     0.00000   -0.03012    0.04777
 37 Mo   -0.00000    0.17409   -0.07500
 38 Mo    0.00000    0.00671   -0.02581
 39 O     0.00087   -0.00853    0.01189
 40 O    -0.00087   -0.00853    0.01189
 41 O     0.00000   -0.04229    0.00124
 42 O     0.00000   -0.01304    0.01613
 43 Mo    0.00000   -0.02210    0.09361
 44 Mo    0.00000   -0.02239    0.08325
 45 O    -0.17360   -0.19939    0.10331
 46 O     0.17360   -0.19939    0.10331
 47 O     0.00000   -0.00527   -0.01657
 48 O     0.00000   -0.00192    0.76674
 49 Mo   -0.00000    0.01651   -3.08992
 50 Mo   -0.00000    0.00417    2.34218
 51 O     2.47130    0.00021   -0.42595
 52 O    -2.47130    0.00021   -0.42595
 53 O    -0.00000    0.01824    2.33769
 54 O    -0.00000    0.00629   -2.99474
 55 Mo    0.00000   -0.02924    0.13059
 56 Mo    0.00000   -0.01462   -0.04227
 57 O     2.60237    0.02494   -0.27616
 58 O    -2.60237    0.02494   -0.27616
 59 O     0.00000   -0.07539    2.42864
 60 O    -0.00000    0.01668    0.04025
 61 Mo   -0.00000    0.01036   -0.03487
 62 Mo    0.00000    0.00187   -0.02388
 63 O    -0.00180    0.00235    0.00234
 64 O     0.00180    0.00235    0.00234
 65 O    -0.00000    0.05449   -0.07982
 66 O    -0.00000    0.01743    0.02254
 67 Mo   -0.00000    0.01549    0.03212
 68 Mo   -0.00000    0.08282    0.12077
 69 O    -0.02326   -0.01241    0.02501
 70 O     0.02326   -0.01241    0.02501
 71 O     0.00000   -0.02070   -0.02782
 72 N    -0.00000    0.08546    0.03943
 73 N     0.00000   -0.06109   -0.08486
 74 O     0.00000   -0.06580    0.04011

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
                                   
            O                      
                   O               
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.326682   27.503932    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.279218   28.063542    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.113291   24.646317    ( 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  03:20:12  -4.98   +inf  -637.458856    3      1      
iter:   2  03:23:38  -4.99  -3.64  -637.457081    3      1      
iter:   3  03:27:01  -5.05  -3.21  -637.458274    2      1      
iter:   4  03:30:25  -5.71  -3.63  -637.456266    3      1      
iter:   5  03:33:43  -6.24  -4.31  -637.456455    3      1      
iter:   6  03:37:01  -6.14  -4.63  -637.456398    3      1      
iter:   7  03:40:20  -6.32  -4.70  -637.456502    2      1      
iter:   8  03:43:38  -6.75  -4.57  -637.456366    2      1      
iter:   9  03:46:55  -6.78  -4.94  -637.456349    2      1      
iter:  10  03:49:58  -7.46  -4.95  -637.456419    2      1      

Converged after 10 iterations.

Dipole moment: (-59.239851, -42.706253, -0.342564) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.556595
Potential:     -424.663151
External:        +0.000000
XC:            -437.606945
Entropy (-ST):   -1.244629
Local:          +12.879395
--------------------------
Free energy:   -638.078734
Extrapolated:  -637.456419

Fermi level: -5.18680

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05743    0.04783
  0   319     -5.00418    0.03082
  0   320     -4.99782    0.02917
  0   321     -4.97635    0.02415

  1   318     -5.30375    0.33913
  1   319     -5.28299    0.32155
  1   320     -5.26395    0.30393
  1   321     -5.20340    0.24062



Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.78322
  1 Mo    0.00000   -0.02404   -3.07141
  2 Mo    0.00000   -0.00341    2.35032
  3 O     2.47197    0.00106   -0.42380
  4 O    -2.47197    0.00106   -0.42380
  5 O     0.00000   -0.01748    2.34234
  6 O    -0.00000    0.00137   -3.02095
  7 Mo    0.00000   -0.18156   -0.17340
  8 Mo   -0.00000    0.05492   -0.16024
  9 O     2.62257    0.01828   -0.24639
 10 O    -2.62257    0.01828   -0.24639
 11 O     0.00000   -0.03289    2.20312
 12 O     0.00000    0.00682    0.02487
 13 Mo    0.00000   -0.15571   -0.03095
 14 Mo    0.00000   -0.00252   -0.02269
 15 O    -0.00257    0.01185    0.01453
 16 O     0.00257    0.01185    0.01453
 17 O     0.00000   -0.09691    0.58968
 18 O    -0.00000    0.00230   -0.03052
 19 Mo   -0.00000    0.02668    0.04742
 20 Mo   -0.00000    0.09236   -1.52573
 21 O    -0.11685    0.15360    0.24126
 22 O     0.11685    0.15360    0.24126
 23 O    -0.00000    0.02506   -0.07586
 24 O     0.00000   -0.00311    0.77440
 25 Mo    0.00000   -0.00117   -3.10663
 26 Mo    0.00000   -0.00199    2.36027
 27 O     2.47587   -0.00050   -0.42493
 28 O    -2.47587   -0.00050   -0.42493
 29 O    -0.00000    0.00626    2.32375
 30 O     0.00000   -0.01755   -2.99947
 31 Mo   -0.00000    0.25917   -0.09309
 32 Mo    0.00000   -0.01421    0.02257
 33 O     2.61364   -0.03249   -0.26550
 34 O    -2.61364   -0.03249   -0.26550
 35 O    -0.00000    0.03292    2.21866
 36 O     0.00000   -0.03013    0.04782
 37 Mo   -0.00000    0.17387   -0.07527
 38 Mo    0.00000    0.00672   -0.02654
 39 O     0.00108   -0.00845    0.01185
 40 O    -0.00108   -0.00845    0.01185
 41 O     0.00000   -0.04264    0.00316
 42 O     0.00000   -0.01317    0.01634
 43 Mo    0.00000   -0.02284    0.09287
 44 Mo    0.00000   -0.02140    0.10785
 45 O    -0.17328   -0.19896    0.10267
 46 O     0.17328   -0.19896    0.10267
 47 O     0.00000   -0.00480   -0.02077
 48 O     0.00000   -0.00192    0.76802
 49 Mo   -0.00000    0.01652   -3.08997
 50 Mo   -0.00000    0.00417    2.34235
 51 O     2.47053    0.00021   -0.42651
 52 O    -2.47053    0.00021   -0.42651
 53 O    -0.00000    0.01823    2.33671
 54 O    -0.00000    0.00624   -2.99575
 55 Mo    0.00000   -0.02925    0.12987
 56 Mo    0.00000   -0.01463   -0.04302
 57 O     2.60221    0.02493   -0.27644
 58 O    -2.60221    0.02493   -0.27644
 59 O     0.00000   -0.07542    2.42859
 60 O    -0.00000    0.01660    0.04022
 61 Mo   -0.00000    0.01085   -0.03536
 62 Mo    0.00000    0.00178   -0.02421
 63 O    -0.00153    0.00221    0.00235
 64 O     0.00153    0.00221    0.00235
 65 O    -0.00000    0.05443   -0.08038
 66 O    -0.00000    0.01742    0.02281
 67 Mo   -0.00000    0.01563    0.03109
 68 Mo   -0.00000    0.08309    0.11961
 69 O    -0.02414   -0.01341    0.02653
 70 O     0.02414   -0.01341    0.02653
 71 O     0.00000   -0.02079   -0.03199
 72 N    -0.00000    0.00219   -0.01703
 73 N    -0.00000    0.03397   -0.04161
 74 O     0.00000   -0.06818    0.00822

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
                                   
            O                      
                   O               
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.327934   27.503299    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.280913   28.062218    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.111283   24.647195    ( 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  04:05:56  -4.39   +inf  -637.468785    2      1      
iter:   2  04:09:21  -3.38  -2.96  -637.964925    3      1      
iter:   3  04:12:45  -3.65  -2.29  -637.457820    3      1      
iter:   4  04:16:11  -4.43  -3.77  -637.456843    3      1      
iter:   5  04:19:36  -4.81  -4.27  -637.456564    2      1      
iter:   6  04:23:01  -5.19  -4.35  -637.456546    2      1      
iter:   7  04:26:27  -5.52  -4.77  -637.456516    2      1      
iter:   8  04:29:50  -5.86  -4.81  -637.456607    2      1      
iter:   9  04:33:09  -6.10  -4.94  -637.456512    2      1      
iter:  10  04:36:32  -6.44  -4.81  -637.456629    2      1      
iter:  11  04:39:44  -6.78  -4.92  -637.456657    2      1      
iter:  12  04:42:48  -6.94  -4.84  -637.456562    2      1      
iter:  13  04:45:42  -7.21  -5.18  -637.456567    2      1      
iter:  14  04:48:15  -7.40  -5.30  -637.456559    2      1      

Converged after 14 iterations.

Dipole moment: (-59.239905, -42.707070, -0.339496) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.388870
Potential:     -424.520133
External:        +0.000000
XC:            -437.582576
Entropy (-ST):   -1.244779
Local:          +12.879669
--------------------------
Free energy:   -638.078948
Extrapolated:  -637.456559

Fermi level: -5.18406

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05503    0.04796
  0   319     -5.00150    0.03084
  0   320     -4.99481    0.02910
  0   321     -4.97350    0.02412

  1   318     -5.30094    0.33908
  1   319     -5.28047    0.32176
  1   320     -5.26092    0.30366
  1   321     -5.20094    0.24094



Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.78201
  1 Mo    0.00000   -0.02406   -3.07183
  2 Mo    0.00000   -0.00341    2.34925
  3 O     2.47275    0.00106   -0.42394
  4 O    -2.47275    0.00106   -0.42394
  5 O     0.00000   -0.01749    2.34300
  6 O    -0.00000    0.00136   -3.01974
  7 Mo    0.00000   -0.18154   -0.17283
  8 Mo   -0.00000    0.05494   -0.15990
  9 O     2.62275    0.01826   -0.24613
 10 O    -2.62275    0.01826   -0.24613
 11 O     0.00000   -0.03294    2.20338
 12 O     0.00000    0.00666    0.02520
 13 Mo    0.00000   -0.15553   -0.03033
 14 Mo    0.00000   -0.00249   -0.02191
 15 O    -0.00281    0.01180    0.01479
 16 O     0.00281    0.01180    0.01479
 17 O     0.00000   -0.09716    0.58923
 18 O    -0.00000    0.00229   -0.03057
 19 Mo   -0.00000    0.02677    0.04994
 20 Mo   -0.00000    0.09269   -1.52093
 21 O    -0.11707    0.15346    0.24282
 22 O     0.11707    0.15346    0.24282
 23 O    -0.00000    0.02524   -0.07335
 24 O     0.00000   -0.00311    0.77319
 25 Mo    0.00000   -0.00115   -3.10703
 26 Mo    0.00000   -0.00199    2.35919
 27 O     2.47665   -0.00050   -0.42507
 28 O    -2.47665   -0.00050   -0.42507
 29 O    -0.00000    0.00628    2.32455
 30 O     0.00000   -0.01762   -2.99826
 31 Mo   -0.00000    0.25916   -0.09251
 32 Mo    0.00000   -0.01424    0.02306
 33 O     2.61382   -0.03248   -0.26527
 34 O    -2.61382   -0.03248   -0.26527
 35 O    -0.00000    0.03288    2.21895
 36 O     0.00000   -0.03012    0.04810
 37 Mo   -0.00000    0.17404   -0.07441
 38 Mo    0.00000    0.00667   -0.02527
 39 O     0.00086   -0.00847    0.01199
 40 O    -0.00086   -0.00847    0.01199
 41 O     0.00000   -0.04320    0.00425
 42 O     0.00000   -0.01304    0.01549
 43 Mo    0.00000   -0.02263    0.09522
 44 Mo    0.00000   -0.02467    0.15071
 45 O    -0.17297   -0.19882    0.10285
 46 O     0.17297   -0.19882    0.10285
 47 O     0.00000   -0.00433   -0.01787
 48 O     0.00000   -0.00193    0.76679
 49 Mo   -0.00000    0.01652   -3.09036
 50 Mo   -0.00000    0.00418    2.34127
 51 O     2.47132    0.00021   -0.42664
 52 O    -2.47132    0.00021   -0.42664
 53 O    -0.00000    0.01822    2.33742
 54 O    -0.00000    0.00635   -2.99454
 55 Mo    0.00000   -0.02926    0.13050
 56 Mo    0.00000   -0.01461   -0.04277
 57 O     2.60237    0.02493   -0.27620
 58 O    -2.60237    0.02493   -0.27620
 59 O     0.00000   -0.07537    2.42892
 60 O    -0.00000    0.01662    0.04052
 61 Mo   -0.00000    0.01107   -0.03480
 62 Mo    0.00000    0.00186   -0.02316
 63 O    -0.00199    0.00228    0.00250
 64 O     0.00199    0.00228    0.00250
 65 O    -0.00000    0.05399   -0.08016
 66 O    -0.00000    0.01740    0.02222
 67 Mo   -0.00000    0.01479    0.03443
 68 Mo   -0.00000    0.08459    0.12332
 69 O    -0.02586   -0.01454    0.02881
 70 O     0.02586   -0.01454    0.02881
 71 O     0.00000   -0.02063   -0.02903
 72 N     0.00000   -0.01254   -0.01425
 73 N    -0.00000    0.03541   -0.04132
 74 O     0.00000   -0.05863   -0.03601

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
                                   
            O                      
                   O               
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.337799   27.501310    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.286921   28.057139    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.107568   24.649481    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:59:19  -3.33   +inf  -637.466469    4      1      
iter:   2  05:02:48  -3.85  -3.20  -637.518436    4      1      
iter:   3  05:06:15  -4.19  -2.74  -637.460735    3      1      
iter:   4  05:09:39  -4.71  -3.05  -637.456971    3      1      
iter:   5  05:13:04  -4.95  -3.81  -637.456787    3      1      
iter:   6  05:16:27  -4.85  -3.90  -637.455553    3      1      
iter:   7  05:19:52  -4.88  -4.03  -637.456029    3      1      
iter:   8  05:23:17  -5.26  -3.94  -637.455155    3      1      
iter:   9  05:26:42  -5.65  -4.25  -637.455108    2      1      
iter:  10  05:30:07  -6.21  -4.41  -637.455371    3      1      
iter:  11  05:33:30  -6.30  -4.11  -637.454885    2      1      
iter:  12  05:36:47  -6.48  -4.43  -637.454985    3      1      
iter:  13  05:39:56  -6.73  -4.58  -637.454860    3      1      
iter:  14  05:43:06  -6.82  -4.57  -637.454953    3      1      
iter:  15  05:46:14  -6.97  -4.82  -637.454987    3      1      
iter:  16  05:49:23  -7.21  -4.73  -637.454735    2      1      
iter:  17  05:52:22  -7.29  -4.43  -637.454961    3      1      
iter:  18  05:55:12  -7.73  -5.02  -637.454935    2      1      

Converged after 18 iterations.

Dipole moment: (-59.239937, -42.705588, -0.345939) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.922047
Potential:     -424.934890
External:        +0.000000
XC:            -437.702685
Entropy (-ST):   -1.244758
Local:          +12.882971
--------------------------
Free energy:   -638.077314
Extrapolated:  -637.454935

Fermi level: -5.19012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06099    0.04792
  0   319     -5.00755    0.03084
  0   320     -5.00087    0.02910
  0   321     -4.97965    0.02414

  1   318     -5.30701    0.33909
  1   319     -5.28644    0.32167
  1   320     -5.26711    0.30378
  1   321     -5.20690    0.24082



Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.78192
  1 Mo    0.00000   -0.02407   -3.07258
  2 Mo    0.00000   -0.00341    2.34820
  3 O     2.47252    0.00105   -0.42450
  4 O    -2.47252    0.00105   -0.42450
  5 O     0.00000   -0.01749    2.34311
  6 O    -0.00000    0.00137   -3.02007
  7 Mo    0.00000   -0.18157   -0.17297
  8 Mo   -0.00000    0.05497   -0.15980
  9 O     2.62262    0.01826   -0.24619
 10 O    -2.62262    0.01826   -0.24619
 11 O     0.00000   -0.03292    2.20299
 12 O     0.00000    0.00682    0.02482
 13 Mo    0.00000   -0.15540   -0.03112
 14 Mo    0.00000   -0.00246   -0.02251
 15 O    -0.00279    0.01182    0.01441
 16 O     0.00279    0.01182    0.01441
 17 O     0.00000   -0.09795    0.58821
 18 O    -0.00000    0.00230   -0.03110
 19 Mo   -0.00000    0.02650    0.05166
 20 Mo   -0.00000    0.09421   -1.51970
 21 O    -0.11726    0.15367    0.24430
 22 O     0.11726    0.15367    0.24430
 23 O    -0.00000    0.02540   -0.07368
 24 O     0.00000   -0.00312    0.77310
 25 Mo    0.00000   -0.00117   -3.10783
 26 Mo    0.00000   -0.00198    2.35813
 27 O     2.47641   -0.00050   -0.42563
 28 O    -2.47641   -0.00050   -0.42563
 29 O    -0.00000    0.00626    2.32452
 30 O     0.00000   -0.01760   -2.99862
 31 Mo   -0.00000    0.25919   -0.09267
 32 Mo    0.00000   -0.01427    0.02299
 33 O     2.61371   -0.03248   -0.26531
 34 O    -2.61371   -0.03248   -0.26531
 35 O    -0.00000    0.03290    2.21847
 36 O     0.00000   -0.03014    0.04780
 37 Mo   -0.00000    0.17370   -0.07519
 38 Mo    0.00000    0.00666   -0.02628
 39 O     0.00105   -0.00847    0.01172
 40 O    -0.00105   -0.00847    0.01172
 41 O     0.00000   -0.04412    0.00765
 42 O     0.00000   -0.01323    0.01584
 43 Mo    0.00000   -0.02210    0.09689
 44 Mo    0.00000   -0.03362    0.25733
 45 O    -0.17334   -0.19799    0.10314
 46 O     0.17334   -0.19799    0.10314
 47 O     0.00000   -0.00345   -0.01869
 48 O     0.00000   -0.00192    0.76669
 49 Mo   -0.00000    0.01656   -3.09114
 50 Mo   -0.00000    0.00417    2.34020
 51 O     2.47108    0.00021   -0.42720
 52 O    -2.47108    0.00021   -0.42720
 53 O    -0.00000    0.01824    2.33750
 54 O    -0.00000    0.00630   -2.99490
 55 Mo    0.00000   -0.02927    0.13034
 56 Mo    0.00000   -0.01464   -0.04268
 57 O     2.60226    0.02492   -0.27624
 58 O    -2.60226    0.02492   -0.27624
 59 O     0.00000   -0.07540    2.42839
 60 O    -0.00000    0.01628    0.04027
 61 Mo   -0.00000    0.01212   -0.03614
 62 Mo    0.00000    0.00184   -0.02407
 63 O    -0.00172    0.00220    0.00231
 64 O     0.00172    0.00220    0.00231
 65 O    -0.00000    0.05364   -0.08090
 66 O    -0.00000    0.01749    0.02227
 67 Mo   -0.00000    0.01321    0.03549
 68 Mo   -0.00000    0.08736    0.12561
 69 O    -0.02908   -0.01770    0.03238
 70 O     0.02908   -0.01770    0.03238
 71 O     0.00000   -0.02051   -0.02942
 72 N     0.00000   -0.64247   -0.38238
 73 N    -0.00000    0.60988    0.34427
 74 O     0.00000   -0.03728   -0.15589

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
                                   
            O                      
                   O               
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.337833   27.499673    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.290036   28.058986    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.109430   24.648748    ( 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  06:02:54  -3.91   +inf  -637.466151    4      1      
iter:   2  06:06:15  -3.95  -3.19  -637.515780    3      1      
iter:   3  06:09:38  -4.20  -2.69  -637.471956    3      1      
iter:   4  06:13:01  -4.66  -3.13  -637.458499    3      1      
iter:   5  06:16:23  -5.10  -3.89  -637.457586    3      1      
iter:   6  06:19:47  -5.04  -3.93  -637.457436    3      1      
iter:   7  06:23:06  -5.14  -4.12  -637.456814    3      1      
iter:   8  06:26:25  -5.23  -4.02  -637.456925    3      1      
iter:   9  06:29:44  -5.84  -4.27  -637.456565    3      1      
iter:  10  06:33:00  -6.00  -4.14  -637.456637    2      1      
iter:  11  06:36:11  -6.21  -4.45  -637.456624    3      1      
iter:  12  06:39:13  -6.38  -4.56  -637.456556    3      1      
iter:  13  06:42:07  -6.83  -4.62  -637.456746    2      1      
iter:  14  06:44:53  -6.97  -4.64  -637.456614    3      1      
iter:  15  06:47:39  -6.99  -4.88  -637.456727    3      1      
iter:  16  06:50:25  -7.32  -4.82  -637.456562    2      1      
iter:  17  06:53:12  -7.62  -4.67  -637.456627    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239865, -42.707269, -0.339594) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.346530
Potential:     -424.488883
External:        +0.000000
XC:            -437.572357
Entropy (-ST):   -1.244777
Local:          +12.880471
--------------------------
Free energy:   -638.079015
Extrapolated:  -637.456627

Fermi level: -5.18399

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05494    0.04795
  0   319     -5.00147    0.03085
  0   320     -4.99463    0.02908
  0   321     -4.97349    0.02414

  1   318     -5.30088    0.33908
  1   319     -5.28040    0.32175
  1   320     -5.26087    0.30367
  1   321     -5.20087    0.24093



Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.78305
  1 Mo    0.00000   -0.02406   -3.07067
  2 Mo    0.00000   -0.00341    2.35105
  3 O     2.47257    0.00105   -0.42321
  4 O    -2.47257    0.00105   -0.42321
  5 O     0.00000   -0.01749    2.34299
  6 O    -0.00000    0.00138   -3.02024
  7 Mo    0.00000   -0.18151   -0.17306
  8 Mo   -0.00000    0.05494   -0.15991
  9 O     2.62270    0.01826   -0.24634
 10 O    -2.62270    0.01826   -0.24634
 11 O     0.00000   -0.03293    2.20309
 12 O     0.00000    0.00678    0.02493
 13 Mo    0.00000   -0.15552   -0.03034
 14 Mo    0.00000   -0.00249   -0.02182
 15 O    -0.00274    0.01179    0.01480
 16 O     0.00274    0.01179    0.01480
 17 O     0.00000   -0.09774    0.59018
 18 O    -0.00000    0.00221   -0.03056
 19 Mo   -0.00000    0.02638    0.04786
 20 Mo   -0.00000    0.09362   -1.52413
 21 O    -0.11696    0.15365    0.24014
 22 O     0.11696    0.15365    0.24014
 23 O    -0.00000    0.02508   -0.07460
 24 O     0.00000   -0.00312    0.77423
 25 Mo    0.00000   -0.00117   -3.10590
 26 Mo    0.00000   -0.00198    2.36102
 27 O     2.47647   -0.00050   -0.42434
 28 O    -2.47647   -0.00050   -0.42434
 29 O    -0.00000    0.00626    2.32439
 30 O     0.00000   -0.01759   -2.99876
 31 Mo   -0.00000    0.25914   -0.09273
 32 Mo    0.00000   -0.01425    0.02278
 33 O     2.61381   -0.03248   -0.26548
 34 O    -2.61381   -0.03248   -0.26548
 35 O    -0.00000    0.03289    2.21850
 36 O     0.00000   -0.03014    0.04780
 37 Mo   -0.00000    0.17394   -0.07446
 38 Mo    0.00000    0.00675   -0.02516
 39 O     0.00099   -0.00849    0.01201
 40 O    -0.00099   -0.00849    0.01201
 41 O     0.00000   -0.04362    0.00605
 42 O     0.00000   -0.01320    0.01570
 43 Mo    0.00000   -0.02206    0.09328
 44 Mo    0.00000   -0.03171    0.21771
 45 O    -0.17350   -0.19828    0.10011
 46 O     0.17350   -0.19828    0.10011
 47 O     0.00000   -0.00369   -0.02035
 48 O     0.00000   -0.00191    0.76782
 49 Mo   -0.00000    0.01655   -3.08922
 50 Mo   -0.00000    0.00417    2.34305
 51 O     2.47113    0.00021   -0.42591
 52 O    -2.47113    0.00021   -0.42591
 53 O    -0.00000    0.01824    2.33739
 54 O    -0.00000    0.00628   -2.99504
 55 Mo    0.00000   -0.02928    0.13019
 56 Mo    0.00000   -0.01461   -0.04281
 57 O     2.60235    0.02492   -0.27642
 58 O    -2.60235    0.02492   -0.27642
 59 O     0.00000   -0.07539    2.42840
 60 O    -0.00000    0.01642    0.04036
 61 Mo   -0.00000    0.01158   -0.03512
 62 Mo    0.00000    0.00179   -0.02306
 63 O    -0.00173    0.00227    0.00254
 64 O     0.00173    0.00227    0.00254
 65 O    -0.00000    0.05409   -0.07939
 66 O    -0.00000    0.01745    0.02240
 67 Mo   -0.00000    0.01368    0.03267
 68 Mo   -0.00000    0.08547    0.12006
 69 O    -0.02778   -0.01649    0.02795
 70 O     0.02778   -0.01649    0.02795
 71 O     0.00000   -0.02020   -0.03083
 72 N     0.00000   -0.09364   -0.07010
 73 N    -0.00000    0.03437    0.00001
 74 O     0.00000   -0.04349   -0.11606

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
                                   
            O                      
                   O               
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.341502   27.497612    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.293932   28.059436    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.110878   24.647141    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:00:45  -4.04   +inf  -637.459514    3      1      
iter:   2  07:04:11  -4.41  -3.52  -637.476075    3      1      
iter:   3  07:07:29  -4.63  -2.88  -637.457577    3      1      
iter:   4  07:10:46  -5.11  -3.87  -637.457004    3      1      
iter:   5  07:14:09  -5.34  -4.09  -637.456406    3      1      
iter:   6  07:17:33  -5.72  -4.37  -637.456631    3      1      
iter:   7  07:20:58  -6.05  -4.50  -637.456418    3      1      
iter:   8  07:24:19  -6.07  -4.50  -637.456667    3      1      
iter:   9  07:27:39  -6.56  -4.58  -637.456386    3      1      
iter:  10  07:30:58  -6.77  -4.44  -637.456523    2      1      
iter:  11  07:34:14  -7.19  -4.83  -637.456506    2      1      
iter:  12  07:37:27  -7.29  -5.00  -637.456484    2      1      
iter:  13  07:40:46  -7.45  -5.00  -637.456511    2      1      

Converged after 13 iterations.

Dipole moment: (-59.239891, -42.707448, -0.337303) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.230631
Potential:     -424.389395
External:        +0.000000
XC:            -437.551748
Entropy (-ST):   -1.244734
Local:          +12.876367
--------------------------
Free energy:   -638.078878
Extrapolated:  -637.456511

Fermi level: -5.18220

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05313    0.04794
  0   319     -4.99963    0.03083
  0   320     -4.99301    0.02912
  0   321     -4.97162    0.02412

  1   318     -5.29910    0.33910
  1   319     -5.27862    0.32176
  1   320     -5.25913    0.30372
  1   321     -5.19903    0.24088



Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.78192
  1 Mo    0.00000   -0.02407   -3.07223
  2 Mo    0.00000   -0.00342    2.34887
  3 O     2.47249    0.00106   -0.42387
  4 O    -2.47249    0.00106   -0.42387
  5 O     0.00000   -0.01751    2.34306
  6 O    -0.00000    0.00136   -3.02045
  7 Mo    0.00000   -0.18155   -0.17288
  8 Mo   -0.00000    0.05494   -0.15951
  9 O     2.62279    0.01827   -0.24607
 10 O    -2.62279    0.01827   -0.24607
 11 O     0.00000   -0.03295    2.20337
 12 O     0.00000    0.00687    0.02509
 13 Mo    0.00000   -0.15556   -0.03047
 14 Mo    0.00000   -0.00244   -0.02221
 15 O    -0.00272    0.01183    0.01488
 16 O     0.00272    0.01183    0.01488
 17 O     0.00000   -0.09731    0.58922
 18 O    -0.00000    0.00240   -0.03062
 19 Mo   -0.00000    0.02678    0.05067
 20 Mo   -0.00000    0.09219   -1.52020
 21 O    -0.11728    0.15351    0.24275
 22 O     0.11728    0.15351    0.24275
 23 O    -0.00000    0.02555   -0.07174
 24 O     0.00000   -0.00311    0.77309
 25 Mo    0.00000   -0.00117   -3.10749
 26 Mo    0.00000   -0.00198    2.35880
 27 O     2.47638   -0.00050   -0.42500
 28 O    -2.47638   -0.00050   -0.42500
 29 O    -0.00000    0.00627    2.32439
 30 O     0.00000   -0.01759   -2.99901
 31 Mo   -0.00000    0.25912   -0.09251
 32 Mo    0.00000   -0.01424    0.02324
 33 O     2.61388   -0.03250   -0.26519
 34 O    -2.61388   -0.03250   -0.26519
 35 O    -0.00000    0.03291    2.21891
 36 O     0.00000   -0.03013    0.04796
 37 Mo   -0.00000    0.17417   -0.07482
 38 Mo    0.00000    0.00670   -0.02575
 39 O     0.00102   -0.00849    0.01208
 40 O    -0.00102   -0.00849    0.01208
 41 O     0.00000   -0.04316    0.00342
 42 O     0.00000   -0.01305    0.01601
 43 Mo    0.00000   -0.02265    0.09593
 44 Mo    0.00000   -0.03006    0.14748
 45 O    -0.17279   -0.19921    0.10280
 46 O     0.17279   -0.19921    0.10280
 47 O     0.00000   -0.00430   -0.01732
 48 O     0.00000   -0.00193    0.76670
 49 Mo   -0.00000    0.01655   -3.09081
 50 Mo   -0.00000    0.00417    2.34088
 51 O     2.47105    0.00021   -0.42657
 52 O    -2.47105    0.00021   -0.42657
 53 O    -0.00000    0.01824    2.33744
 54 O    -0.00000    0.00629   -2.99525
 55 Mo    0.00000   -0.02923    0.13041
 56 Mo    0.00000   -0.01461   -0.04239
 57 O     2.60244    0.02494   -0.27613
 58 O    -2.60244    0.02494   -0.27613
 59 O     0.00000   -0.07539    2.42873
 60 O    -0.00000    0.01642    0.04047
 61 Mo   -0.00000    0.01099   -0.03524
 62 Mo    0.00000    0.00177   -0.02377
 63 O    -0.00166    0.00227    0.00257
 64 O     0.00166    0.00227    0.00257
 65 O    -0.00000    0.05408   -0.08006
 66 O    -0.00000    0.01732    0.02250
 67 Mo   -0.00000    0.01481    0.03448
 68 Mo   -0.00000    0.08554    0.12318
 69 O    -0.02595   -0.01460    0.02846
 70 O     0.02595   -0.01460    0.02846
 71 O     0.00000   -0.02078   -0.02794
 72 N    -0.00000    0.06477    0.00755
 73 N     0.00000   -0.14642   -0.09685
 74 O     0.00000   -0.04839   -0.03470

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
                                   
            O                      
                   O               
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.352449   27.492273    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.304866   28.058295    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.111655   24.645895    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:56:43  -3.25   +inf  -637.458557    3      1      
iter:   2  08:00:04  -4.01  -3.44  -637.469202    3      1      
iter:   3  08:03:26  -4.43  -2.98  -637.463088    3      1      
iter:   4  08:06:49  -4.88  -3.32  -637.456681    3      1      
iter:   5  08:10:10  -4.71  -4.00  -637.455726    3      1      
iter:   6  08:13:34  -5.09  -4.06  -637.456223    3      1      
iter:   7  08:17:01  -5.68  -4.26  -637.455777    3      1      
iter:   8  08:20:24  -5.65  -4.23  -637.456323    3      1      
iter:   9  08:23:46  -6.06  -4.15  -637.455771    3      1      
iter:  10  08:27:14  -6.21  -4.18  -637.455906    2      1      
iter:  11  08:30:41  -6.32  -4.54  -637.455962    3      1      
iter:  12  08:34:08  -6.74  -4.76  -637.455908    2      1      
iter:  13  08:37:33  -6.93  -4.82  -637.455919    2      1      
iter:  14  08:40:45  -7.09  -4.86  -637.455912    2      1      
iter:  15  08:43:54  -7.37  -4.98  -637.455856    2      1      
iter:  16  08:46:55  -7.65  -4.88  -637.456000    2      1      

Converged after 16 iterations.

Dipole moment: (-59.239842, -42.706986, -0.337872) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.078621
Potential:     -424.274800
External:        +0.000000
XC:            -437.511605
Entropy (-ST):   -1.244598
Local:          +12.874083
--------------------------
Free energy:   -638.078299
Extrapolated:  -637.456000

Fermi level: -5.18250

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05310    0.04782
  0   319     -4.99991    0.03083
  0   320     -4.99342    0.02914
  0   321     -4.97196    0.02413

  1   318     -5.29949    0.33916
  1   319     -5.27875    0.32161
  1   320     -5.25965    0.30393
  1   321     -5.19910    0.24062



Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.78341
  1 Mo    0.00000   -0.02405   -3.07115
  2 Mo    0.00000   -0.00341    2.34998
  3 O     2.47191    0.00106   -0.42362
  4 O    -2.47191    0.00106   -0.42362
  5 O     0.00000   -0.01748    2.34245
  6 O    -0.00000    0.00137   -3.02095
  7 Mo    0.00000   -0.18157   -0.17358
  8 Mo   -0.00000    0.05490   -0.16037
  9 O     2.62264    0.01827   -0.24647
 10 O    -2.62264    0.01827   -0.24647
 11 O     0.00000   -0.03290    2.20312
 12 O     0.00000    0.00669    0.02479
 13 Mo    0.00000   -0.15558   -0.03068
 14 Mo    0.00000   -0.00255   -0.02222
 15 O    -0.00253    0.01187    0.01476
 16 O     0.00253    0.01187    0.01476
 17 O     0.00000   -0.09722    0.58962
 18 O    -0.00000    0.00208   -0.03050
 19 Mo   -0.00000    0.02640    0.04746
 20 Mo   -0.00000    0.09274   -1.52417
 21 O    -0.11649    0.15365    0.24119
 22 O     0.11649    0.15365    0.24119
 23 O    -0.00000    0.02527   -0.07388
 24 O     0.00000   -0.00312    0.77458
 25 Mo    0.00000   -0.00116   -3.10637
 26 Mo    0.00000   -0.00199    2.35994
 27 O     2.47582   -0.00051   -0.42475
 28 O    -2.47582   -0.00051   -0.42475
 29 O    -0.00000    0.00626    2.32388
 30 O     0.00000   -0.01754   -2.99948
 31 Mo   -0.00000    0.25917   -0.09327
 32 Mo    0.00000   -0.01421    0.02239
 33 O     2.61374   -0.03247   -0.26562
 34 O    -2.61374   -0.03247   -0.26562
 35 O    -0.00000    0.03293    2.21861
 36 O     0.00000   -0.03011    0.04770
 37 Mo   -0.00000    0.17431   -0.07471
 38 Mo    0.00000    0.00675   -0.02606
 39 O     0.00108   -0.00848    0.01204
 40 O    -0.00108   -0.00848    0.01204
 41 O     0.00000   -0.04294    0.00208
 42 O     0.00000   -0.01304    0.01612
 43 Mo    0.00000   -0.02266    0.09331
 44 Mo    0.00000   -0.02713    0.08794
 45 O    -0.17256   -0.19995    0.10175
 46 O     0.17256   -0.19995    0.10175
 47 O     0.00000   -0.00495   -0.01901
 48 O     0.00000   -0.00192    0.76819
 49 Mo   -0.00000    0.01653   -3.08968
 50 Mo   -0.00000    0.00418    2.34201
 51 O     2.47048    0.00021   -0.42632
 52 O    -2.47048    0.00021   -0.42632
 53 O    -0.00000    0.01822    2.33684
 54 O    -0.00000    0.00623   -2.99576
 55 Mo    0.00000   -0.02924    0.12969
 56 Mo    0.00000   -0.01461   -0.04316
 57 O     2.60229    0.02492   -0.27656
 58 O    -2.60229    0.02492   -0.27656
 59 O     0.00000   -0.07541    2.42845
 60 O    -0.00000    0.01664    0.04016
 61 Mo   -0.00000    0.01069   -0.03506
 62 Mo    0.00000    0.00177   -0.02370
 63 O    -0.00152    0.00220    0.00259
 64 O     0.00152    0.00220    0.00259
 65 O    -0.00000    0.05423   -0.08010
 66 O    -0.00000    0.01744    0.02276
 67 Mo   -0.00000    0.01562    0.03094
 68 Mo   -0.00000    0.08440    0.12023
 69 O    -0.02458   -0.01368    0.02682
 70 O     0.02458   -0.01368    0.02682
 71 O     0.00000   -0.02030   -0.03025
 72 N    -0.00000    0.34738    0.15398
 73 N     0.00000   -0.33433   -0.20213
 74 O     0.00000   -0.05308    0.02854

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
                                   
            O                      
                   O               
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.364133   27.487573    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.314955   28.055613    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.110033   24.645425    ( 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  09:01:00  -3.26   +inf  -637.472435    3      1      
iter:   2  09:04:24  -3.25  -2.91  -638.068444    3      1      
iter:   3  09:07:49  -3.58  -2.24  -637.458217    3      1      
iter:   4  09:11:14  -4.31  -3.61  -637.456739    3      1      
iter:   5  09:14:39  -4.64  -3.97  -637.456069    2      1      
iter:   6  09:18:03  -4.79  -4.15  -637.455967    2      1      
iter:   7  09:21:28  -5.33  -4.22  -637.456091    2      1      
iter:   8  09:24:53  -5.58  -4.39  -637.456213    2      1      
iter:   9  09:28:16  -5.69  -4.51  -637.456395    2      1      
iter:  10  09:31:41  -5.84  -4.39  -637.455472    2      1      
iter:  11  09:35:06  -6.32  -3.93  -637.456102    2      1      
iter:  12  09:38:30  -6.60  -4.71  -637.456021    2      1      
iter:  13  09:41:55  -6.79  -4.62  -637.456076    2      1      
iter:  14  09:45:19  -7.10  -4.85  -637.456076    2      1      
iter:  15  09:48:43  -7.39  -4.99  -637.456117    2      1      
iter:  16  09:51:51  -7.42  -5.01  -637.456013    2      1      

Converged after 16 iterations.

Dipole moment: (-59.239878, -42.706578, -0.338623) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.155858
Potential:     -424.330687
External:        +0.000000
XC:            -437.531538
Entropy (-ST):   -1.244860
Local:          +12.872785
--------------------------
Free energy:   -638.078443
Extrapolated:  -637.456013

Fermi level: -5.18279

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05397    0.04804
  0   319     -5.00028    0.03085
  0   320     -4.99347    0.02908
  0   321     -4.97209    0.02409

  1   318     -5.29957    0.33900
  1   319     -5.27924    0.32179
  1   320     -5.25953    0.30353
  1   321     -5.19985    0.24113



Forces in eV/Ang:
  0 O    -0.00000    0.00701    0.78237
  1 Mo    0.00000   -0.02405   -3.07140
  2 Mo    0.00000   -0.00342    2.35015
  3 O     2.47305    0.00109   -0.42399
  4 O    -2.47305    0.00109   -0.42399
  5 O     0.00000   -0.01751    2.34314
  6 O    -0.00000    0.00138   -3.01939
  7 Mo    0.00000   -0.18156   -0.17249
  8 Mo   -0.00000    0.05492   -0.15951
  9 O     2.62259    0.01829   -0.24627
 10 O    -2.62259    0.01829   -0.24627
 11 O     0.00000   -0.03294    2.20312
 12 O     0.00000    0.00665    0.02482
 13 Mo    0.00000   -0.15545   -0.03098
 14 Mo    0.00000   -0.00257   -0.02296
 15 O    -0.00286    0.01182    0.01426
 16 O     0.00286    0.01182    0.01426
 17 O     0.00000   -0.09729    0.58872
 18 O    -0.00000    0.00223   -0.03106
 19 Mo   -0.00000    0.02616    0.04931
 20 Mo   -0.00000    0.09333   -1.52168
 21 O    -0.11707    0.15363    0.24339
 22 O     0.11707    0.15363    0.24339
 23 O    -0.00000    0.02568   -0.07210
 24 O     0.00000   -0.00313    0.77352
 25 Mo    0.00000   -0.00115   -3.10659
 26 Mo    0.00000   -0.00201    2.36013
 27 O     2.47697   -0.00055   -0.42512
 28 O    -2.47697   -0.00055   -0.42512
 29 O    -0.00000    0.00625    2.32451
 30 O     0.00000   -0.01769   -2.99782
 31 Mo   -0.00000    0.25918   -0.09216
 32 Mo    0.00000   -0.01426    0.02332
 33 O     2.61369   -0.03251   -0.26541
 34 O    -2.61369   -0.03251   -0.26541
 35 O    -0.00000    0.03286    2.21848
 36 O     0.00000   -0.03011    0.04776
 37 Mo   -0.00000    0.17478   -0.07456
 38 Mo    0.00000    0.00666   -0.02592
 39 O     0.00076   -0.00853    0.01141
 40 O    -0.00076   -0.00853    0.01141
 41 O     0.00000   -0.04332    0.00097
 42 O     0.00000   -0.01302    0.01610
 43 Mo    0.00000   -0.02226    0.09510
 44 Mo    0.00000   -0.02935    0.06875
 45 O    -0.17196   -0.20061    0.10293
 46 O     0.17196   -0.20061    0.10293
 47 O     0.00000   -0.00443   -0.01659
 48 O     0.00000   -0.00188    0.76713
 49 Mo   -0.00000    0.01651   -3.08993
 50 Mo   -0.00000    0.00421    2.34216
 51 O     2.47167    0.00022   -0.42669
 52 O    -2.47167    0.00022   -0.42669
 53 O    -0.00000    0.01827    2.33754
 54 O    -0.00000    0.00637   -2.99415
 55 Mo    0.00000   -0.02926    0.13079
 56 Mo    0.00000   -0.01458   -0.04240
 57 O     2.60227    0.02492   -0.27634
 58 O    -2.60227    0.02492   -0.27634
 59 O     0.00000   -0.07536    2.42841
 60 O    -0.00000    0.01659    0.04027
 61 Mo   -0.00000    0.01051   -0.03512
 62 Mo    0.00000    0.00197   -0.02394
 63 O    -0.00185    0.00233    0.00190
 64 O     0.00185    0.00233    0.00190
 65 O    -0.00000    0.05370   -0.08067
 66 O    -0.00000    0.01729    0.02267
 67 Mo   -0.00000    0.01527    0.03219
 68 Mo   -0.00000    0.08558    0.12217
 69 O    -0.02499   -0.01388    0.02945
 70 O     0.02499   -0.01388    0.02945
 71 O     0.00000   -0.02092   -0.02809
 72 N    -0.00000    0.26949    0.16372
 73 N     0.00000   -0.35286   -0.14299
 74 O     0.00000   -0.04520    0.05323

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
                                   
            O                      
                   O               
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.375825   27.482994    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.325027   28.054559    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.110003   24.645323    ( 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  10:05:26  -3.28   +inf  -637.471873    3      1      
iter:   2  10:08:49  -3.55  -3.07  -637.672237    3      1      
iter:   3  10:12:09  -3.83  -2.40  -637.455682    3      1      
iter:   4  10:15:30  -4.60  -3.79  -637.454927    3      1      
iter:   5  10:18:52  -4.63  -3.87  -637.454636    3      1      
iter:   6  10:22:15  -4.98  -3.90  -637.454469    3      1      
iter:   7  10:25:38  -5.64  -4.49  -637.454561    2      1      
iter:   8  10:28:53  -5.88  -4.61  -637.454467    3      1      
iter:   9  10:32:16  -5.86  -4.72  -637.454825    3      1      
iter:  10  10:35:38  -6.49  -4.32  -637.454294    2      1      
iter:  11  10:39:02  -6.84  -4.53  -637.454453    2      1      
iter:  12  10:42:21  -7.06  -4.74  -637.454410    2      1      
iter:  13  10:45:43  -7.03  -4.67  -637.454449    2      1      
iter:  14  10:49:03  -7.26  -5.06  -637.454469    2      1      
iter:  15  10:52:23  -7.43  -5.09  -637.454409    2      1      

Converged after 15 iterations.

Dipole moment: (-59.239859, -42.706764, -0.338066) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.104214
Potential:     -424.288131
External:        +0.000000
XC:            -437.521075
Entropy (-ST):   -1.244806
Local:          +12.872987
--------------------------
Free energy:   -638.076811
Extrapolated:  -637.454409

Fermi level: -5.18235

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05348    0.04802
  0   319     -4.99980    0.03084
  0   320     -4.99304    0.02909
  0   321     -4.97160    0.02408

  1   318     -5.29918    0.33904
  1   319     -5.27882    0.32181
  1   320     -5.25913    0.30357
  1   321     -5.19939    0.24111



Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.78242
  1 Mo    0.00000   -0.02409   -3.07113
  2 Mo    0.00000   -0.00342    2.35048
  3 O     2.47303    0.00101   -0.42341
  4 O    -2.47303    0.00101   -0.42341
  5 O     0.00000   -0.01753    2.34363
  6 O    -0.00000    0.00137   -3.01991
  7 Mo    0.00000   -0.18157   -0.17342
  8 Mo   -0.00000    0.05489   -0.15909
  9 O     2.62262    0.01824   -0.24595
 10 O    -2.62262    0.01824   -0.24595
 11 O     0.00000   -0.03295    2.20327
 12 O     0.00000    0.00670    0.02506
 13 Mo    0.00000   -0.15550   -0.03074
 14 Mo    0.00000   -0.00256   -0.02185
 15 O    -0.00288    0.01183    0.01473
 16 O     0.00288    0.01183    0.01473
 17 O     0.00000   -0.09727    0.58902
 18 O    -0.00000    0.00221   -0.03072
 19 Mo   -0.00000    0.02672    0.04889
 20 Mo   -0.00000    0.09312   -1.52193
 21 O    -0.11678    0.15353    0.24269
 22 O     0.11678    0.15353    0.24269
 23 O    -0.00000    0.02557   -0.07344
 24 O     0.00000   -0.00310    0.77357
 25 Mo    0.00000   -0.00115   -3.10641
 26 Mo    0.00000   -0.00192    2.36040
 27 O     2.47694   -0.00047   -0.42453
 28 O    -2.47694   -0.00047   -0.42453
 29 O    -0.00000    0.00628    2.32491
 30 O     0.00000   -0.01758   -2.99844
 31 Mo   -0.00000    0.25916   -0.09306
 32 Mo    0.00000   -0.01419    0.02349
 33 O     2.61374   -0.03248   -0.26507
 34 O    -2.61374   -0.03248   -0.26507
 35 O    -0.00000    0.03294    2.21863
 36 O     0.00000   -0.03008    0.04777
 37 Mo   -0.00000    0.17474   -0.07447
 38 Mo    0.00000    0.00671   -0.02516
 39 O     0.00081   -0.00857    0.01182
 40 O    -0.00081   -0.00857    0.01182
 41 O     0.00000   -0.04336    0.00072
 42 O     0.00000   -0.01310    0.01579
 43 Mo    0.00000   -0.02293    0.09468
 44 Mo    0.00000   -0.02944    0.06457
 45 O    -0.17150   -0.20066    0.10187
 46 O     0.17150   -0.20066    0.10187
 47 O     0.00000   -0.00463   -0.01738
 48 O     0.00000   -0.00194    0.76720
 49 Mo   -0.00000    0.01654   -3.08972
 50 Mo   -0.00000    0.00412    2.34243
 51 O     2.47154    0.00022   -0.42611
 52 O    -2.47154    0.00022   -0.42611
 53 O    -0.00000    0.01825    2.33799
 54 O    -0.00000    0.00627   -2.99474
 55 Mo    0.00000   -0.02924    0.12982
 56 Mo    0.00000   -0.01460   -0.04200
 57 O     2.60227    0.02494   -0.27601
 58 O    -2.60227    0.02494   -0.27601
 59 O     0.00000   -0.07541    2.42848
 60 O    -0.00000    0.01651    0.04038
 61 Mo   -0.00000    0.01055   -0.03508
 62 Mo    0.00000    0.00189   -0.02324
 63 O    -0.00187    0.00236    0.00229
 64 O     0.00187    0.00236    0.00229
 65 O    -0.00000    0.05374   -0.08044
 66 O    -0.00000    0.01740    0.02234
 67 Mo   -0.00000    0.01555    0.03202
 68 Mo   -0.00000    0.08561    0.12185
 69 O    -0.02492   -0.01376    0.02879
 70 O     0.02492   -0.01376    0.02879
 71 O     0.00000   -0.02063   -0.02875
 72 N    -0.00000    0.31333    0.18603
 73 N     0.00000   -0.42778   -0.22766
 74 O     0.00000   -0.04479    0.05619

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
                                   
            O                      
                   O               
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.387924   27.478914    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.334788   28.052593    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.108915   24.645373    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:05:21  -3.28   +inf  -637.465432    3      1      
iter:   2  11:08:45  -3.79  -3.21  -637.537540    2      1      
iter:   3  11:12:10  -4.11  -2.59  -637.457326    3      1      
iter:   4  11:15:35  -4.80  -3.54  -637.455495    3      1      
iter:   5  11:18:59  -4.74  -3.96  -637.455409    3      1      
iter:   6  11:22:23  -5.08  -4.00  -637.455150    2      1      
iter:   7  11:25:46  -5.76  -4.37  -637.455250    2      1      
iter:   8  11:29:10  -5.84  -4.38  -637.454406    2      1      
iter:   9  11:32:33  -6.09  -4.00  -637.455053    2      1      
iter:  10  11:35:57  -6.38  -4.72  -637.455101    2      1      
iter:  11  11:39:22  -6.64  -4.70  -637.454899    2      1      
iter:  12  11:42:49  -6.86  -4.50  -637.455051    2      1      
iter:  13  11:46:05  -7.29  -4.74  -637.455051    2      1      
iter:  14  11:48:54  -7.37  -5.00  -637.454946    2      1      
iter:  15  11:51:43  -7.46  -4.89  -637.455020    2      1      

Converged after 15 iterations.

Dipole moment: (-59.239866, -42.706244, -0.339188) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.234896
Potential:     -424.390286
External:        +0.000000
XC:            -437.550583
Entropy (-ST):   -1.244707
Local:          +12.873306
--------------------------
Free energy:   -638.077373
Extrapolated:  -637.455020

Fermi level: -5.18362

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05458    0.04795
  0   319     -5.00107    0.03084
  0   320     -4.99436    0.02910
  0   321     -4.97287    0.02408

  1   318     -5.30055    0.33912
  1   319     -5.28008    0.32180
  1   320     -5.26053    0.30371
  1   321     -5.20046    0.24090



Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.78206
  1 Mo    0.00000   -0.02408   -3.07209
  2 Mo    0.00000   -0.00342    2.34870
  3 O     2.47247    0.00105   -0.42431
  4 O    -2.47247    0.00105   -0.42431
  5 O     0.00000   -0.01752    2.34303
  6 O    -0.00000    0.00138   -3.02062
  7 Mo    0.00000   -0.18160   -0.17324
  8 Mo   -0.00000    0.05492   -0.15968
  9 O     2.62277    0.01826   -0.24612
 10 O    -2.62277    0.01826   -0.24612
 11 O     0.00000   -0.03295    2.20346
 12 O     0.00000    0.00664    0.02510
 13 Mo    0.00000   -0.15552   -0.03020
 14 Mo    0.00000   -0.00253   -0.02150
 15 O    -0.00283    0.01187    0.01495
 16 O     0.00283    0.01187    0.01495
 17 O     0.00000   -0.09745    0.58883
 18 O    -0.00000    0.00221   -0.03060
 19 Mo   -0.00000    0.02669    0.04986
 20 Mo   -0.00000    0.09329   -1.52133
 21 O    -0.11691    0.15349    0.24412
 22 O     0.11691    0.15349    0.24412
 23 O    -0.00000    0.02558   -0.07311
 24 O     0.00000   -0.00311    0.77321
 25 Mo    0.00000   -0.00116   -3.10736
 26 Mo    0.00000   -0.00196    2.35867
 27 O     2.47637   -0.00050   -0.42544
 28 O    -2.47637   -0.00050   -0.42544
 29 O    -0.00000    0.00627    2.32436
 30 O     0.00000   -0.01759   -2.99912
 31 Mo   -0.00000    0.25918   -0.09291
 32 Mo    0.00000   -0.01422    0.02303
 33 O     2.61388   -0.03249   -0.26526
 34 O    -2.61388   -0.03249   -0.26526
 35 O    -0.00000    0.03293    2.21887
 36 O     0.00000   -0.03007    0.04797
 37 Mo   -0.00000    0.17489   -0.07386
 38 Mo    0.00000    0.00663   -0.02482
 39 O     0.00083   -0.00855    0.01211
 40 O    -0.00083   -0.00855    0.01211
 41 O     0.00000   -0.04358    0.00118
 42 O     0.00000   -0.01304    0.01595
 43 Mo    0.00000   -0.02295    0.09544
 44 Mo    0.00000   -0.03073    0.06823
 45 O    -0.17118   -0.20099    0.10268
 46 O     0.17118   -0.20099    0.10268
 47 O     0.00000   -0.00452   -0.01663
 48 O     0.00000   -0.00192    0.76683
 49 Mo   -0.00000    0.01654   -3.09066
 50 Mo   -0.00000    0.00416    2.34073
 51 O     2.47102    0.00021   -0.42701
 52 O    -2.47102    0.00021   -0.42701
 53 O    -0.00000    0.01825    2.33742
 54 O    -0.00000    0.00628   -2.99540
 55 Mo    0.00000   -0.02923    0.13000
 56 Mo    0.00000   -0.01460   -0.04254
 57 O     2.60243    0.02493   -0.27619
 58 O    -2.60243    0.02493   -0.27619
 59 O     0.00000   -0.07540    2.42869
 60 O    -0.00000    0.01650    0.04058
 61 Mo   -0.00000    0.01069   -0.03459
 62 Mo    0.00000    0.00193   -0.02287
 63 O    -0.00169    0.00229    0.00263
 64 O     0.00169    0.00229    0.00263
 65 O    -0.00000    0.05350   -0.08047
 66 O    -0.00000    0.01730    0.02257
 67 Mo   -0.00000    0.01547    0.03192
 68 Mo   -0.00000    0.08647    0.12291
 69 O    -0.02548   -0.01408    0.03076
 70 O     0.02548   -0.01408    0.03076
 71 O     0.00000   -0.02055   -0.02790
 72 N    -0.00000    0.27394    0.13840
 73 N     0.00000   -0.23240   -0.15764
 74 O     0.00000   -0.03773    0.05171

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
                                   
            O                      
                   O               
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.399873   27.474742    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.344672   28.050931    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.108358   24.645466    ( 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  12:05:51  -3.29   +inf  -637.456419    3      1      
iter:   2  12:09:13  -4.15  -3.72  -637.457358    3      1      
iter:   3  12:12:31  -4.67  -3.22  -637.456439    3      1      
iter:   4  12:15:49  -5.04  -3.87  -637.455634    3      1      
iter:   5  12:19:07  -4.83  -3.89  -637.455841    3      1      
iter:   6  12:22:26  -5.41  -4.11  -637.455279    2      1      
iter:   7  12:25:46  -5.97  -4.50  -637.455459    2      1      
iter:   8  12:29:05  -5.82  -4.37  -637.454860    2      1      
iter:   9  12:32:25  -6.39  -4.16  -637.455261    2      1      
iter:  10  12:35:43  -6.53  -4.69  -637.455217    2      1      
iter:  11  12:39:00  -6.70  -5.00  -637.455184    2      1      
iter:  12  12:42:18  -7.17  -4.98  -637.455309    2      1      
iter:  13  12:45:35  -7.19  -4.81  -637.455174    2      1      
iter:  14  12:48:48  -7.31  -4.91  -637.455088    2      1      
iter:  15  12:51:34  -7.40  -4.50  -637.455244    2      1      

Converged after 15 iterations.

Dipole moment: (-59.239879, -42.706167, -0.339055) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.308691
Potential:     -424.449476
External:        +0.000000
XC:            -437.565281
Entropy (-ST):   -1.244660
Local:          +12.873152
--------------------------
Free energy:   -638.077574
Extrapolated:  -637.455244

Fermi level: -5.18369

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05443    0.04787
  0   319     -5.00111    0.03083
  0   320     -4.99456    0.02913
  0   321     -4.97303    0.02410

  1   318     -5.30064    0.33913
  1   319     -5.27998    0.32165
  1   320     -5.26076    0.30385
  1   321     -5.20037    0.24071



Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.78251
  1 Mo    0.00000   -0.02408   -3.07207
  2 Mo    0.00000   -0.00341    2.34889
  3 O     2.47214    0.00105   -0.42417
  4 O    -2.47214    0.00105   -0.42417
  5 O     0.00000   -0.01749    2.34282
  6 O    -0.00000    0.00137   -3.02042
  7 Mo    0.00000   -0.18156   -0.17351
  8 Mo   -0.00000    0.05493   -0.16015
  9 O     2.62263    0.01826   -0.24649
 10 O    -2.62263    0.01826   -0.24649
 11 O     0.00000   -0.03291    2.20262
 12 O     0.00000    0.00662    0.02448
 13 Mo    0.00000   -0.15535   -0.03090
 14 Mo    0.00000   -0.00253   -0.02216
 15 O    -0.00260    0.01188    0.01438
 16 O     0.00260    0.01188    0.01438
 17 O     0.00000   -0.09769    0.58829
 18 O    -0.00000    0.00222   -0.03080
 19 Mo   -0.00000    0.02668    0.04857
 20 Mo   -0.00000    0.09361   -1.52297
 21 O    -0.11666    0.15360    0.24337
 22 O     0.11666    0.15360    0.24337
 23 O    -0.00000    0.02562   -0.07319
 24 O     0.00000   -0.00311    0.77368
 25 Mo    0.00000   -0.00115   -3.10732
 26 Mo    0.00000   -0.00199    2.35882
 27 O     2.47605   -0.00050   -0.42530
 28 O    -2.47605   -0.00050   -0.42530
 29 O    -0.00000    0.00626    2.32423
 30 O     0.00000   -0.01757   -2.99899
 31 Mo   -0.00000    0.25917   -0.09322
 32 Mo    0.00000   -0.01425    0.02258
 33 O     2.61373   -0.03248   -0.26562
 34 O    -2.61373   -0.03248   -0.26562
 35 O    -0.00000    0.03292    2.21820
 36 O     0.00000   -0.03012    0.04740
 37 Mo   -0.00000    0.17466   -0.07450
 38 Mo    0.00000    0.00675   -0.02578
 39 O     0.00108   -0.00852    0.01162
 40 O    -0.00108   -0.00852    0.01162
 41 O     0.00000   -0.04376    0.00122
 42 O     0.00000   -0.01312    0.01591
 43 Mo    0.00000   -0.02285    0.09439
 44 Mo    0.00000   -0.03208    0.07100
 45 O    -0.17105   -0.20097    0.10169
 46 O     0.17105   -0.20097    0.10169
 47 O     0.00000   -0.00506   -0.01677
 48 O     0.00000   -0.00192    0.76729
 49 Mo   -0.00000    0.01654   -3.09062
 50 Mo   -0.00000    0.00418    2.34088
 51 O     2.47070    0.00021   -0.42687
 52 O    -2.47070    0.00021   -0.42687
 53 O    -0.00000    0.01824    2.33721
 54 O    -0.00000    0.00627   -2.99527
 55 Mo    0.00000   -0.02925    0.12981
 56 Mo    0.00000   -0.01459   -0.04301
 57 O     2.60226    0.02492   -0.27657
 58 O    -2.60226    0.02492   -0.27657
 59 O     0.00000   -0.07541    2.42804
 60 O    -0.00000    0.01657    0.03982
 61 Mo   -0.00000    0.01085   -0.03542
 62 Mo    0.00000    0.00176   -0.02358
 63 O    -0.00170    0.00220    0.00216
 64 O     0.00170    0.00220    0.00216
 65 O    -0.00000    0.05362   -0.08097
 66 O    -0.00000    0.01734    0.02229
 67 Mo   -0.00000    0.01525    0.03003
 68 Mo   -0.00000    0.08699    0.12196
 69 O    -0.02584   -0.01453    0.03054
 70 O     0.02584   -0.01453    0.03054
 71 O     0.00000   -0.01999   -0.02777
 72 N    -0.00000    0.14605    0.13097
 73 N     0.00000   -0.21332   -0.12087
 74 O     0.00000   -0.03506    0.04558

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
                                   
            O                      
                   O               
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.398821   27.476356    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.343840   28.049429    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.104776   24.646116    ( 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  13:06:30  -4.20   +inf  -637.462475    3      1      
iter:   2  13:09:54  -3.63  -3.09  -637.744721    3      1      
iter:   3  13:13:15  -3.85  -2.41  -637.455688    3      1      
iter:   4  13:16:35  -4.57  -4.06  -637.455710    2      1      
iter:   5  13:19:54  -5.02  -4.17  -637.455586    3      1      
iter:   6  13:23:10  -5.31  -4.18  -637.455811    2      1      
iter:   7  13:26:28  -5.59  -4.38  -637.455595    3      1      
iter:   8  13:29:45  -5.87  -4.51  -637.455787    3      1      
iter:   9  13:33:05  -6.08  -4.45  -637.455553    2      1      
iter:  10  13:36:28  -6.63  -4.76  -637.455659    2      1      
iter:  11  13:39:49  -6.76  -4.73  -637.455574    2      1      
iter:  12  13:43:01  -7.16  -4.84  -637.455570    2      1      
iter:  13  13:45:40  -7.30  -4.90  -637.455577    2      1      
iter:  14  13:48:15  -7.49  -5.05  -637.455561    2      1      

Converged after 14 iterations.

Dipole moment: (-59.239866, -42.704994, -0.343706) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.493836
Potential:     -424.600133
External:        +0.000000
XC:            -437.601822
Entropy (-ST):   -1.244771
Local:          +12.874944
--------------------------
Free energy:   -638.077946
Extrapolated:  -637.455561

Fermi level: -5.18771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05867    0.04795
  0   319     -5.00519    0.03085
  0   320     -4.99840    0.02909
  0   321     -4.97696    0.02408

  1   318     -5.30458    0.33907
  1   319     -5.28408    0.32172
  1   320     -5.26460    0.30368
  1   321     -5.20462    0.24097



Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.78258
  1 Mo    0.00000   -0.02409   -3.07134
  2 Mo    0.00000   -0.00341    2.34959
  3 O     2.47283    0.00106   -0.42409
  4 O    -2.47283    0.00106   -0.42409
  5 O     0.00000   -0.01749    2.34305
  6 O    -0.00000    0.00136   -3.01954
  7 Mo    0.00000   -0.18159   -0.17280
  8 Mo   -0.00000    0.05494   -0.15982
  9 O     2.62258    0.01824   -0.24617
 10 O    -2.62258    0.01824   -0.24617
 11 O     0.00000   -0.03294    2.20320
 12 O     0.00000    0.00648    0.02498
 13 Mo    0.00000   -0.15525   -0.03053
 14 Mo    0.00000   -0.00252   -0.02215
 15 O    -0.00280    0.01186    0.01462
 16 O     0.00280    0.01186    0.01462
 17 O     0.00000   -0.09839    0.58884
 18 O    -0.00000    0.00216   -0.03080
 19 Mo   -0.00000    0.02703    0.04883
 20 Mo   -0.00000    0.09504   -1.52416
 21 O    -0.11671    0.15357    0.24320
 22 O     0.11671    0.15357    0.24320
 23 O    -0.00000    0.02545   -0.07533
 24 O     0.00000   -0.00312    0.77374
 25 Mo    0.00000   -0.00114   -3.10657
 26 Mo    0.00000   -0.00199    2.35954
 27 O     2.47672   -0.00050   -0.42522
 28 O    -2.47672   -0.00050   -0.42522
 29 O    -0.00000    0.00626    2.32454
 30 O     0.00000   -0.01763   -2.99805
 31 Mo   -0.00000    0.25919   -0.09253
 32 Mo    0.00000   -0.01428    0.02300
 33 O     2.61369   -0.03248   -0.26530
 34 O    -2.61369   -0.03248   -0.26530
 35 O    -0.00000    0.03291    2.21867
 36 O     0.00000   -0.03013    0.04798
 37 Mo   -0.00000    0.17498   -0.07376
 38 Mo    0.00000    0.00663   -0.02548
 39 O     0.00090   -0.00853    0.01177
 40 O    -0.00090   -0.00853    0.01177
 41 O     0.00000   -0.04485    0.00248
 42 O     0.00000   -0.01304    0.01590
 43 Mo    0.00000   -0.02325    0.09455
 44 Mo    0.00000   -0.03358    0.10075
 45 O    -0.17013   -0.20111    0.09929
 46 O     0.17013   -0.20111    0.09929
 47 O     0.00000   -0.00404   -0.01871
 48 O     0.00000   -0.00191    0.76732
 49 Mo   -0.00000    0.01653   -3.08988
 50 Mo   -0.00000    0.00418    2.34161
 51 O     2.47139    0.00021   -0.42679
 52 O    -2.47139    0.00021   -0.42679
 53 O    -0.00000    0.01823    2.33747
 54 O    -0.00000    0.00634   -2.99434
 55 Mo    0.00000   -0.02926    0.13052
 56 Mo    0.00000   -0.01458   -0.04273
 57 O     2.60222    0.02492   -0.27624
 58 O    -2.60222    0.02492   -0.27624
 59 O     0.00000   -0.07538    2.42855
 60 O    -0.00000    0.01648    0.04043
 61 Mo   -0.00000    0.01133   -0.03524
 62 Mo    0.00000    0.00191   -0.02323
 63 O    -0.00188    0.00223    0.00237
 64 O     0.00188    0.00223    0.00237
 65 O    -0.00000    0.05316   -0.08026
 66 O    -0.00000    0.01720    0.02245
 67 Mo   -0.00000    0.01450    0.03070
 68 Mo   -0.00000    0.08905    0.12171
 69 O    -0.02793   -0.01608    0.03329
 70 O     0.02793   -0.01608    0.03329
 71 O     0.00000   -0.02008   -0.02928
 72 N     0.00000   -0.00486    0.01504
 73 N     0.00000   -0.03399   -0.04513
 74 O     0.00000   -0.03050    0.00885

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
                                   
            O                      
                   O               
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.410909   27.476169    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.354723   28.043399    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.094221   24.647963    ( 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  14:00:22  -3.03   +inf  -637.465794    4      1      
iter:   2  14:03:44  -3.70  -3.17  -637.517883    4      1      
iter:   3  14:07:07  -4.06  -2.73  -637.461470    3      1      
iter:   4  14:10:33  -4.55  -3.00  -637.455822    3      1      
iter:   5  14:13:57  -4.72  -3.81  -637.455657    3      1      
iter:   6  14:17:21  -4.76  -3.82  -637.454491    3      1      
iter:   7  14:20:42  -5.00  -4.04  -637.454799    3      1      
iter:   8  14:24:00  -5.31  -4.05  -637.454073    3      1      
iter:   9  14:27:23  -5.56  -4.36  -637.454196    3      1      
iter:  10  14:30:44  -6.12  -4.35  -637.454835    3      1      
iter:  11  14:34:03  -6.13  -3.90  -637.453940    3      1      
iter:  12  14:37:21  -6.32  -4.44  -637.454039    3      1      
iter:  13  14:40:39  -6.65  -4.58  -637.454050    3      1      
iter:  14  14:43:58  -6.81  -4.68  -637.454037    2      1      
iter:  15  14:47:13  -6.95  -4.87  -637.454092    2      1      
iter:  16  14:50:22  -7.29  -4.81  -637.453924    2      1      
iter:  17  14:53:31  -7.66  -4.76  -637.454055    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239947, -42.703739, -0.344731) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.879325
Potential:     -424.892313
External:        +0.000000
XC:            -437.695645
Entropy (-ST):   -1.244677
Local:          +12.876916
--------------------------
Free energy:   -638.076394
Extrapolated:  -637.454055

Fermi level: -5.18927

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06011    0.04791
  0   319     -5.00677    0.03085
  0   320     -4.99998    0.02909
  0   321     -4.97839    0.02405

  1   318     -5.30624    0.33915
  1   319     -5.28562    0.32170
  1   320     -5.26635    0.30386
  1   321     -5.20601    0.24078



Forces in eV/Ang:
  0 O    -0.00000    0.00705    0.78161
  1 Mo    0.00000   -0.02416   -3.07330
  2 Mo    0.00000   -0.00342    2.34689
  3 O     2.47234    0.00105   -0.42492
  4 O    -2.47234    0.00105   -0.42492
  5 O     0.00000   -0.01750    2.34292
  6 O    -0.00000    0.00137   -3.02026
  7 Mo    0.00000   -0.18163   -0.17297
  8 Mo   -0.00000    0.05503   -0.15974
  9 O     2.62267    0.01824   -0.24617
 10 O    -2.62267    0.01824   -0.24617
 11 O     0.00000   -0.03296    2.20326
 12 O     0.00000    0.00643    0.02492
 13 Mo    0.00000   -0.15491   -0.03090
 14 Mo    0.00000   -0.00241   -0.02221
 15 O    -0.00268    0.01190    0.01473
 16 O     0.00268    0.01190    0.01473
 17 O     0.00000   -0.10055    0.58711
 18 O    -0.00000    0.00208   -0.03088
 19 Mo   -0.00000    0.02700    0.05202
 20 Mo   -0.00000    0.09828   -1.52029
 21 O    -0.11648    0.15377    0.24549
 22 O     0.11648    0.15377    0.24549
 23 O    -0.00000    0.02622   -0.07295
 24 O     0.00000   -0.00313    0.77275
 25 Mo    0.00000   -0.00113   -3.10862
 26 Mo    0.00000   -0.00198    2.35682
 27 O     2.47622   -0.00050   -0.42604
 28 O    -2.47622   -0.00050   -0.42604
 29 O    -0.00000    0.00626    2.32436
 30 O     0.00000   -0.01760   -2.99882
 31 Mo   -0.00000    0.25919   -0.09274
 32 Mo    0.00000   -0.01438    0.02298
 33 O     2.61382   -0.03249   -0.26530
 34 O    -2.61382   -0.03249   -0.26530
 35 O    -0.00000    0.03294    2.21880
 36 O     0.00000   -0.03014    0.04799
 37 Mo   -0.00000    0.17556   -0.07362
 38 Mo    0.00000    0.00662   -0.02602
 39 O     0.00122   -0.00852    0.01186
 40 O    -0.00122   -0.00852    0.01186
 41 O     0.00000   -0.04750    0.00548
 42 O     0.00000   -0.01299    0.01610
 43 Mo    0.00000   -0.02311    0.09822
 44 Mo    0.00000   -0.05465    0.19428
 45 O    -0.16758   -0.20252    0.09711
 46 O     0.16758   -0.20252    0.09711
 47 O     0.00000   -0.00307   -0.01611
 48 O     0.00000   -0.00192    0.76632
 49 Mo   -0.00000    0.01660   -3.09186
 50 Mo   -0.00000    0.00418    2.33890
 51 O     2.47090    0.00021   -0.42762
 52 O    -2.47090    0.00021   -0.42762
 53 O    -0.00000    0.01825    2.33736
 54 O    -0.00000    0.00632   -2.99509
 55 Mo    0.00000   -0.02925    0.13037
 56 Mo    0.00000   -0.01456   -0.04274
 57 O     2.60233    0.02490   -0.27622
 58 O    -2.60233    0.02490   -0.27622
 59 O     0.00000   -0.07540    2.42852
 60 O    -0.00000    0.01595    0.04058
 61 Mo   -0.00000    0.01298   -0.03690
 62 Mo    0.00000    0.00180   -0.02371
 63 O    -0.00159    0.00209    0.00271
 64 O     0.00159    0.00209    0.00271
 65 O    -0.00000    0.05200   -0.08043
 66 O    -0.00000    0.01687    0.02261
 67 Mo   -0.00000    0.01231    0.03238
 68 Mo   -0.00000    0.09724    0.12680
 69 O    -0.03393   -0.02143    0.04157
 70 O     0.03393   -0.02143    0.04157
 71 O     0.00000   -0.01930   -0.02614
 72 N     0.00000   -0.45475   -0.28936
 73 N    -0.00000    0.46323    0.25502
 74 O    -0.00000    0.04560   -0.09507

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
                                   
            O                      
                   O               
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.423027   27.475020    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.365566   28.039150    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.087207   24.649199    ( 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  15:10:36  -3.14   +inf  -637.458706    3      1      
iter:   2  15:13:49  -3.58  -3.11  -637.679053    3      1      
iter:   3  15:16:57  -3.92  -2.46  -637.451697    3      1      
iter:   4  15:20:08  -4.51  -3.63  -637.452491    3      1      
iter:   5  15:23:20  -4.77  -3.83  -637.452043    3      1      
iter:   6  15:26:34  -4.91  -3.88  -637.451903    3      1      
iter:   7  15:29:57  -5.37  -4.03  -637.451773    2      1      
iter:   8  15:33:20  -5.47  -4.25  -637.451323    3      1      
iter:   9  15:36:44  -6.01  -4.39  -637.452259    2      1      
iter:  10  15:40:08  -5.91  -3.99  -637.451302    2      1      
iter:  11  15:43:32  -6.30  -4.30  -637.451543    3      1      
iter:  12  15:46:55  -6.49  -4.32  -637.451407    2      1      
iter:  13  15:50:16  -6.77  -4.70  -637.451497    2      1      
iter:  14  15:53:37  -6.90  -4.60  -637.451393    2      1      
iter:  15  15:56:52  -7.09  -4.93  -637.451520    2      1      
iter:  16  16:00:02  -7.31  -4.79  -637.451366    2      1      
iter:  17  16:02:45  -7.61  -4.97  -637.451376    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239932, -42.702889, -0.346292) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +213.209560
Potential:     -425.155376
External:        +0.000000
XC:            -437.762613
Entropy (-ST):   -1.244806
Local:          +12.879455
--------------------------
Free energy:   -638.073779
Extrapolated:  -637.451376

Fermi level: -5.19037

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06145    0.04800
  0   319     -5.00798    0.03088
  0   320     -5.00076    0.02901
  0   321     -4.97937    0.02403

  1   318     -5.30728    0.33910
  1   319     -5.28685    0.32181
  1   320     -5.26724    0.30366
  1   321     -5.20734    0.24103



Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.78201
  1 Mo    0.00000   -0.02421   -3.07222
  2 Mo    0.00000   -0.00343    2.34855
  3 O     2.47287    0.00105   -0.42434
  4 O    -2.47287    0.00105   -0.42434
  5 O     0.00000   -0.01751    2.34328
  6 O    -0.00000    0.00137   -3.01971
  7 Mo    0.00000   -0.18159   -0.17244
  8 Mo   -0.00000    0.05507   -0.15934
  9 O     2.62273    0.01824   -0.24598
 10 O    -2.62273    0.01824   -0.24598
 11 O     0.00000   -0.03301    2.20326
 12 O     0.00000    0.00632    0.02496
 13 Mo    0.00000   -0.15465   -0.03083
 14 Mo    0.00000   -0.00235   -0.02231
 15 O    -0.00276    0.01183    0.01470
 16 O     0.00276    0.01183    0.01470
 17 O     0.00000   -0.10201    0.58755
 18 O    -0.00000    0.00203   -0.03088
 19 Mo   -0.00000    0.02745    0.05200
 20 Mo   -0.00000    0.10037   -1.52265
 21 O    -0.11644    0.15384    0.24477
 22 O     0.11644    0.15384    0.24477
 23 O    -0.00000    0.02629   -0.07416
 24 O     0.00000   -0.00313    0.77315
 25 Mo    0.00000   -0.00112   -3.10754
 26 Mo    0.00000   -0.00197    2.35849
 27 O     2.47676   -0.00052   -0.42546
 28 O    -2.47676   -0.00052   -0.42546
 29 O    -0.00000    0.00625    2.32472
 30 O     0.00000   -0.01765   -2.99826
 31 Mo   -0.00000    0.25914   -0.09224
 32 Mo    0.00000   -0.01446    0.02334
 33 O     2.61391   -0.03251   -0.26512
 34 O    -2.61391   -0.03251   -0.26512
 35 O    -0.00000    0.03290    2.21881
 36 O     0.00000   -0.03019    0.04803
 37 Mo   -0.00000    0.17609   -0.07292
 38 Mo    0.00000    0.00661   -0.02578
 39 O     0.00119   -0.00851    0.01172
 40 O    -0.00119   -0.00851    0.01172
 41 O     0.00000   -0.04945    0.00735
 42 O     0.00000   -0.01300    0.01583
 43 Mo    0.00000   -0.02327    0.09841
 44 Mo    0.00000   -0.06746    0.25307
 45 O    -0.16572   -0.20323    0.09284
 46 O     0.16572   -0.20323    0.09284
 47 O     0.00000   -0.00176   -0.01733
 48 O     0.00000   -0.00191    0.76668
 49 Mo   -0.00000    0.01663   -3.09076
 50 Mo   -0.00000    0.00420    2.34054
 51 O     2.47145    0.00022   -0.42704
 52 O    -2.47145    0.00022   -0.42704
 53 O    -0.00000    0.01827    2.33773
 54 O    -0.00000    0.00638   -2.99455
 55 Mo    0.00000   -0.02925    0.13090
 56 Mo    0.00000   -0.01451   -0.04246
 57 O     2.60238    0.02490   -0.27605
 58 O    -2.60238    0.02490   -0.27605
 59 O     0.00000   -0.07536    2.42850
 60 O    -0.00000    0.01572    0.04073
 61 Mo   -0.00000    0.01396   -0.03744
 62 Mo    0.00000    0.00178   -0.02355
 63 O    -0.00183    0.00208    0.00256
 64 O     0.00183    0.00208    0.00256
 65 O    -0.00000    0.05136   -0.07963
 66 O    -0.00000    0.01666    0.02246
 67 Mo   -0.00000    0.01041    0.03242
 68 Mo   -0.00000    0.10142    0.12652
 69 O    -0.03851   -0.02493    0.04625
 70 O     0.03851   -0.02493    0.04625
 71 O     0.00000   -0.01890   -0.02649
 72 N     0.00000   -0.84258   -0.48316
 73 N    -0.00000    0.80246    0.43367
 74 O    -0.00000    0.08153   -0.16181

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
                                   
            O                      
                   O               
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.421500   27.473598    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.365905   28.046501    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.095667   24.648602    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:19:02  -3.31   +inf  -637.532507    4      1      
iter:   2  16:22:20  -2.91  -2.71  -638.699197    3      1      
iter:   3  16:25:45  -3.34  -2.04  -637.484660    4      1      
iter:   4  16:29:10  -3.73  -2.91  -637.459186    3      1      
iter:   5  16:32:34  -4.34  -3.66  -637.457689    3      1      
iter:   6  16:35:56  -4.49  -3.79  -637.456833    3      1      
iter:   7  16:39:20  -4.66  -3.93  -637.455844    3      1      
iter:   8  16:42:43  -4.78  -3.89  -637.457179    3      1      
iter:   9  16:46:06  -5.05  -3.73  -637.455004    3      1      
iter:  10  16:49:29  -5.38  -3.90  -637.455010    3      1      
iter:  11  16:52:48  -6.00  -4.21  -637.455242    2      1      
iter:  12  16:56:09  -6.07  -4.26  -637.455078    2      1      
iter:  13  16:59:32  -6.34  -4.37  -637.454999    3      1      
iter:  14  17:02:50  -6.22  -4.45  -637.455353    3      1      
iter:  15  17:06:09  -6.61  -4.30  -637.455023    3      1      
iter:  16  17:09:28  -6.78  -4.61  -637.455052    3      1      
iter:  17  17:12:34  -6.78  -4.79  -637.455075    3      1      
iter:  18  17:15:25  -7.12  -5.01  -637.455030    2      1      
iter:  19  17:18:08  -7.56  -5.04  -637.455072    2      1      

Converged after 19 iterations.

Dipole moment: (-59.239881, -42.704918, -0.341942) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.332343
Potential:     -424.469384
External:        +0.000000
XC:            -437.573436
Entropy (-ST):   -1.244701
Local:          +12.877756
--------------------------
Free energy:   -638.077422
Extrapolated:  -637.455072

Fermi level: -5.18659

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05740    0.04790
  0   319     -5.00411    0.03086
  0   320     -4.99718    0.02906
  0   321     -4.97580    0.02407

  1   318     -5.30355    0.33915
  1   319     -5.28294    0.32170
  1   320     -5.26363    0.30382
  1   321     -5.20337    0.24082



Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.78311
  1 Mo    0.00000   -0.02415   -3.07133
  2 Mo    0.00000   -0.00340    2.34987
  3 O     2.47243    0.00105   -0.42355
  4 O    -2.47243    0.00105   -0.42355
  5 O     0.00000   -0.01748    2.34269
  6 O    -0.00000    0.00139   -3.02042
  7 Mo    0.00000   -0.18152   -0.17287
  8 Mo   -0.00000    0.05503   -0.15970
  9 O     2.62267    0.01825   -0.24620
 10 O    -2.62267    0.01825   -0.24620
 11 O     0.00000   -0.03294    2.20334
 12 O     0.00000    0.00652    0.02509
 13 Mo    0.00000   -0.15507   -0.03027
 14 Mo    0.00000   -0.00236   -0.02148
 15 O    -0.00267    0.01187    0.01513
 16 O     0.00267    0.01187    0.01513
 17 O     0.00000   -0.10043    0.58960
 18 O    -0.00000    0.00214   -0.03021
 19 Mo   -0.00000    0.02711    0.04773
 20 Mo   -0.00000    0.09732   -1.52615
 21 O    -0.11635    0.15367    0.24089
 22 O     0.11635    0.15367    0.24089
 23 O    -0.00000    0.02558   -0.07608
 24 O     0.00000   -0.00313    0.77426
 25 Mo    0.00000   -0.00115   -3.10663
 26 Mo    0.00000   -0.00199    2.35981
 27 O     2.47631   -0.00050   -0.42466
 28 O    -2.47631   -0.00050   -0.42466
 29 O    -0.00000    0.00625    2.32412
 30 O     0.00000   -0.01758   -2.99899
 31 Mo   -0.00000    0.25912   -0.09260
 32 Mo    0.00000   -0.01436    0.02289
 33 O     2.61384   -0.03249   -0.26532
 34 O    -2.61384   -0.03249   -0.26532
 35 O    -0.00000    0.03292    2.21880
 36 O     0.00000   -0.03018    0.04806
 37 Mo   -0.00000    0.17549   -0.07314
 38 Mo    0.00000    0.00670   -0.02509
 39 O     0.00119   -0.00850    0.01229
 40 O    -0.00119   -0.00850    0.01229
 41 O     0.00000   -0.04721    0.00624
 42 O     0.00000   -0.01311    0.01626
 43 Mo    0.00000   -0.02302    0.09384
 44 Mo    0.00000   -0.05604    0.21554
 45 O    -0.16804   -0.20167    0.09313
 46 O     0.16804   -0.20167    0.09313
 47 O     0.00000   -0.00258   -0.02026
 48 O     0.00000   -0.00192    0.76781
 49 Mo   -0.00000    0.01660   -3.08987
 50 Mo   -0.00000    0.00418    2.34187
 51 O     2.47098    0.00020   -0.42624
 52 O    -2.47098    0.00020   -0.42624
 53 O    -0.00000    0.01824    2.33711
 54 O    -0.00000    0.00629   -2.99525
 55 Mo    0.00000   -0.02928    0.13041
 56 Mo    0.00000   -0.01458   -0.04271
 57 O     2.60231    0.02490   -0.27627
 58 O    -2.60231    0.02490   -0.27627
 59 O     0.00000   -0.07540    2.42848
 60 O    -0.00000    0.01598    0.04072
 61 Mo   -0.00000    0.01286   -0.03627
 62 Mo    0.00000    0.00168   -0.02280
 63 O    -0.00158    0.00211    0.00304
 64 O     0.00158    0.00211    0.00304
 65 O    -0.00000    0.05263   -0.07905
 66 O    -0.00000    0.01690    0.02279
 67 Mo   -0.00000    0.01191    0.02950
 68 Mo   -0.00000    0.09508    0.12140
 69 O    -0.03417   -0.02146    0.03809
 70 O     0.03417   -0.02146    0.03809
 71 O     0.00000   -0.01898   -0.02938
 72 N     0.00000   -0.06600   -0.02835
 73 N    -0.00000    0.03676    0.02876
 74 O    -0.00000    0.04594   -0.12684

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
                                   
            O                      
                   O               
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.435709   27.472665    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.375724   28.045675    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.093509   24.648981    ( 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  17:26:46  -3.16   +inf  -637.469540    4      1      
iter:   2  17:30:06  -3.43  -3.00  -637.792641    3      1      
iter:   3  17:33:25  -3.82  -2.36  -637.453922    3      1      
iter:   4  17:36:43  -4.36  -3.36  -637.454888    3      1      
iter:   5  17:39:59  -4.72  -3.79  -637.454054    3      1      
iter:   6  17:43:14  -4.75  -3.85  -637.453537    3      1      
iter:   7  17:46:30  -5.10  -3.99  -637.453594    3      1      
iter:   8  17:49:43  -5.32  -4.14  -637.452909    3      1      
iter:   9  17:53:00  -5.67  -4.35  -637.453527    3      1      
iter:  10  17:56:17  -5.82  -4.11  -637.452783    3      1      
iter:  11  17:59:37  -6.26  -4.18  -637.453016    3      1      
iter:  12  18:02:57  -6.32  -4.37  -637.452840    3      1      
iter:  13  18:06:14  -6.53  -4.56  -637.452911    3      1      
iter:  14  18:09:28  -6.85  -4.67  -637.452954    2      1      
iter:  15  18:12:36  -6.96  -4.85  -637.452843    2      1      
iter:  16  18:15:38  -7.11  -4.78  -637.453052    2      1      
iter:  17  18:18:28  -7.56  -4.73  -637.452893    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239939, -42.703822, -0.346407) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.822343
Potential:     -424.846227
External:        +0.000000
XC:            -437.686353
Entropy (-ST):   -1.244764
Local:          +12.879727
--------------------------
Free energy:   -638.075275
Extrapolated:  -637.452893

Fermi level: -5.19072

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06177    0.04799
  0   319     -5.00827    0.03086
  0   320     -5.00121    0.02904
  0   321     -4.97983    0.02405

  1   318     -5.30765    0.33912
  1   319     -5.28720    0.32182
  1   320     -5.26763    0.30370
  1   321     -5.20763    0.24097



Forces in eV/Ang:
  0 O    -0.00000    0.00704    0.78160
  1 Mo    0.00000   -0.02417   -3.07334
  2 Mo    0.00000   -0.00342    2.34721
  3 O     2.47277    0.00105   -0.42480
  4 O    -2.47277    0.00105   -0.42480
  5 O     0.00000   -0.01751    2.34346
  6 O    -0.00000    0.00138   -3.01956
  7 Mo    0.00000   -0.18161   -0.17236
  8 Mo   -0.00000    0.05504   -0.15922
  9 O     2.62275    0.01825   -0.24579
 10 O    -2.62275    0.01825   -0.24579
 11 O     0.00000   -0.03297    2.20340
 12 O     0.00000    0.00645    0.02501
 13 Mo    0.00000   -0.15490   -0.03096
 14 Mo    0.00000   -0.00238   -0.02246
 15 O    -0.00272    0.01183    0.01468
 16 O     0.00272    0.01183    0.01468
 17 O     0.00000   -0.10064    0.58751
 18 O    -0.00000    0.00212   -0.03107
 19 Mo   -0.00000    0.02706    0.05332
 20 Mo   -0.00000    0.09823   -1.51953
 21 O    -0.11667    0.15371    0.24564
 22 O     0.11667    0.15371    0.24564
 23 O    -0.00000    0.02603   -0.07340
 24 O     0.00000   -0.00313    0.77275
 25 Mo    0.00000   -0.00113   -3.10865
 26 Mo    0.00000   -0.00197    2.35714
 27 O     2.47666   -0.00050   -0.42592
 28 O    -2.47666   -0.00050   -0.42592
 29 O    -0.00000    0.00625    2.32484
 30 O     0.00000   -0.01765   -2.99812
 31 Mo   -0.00000    0.25918   -0.09213
 32 Mo    0.00000   -0.01440    0.02351
 33 O     2.61391   -0.03249   -0.26493
 34 O    -2.61391   -0.03249   -0.26493
 35 O    -0.00000    0.03289    2.21892
 36 O     0.00000   -0.03016    0.04804
 37 Mo   -0.00000    0.17560   -0.07359
 38 Mo    0.00000    0.00660   -0.02596
 39 O     0.00117   -0.00848    0.01179
 40 O    -0.00117   -0.00848    0.01179
 41 O     0.00000   -0.04770    0.00636
 42 O     0.00000   -0.01309    0.01576
 43 Mo    0.00000   -0.02289    0.09933
 44 Mo    0.00000   -0.05804    0.24078
 45 O    -0.16777   -0.20197    0.09691
 46 O     0.16777   -0.20197    0.09691
 47 O     0.00000   -0.00218   -0.01627
 48 O     0.00000   -0.00192    0.76630
 49 Mo   -0.00000    0.01660   -3.09189
 50 Mo   -0.00000    0.00417    2.33920
 51 O     2.47133    0.00021   -0.42751
 52 O    -2.47133    0.00021   -0.42751
 53 O    -0.00000    0.01827    2.33788
 54 O    -0.00000    0.00637   -2.99439
 55 Mo    0.00000   -0.02926    0.13097
 56 Mo    0.00000   -0.01455   -0.04225
 57 O     2.60240    0.02490   -0.27586
 58 O    -2.60240    0.02490   -0.27586
 59 O     0.00000   -0.07536    2.42867
 60 O    -0.00000    0.01590    0.04072
 61 Mo   -0.00000    0.01313   -0.03697
 62 Mo    0.00000    0.00182   -0.02381
 63 O    -0.00172    0.00211    0.00253
 64 O     0.00172    0.00211    0.00253
 65 O    -0.00000    0.05199   -0.08052
 66 O    -0.00000    0.01691    0.02234
 67 Mo   -0.00000    0.01134    0.03439
 68 Mo   -0.00000    0.09712    0.12806
 69 O    -0.03546   -0.02235    0.04308
 70 O     0.03546   -0.02235    0.04308
 71 O     0.00000   -0.01953   -0.02613
 72 N     0.00000   -0.53325   -0.32958
 73 N    -0.00000    0.46611    0.30955
 74 O    -0.00000    0.05847   -0.15028

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
                                   
            O                      
                   O               
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.450125   27.471411    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.385779   28.045983    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.092760   24.648989    ( 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  18:30:40  -3.17   +inf  -637.455731    4      1      
iter:   2  18:33:55  -3.97  -3.38  -637.460205    3      1      
iter:   3  18:37:11  -4.37  -3.17  -637.452515    3      1      
iter:   4  18:40:26  -4.88  -3.19  -637.451548    2      1      
iter:   5  18:43:40  -4.84  -3.89  -637.451280    3      1      
iter:   6  18:46:57  -4.89  -3.84  -637.450266    3      1      
iter:   7  18:50:11  -5.42  -4.16  -637.450624    3      1      
iter:   8  18:53:24  -5.52  -4.04  -637.449975    3      1      
iter:   9  18:56:39  -5.62  -4.36  -637.449984    2      1      
iter:  10  18:59:56  -6.32  -4.45  -637.450254    3      1      
iter:  11  19:03:08  -6.18  -4.21  -637.449863    3      1      
iter:  12  19:06:18  -6.23  -4.59  -637.449970    3      1      
iter:  13  19:09:33  -6.92  -4.71  -637.449959    2      1      
iter:  14  19:12:39  -7.02  -4.77  -637.449924    2      1      
iter:  15  19:15:40  -7.14  -4.91  -637.450001    2      1      
iter:  16  19:18:43  -7.37  -4.86  -637.449833    2      1      
iter:  17  19:21:42  -7.51  -4.77  -637.449921    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239933, -42.703977, -0.346227) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +213.322195
Potential:     -425.247018
External:        +0.000000
XC:            -437.784422
Entropy (-ST):   -1.244757
Local:          +12.881703
--------------------------
Free energy:   -638.072300
Extrapolated:  -637.449921

Fermi level: -5.19046

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06145    0.04796
  0   319     -5.00802    0.03087
  0   320     -5.00094    0.02903
  0   321     -4.97959    0.02405

  1   318     -5.30741    0.33913
  1   319     -5.28691    0.32178
  1   320     -5.26740    0.30372
  1   321     -5.20734    0.24093



Forces in eV/Ang:
  0 O    -0.00000    0.00705    0.78194
  1 Mo    0.00000   -0.02417   -3.07264
  2 Mo    0.00000   -0.00341    2.34795
  3 O     2.47265    0.00105   -0.42453
  4 O    -2.47265    0.00105   -0.42453
  5 O     0.00000   -0.01751    2.34313
  6 O    -0.00000    0.00137   -3.02025
  7 Mo    0.00000   -0.18159   -0.17265
  8 Mo   -0.00000    0.05505   -0.15950
  9 O     2.62279    0.01824   -0.24618
 10 O    -2.62279    0.01824   -0.24618
 11 O     0.00000   -0.03299    2.20323
 12 O     0.00000    0.00646    0.02507
 13 Mo    0.00000   -0.15487   -0.03077
 14 Mo    0.00000   -0.00237   -0.02219
 15 O    -0.00269    0.01187    0.01484
 16 O     0.00269    0.01187    0.01484
 17 O     0.00000   -0.10084    0.58788
 18 O    -0.00000    0.00206   -0.03100
 19 Mo   -0.00000    0.02745    0.05249
 20 Mo   -0.00000    0.09845   -1.52107
 21 O    -0.11658    0.15368    0.24496
 22 O     0.11658    0.15368    0.24496
 23 O    -0.00000    0.02602   -0.07414
 24 O     0.00000   -0.00313    0.77309
 25 Mo    0.00000   -0.00114   -3.10796
 26 Mo    0.00000   -0.00198    2.35788
 27 O     2.47653   -0.00050   -0.42565
 28 O    -2.47653   -0.00050   -0.42565
 29 O    -0.00000    0.00626    2.32454
 30 O     0.00000   -0.01762   -2.99882
 31 Mo   -0.00000    0.25916   -0.09243
 32 Mo    0.00000   -0.01440    0.02318
 33 O     2.61394   -0.03249   -0.26532
 34 O    -2.61394   -0.03249   -0.26532
 35 O    -0.00000    0.03291    2.21884
 36 O     0.00000   -0.03017    0.04809
 37 Mo   -0.00000    0.17559   -0.07340
 38 Mo    0.00000    0.00666   -0.02581
 39 O     0.00123   -0.00851    0.01193
 40 O    -0.00123   -0.00851    0.01193
 41 O     0.00000   -0.04793    0.00648
 42 O     0.00000   -0.01287    0.01569
 43 Mo    0.00000   -0.02324    0.09875
 44 Mo    0.00000   -0.05940    0.24027
 45 O    -0.16754   -0.20208    0.09582
 46 O     0.16754   -0.20208    0.09582
 47 O     0.00000   -0.00202   -0.01673
 48 O     0.00000   -0.00192    0.76664
 49 Mo   -0.00000    0.01661   -3.09119
 50 Mo   -0.00000    0.00418    2.33995
 51 O     2.47121    0.00021   -0.42723
 52 O    -2.47121    0.00021   -0.42723
 53 O    -0.00000    0.01826    2.33756
 54 O    -0.00000    0.00634   -2.99509
 55 Mo    0.00000   -0.02926    0.13068
 56 Mo    0.00000   -0.01456   -0.04254
 57 O     2.60242    0.02490   -0.27625
 58 O    -2.60242    0.02490   -0.27625
 59 O     0.00000   -0.07537    2.42854
 60 O    -0.00000    0.01588    0.04074
 61 Mo   -0.00000    0.01327   -0.03697
 62 Mo    0.00000    0.00174   -0.02362
 63 O    -0.00169    0.00210    0.00271
 64 O     0.00169    0.00210    0.00271
 65 O    -0.00000    0.05197   -0.08019
 66 O    -0.00000    0.01675    0.02233
 67 Mo   -0.00000    0.01118    0.03362
 68 Mo   -0.00000    0.09748    0.12692
 69 O    -0.03580   -0.02268    0.04329
 70 O     0.03580   -0.02268    0.04329
 71 O     0.00000   -0.01946   -0.02621
 72 N     0.00000   -0.88482   -0.50409
 73 N    -0.00000    0.82411    0.51947
 74 O    -0.00000    0.06396   -0.15139

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
                                   
            O                      
                   O               
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.464512   27.470286    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.396087   28.046381    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.091868   24.648980    ( 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  19:33:27  -3.17   +inf  -637.450979    3      1      
iter:   2  19:36:42  -3.94  -3.39  -637.473200    3      1      
iter:   3  19:39:57  -4.36  -2.93  -637.446764    3      1      
iter:   4  19:43:07  -4.84  -3.27  -637.447220    3      1      
iter:   5  19:46:19  -4.83  -3.95  -637.447244    3      1      
iter:   6  19:49:31  -4.89  -3.83  -637.446198    3      1      
iter:   7  19:52:47  -5.48  -4.17  -637.446600    2      1      
iter:   8  19:56:02  -5.57  -4.07  -637.446007    3      1      
iter:   9  19:59:20  -5.64  -4.43  -637.446014    3      1      
iter:  10  20:02:36  -6.38  -4.47  -637.446446    3      1      
iter:  11  20:05:52  -6.12  -4.07  -637.445876    3      1      
iter:  12  20:09:16  -6.33  -4.62  -637.445961    2      1      
iter:  13  20:12:41  -6.90  -4.72  -637.445960    2      1      
iter:  14  20:15:58  -7.00  -4.80  -637.445979    2      1      
iter:  15  20:19:10  -7.08  -4.92  -637.446015    2      1      
iter:  16  20:22:15  -7.27  -4.94  -637.445839    2      1      
iter:  17  20:25:05  -7.77  -4.71  -637.445960    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239931, -42.703932, -0.346568) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +213.785413
Potential:     -425.616541
External:        +0.000000
XC:            -437.875273
Entropy (-ST):   -1.244719
Local:          +12.882801
--------------------------
Free energy:   -638.068320
Extrapolated:  -637.445960

Fermi level: -5.19090

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06181    0.04794
  0   319     -5.00844    0.03086
  0   320     -5.00142    0.02904
  0   321     -4.98001    0.02405

  1   318     -5.30786    0.33915
  1   319     -5.28730    0.32175
  1   320     -5.26790    0.30379
  1   321     -5.20772    0.24087



Forces in eV/Ang:
  0 O    -0.00000    0.00705    0.78201
  1 Mo    0.00000   -0.02418   -3.07292
  2 Mo    0.00000   -0.00341    2.34767
  3 O     2.47248    0.00105   -0.42462
  4 O    -2.47248    0.00105   -0.42462
  5 O     0.00000   -0.01750    2.34299
  6 O    -0.00000    0.00138   -3.02036
  7 Mo    0.00000   -0.18161   -0.17280
  8 Mo   -0.00000    0.05505   -0.15967
  9 O     2.62273    0.01823   -0.24623
 10 O    -2.62273    0.01823   -0.24623
 11 O     0.00000   -0.03298    2.20317
 12 O     0.00000    0.00642    0.02492
 13 Mo    0.00000   -0.15486   -0.03090
 14 Mo    0.00000   -0.00236   -0.02228
 15 O    -0.00267    0.01187    0.01473
 16 O     0.00267    0.01187    0.01473
 17 O     0.00000   -0.10106    0.58777
 18 O    -0.00000    0.00206   -0.03099
 19 Mo   -0.00000    0.02746    0.05235
 20 Mo   -0.00000    0.09877   -1.52132
 21 O    -0.11644    0.15371    0.24493
 22 O     0.11644    0.15371    0.24493
 23 O    -0.00000    0.02605   -0.07428
 24 O     0.00000   -0.00313    0.77315
 25 Mo    0.00000   -0.00113   -3.10824
 26 Mo    0.00000   -0.00197    2.35761
 27 O     2.47636   -0.00050   -0.42574
 28 O    -2.47636   -0.00050   -0.42574
 29 O    -0.00000    0.00626    2.32443
 30 O     0.00000   -0.01760   -2.99892
 31 Mo   -0.00000    0.25918   -0.09260
 32 Mo    0.00000   -0.01440    0.02303
 33 O     2.61389   -0.03248   -0.26537
 34 O    -2.61389   -0.03248   -0.26537
 35 O    -0.00000    0.03293    2.21876
 36 O     0.00000   -0.03018    0.04799
 37 Mo   -0.00000    0.17566   -0.07344
 38 Mo    0.00000    0.00664   -0.02602
 39 O     0.00125   -0.00850    0.01186
 40 O    -0.00125   -0.00850    0.01186
 41 O     0.00000   -0.04814    0.00655
 42 O     0.00000   -0.01295    0.01577
 43 Mo    0.00000   -0.02329    0.09871
 44 Mo    0.00000   -0.06096    0.24037
 45 O    -0.16712   -0.20230    0.09537
 46 O     0.16712   -0.20230    0.09537
 47 O     0.00000   -0.00218   -0.01675
 48 O     0.00000   -0.00192    0.76670
 49 Mo   -0.00000    0.01661   -3.09146
 50 Mo   -0.00000    0.00418    2.33968
 51 O     2.47104    0.00021   -0.42732
 52 O    -2.47104    0.00021   -0.42732
 53 O    -0.00000    0.01826    2.33744
 54 O    -0.00000    0.00633   -2.99519
 55 Mo    0.00000   -0.02926    0.13052
 56 Mo    0.00000   -0.01456   -0.04269
 57 O     2.60237    0.02490   -0.27629
 58 O    -2.60237    0.02490   -0.27629
 59 O     0.00000   -0.07538    2.42847
 60 O    -0.00000    0.01587    0.04061
 61 Mo   -0.00000    0.01340   -0.03718
 62 Mo    0.00000    0.00174   -0.02376
 63 O    -0.00166    0.00207    0.00265
 64 O     0.00166    0.00207    0.00265
 65 O    -0.00000    0.05191   -0.08025
 66 O    -0.00000    0.01677    0.02235
 67 Mo   -0.00000    0.01109    0.03310
 68 Mo   -0.00000    0.09814    0.12696
 69 O    -0.03621   -0.02301    0.04387
 70 O     0.03621   -0.02301    0.04387
 71 O     0.00000   -0.01924   -0.02614
 72 N     0.00000   -1.18319   -0.73464
 73 N    -0.00000    1.18353    0.71401
 74 O    -0.00000    0.06895   -0.15213

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
                                   
            O                      
                   O               
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.479315   27.467587    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.406764   28.047002    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.090889   24.648353    ( 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  20:37:24  -3.14   +inf  -637.447066    3      1      
iter:   2  20:40:41  -3.79  -3.29  -637.535407    3      1      
iter:   3  20:43:57  -4.18  -2.66  -637.443251    3      1      
iter:   4  20:47:13  -4.67  -3.58  -637.444234    3      1      
iter:   5  20:50:30  -4.74  -3.93  -637.444157    3      1      
iter:   6  20:53:48  -4.87  -3.83  -637.443426    3      1      
iter:   7  20:57:07  -5.56  -4.19  -637.443749    2      1      
iter:   8  21:00:26  -5.60  -4.17  -637.443160    3      1      
iter:   9  21:03:41  -5.84  -4.42  -637.443386    2      1      
iter:  10  21:06:52  -6.16  -4.54  -637.443273    3      1      
iter:  11  21:10:07  -6.23  -4.64  -637.443071    2      1      
iter:  12  21:13:21  -6.63  -4.31  -637.443356    2      1      
iter:  13  21:16:35  -7.19  -4.58  -637.443283    2      1      
iter:  14  21:19:50  -7.20  -4.85  -637.443277    2      1      
iter:  15  21:23:06  -7.09  -5.08  -637.443227    2      1      
iter:  16  21:26:22  -7.52  -5.08  -637.443262    2      1      

Converged after 16 iterations.

Dipole moment: (-59.239915, -42.704000, -0.345824) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +214.178040
Potential:     -425.932511
External:        +0.000000
XC:            -437.948627
Entropy (-ST):   -1.244711
Local:          +12.882192
--------------------------
Free energy:   -638.065617
Extrapolated:  -637.443262

Fermi level: -5.19012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06103    0.04793
  0   319     -5.00768    0.03087
  0   320     -5.00060    0.02903
  0   321     -4.97917    0.02404

  1   318     -5.30710    0.33915
  1   319     -5.28655    0.32177
  1   320     -5.26712    0.30378
  1   321     -5.20696    0.24088



Forces in eV/Ang:
  0 O    -0.00000    0.00705    0.78222
  1 Mo    0.00000   -0.02419   -3.07268
  2 Mo    0.00000   -0.00341    2.34803
  3 O     2.47251    0.00104   -0.42452
  4 O    -2.47251    0.00104   -0.42452
  5 O     0.00000   -0.01750    2.34291
  6 O    -0.00000    0.00138   -3.02025
  7 Mo    0.00000   -0.18160   -0.17272
  8 Mo   -0.00000    0.05505   -0.15968
  9 O     2.62276    0.01824   -0.24616
 10 O    -2.62276    0.01824   -0.24616
 11 O     0.00000   -0.03298    2.20329
 12 O     0.00000    0.00633    0.02497
 13 Mo    0.00000   -0.15482   -0.03079
 14 Mo    0.00000   -0.00237   -0.02227
 15 O    -0.00259    0.01186    0.01478
 16 O     0.00259    0.01186    0.01478
 17 O     0.00000   -0.10128    0.58796
 18 O     0.00000    0.00201   -0.03063
 19 Mo   -0.00000    0.02752    0.05179
 20 Mo   -0.00000    0.09909   -1.52236
 21 O    -0.11632    0.15375    0.24469
 22 O     0.11632    0.15375    0.24469
 23 O    -0.00000    0.02606   -0.07419
 24 O     0.00000   -0.00313    0.77336
 25 Mo    0.00000   -0.00112   -3.10800
 26 Mo    0.00000   -0.00198    2.35796
 27 O     2.47639   -0.00049   -0.42564
 28 O    -2.47639   -0.00049   -0.42564
 29 O    -0.00000    0.00626    2.32433
 30 O     0.00000   -0.01761   -2.99883
 31 Mo   -0.00000    0.25917   -0.09253
 32 Mo    0.00000   -0.01441    0.02302
 33 O     2.61392   -0.03248   -0.26530
 34 O    -2.61392   -0.03248   -0.26530
 35 O    -0.00000    0.03292    2.21891
 36 O     0.00000   -0.03016    0.04802
 37 Mo   -0.00000    0.17597   -0.07314
 38 Mo    0.00000    0.00666   -0.02594
 39 O     0.00130   -0.00849    0.01187
 40 O    -0.00130   -0.00849    0.01187
 41 O     0.00000   -0.04839    0.00557
 42 O     0.00000   -0.01294    0.01602
 43 Mo    0.00000   -0.02346    0.09829
 44 Mo    0.00000   -0.06211    0.21135
 45 O    -0.16646   -0.20309    0.09462
 46 O     0.16646   -0.20309    0.09462
 47 O     0.00000   -0.00223   -0.01659
 48 O     0.00000   -0.00192    0.76690
 49 Mo   -0.00000    0.01661   -3.09122
 50 Mo   -0.00000    0.00418    2.34003
 51 O     2.47106    0.00020   -0.42722
 52 O    -2.47106    0.00020   -0.42722
 53 O    -0.00000    0.01825    2.33734
 54 O    -0.00000    0.00634   -2.99509
 55 Mo    0.00000   -0.02926    0.13060
 56 Mo    0.00000   -0.01454   -0.04271
 57 O     2.60239    0.02489   -0.27623
 58 O    -2.60239    0.02489   -0.27623
 59 O     0.00000   -0.07537    2.42861
 60 O    -0.00000    0.01589    0.04071
 61 Mo   -0.00000    0.01330   -0.03706
 62 Mo    0.00000    0.00172   -0.02366
 63 O    -0.00163    0.00206    0.00268
 64 O     0.00163    0.00206    0.00268
 65 O    -0.00000    0.05180   -0.08003
 66 O    -0.00000    0.01674    0.02264
 67 Mo   -0.00000    0.01125    0.03187
 68 Mo   -0.00000    0.09882    0.12598
 69 O    -0.03625   -0.02292    0.04438
 70 O     0.03625   -0.02292    0.04438
 71 O     0.00000   -0.01911   -0.02596
 72 N     0.00000   -1.44689   -0.83106
 73 N    -0.00000    1.38439    0.82462
 74 O    -0.00000    0.07389   -0.12203

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
                                   
            O                      
                   O               
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.493875   27.465499    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.417478   28.048004    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.090931   24.649060    ( 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  21:42:43  -3.16   +inf  -637.440135    3      1      
iter:   2  21:45:57  -4.04  -3.75  -637.447713    3      1      
iter:   3  21:49:05  -4.56  -3.25  -637.439052    3      1      
iter:   4  21:52:16  -4.94  -3.68  -637.440324    3      1      
iter:   5  21:55:29  -4.72  -3.84  -637.440181    3      1      
iter:   6  21:58:43  -5.10  -3.81  -637.439424    2      1      
iter:   7  22:01:57  -5.80  -4.30  -637.439658    2      1      
iter:   8  22:05:12  -5.72  -4.22  -637.439156    3      1      
iter:   9  22:08:29  -5.99  -4.46  -637.439481    2      1      
iter:  10  22:11:48  -6.23  -4.42  -637.439240    3      1      
iter:  11  22:15:05  -6.60  -4.70  -637.439263    2      1      
iter:  12  22:18:22  -6.97  -4.87  -637.439228    2      1      
iter:  13  22:21:41  -7.08  -4.63  -637.439420    2      1      
iter:  14  22:24:59  -7.33  -4.55  -637.439148    2      1      
iter:  15  22:28:17  -7.61  -4.71  -637.439295    2      1      

Converged after 15 iterations.

Dipole moment: (-59.239888, -42.704074, -0.346706) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +214.388805
Potential:     -426.098591
External:        +0.000000
XC:            -437.992024
Entropy (-ST):   -1.244690
Local:          +12.884860
--------------------------
Free energy:   -638.061640
Extrapolated:  -637.439295

Fermi level: -5.19092

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06180    0.04792
  0   319     -5.00846    0.03086
  0   320     -5.00148    0.02906
  0   321     -4.97999    0.02404

  1   318     -5.30793    0.33918
  1   319     -5.28738    0.32180
  1   320     -5.26794    0.30381
  1   321     -5.20768    0.24080



Forces in eV/Ang:
  0 O    -0.00000    0.00705    0.78233
  1 Mo    0.00000   -0.02418   -3.07292
  2 Mo    0.00000   -0.00342    2.34795
  3 O     2.47218    0.00104   -0.42469
  4 O    -2.47218    0.00104   -0.42469
  5 O     0.00000   -0.01750    2.34275
  6 O    -0.00000    0.00138   -3.02070
  7 Mo    0.00000   -0.18162   -0.17295
  8 Mo   -0.00000    0.05504   -0.15987
  9 O     2.62290    0.01823   -0.24621
 10 O    -2.62290    0.01823   -0.24621
 11 O     0.00000   -0.03299    2.20351
 12 O     0.00000    0.00642    0.02525
 13 Mo    0.00000   -0.15486   -0.03026
 14 Mo    0.00000   -0.00236   -0.02132
 15 O    -0.00267    0.01188    0.01511
 16 O     0.00267    0.01188    0.01511
 17 O     0.00000   -0.10127    0.58832
 18 O    -0.00000    0.00207   -0.03012
 19 Mo   -0.00000    0.02793    0.05082
 20 Mo   -0.00000    0.09891   -1.52379
 21 O    -0.11620    0.15361    0.24449
 22 O     0.11620    0.15361    0.24449
 23 O    -0.00000    0.02573   -0.07634
 24 O     0.00000   -0.00314    0.77348
 25 Mo    0.00000   -0.00114   -3.10824
 26 Mo    0.00000   -0.00197    2.35790
 27 O     2.47607   -0.00050   -0.42581
 28 O    -2.47607   -0.00050   -0.42581
 29 O    -0.00000    0.00626    2.32421
 30 O     0.00000   -0.01758   -2.99925
 31 Mo   -0.00000    0.25918   -0.09274
 32 Mo    0.00000   -0.01441    0.02283
 33 O     2.61407   -0.03248   -0.26536
 34 O    -2.61407   -0.03248   -0.26536
 35 O    -0.00000    0.03294    2.21911
 36 O     0.00000   -0.03014    0.04827
 37 Mo   -0.00000    0.17570   -0.07280
 38 Mo    0.00000    0.00660   -0.02516
 39 O     0.00128   -0.00851    0.01222
 40 O    -0.00128   -0.00851    0.01222
 41 O     0.00000   -0.04835    0.00693
 42 O     0.00000   -0.01304    0.01614
 43 Mo    0.00000   -0.02399    0.09682
 44 Mo    0.00000   -0.06270    0.24491
 45 O    -0.16656   -0.20242    0.09418
 46 O     0.16656   -0.20242    0.09418
 47 O     0.00000   -0.00193   -0.01856
 48 O     0.00000   -0.00192    0.76701
 49 Mo   -0.00000    0.01662   -3.09145
 50 Mo   -0.00000    0.00419    2.33997
 51 O     2.47074    0.00021   -0.42739
 52 O    -2.47074    0.00021   -0.42739
 53 O    -0.00000    0.01825    2.33720
 54 O    -0.00000    0.00631   -2.99551
 55 Mo    0.00000   -0.02925    0.13036
 56 Mo    0.00000   -0.01454   -0.04289
 57 O     2.60254    0.02490   -0.27628
 58 O    -2.60254    0.02490   -0.27628
 59 O     0.00000   -0.07538    2.42875
 60 O    -0.00000    0.01579    0.04098
 61 Mo   -0.00000    0.01355   -0.03670
 62 Mo    0.00000    0.00178   -0.02288
 63 O    -0.00158    0.00208    0.00306
 64 O     0.00158    0.00208    0.00306
 65 O    -0.00000    0.05182   -0.07972
 66 O    -0.00000    0.01675    0.02278
 67 Mo   -0.00000    0.01146    0.03028
 68 Mo   -0.00000    0.09884    0.12467
 69 O    -0.03645   -0.02346    0.04403
 70 O     0.03645   -0.02346    0.04403
 71 O     0.00000   -0.01900   -0.02754
 72 N     0.00000   -1.68288   -0.98788
 73 N    -0.00000    1.63393    0.97476
 74 O    -0.00000    0.07536   -0.16278

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
                                   
            O                      
                   O               
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.508585   27.464156    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.427224   28.051285    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.096317   24.650739    ( 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  22:45:14  -3.12   +inf  -637.435623    3      1      
iter:   2  22:48:29  -3.99  -3.64  -637.440155    3      1      
iter:   3  22:51:45  -4.48  -3.43  -637.435477    3      1      
iter:   4  22:55:02  -4.87  -3.46  -637.437382    3      1      
iter:   5  22:58:20  -4.60  -3.62  -637.436154    2      1      
iter:   6  23:01:33  -5.04  -4.02  -637.435595    3      1      
iter:   7  23:04:48  -5.72  -4.23  -637.435828    2      1      
iter:   8  23:08:03  -5.58  -4.17  -637.435346    3      1      
iter:   9  23:11:17  -6.07  -4.44  -637.435744    2      1      
iter:  10  23:14:34  -6.04  -4.27  -637.435361    3      1      
iter:  11  23:17:50  -6.61  -4.65  -637.435382    2      1      
iter:  12  23:21:03  -6.83  -4.75  -637.435466    2      1      
iter:  13  23:24:19  -6.97  -4.60  -637.435448    2      1      
iter:  14  23:27:35  -7.22  -4.73  -637.435358    2      1      
iter:  15  23:30:37  -7.17  -4.91  -637.435645    2      1      
iter:  16  23:33:30  -7.39  -4.49  -637.435424    2      1      
iter:  17  23:36:24  -7.44  -5.23  -637.435398    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239936, -42.705193, -0.348635) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +214.488946
Potential:     -426.172116
External:        +0.000000
XC:            -438.018074
Entropy (-ST):   -1.244785
Local:          +12.888239
--------------------------
Free energy:   -638.057790
Extrapolated:  -637.435398

Fermi level: -5.19272

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06364    0.04794
  0   319     -5.01024    0.03086
  0   320     -5.00321    0.02904
  0   321     -4.98207    0.02410

  1   318     -5.30964    0.33911
  1   319     -5.28908    0.32171
  1   320     -5.26970    0.30376
  1   321     -5.20955    0.24087



Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.78224
  1 Mo    0.00000   -0.02414   -3.07207
  2 Mo    0.00000   -0.00342    2.34867
  3 O     2.47252    0.00104   -0.42427
  4 O    -2.47252    0.00104   -0.42427
  5 O     0.00000   -0.01750    2.34341
  6 O    -0.00000    0.00138   -3.01973
  7 Mo    0.00000   -0.18158   -0.17273
  8 Mo   -0.00000    0.05502   -0.15977
  9 O     2.62265    0.01824   -0.24597
 10 O    -2.62265    0.01824   -0.24597
 11 O     0.00000   -0.03297    2.20339
 12 O     0.00000    0.00658    0.02526
 13 Mo    0.00000   -0.15505   -0.03074
 14 Mo    0.00000   -0.00238   -0.02183
 15 O    -0.00285    0.01186    0.01481
 16 O     0.00285    0.01186    0.01481
 17 O     0.00000   -0.10021    0.58865
 18 O    -0.00000    0.00217   -0.03073
 19 Mo   -0.00000    0.02727    0.05083
 20 Mo   -0.00000    0.09802   -1.52146
 21 O    -0.11661    0.15370    0.24385
 22 O     0.11661    0.15370    0.24385
 23 O    -0.00000    0.02552   -0.07565
 24 O     0.00000   -0.00312    0.77341
 25 Mo    0.00000   -0.00116   -3.10735
 26 Mo    0.00000   -0.00198    2.35861
 27 O     2.47643   -0.00052   -0.42539
 28 O    -2.47643   -0.00052   -0.42539
 29 O    -0.00000    0.00626    2.32482
 30 O     0.00000   -0.01760   -2.99829
 31 Mo   -0.00000    0.25917   -0.09253
 32 Mo    0.00000   -0.01436    0.02289
 33 O     2.61380   -0.03248   -0.26510
 34 O    -2.61380   -0.03248   -0.26510
 35 O    -0.00000    0.03292    2.21888
 36 O     0.00000   -0.03015    0.04823
 37 Mo   -0.00000    0.17458   -0.07384
 38 Mo    0.00000    0.00662   -0.02564
 39 O     0.00112   -0.00853    0.01208
 40 O    -0.00112   -0.00853    0.01208
 41 O     0.00000   -0.04696    0.00944
 42 O     0.00000   -0.01312    0.01600
 43 Mo    0.00000   -0.02276    0.09661
 44 Mo    0.00000   -0.05590    0.31520
 45 O    -0.16994   -0.19962    0.09634
 46 O     0.16994   -0.19962    0.09634
 47 O     0.00000   -0.00196   -0.01848
 48 O     0.00000   -0.00191    0.76696
 49 Mo   -0.00000    0.01661   -3.09061
 50 Mo   -0.00000    0.00419    2.34066
 51 O     2.47110    0.00023   -0.42697
 52 O    -2.47110    0.00023   -0.42697
 53 O    -0.00000    0.01825    2.33782
 54 O    -0.00000    0.00632   -2.99457
 55 Mo    0.00000   -0.02927    0.13056
 56 Mo    0.00000   -0.01459   -0.04272
 57 O     2.60230    0.02491   -0.27603
 58 O    -2.60230    0.02491   -0.27603
 59 O     0.00000   -0.07538    2.42865
 60 O    -0.00000    0.01593    0.04087
 61 Mo   -0.00000    0.01351   -0.03677
 62 Mo    0.00000    0.00183   -0.02336
 63 O    -0.00171    0.00214    0.00275
 64 O     0.00171    0.00214    0.00275
 65 O    -0.00000    0.05254   -0.08040
 66 O    -0.00000    0.01707    0.02234
 67 Mo   -0.00000    0.01076    0.03197
 68 Mo   -0.00000    0.09449    0.12550
 69 O    -0.03542   -0.02280    0.04030
 70 O     0.03542   -0.02280    0.04030
 71 O     0.00000   -0.01929   -0.02746
 72 N     0.00000   -1.83618   -1.11785
 73 N    -0.00000    1.87637    1.18953
 74 O    -0.00000    0.04598   -0.24128

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  N                
                  N                
                                   
            O                      
                   O               
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.523080   27.458775    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.436413   28.064024    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.114631   24.648539    ( 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  23:51:53  -2.67   +inf  -637.462304    4      1      
iter:   2  23:55:08  -3.32  -3.06  -637.588307    3      1      
iter:   3  23:58:28  -3.74  -2.50  -637.462261    3      1      
iter:   4  00:01:47  -4.13  -3.08  -637.449069    3      1      
iter:   5  00:05:05  -4.32  -3.69  -637.446844    3      1      
iter:   6  00:08:21  -4.37  -3.73  -637.446561    3      1      
iter:   7  00:11:40  -4.76  -3.93  -637.445840    3      1      
iter:   8  00:14:59  -4.87  -3.84  -637.446647    3      1      
iter:   9  00:18:18  -5.25  -3.87  -637.445647    3      1      
iter:  10  00:21:36  -5.41  -3.86  -637.445705    2      1      
iter:  11  00:24:53  -5.79  -4.17  -637.445914    3      1      
iter:  12  00:28:10  -5.92  -4.22  -637.445666    3      1      
iter:  13  00:31:27  -6.33  -4.46  -637.445745    2      1      
iter:  14  00:34:45  -6.41  -4.51  -637.445719    3      1      
iter:  15  00:38:00  -6.49  -4.71  -637.445894    2      1      
iter:  16  00:41:02  -6.98  -4.51  -637.445572    2      1      
iter:  17  00:43:57  -7.25  -4.47  -637.445695    2      1      
iter:  18  00:46:52  -7.66  -5.14  -637.445713    2      1      

Converged after 18 iterations.

Dipole moment: (-59.239816, -42.708257, -0.344951) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +213.902407
Potential:     -425.726414
External:        +0.000000
XC:            -437.882960
Entropy (-ST):   -1.244750
Local:          +12.883628
--------------------------
Free energy:   -638.068088
Extrapolated:  -637.445713

Fermi level: -5.18913

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05998    0.04791
  0   319     -5.00655    0.03083
  0   320     -4.99988    0.02910
  0   321     -4.97875    0.02416

  1   318     -5.30605    0.33911
  1   319     -5.28552    0.32173
  1   320     -5.26609    0.30374
  1   321     -5.20593    0.24084



Forces in eV/Ang:
  0 O    -0.00000    0.00702    0.78356
  1 Mo    0.00000   -0.02403   -3.07105
  2 Mo    0.00000   -0.00341    2.35095
  3 O     2.47238    0.00106   -0.42336
  4 O    -2.47238    0.00106   -0.42336
  5 O     0.00000   -0.01751    2.34280
  6 O    -0.00000    0.00137   -3.02061
  7 Mo    0.00000   -0.18151   -0.17313
  8 Mo   -0.00000    0.05491   -0.16000
  9 O     2.62280    0.01829   -0.24629
 10 O    -2.62280    0.01829   -0.24629
 11 O     0.00000   -0.03291    2.20318
 12 O     0.00000    0.00695    0.02499
 13 Mo    0.00000   -0.15579   -0.02991
 14 Mo    0.00000   -0.00245   -0.02119
 15 O    -0.00270    0.01179    0.01504
 16 O     0.00270    0.01179    0.01504
 17 O     0.00000   -0.09676    0.59136
 18 O    -0.00000    0.00236   -0.03006
 19 Mo   -0.00000    0.02737    0.04687
 20 Mo   -0.00000    0.09187   -1.52392
 21 O    -0.11706    0.15327    0.23974
 22 O     0.11706    0.15327    0.23974
 23 O    -0.00000    0.02457   -0.07811
 24 O     0.00000   -0.00310    0.77476
 25 Mo    0.00000   -0.00120   -3.10626
 26 Mo    0.00000   -0.00199    2.36091
 27 O     2.47628   -0.00051   -0.42449
 28 O    -2.47628   -0.00051   -0.42449
 29 O    -0.00000    0.00628    2.32419
 30 O     0.00000   -0.01759   -2.99915
 31 Mo   -0.00000    0.25914   -0.09274
 32 Mo    0.00000   -0.01421    0.02278
 33 O     2.61388   -0.03248   -0.26542
 34 O    -2.61388   -0.03248   -0.26542
 35 O    -0.00000    0.03290    2.21875
 36 O     0.00000   -0.03009    0.04787
 37 Mo   -0.00000    0.17339   -0.07463
 38 Mo    0.00000    0.00666   -0.02494
 39 O     0.00102   -0.00844    0.01236
 40 O    -0.00102   -0.00844    0.01236
 41 O     0.00000   -0.04206    0.00538
 42 O     0.00000   -0.01324    0.01587
 43 Mo    0.00000   -0.02311    0.09218
 44 Mo    0.00000   -0.02479    0.20467
 45 O    -0.17486   -0.19689    0.10157
 46 O     0.17486   -0.19689    0.10157
 47 O     0.00000   -0.00405   -0.02152
 48 O     0.00000   -0.00192    0.76838
 49 Mo   -0.00000    0.01654   -3.08961
 50 Mo   -0.00000    0.00418    2.34294
 51 O     2.47095    0.00021   -0.42606
 52 O    -2.47095    0.00021   -0.42606
 53 O    -0.00000    0.01823    2.33714
 54 O    -0.00000    0.00627   -2.99541
 55 Mo    0.00000   -0.02927    0.13016
 56 Mo    0.00000   -0.01464   -0.04275
 57 O     2.60245    0.02493   -0.27636
 58 O    -2.60245    0.02493   -0.27636
 59 O     0.00000   -0.07539    2.42858
 60 O    -0.00000    0.01654    0.04035
 61 Mo   -0.00000    0.01090   -0.03432
 62 Mo    0.00000    0.00185   -0.02277
 63 O    -0.00162    0.00228    0.00272
 64 O     0.00162    0.00228    0.00272
 65 O    -0.00000    0.05484   -0.07979
 66 O    -0.00000    0.01759    0.02231
 67 Mo   -0.00000    0.01469    0.03014
 68 Mo   -0.00000    0.08178    0.11817
 69 O    -0.02525   -0.01432    0.02545
 70 O     0.02525   -0.01432    0.02545
 71 O     0.00000   -0.02037   -0.03178
 72 N     0.00000   -1.10985   -0.71973
 73 N    -0.00000    1.07927    0.74038
 74 O     0.00000   -0.05468   -0.12501

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.537953   27.454467    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.445641   28.074219    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.128622   24.647371    ( 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  00:57:01  -2.82   +inf  -637.456133    4      1      
iter:   2  01:00:20  -3.51  -3.19  -637.505591    3      1      
iter:   3  01:03:38  -3.90  -2.69  -637.462566    3      1      
iter:   4  01:06:54  -4.32  -3.12  -637.449508    3      1      
iter:   5  01:10:13  -4.39  -3.84  -637.447855    3      1      
iter:   6  01:13:33  -4.53  -3.81  -637.448253    3      1      
iter:   7  01:16:48  -5.15  -4.08  -637.447848    3      1      
iter:   8  01:20:04  -5.17  -4.00  -637.448884    3      1      
iter:   9  01:23:19  -5.53  -3.86  -637.447837    3      1      
iter:  10  01:26:34  -5.64  -3.97  -637.447898    2      1      
iter:  11  01:29:48  -5.89  -4.28  -637.447956    3      1      
iter:  12  01:33:05  -6.12  -4.47  -637.447851    3      1      
iter:  13  01:36:25  -6.54  -4.53  -637.447913    2      1      
iter:  14  01:39:49  -6.56  -4.62  -637.447991    2      1      
iter:  15  01:43:07  -6.94  -4.90  -637.447756    2      1      
iter:  16  01:46:10  -7.10  -4.44  -637.448006    2      1      
iter:  17  01:49:09  -7.35  -4.95  -637.447966    2      1      
iter:  18  01:52:07  -7.76  -5.11  -637.447970    2      1      

Converged after 18 iterations.

Dipole moment: (-59.239827, -42.710415, -0.343217) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +213.415071
Potential:     -425.333549
External:        +0.000000
XC:            -437.788102
Entropy (-ST):   -1.244744
Local:          +12.880982
--------------------------
Free energy:   -638.070342
Extrapolated:  -637.447970

Fermi level: -5.18757

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05837    0.04789
  0   319     -5.00490    0.03081
  0   320     -4.99849    0.02914
  0   321     -4.97744    0.02422

  1   318     -5.30447    0.33909
  1   319     -5.28395    0.32172
  1   320     -5.26451    0.30373
  1   321     -5.20433    0.24080



Forces in eV/Ang:
  0 O    -0.00000    0.00702    0.78320
  1 Mo    0.00000   -0.02393   -3.07155
  2 Mo    0.00000   -0.00340    2.35000
  3 O     2.47232    0.00107   -0.42369
  4 O    -2.47232    0.00107   -0.42369
  5 O     0.00000   -0.01751    2.34285
  6 O    -0.00000    0.00137   -3.02071
  7 Mo    0.00000   -0.18149   -0.17328
  8 Mo   -0.00000    0.05484   -0.16025
  9 O     2.62284    0.01832   -0.24632
 10 O    -2.62284    0.01832   -0.24632
 11 O     0.00000   -0.03287    2.20319
 12 O     0.00000    0.00722    0.02516
 13 Mo    0.00000   -0.15627   -0.02985
 14 Mo    0.00000   -0.00254   -0.02115
 15 O    -0.00266    0.01175    0.01502
 16 O     0.00266    0.01175    0.01502
 17 O     0.00000   -0.09393    0.59151
 18 O    -0.00000    0.00253   -0.03024
 19 Mo   -0.00000    0.02693    0.04800
 20 Mo   -0.00000    0.08803   -1.51862
 21 O    -0.11767    0.15311    0.24074
 22 O     0.11767    0.15311    0.24074
 23 O    -0.00000    0.02417   -0.07635
 24 O     0.00000   -0.00309    0.77443
 25 Mo    0.00000   -0.00123   -3.10672
 26 Mo    0.00000   -0.00200    2.35995
 27 O     2.47623   -0.00050   -0.42483
 28 O    -2.47623   -0.00050   -0.42483
 29 O    -0.00000    0.00628    2.32420
 30 O     0.00000   -0.01759   -2.99923
 31 Mo   -0.00000    0.25916   -0.09284
 32 Mo    0.00000   -0.01409    0.02265
 33 O     2.61388   -0.03247   -0.26545
 34 O    -2.61388   -0.03247   -0.26545
 35 O    -0.00000    0.03290    2.21883
 36 O     0.00000   -0.03004    0.04791
 37 Mo   -0.00000    0.17198   -0.07564
 38 Mo    0.00000    0.00676   -0.02484
 39 O     0.00090   -0.00842    0.01247
 40 O    -0.00090   -0.00842    0.01247
 41 O     0.00000   -0.03817    0.00417
 42 O     0.00000   -0.01316    0.01574
 43 Mo    0.00000   -0.02265    0.09281
 44 Mo    0.00000   -0.00347    0.15541
 45 O    -0.17964   -0.19449    0.10947
 46 O     0.17964   -0.19449    0.10947
 47 O     0.00000   -0.00565   -0.01977
 48 O     0.00000   -0.00193    0.76808
 49 Mo   -0.00000    0.01648   -3.09013
 50 Mo   -0.00000    0.00417    2.34200
 51 O     2.47088    0.00020   -0.42640
 52 O    -2.47088    0.00020   -0.42640
 53 O    -0.00000    0.01822    2.33716
 54 O    -0.00000    0.00626   -2.99549
 55 Mo    0.00000   -0.02929    0.13000
 56 Mo    0.00000   -0.01470   -0.04282
 57 O     2.60250    0.02494   -0.27638
 58 O    -2.60250    0.02494   -0.27638
 59 O     0.00000   -0.07541    2.42880
 60 O    -0.00000    0.01700    0.04028
 61 Mo   -0.00000    0.00934   -0.03279
 62 Mo    0.00000    0.00185   -0.02278
 63 O    -0.00163    0.00239    0.00263
 64 O     0.00163    0.00239    0.00263
 65 O    -0.00000    0.05621   -0.08080
 66 O    -0.00000    0.01796    0.02211
 67 Mo   -0.00000    0.01710    0.03202
 68 Mo   -0.00000    0.07266    0.11857
 69 O    -0.01741   -0.00821    0.01579
 70 O     0.01741   -0.00821    0.01579
 71 O     0.00000   -0.02136   -0.03128
 72 N     0.00000   -0.74191   -0.44002
 73 N    -0.00000    0.67329    0.47399
 74 O     0.00000   -0.03352   -0.06266

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.552545   27.442162    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.456712   28.088000    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.138367   24.645340    ( 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  02:04:27  -2.57   +inf  -637.582202    37     1      
iter:   2  02:07:40  -2.69  -2.60  -638.899860    3      1      
iter:   3  02:10:59  -3.11  -2.00  -637.550237    4      1      
iter:   4  02:14:20  -3.49  -2.61  -637.460749    3      1      
iter:   5  02:17:38  -3.97  -3.39  -637.457055    3      1      
iter:   6  02:20:55  -3.99  -3.53  -637.452931    3      1      
iter:   7  02:24:09  -4.06  -3.64  -637.449897    3      1      
iter:   8  02:27:21  -4.26  -3.60  -637.458732    3      1      
iter:   9  02:30:40  -4.58  -3.20  -637.448140    3      1      
iter:  10  02:34:00  -4.60  -3.63  -637.446809    3      1      
iter:  11  02:37:20  -5.33  -3.79  -637.447238    3      1      
iter:  12  02:40:41  -5.58  -3.95  -637.446952    3      1      
iter:  13  02:44:02  -5.61  -4.13  -637.446808    3      1      
iter:  14  02:47:24  -5.67  -4.21  -637.447167    3      1      
iter:  15  02:50:43  -5.97  -4.05  -637.446183    3      1      
iter:  16  02:54:04  -5.96  -3.95  -637.446727    3      1      
iter:  17  02:57:17  -6.17  -4.44  -637.446688    3      1      
iter:  18  03:00:20  -6.57  -4.52  -637.446547    2      1      
iter:  19  03:03:05  -6.95  -4.76  -637.446597    2      1      
iter:  20  03:05:27  -7.24  -4.67  -637.446631    2      1      
iter:  21  03:07:36  -7.40  -4.82  -637.446523    2      1      
iter:  22  03:10:06  -7.78  -4.95  -637.446603    2      1      

Converged after 22 iterations.

Dipole moment: (-59.239803, -42.712307, -0.339846) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +211.674728
Potential:     -423.946843
External:        +0.000000
XC:            -437.428711
Entropy (-ST):   -1.244712
Local:          +12.876579
--------------------------
Free energy:   -638.068959
Extrapolated:  -637.446603

Fermi level: -5.18473

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05548    0.04787
  0   319     -5.00199    0.03079
  0   320     -4.99585    0.02920
  0   321     -4.97477    0.02425

  1   318     -5.30161    0.33908
  1   319     -5.28103    0.32165
  1   320     -5.26173    0.30378
  1   321     -5.20142    0.24072



Forces in eV/Ang:
  0 O    -0.00000    0.00701    0.78339
  1 Mo    0.00000   -0.02387   -3.07190
  2 Mo    0.00000   -0.00342    2.34931
  3 O     2.47212    0.00106   -0.42400
  4 O    -2.47212    0.00106   -0.42400
  5 O     0.00000   -0.01750    2.34275
  6 O    -0.00000    0.00136   -3.02045
  7 Mo    0.00000   -0.18150   -0.17332
  8 Mo   -0.00000    0.05476   -0.16030
  9 O     2.62273    0.01833   -0.24631
 10 O    -2.62273    0.01833   -0.24631
 11 O     0.00000   -0.03284    2.20306
 12 O     0.00000    0.00736    0.02514
 13 Mo    0.00000   -0.15649   -0.03032
 14 Mo    0.00000   -0.00261   -0.02177
 15 O    -0.00262    0.01176    0.01459
 16 O     0.00262    0.01176    0.01459
 17 O     0.00000   -0.09202    0.59116
 18 O    -0.00000    0.00259   -0.03063
 19 Mo   -0.00000    0.02637    0.04708
 20 Mo   -0.00000    0.08581   -1.51691
 21 O    -0.11797    0.15305    0.24049
 22 O     0.11797    0.15305    0.24049
 23 O    -0.00000    0.02372   -0.07689
 24 O     0.00000   -0.00308    0.77461
 25 Mo    0.00000   -0.00125   -3.10704
 26 Mo    0.00000   -0.00200    2.35926
 27 O     2.47605   -0.00052   -0.42514
 28 O    -2.47605   -0.00052   -0.42514
 29 O    -0.00000    0.00628    2.32410
 30 O     0.00000   -0.01758   -2.99895
 31 Mo   -0.00000    0.25917   -0.09283
 32 Mo    0.00000   -0.01399    0.02266
 33 O     2.61374   -0.03247   -0.26544
 34 O    -2.61374   -0.03247   -0.26544
 35 O    -0.00000    0.03289    2.21867
 36 O     0.00000   -0.03004    0.04784
 37 Mo   -0.00000    0.17117   -0.07670
 38 Mo    0.00000    0.00689   -0.02516
 39 O     0.00082   -0.00841    0.01212
 40 O    -0.00082   -0.00841    0.01212
 41 O     0.00000   -0.03545    0.00151
 42 O     0.00000   -0.01292    0.01592
 43 Mo    0.00000   -0.02219    0.09196
 44 Mo    0.00000    0.01161    0.06534
 45 O    -0.18249   -0.19379    0.11399
 46 O     0.18249   -0.19379    0.11399
 47 O     0.00000   -0.00721   -0.02019
 48 O     0.00000   -0.00193    0.76832
 49 Mo   -0.00000    0.01644   -3.09050
 50 Mo   -0.00000    0.00417    2.34133
 51 O     2.47069    0.00023   -0.42670
 52 O    -2.47069    0.00023   -0.42670
 53 O    -0.00000    0.01821    2.33705
 54 O    -0.00000    0.00625   -2.99524
 55 Mo    0.00000   -0.02927    0.12997
 56 Mo    0.00000   -0.01473   -0.04276
 57 O     2.60238    0.02496   -0.27639
 58 O    -2.60238    0.02496   -0.27639
 59 O     0.00000   -0.07542    2.42876
 60 O    -0.00000    0.01743    0.03998
 61 Mo   -0.00000    0.00796   -0.03202
 62 Mo    0.00000    0.00178   -0.02311
 63 O    -0.00164    0.00244    0.00219
 64 O     0.00164    0.00244    0.00219
 65 O    -0.00000    0.05711   -0.08167
 66 O    -0.00000    0.01798    0.02233
 67 Mo   -0.00000    0.01914    0.03024
 68 Mo   -0.00000    0.06643    0.11650
 69 O    -0.01044   -0.00286    0.00780
 70 O     0.01044   -0.00286    0.00780
 71 O     0.00000   -0.02170   -0.03246
 72 N    -0.00000    0.65044    0.47664
 73 N     0.00000   -0.71340   -0.47247
 74 O     0.00000   -0.02957    0.01934

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.568416   27.451200    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.462333   28.096549    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.161541   24.650279    ( 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  03:17:15  -2.61   +inf  -637.500542    4      1      
iter:   2  03:20:31  -2.96  -2.77  -638.334804    3      1      
iter:   3  03:23:45  -3.39  -2.15  -637.455202    3      1      
iter:   4  03:26:57  -3.95  -3.09  -637.454789    3      1      
iter:   5  03:30:10  -4.27  -3.44  -637.450763    3      1      
iter:   6  03:33:24  -4.26  -3.57  -637.449134    3      1      
iter:   7  03:36:41  -4.34  -3.63  -637.448316    3      1      
iter:   8  03:39:57  -4.71  -3.71  -637.446564    3      1      
iter:   9  03:43:14  -5.06  -4.01  -637.448647    3      1      
iter:  10  03:46:32  -5.30  -3.61  -637.446339    3      1      
iter:  11  03:49:46  -5.82  -4.03  -637.446318    3      1      
iter:  12  03:53:02  -5.80  -4.04  -637.446156    3      1      
iter:  13  03:56:18  -6.01  -4.10  -637.446151    3      1      
iter:  14  03:59:34  -6.06  -4.31  -637.446314    3      1      
iter:  15  04:02:53  -6.30  -4.38  -637.445811    3      1      
iter:  16  04:05:57  -6.43  -4.16  -637.446610    2      1      
iter:  17  04:09:03  -6.53  -4.20  -637.446174    3      1      
iter:  18  04:12:04  -7.21  -4.69  -637.446271    2      1      
iter:  19  04:14:51  -7.20  -4.67  -637.446206    2      1      
iter:  20  04:17:19  -7.40  -5.00  -637.446153    2      1      

Converged after 20 iterations.

Dipole moment: (-59.239916, -42.714872, -0.350565) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.347508
Potential:     -424.455555
External:        +0.000000
XC:            -437.601863
Entropy (-ST):   -1.244976
Local:          +12.886245
--------------------------
Free energy:   -638.068641
Extrapolated:  -637.446153

Fermi level: -5.19416

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06525    0.04800
  0   319     -5.01137    0.03077
  0   320     -5.00521    0.02918
  0   321     -4.98498    0.02442

  1   318     -5.31089    0.33896
  1   319     -5.29063    0.32181
  1   320     -5.27078    0.30341
  1   321     -5.21112    0.24102



Forces in eV/Ang:
  0 O    -0.00000    0.00697    0.78179
  1 Mo    0.00000   -0.02369   -3.07244
  2 Mo    0.00000   -0.00342    2.34839
  3 O     2.47291    0.00110   -0.42441
  4 O    -2.47291    0.00110   -0.42441
  5 O     0.00000   -0.01753    2.34359
  6 O    -0.00000    0.00134   -3.01983
  7 Mo    0.00000   -0.18139   -0.17279
  8 Mo   -0.00000    0.05473   -0.16014
  9 O     2.62290    0.01836   -0.24584
 10 O    -2.62290    0.01836   -0.24584
 11 O     0.00000   -0.03281    2.20315
 12 O    -0.00000    0.00824    0.02554
 13 Mo    0.00000   -0.15727   -0.03029
 14 Mo    0.00000   -0.00256   -0.02170
 15 O    -0.00302    0.01163    0.01468
 16 O     0.00302    0.01163    0.01468
 17 O     0.00000   -0.08746    0.59150
 18 O    -0.00000    0.00312   -0.03202
 19 Mo   -0.00000    0.02569    0.05592
 20 Mo   -0.00000    0.07933   -1.50236
 21 O    -0.11978    0.15250    0.24403
 22 O     0.11978    0.15250    0.24403
 23 O    -0.00000    0.02260   -0.07279
 24 O     0.00000   -0.00306    0.77311
 25 Mo    0.00000   -0.00137   -3.10748
 26 Mo    0.00000   -0.00202    2.35836
 27 O     2.47686   -0.00054   -0.42556
 28 O    -2.47686   -0.00054   -0.42556
 29 O    -0.00000    0.00631    2.32495
 30 O     0.00000   -0.01764   -2.99830
 31 Mo   -0.00000    0.25913   -0.09213
 32 Mo    0.00000   -0.01384    0.02306
 33 O     2.61381   -0.03243   -0.26495
 34 O    -2.61381   -0.03243   -0.26495
 35 O    -0.00000    0.03279    2.21860
 36 O     0.00000   -0.03005    0.04805
 37 Mo   -0.00000    0.16680   -0.07902
 38 Mo    0.00000    0.00678   -0.02468
 39 O     0.00041   -0.00834    0.01251
 40 O    -0.00041   -0.00834    0.01251
 41 O     0.00000   -0.02952    0.01128
 42 O     0.00000   -0.01333    0.01436
 43 Mo    0.00000   -0.02009    0.09814
 44 Mo   -0.00000    0.04983    0.31671
 45 O    -0.19394   -0.18389    0.12907
 46 O     0.19394   -0.18389    0.12907
 47 O     0.00000   -0.00748   -0.01653
 48 O     0.00000   -0.00192    0.76684
 49 Mo   -0.00000    0.01641   -3.09106
 50 Mo   -0.00000    0.00418    2.34040
 51 O     2.47151    0.00022   -0.42710
 52 O    -2.47151    0.00022   -0.42710
 53 O    -0.00000    0.01820    2.33783
 54 O    -0.00000    0.00629   -2.99459
 55 Mo    0.00000   -0.02931    0.13041
 56 Mo    0.00000   -0.01491   -0.04244
 57 O     2.60254    0.02499   -0.27592
 58 O    -2.60254    0.02499   -0.27592
 59 O     0.00000   -0.07539    2.42903
 60 O    -0.00000    0.01775    0.03997
 61 Mo   -0.00000    0.00740   -0.02996
 62 Mo    0.00000    0.00201   -0.02304
 63 O    -0.00205    0.00264    0.00211
 64 O     0.00205    0.00264    0.00211
 65 O    -0.00000    0.05984   -0.08336
 66 O    -0.00000    0.01918    0.02070
 67 Mo   -0.00000    0.01953    0.04412
 68 Mo   -0.00000    0.05054    0.12345
 69 O    -0.00289    0.00248   -0.00498
 70 O     0.00289    0.00248   -0.00498
 71 O     0.00000   -0.02401   -0.03047
 72 N     0.00000   -0.24638   -0.20143
 73 N    -0.00000    0.31788    0.25661
 74 O     0.00000   -0.14038   -0.22925

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.576320   27.448694    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.466434   28.104761    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.167984   24.646570    ( 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  04:28:07  -3.22   +inf  -637.463140    4      1      
iter:   2  04:31:28  -3.53  -3.07  -637.652601    3      1      
iter:   3  04:34:51  -3.88  -2.42  -637.451401    3      1      
iter:   4  04:38:14  -4.31  -3.43  -637.448928    3      1      
iter:   5  04:41:34  -4.60  -3.77  -637.447104    3      1      
iter:   6  04:44:54  -4.77  -4.01  -637.447392    3      1      
iter:   7  04:48:14  -5.30  -4.13  -637.446970    3      1      
iter:   8  04:51:36  -5.45  -4.08  -637.447302    3      1      
iter:   9  04:54:59  -5.57  -4.36  -637.446801    3      1      
iter:  10  04:58:22  -5.84  -4.05  -637.447142    2      1      
iter:  11  05:01:42  -6.27  -4.26  -637.447035    3      1      
iter:  12  05:05:02  -6.56  -4.55  -637.446917    2      1      
iter:  13  05:08:23  -6.74  -4.58  -637.447024    2      1      
iter:  14  05:11:39  -6.88  -4.70  -637.446950    2      1      
iter:  15  05:14:35  -7.03  -4.71  -637.447136    2      1      
iter:  16  05:17:22  -7.49  -4.70  -637.447002    2      1      

Converged after 16 iterations.

Dipole moment: (-59.239833, -42.716985, -0.341205) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.296995
Potential:     -424.434365
External:        +0.000000
XC:            -437.565169
Entropy (-ST):   -1.244885
Local:          +12.877979
--------------------------
Free energy:   -638.069445
Extrapolated:  -637.447002

Fermi level: -5.18556

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05660    0.04798
  0   319     -5.00272    0.03076
  0   320     -4.99671    0.02920
  0   321     -4.97630    0.02440

  1   318     -5.30232    0.33898
  1   319     -5.28207    0.32184
  1   320     -5.26220    0.30344
  1   321     -5.20251    0.24101



Forces in eV/Ang:
  0 O    -0.00000    0.00699    0.78267
  1 Mo    0.00000   -0.02367   -3.07151
  2 Mo    0.00000   -0.00340    2.35076
  3 O     2.47271    0.00109   -0.42307
  4 O    -2.47271    0.00109   -0.42307
  5 O     0.00000   -0.01753    2.34359
  6 O    -0.00000    0.00136   -3.02053
  7 Mo    0.00000   -0.18139   -0.17291
  8 Mo   -0.00000    0.05464   -0.15976
  9 O     2.62307    0.01839   -0.24578
 10 O    -2.62307    0.01839   -0.24578
 11 O     0.00000   -0.03280    2.20354
 12 O    -0.00000    0.00838    0.02585
 13 Mo    0.00000   -0.15760   -0.02939
 14 Mo    0.00000   -0.00273   -0.02130
 15 O    -0.00292    0.01158    0.01516
 16 O     0.00292    0.01158    0.01516
 17 O     0.00000   -0.08656    0.59329
 18 O    -0.00000    0.00307   -0.03121
 19 Mo   -0.00000    0.02571    0.05099
 20 Mo   -0.00000    0.07754   -1.50645
 21 O    -0.11988    0.15271    0.24006
 22 O     0.11988    0.15271    0.24006
 23 O    -0.00000    0.02304   -0.07372
 24 O     0.00000   -0.00305    0.77400
 25 Mo    0.00000   -0.00137   -3.10658
 26 Mo    0.00000   -0.00201    2.36072
 27 O     2.47665   -0.00051   -0.42423
 28 O    -2.47665   -0.00051   -0.42423
 29 O    -0.00000    0.00632    2.32482
 30 O     0.00000   -0.01762   -2.99901
 31 Mo   -0.00000    0.25913   -0.09221
 32 Mo    0.00000   -0.01376    0.02331
 33 O     2.61399   -0.03246   -0.26490
 34 O    -2.61399   -0.03246   -0.26490
 35 O    -0.00000    0.03280    2.21917
 36 O     0.00000   -0.03001    0.04816
 37 Mo   -0.00000    0.16697   -0.07869
 38 Mo    0.00000    0.00696   -0.02412
 39 O     0.00040   -0.00834    0.01286
 40 O    -0.00040   -0.00834    0.01286
 41 O     0.00000   -0.02755    0.00574
 42 O     0.00000   -0.01290    0.01478
 43 Mo    0.00000   -0.02023    0.09447
 44 Mo   -0.00000    0.05701    0.14984
 45 O    -0.19425   -0.18562    0.12939
 46 O     0.19425   -0.18562    0.12939
 47 O     0.00000   -0.00884   -0.01795
 48 O     0.00000   -0.00194    0.76776
 49 Mo   -0.00000    0.01639   -3.09017
 50 Mo   -0.00000    0.00415    2.34276
 51 O     2.47128    0.00021   -0.42576
 52 O    -2.47128    0.00021   -0.42576
 53 O    -0.00000    0.01819    2.33779
 54 O    -0.00000    0.00623   -2.99529
 55 Mo    0.00000   -0.02929    0.13029
 56 Mo    0.00000   -0.01488   -0.04197
 57 O     2.60273    0.02501   -0.27587
 58 O    -2.60273    0.02501   -0.27587
 59 O     0.00000   -0.07539    2.42959
 60 O    -0.00000    0.01797    0.04027
 61 Mo   -0.00000    0.00605   -0.02850
 62 Mo    0.00000    0.00198   -0.02261
 63 O    -0.00189    0.00277    0.00245
 64 O     0.00189    0.00277    0.00245
 65 O    -0.00000    0.06075   -0.08217
 66 O    -0.00000    0.01896    0.02132
 67 Mo   -0.00000    0.02185    0.03921
 68 Mo   -0.00000    0.04632    0.11655
 69 O     0.00316    0.00748   -0.01281
 70 O    -0.00316    0.00748   -0.01281
 71 O     0.00000   -0.02457   -0.03230
 72 N    -0.00000    0.12622    0.08618
 73 N     0.00000   -0.10557   -0.01727
 74 O     0.00000   -0.13198   -0.05152

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.581639   27.449490    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.469272   28.108879    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.169926   24.645862    ( 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  05:31:03  -3.85   +inf  -637.456361    3      1      
iter:   2  05:34:20  -3.87  -3.21  -637.560105    3      1      
iter:   3  05:37:36  -4.11  -2.55  -637.448069    3      1      
iter:   4  05:40:52  -4.62  -3.77  -637.447391    3      1      
iter:   5  05:44:06  -4.98  -4.23  -637.447073    2      1      
iter:   6  05:47:22  -5.37  -4.39  -637.447176    2      1      
iter:   7  05:50:38  -5.98  -4.65  -637.447106    2      1      
iter:   8  05:53:54  -6.14  -4.80  -637.447432    2      1      
iter:   9  05:57:10  -6.59  -4.40  -637.447041    2      1      
iter:  10  06:00:28  -6.72  -4.55  -637.447147    2      1      
iter:  11  06:03:46  -7.12  -4.84  -637.447133    2      1      
iter:  12  06:06:53  -7.27  -4.97  -637.447135    2      1      
iter:  13  06:09:59  -7.51  -5.25  -637.447127    2      1      

Converged after 13 iterations.

Dipole moment: (-59.239860, -42.716682, -0.343489) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.357900
Potential:     -424.481073
External:        +0.000000
XC:            -437.578894
Entropy (-ST):   -1.244874
Local:          +12.877376
--------------------------
Free energy:   -638.069564
Extrapolated:  -637.447127

Fermi level: -5.18776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05867    0.04793
  0   319     -5.00488    0.03075
  0   320     -4.99911    0.02926
  0   321     -4.97857    0.02442

  1   318     -5.30451    0.33897
  1   319     -5.28413    0.32172
  1   320     -5.26450    0.30354
  1   321     -5.20457    0.24086



Forces in eV/Ang:
  0 O    -0.00000    0.00697    0.78223
  1 Mo    0.00000   -0.02365   -3.07209
  2 Mo    0.00000   -0.00340    2.34929
  3 O     2.47248    0.00108   -0.42395
  4 O    -2.47248    0.00108   -0.42395
  5 O     0.00000   -0.01753    2.34347
  6 O    -0.00000    0.00136   -3.02049
  7 Mo    0.00000   -0.18140   -0.17325
  8 Mo   -0.00000    0.05466   -0.16027
  9 O     2.62287    0.01840   -0.24610
 10 O    -2.62287    0.01840   -0.24610
 11 O     0.00000   -0.03277    2.20264
 12 O    -0.00000    0.00843    0.02536
 13 Mo    0.00000   -0.15765   -0.02977
 14 Mo    0.00000   -0.00272   -0.02123
 15 O    -0.00291    0.01168    0.01486
 16 O     0.00291    0.01168    0.01486
 17 O     0.00000   -0.08605    0.59197
 18 O    -0.00000    0.00312   -0.03137
 19 Mo   -0.00000    0.02563    0.05099
 20 Mo   -0.00000    0.07728   -1.50533
 21 O    -0.11985    0.15256    0.24189
 22 O     0.11985    0.15256    0.24189
 23 O    -0.00000    0.02295   -0.07316
 24 O     0.00000   -0.00303    0.77355
 25 Mo    0.00000   -0.00137   -3.10714
 26 Mo    0.00000   -0.00202    2.35921
 27 O     2.47642   -0.00051   -0.42511
 28 O    -2.47642   -0.00051   -0.42511
 29 O    -0.00000    0.00631    2.32462
 30 O     0.00000   -0.01763   -2.99896
 31 Mo   -0.00000    0.25917   -0.09253
 32 Mo    0.00000   -0.01376    0.02282
 33 O     2.61377   -0.03246   -0.26518
 34 O    -2.61377   -0.03246   -0.26518
 35 O    -0.00000    0.03280    2.21823
 36 O     0.00000   -0.03002    0.04767
 37 Mo   -0.00000    0.16671   -0.07907
 38 Mo    0.00000    0.00705   -0.02433
 39 O     0.00036   -0.00840    0.01266
 40 O    -0.00036   -0.00840    0.01266
 41 O     0.00000   -0.02699    0.00555
 42 O     0.00000   -0.01299    0.01500
 43 Mo    0.00000   -0.02020    0.09441
 44 Mo   -0.00000    0.05933    0.11511
 45 O    -0.19461   -0.18553    0.13149
 46 O     0.19461   -0.18553    0.13149
 47 O     0.00000   -0.00993   -0.01717
 48 O     0.00000   -0.00195    0.76734
 49 Mo   -0.00000    0.01638   -3.09078
 50 Mo   -0.00000    0.00416    2.34126
 51 O     2.47104    0.00021   -0.42665
 52 O    -2.47104    0.00021   -0.42665
 53 O    -0.00000    0.01819    2.33764
 54 O    -0.00000    0.00623   -2.99525
 55 Mo    0.00000   -0.02932    0.13005
 56 Mo    0.00000   -0.01491   -0.04245
 57 O     2.60253    0.02501   -0.27616
 58 O    -2.60253    0.02501   -0.27616
 59 O     0.00000   -0.07540    2.42860
 60 O    -0.00000    0.01803    0.03965
 61 Mo   -0.00000    0.00578   -0.02844
 62 Mo    0.00000    0.00187   -0.02277
 63 O    -0.00191    0.00273    0.00223
 64 O     0.00191    0.00273    0.00223
 65 O    -0.00000    0.06071   -0.08322
 66 O    -0.00000    0.01907    0.02128
 67 Mo   -0.00000    0.02258    0.03782
 68 Mo   -0.00000    0.04590    0.11625
 69 O     0.00521    0.00918   -0.01415
 70 O    -0.00521    0.00918   -0.01415
 71 O     0.00000   -0.02419   -0.03172
 72 N    -0.00000    0.09441    0.11517
 73 N     0.00000   -0.09409   -0.00314
 74 O     0.00000   -0.14695   -0.01076

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.582654   27.450469    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.470784   28.109299    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.166140   24.645658    ( 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  06:27:32  -4.39   +inf  -637.447559    2      1      
iter:   2  06:30:50  -5.24  -4.24  -637.449924    2      1      
iter:   3  06:34:08  -5.67  -3.67  -637.447546    2      1      
iter:   4  06:37:22  -5.88  -4.37  -637.447824    2      1      
iter:   5  06:40:36  -6.05  -4.63  -637.447727    2      1      
iter:   6  06:43:52  -6.60  -4.52  -637.447695    2      1      
iter:   7  06:47:07  -7.08  -4.95  -637.447759    2      1      
iter:   8  06:50:27  -7.02  -4.93  -637.447666    2      1      
iter:   9  06:53:36  -7.32  -4.95  -637.447779    2      1      
iter:  10  06:56:35  -7.50  -4.95  -637.447697    2      1      

Converged after 10 iterations.

Dipole moment: (-59.239866, -42.716298, -0.343313) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.374349
Potential:     -424.493813
External:        +0.000000
XC:            -437.582045
Entropy (-ST):   -1.244878
Local:          +12.876251
--------------------------
Free energy:   -638.070136
Extrapolated:  -637.447697

Fermi level: -5.18761

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05856    0.04795
  0   319     -5.00477    0.03076
  0   320     -4.99886    0.02923
  0   321     -4.97830    0.02439

  1   318     -5.30436    0.33897
  1   319     -5.28401    0.32174
  1   320     -5.26432    0.30351
  1   321     -5.20450    0.24094



Forces in eV/Ang:
  0 O    -0.00000    0.00700    0.78221
  1 Mo    0.00000   -0.02367   -3.07184
  2 Mo    0.00000   -0.00338    2.34922
  3 O     2.47284    0.00111   -0.42391
  4 O    -2.47284    0.00111   -0.42391
  5 O     0.00000   -0.01751    2.34342
  6 O    -0.00000    0.00135   -3.02000
  7 Mo    0.00000   -0.18138   -0.17300
  8 Mo   -0.00000    0.05469   -0.16022
  9 O     2.62287    0.01840   -0.24600
 10 O    -2.62287    0.01840   -0.24600
 11 O     0.00000   -0.03277    2.20306
 12 O    -0.00000    0.00820    0.02551
 13 Mo    0.00000   -0.15750   -0.02996
 14 Mo    0.00000   -0.00265   -0.02154
 15 O    -0.00279    0.01163    0.01474
 16 O     0.00279    0.01163    0.01474
 17 O     0.00000   -0.08668    0.59226
 18 O    -0.00000    0.00305   -0.03158
 19 Mo   -0.00000    0.02576    0.05187
 20 Mo   -0.00000    0.07727   -1.50689
 21 O    -0.11983    0.15247    0.24228
 22 O     0.11983    0.15247    0.24228
 23 O    -0.00000    0.02272   -0.07312
 24 O     0.00000   -0.00305    0.77354
 25 Mo    0.00000   -0.00135   -3.10689
 26 Mo    0.00000   -0.00204    2.35915
 27 O     2.47674   -0.00051   -0.42507
 28 O    -2.47674   -0.00051   -0.42507
 29 O    -0.00000    0.00631    2.32468
 30 O     0.00000   -0.01766   -2.99848
 31 Mo   -0.00000    0.25915   -0.09230
 32 Mo    0.00000   -0.01381    0.02300
 33 O     2.61378   -0.03247   -0.26510
 34 O    -2.61378   -0.03247   -0.26510
 35 O    -0.00000    0.03280    2.21874
 36 O     0.00000   -0.03005    0.04803
 37 Mo   -0.00000    0.16738   -0.07876
 38 Mo    0.00000    0.00694   -0.02441
 39 O     0.00045   -0.00833    0.01247
 40 O    -0.00045   -0.00833    0.01247
 41 O     0.00000   -0.02834    0.00456
 42 O     0.00000   -0.01297    0.01460
 43 Mo    0.00000   -0.02048    0.09479
 44 Mo   -0.00000    0.06470    0.10707
 45 O    -0.19282   -0.18664    0.12836
 46 O     0.19282   -0.18664    0.12836
 47 O     0.00000   -0.00904   -0.01623
 48 O     0.00000   -0.00195    0.76728
 49 Mo   -0.00000    0.01636   -3.09051
 50 Mo   -0.00000    0.00416    2.34122
 51 O     2.47141    0.00018   -0.42661
 52 O    -2.47141    0.00018   -0.42661
 53 O    -0.00000    0.01818    2.33762
 54 O    -0.00000    0.00628   -2.99475
 55 Mo    0.00000   -0.02932    0.13026
 56 Mo    0.00000   -0.01489   -0.04242
 57 O     2.60253    0.02500   -0.27607
 58 O    -2.60253    0.02500   -0.27607
 59 O     0.00000   -0.07540    2.42916
 60 O    -0.00000    0.01808    0.03987
 61 Mo   -0.00000    0.00597   -0.02893
 62 Mo    0.00000    0.00188   -0.02280
 63 O    -0.00193    0.00270    0.00213
 64 O     0.00193    0.00270    0.00213
 65 O    -0.00000    0.06017   -0.08325
 66 O    -0.00000    0.01903    0.02099
 67 Mo   -0.00000    0.02195    0.03952
 68 Mo   -0.00000    0.04760    0.11963
 69 O     0.00264    0.00792   -0.00955
 70 O    -0.00264    0.00792   -0.00955
 71 O     0.00000   -0.02428   -0.03067
 72 N    -0.00000    0.08977    0.10759
 73 N     0.00000   -0.10499   -0.01916
 74 O     0.00000   -0.14442   -0.00412

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.596150   27.461116    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.488907   28.115106    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.126191   24.643646    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:06:01  -2.33   +inf  -637.452711    3      1      
iter:   2  07:09:23  -3.26  -3.44  -637.464524    3      1      
iter:   3  07:12:44  -3.78  -3.07  -637.454946    3      1      
iter:   4  07:16:02  -4.06  -3.10  -637.455427    3      1      
iter:   5  07:19:19  -4.05  -3.34  -637.451790    3      1      
iter:   6  07:22:33  -4.47  -3.62  -637.450496    3      1      
iter:   7  07:25:42  -4.97  -4.03  -637.450736    3      1      
iter:   8  07:28:51  -4.98  -4.01  -637.449912    3      1      
iter:   9  07:32:05  -5.27  -3.97  -637.450933    2      1      
iter:  10  07:35:21  -5.51  -4.06  -637.450416    2      1      
iter:  11  07:38:37  -5.85  -4.44  -637.450292    2      1      
iter:  12  07:41:51  -6.07  -4.20  -637.450517    3      1      
iter:  13  07:45:09  -6.57  -4.40  -637.450435    2      1      
iter:  14  07:48:27  -6.58  -4.71  -637.450368    2      1      
iter:  15  07:51:45  -6.49  -4.84  -637.450629    2      1      
iter:  16  07:55:03  -6.94  -4.53  -637.450305    2      1      
iter:  17  07:58:02  -7.39  -4.68  -637.450369    2      1      
iter:  18  08:00:40  -7.55  -4.89  -637.450430    2      1      

Converged after 18 iterations.

Dipole moment: (-59.239843, -42.710827, -0.340884) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.558944
Potential:     -424.648896
External:        +0.000000
XC:            -437.609482
Entropy (-ST):   -1.244722
Local:          +12.871364
--------------------------
Free energy:   -638.072791
Extrapolated:  -637.450430

Fermi level: -5.18527

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05611    0.04790
  0   319     -5.00262    0.03081
  0   320     -4.99621    0.02915
  0   321     -4.97490    0.02416

  1   318     -5.30214    0.33907
  1   319     -5.28158    0.32166
  1   320     -5.26223    0.30374
  1   321     -5.20209    0.24087



Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.78255
  1 Mo    0.00000   -0.02394   -3.07147
  2 Mo    0.00000   -0.00340    2.34947
  3 O     2.47264    0.00107   -0.42392
  4 O    -2.47264    0.00107   -0.42392
  5 O     0.00000   -0.01750    2.34297
  6 O    -0.00000    0.00135   -3.02005
  7 Mo    0.00000   -0.18151   -0.17316
  8 Mo   -0.00000    0.05483   -0.15994
  9 O     2.62259    0.01830   -0.24629
 10 O    -2.62259    0.01830   -0.24629
 11 O     0.00000   -0.03286    2.20292
 12 O     0.00000    0.00696    0.02482
 13 Mo    0.00000   -0.15587   -0.03077
 14 Mo    0.00000   -0.00261   -0.02245
 15 O    -0.00260    0.01184    0.01460
 16 O     0.00260    0.01184    0.01460
 17 O     0.00000   -0.09471    0.58888
 18 O    -0.00000    0.00213   -0.03120
 19 Mo   -0.00000    0.02638    0.04890
 20 Mo   -0.00000    0.09272   -1.51472
 21 O    -0.11706    0.15338    0.24281
 22 O     0.11706    0.15338    0.24281
 23 O    -0.00000    0.02508   -0.07275
 24 O     0.00000   -0.00310    0.77375
 25 Mo    0.00000   -0.00119   -3.10666
 26 Mo    0.00000   -0.00200    2.35941
 27 O     2.47652   -0.00049   -0.42506
 28 O    -2.47652   -0.00049   -0.42506
 29 O    -0.00000    0.00627    2.32432
 30 O     0.00000   -0.01758   -2.99856
 31 Mo   -0.00000    0.25916   -0.09270
 32 Mo    0.00000   -0.01410    0.02294
 33 O     2.61364   -0.03248   -0.26540
 34 O    -2.61364   -0.03248   -0.26540
 35 O    -0.00000    0.03289    2.21843
 36 O     0.00000   -0.03009    0.04764
 37 Mo   -0.00000    0.17315   -0.07597
 38 Mo    0.00000    0.00692   -0.02556
 39 O     0.00085   -0.00847    0.01181
 40 O    -0.00085   -0.00847    0.01181
 41 O     0.00000   -0.03840   -0.00184
 42 O     0.00000   -0.01258    0.01584
 43 Mo    0.00000   -0.02237    0.09650
 44 Mo    0.00000   -0.00386   -0.01035
 45 O    -0.17832   -0.19783    0.11215
 46 O     0.17832   -0.19783    0.11215
 47 O     0.00000   -0.00776   -0.01484
 48 O     0.00000   -0.00193    0.76740
 49 Mo   -0.00000    0.01645   -3.09005
 50 Mo   -0.00000    0.00416    2.34150
 51 O     2.47118    0.00020   -0.42663
 52 O    -2.47118    0.00020   -0.42663
 53 O    -0.00000    0.01822    2.33735
 54 O    -0.00000    0.00628   -2.99483
 55 Mo    0.00000   -0.02927    0.13013
 56 Mo    0.00000   -0.01467   -0.04259
 57 O     2.60224    0.02495   -0.27636
 58 O    -2.60224    0.02495   -0.27636
 59 O     0.00000   -0.07542    2.42841
 60 O    -0.00000    0.01715    0.03980
 61 Mo   -0.00000    0.00828   -0.03300
 62 Mo    0.00000    0.00171   -0.02342
 63 O    -0.00170    0.00233    0.00228
 64 O     0.00170    0.00233    0.00228
 65 O    -0.00000    0.05536   -0.08091
 66 O    -0.00000    0.01742    0.02263
 67 Mo   -0.00000    0.01805    0.02867
 68 Mo   -0.00000    0.07621    0.11666
 69 O    -0.01368   -0.00581    0.01628
 70 O     0.01368   -0.00581    0.01628
 71 O     0.00000   -0.02027   -0.02730
 72 N    -0.00000    0.15554    0.13264
 73 N     0.00000   -0.24046   -0.15714
 74 O     0.00000   -0.07529    0.11742

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.611092   27.474955    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.508434   28.121605    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.086195   24.644241    ( 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  08:07:33  -2.30   +inf  -637.452027    3      1      
iter:   2  08:10:51  -3.20  -3.23  -637.525487    3      1      
iter:   3  08:14:08  -3.70  -2.69  -637.450242    3      1      
iter:   4  08:17:27  -4.02  -3.31  -637.453312    3      1      
iter:   5  08:20:47  -4.01  -3.39  -637.450186    3      1      
iter:   6  08:24:07  -4.40  -3.70  -637.449682    2      1      
iter:   7  08:27:26  -4.86  -3.92  -637.449421    2      1      
iter:   8  08:30:45  -4.86  -4.08  -637.448560    3      1      
iter:   9  08:34:03  -5.35  -3.74  -637.450685    2      1      
iter:  10  08:37:22  -5.39  -3.78  -637.449458    3      1      
iter:  11  08:40:40  -5.87  -4.37  -637.449258    2      1      
iter:  12  08:43:59  -6.11  -4.29  -637.449412    2      1      
iter:  13  08:47:17  -6.35  -4.42  -637.449400    2      1      
iter:  14  08:50:36  -6.25  -4.61  -637.449421    2      1      
iter:  15  08:53:55  -6.65  -4.62  -637.449459    2      1      
iter:  16  08:57:14  -6.87  -4.66  -637.449043    2      1      
iter:  17  09:00:22  -7.33  -4.40  -637.449317    2      1      
iter:  18  09:03:17  -7.85  -5.20  -637.449327    2      1      

Converged after 18 iterations.

Dipole moment: (-59.239878, -42.705538, -0.343127) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.559778
Potential:     -424.648074
External:        +0.000000
XC:            -437.614287
Entropy (-ST):   -1.244656
Local:          +12.875584
--------------------------
Free energy:   -638.071655
Extrapolated:  -637.449327

Fermi level: -5.18759

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05844    0.04791
  0   319     -5.00515    0.03087
  0   320     -4.99815    0.02905
  0   321     -4.97634    0.02398

  1   318     -5.30456    0.33915
  1   319     -5.28391    0.32167
  1   320     -5.26467    0.30387
  1   321     -5.20439    0.24084



Forces in eV/Ang:
  0 O    -0.00000    0.00706    0.78225
  1 Mo    0.00000   -0.02420   -3.07212
  2 Mo    0.00000   -0.00341    2.34852
  3 O     2.47253    0.00107   -0.42428
  4 O    -2.47253    0.00107   -0.42428
  5 O     0.00000   -0.01748    2.34267
  6 O    -0.00000    0.00139   -3.02010
  7 Mo    0.00000   -0.18161   -0.17283
  8 Mo   -0.00000    0.05503   -0.15957
  9 O     2.62246    0.01823   -0.24631
 10 O    -2.62246    0.01823   -0.24631
 11 O     0.00000   -0.03297    2.20294
 12 O     0.00000    0.00608    0.02448
 13 Mo    0.00000   -0.15447   -0.03126
 14 Mo    0.00000   -0.00246   -0.02281
 15 O    -0.00262    0.01195    0.01464
 16 O     0.00262    0.01195    0.01464
 17 O     0.00000   -0.10265    0.58631
 18 O     0.00000    0.00176   -0.03082
 19 Mo   -0.00000    0.02776    0.04898
 20 Mo   -0.00000    0.10438   -1.52334
 21 O    -0.11508    0.15410    0.24436
 22 O     0.11508    0.15410    0.24436
 23 O    -0.00000    0.02659   -0.07300
 24 O     0.00000   -0.00316    0.77336
 25 Mo    0.00000   -0.00109   -3.10745
 26 Mo    0.00000   -0.00199    2.35847
 27 O     2.47640   -0.00052   -0.42540
 28 O    -2.47640   -0.00052   -0.42540
 29 O    -0.00000    0.00623    2.32416
 30 O     0.00000   -0.01760   -2.99865
 31 Mo   -0.00000    0.25916   -0.09270
 32 Mo    0.00000   -0.01444    0.02303
 33 O     2.61366   -0.03250   -0.26542
 34 O    -2.61366   -0.03250   -0.26542
 35 O    -0.00000    0.03298    2.21840
 36 O     0.00000   -0.03017    0.04762
 37 Mo   -0.00000    0.17739   -0.07280
 38 Mo    0.00000    0.00677   -0.02623
 39 O     0.00118   -0.00858    0.01148
 40 O    -0.00118   -0.00858    0.01148
 41 O     0.00000   -0.04894    0.00009
 42 O     0.00000   -0.01258    0.01671
 43 Mo    0.00000   -0.02397    0.09837
 44 Mo    0.00000   -0.07102    0.02783
 45 O    -0.16352   -0.20761    0.09275
 46 O     0.16352   -0.20761    0.09275
 47 O     0.00000   -0.00435   -0.01461
 48 O     0.00000   -0.00190    0.76691
 49 Mo   -0.00000    0.01658   -3.09063
 50 Mo   -0.00000    0.00419    2.34055
 51 O     2.47109    0.00020   -0.42699
 52 O    -2.47109    0.00020   -0.42699
 53 O    -0.00000    0.01827    2.33714
 54 O    -0.00000    0.00633   -2.99495
 55 Mo    0.00000   -0.02924    0.13046
 56 Mo    0.00000   -0.01448   -0.04266
 57 O     2.60212    0.02488   -0.27637
 58 O    -2.60212    0.02488   -0.27637
 59 O     0.00000   -0.07541    2.42805
 60 O    -0.00000    0.01593    0.04018
 61 Mo   -0.00000    0.01264   -0.03712
 62 Mo    0.00000    0.00167   -0.02383
 63 O    -0.00161    0.00201    0.00263
 64 O     0.00161    0.00201    0.00263
 65 O    -0.00000    0.05093   -0.07928
 66 O    -0.00000    0.01612    0.02333
 67 Mo   -0.00000    0.01183    0.02286
 68 Mo   -0.00000    0.10357    0.11968
 69 O    -0.03355   -0.02168    0.04305
 70 O     0.03355   -0.02168    0.04305
 71 O     0.00000   -0.01677   -0.02325
 72 N    -0.00000    0.10211    0.09193
 73 N     0.00000   -0.09332    0.00202
 74 O    -0.00000    0.07838    0.07428

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.629589   27.491361    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.530596   28.132588    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.046196   24.643991    ( 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  09:10:15  -2.25   +inf  -637.448737    3      1      
iter:   2  09:13:29  -3.15  -3.22  -637.522375    3      1      
iter:   3  09:16:43  -3.65  -2.69  -637.447137    3      1      
iter:   4  09:19:57  -3.91  -3.27  -637.451004    3      1      
iter:   5  09:23:13  -3.90  -3.30  -637.446556    3      1      
iter:   6  09:26:30  -4.46  -3.64  -637.445716    3      1      
iter:   7  09:29:45  -4.84  -3.92  -637.445638    2      1      
iter:   8  09:33:01  -4.82  -3.99  -637.444519    3      1      
iter:   9  09:36:18  -5.19  -3.63  -637.445827    2      1      
iter:  10  09:39:35  -5.38  -4.02  -637.445555    3      1      
iter:  11  09:42:52  -5.87  -4.26  -637.445273    2      1      
iter:  12  09:46:08  -6.12  -4.18  -637.445444    2      1      
iter:  13  09:49:23  -6.33  -4.52  -637.445473    2      1      
iter:  14  09:52:41  -6.28  -4.58  -637.445488    2      1      
iter:  15  09:56:00  -6.72  -4.63  -637.445362    2      1      
iter:  16  09:59:17  -6.99  -4.91  -637.445500    2      1      
iter:  17  10:02:24  -7.49  -4.75  -637.445339    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239900, -42.700373, -0.345305) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.504876
Potential:     -424.600405
External:        +0.000000
XC:            -437.605686
Entropy (-ST):   -1.244692
Local:          +12.878222
--------------------------
Free energy:   -638.067685
Extrapolated:  -637.445339

Fermi level: -5.18949

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06058    0.04800
  0   319     -5.00730    0.03093
  0   320     -4.99971    0.02897
  0   321     -4.97729    0.02377

  1   318     -5.30649    0.33918
  1   319     -5.28594    0.32179
  1   320     -5.26650    0.30380
  1   321     -5.20644    0.24102



Forces in eV/Ang:
  0 O    -0.00000    0.00708    0.78220
  1 Mo    0.00000   -0.02447   -3.07176
  2 Mo    0.00000   -0.00344    2.34880
  3 O     2.47286    0.00101   -0.42410
  4 O    -2.47286    0.00101   -0.42410
  5 O     0.00000   -0.01748    2.34336
  6 O    -0.00000    0.00139   -3.01952
  7 Mo    0.00000   -0.18173   -0.17214
  8 Mo   -0.00000    0.05525   -0.15882
  9 O     2.62248    0.01813   -0.24589
 10 O    -2.62248    0.01813   -0.24589
 11 O     0.00000   -0.03311    2.20341
 12 O     0.00000    0.00544    0.02481
 13 Mo    0.00000   -0.15309   -0.03134
 14 Mo    0.00000   -0.00229   -0.02260
 15 O    -0.00278    0.01206    0.01486
 16 O     0.00278    0.01206    0.01486
 17 O     0.00000   -0.11101    0.58388
 18 O     0.00000    0.00131   -0.03020
 19 Mo   -0.00000    0.02925    0.04786
 20 Mo   -0.00000    0.11523   -1.53254
 21 O    -0.11302    0.15456    0.24523
 22 O     0.11302    0.15456    0.24523
 23 O    -0.00000    0.02784   -0.07452
 24 O     0.00000   -0.00318    0.77323
 25 Mo    0.00000   -0.00102   -3.10726
 26 Mo    0.00000   -0.00193    2.35876
 27 O     2.47673   -0.00050   -0.42520
 28 O    -2.47673   -0.00050   -0.42520
 29 O    -0.00000    0.00623    2.32487
 30 O     0.00000   -0.01759   -2.99807
 31 Mo   -0.00000    0.25915   -0.09218
 32 Mo    0.00000   -0.01478    0.02346
 33 O     2.61387   -0.03252   -0.26502
 34 O    -2.61387   -0.03252   -0.26502
 35 O    -0.00000    0.03301    2.21880
 36 O     0.00000   -0.03029    0.04806
 37 Mo   -0.00000    0.18090   -0.06913
 38 Mo    0.00000    0.00652   -0.02617
 39 O     0.00145   -0.00870    0.01124
 40 O    -0.00145   -0.00870    0.01124
 41 O     0.00000   -0.05976    0.00332
 42 O     0.00000   -0.01244    0.01714
 43 Mo    0.00000   -0.02576    0.09887
 44 Mo    0.00000   -0.13527    0.06756
 45 O    -0.14725   -0.21809    0.07198
 46 O     0.14725   -0.21809    0.07198
 47 O     0.00000   -0.00050   -0.01526
 48 O     0.00000   -0.00189    0.76665
 49 Mo   -0.00000    0.01675   -3.09024
 50 Mo   -0.00000    0.00419    2.34081
 51 O     2.47141    0.00022   -0.42680
 52 O    -2.47141    0.00022   -0.42680
 53 O    -0.00000    0.01829    2.33797
 54 O    -0.00000    0.00637   -2.99436
 55 Mo    0.00000   -0.02920    0.13116
 56 Mo    0.00000   -0.01432   -0.04246
 57 O     2.60217    0.02485   -0.27598
 58 O    -2.60217    0.02485   -0.27598
 59 O     0.00000   -0.07538    2.42801
 60 O    -0.00000    0.01444    0.04113
 61 Mo   -0.00000    0.01759   -0.04080
 62 Mo    0.00000    0.00176   -0.02368
 63 O    -0.00163    0.00172    0.00304
 64 O     0.00163    0.00172    0.00304
 65 O    -0.00000    0.04691   -0.07744
 66 O    -0.00000    0.01482    0.02404
 67 Mo   -0.00000    0.00608    0.01639
 68 Mo   -0.00000    0.13152    0.12136
 69 O    -0.05181   -0.03601    0.06922
 70 O     0.05181   -0.03601    0.06922
 71 O     0.00000   -0.01374   -0.02024
 72 N    -0.00000    0.07260    0.13003
 73 N     0.00000   -0.08797    0.01400
 74 O    -0.00000    0.10473    0.01587

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.649621   27.511035    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.554118   28.145739    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.006204   24.643167    ( 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  10:15:03  -2.21   +inf  -637.448537    3      1      
iter:   2  10:18:20  -3.12  -3.14  -637.478702    3      1      
iter:   3  10:21:35  -3.60  -2.70  -637.449989    3      1      
iter:   4  10:24:49  -3.91  -3.14  -637.445433    3      1      
iter:   5  10:28:01  -3.80  -3.16  -637.441000    3      1      
iter:   6  10:31:13  -4.35  -3.47  -637.438402    2      1      
iter:   7  10:34:26  -4.78  -3.91  -637.438643    2      1      
iter:   8  10:37:38  -4.86  -3.90  -637.436827    3      1      
iter:   9  10:40:53  -4.95  -3.64  -637.438162    2      1      
iter:  10  10:44:09  -5.38  -4.03  -637.438740    3      1      
iter:  11  10:47:24  -5.79  -3.93  -637.437996    2      1      
iter:  12  10:50:38  -6.09  -4.24  -637.438145    3      1      
iter:  13  10:53:53  -6.18  -4.46  -637.438205    2      1      
iter:  14  10:57:06  -6.33  -4.45  -637.437875    2      1      
iter:  15  11:00:16  -6.55  -4.50  -637.438176    2      1      
iter:  16  11:03:14  -7.05  -4.61  -637.438100    2      1      
iter:  17  11:05:55  -7.13  -4.85  -637.437973    2      1      
iter:  18  11:08:26  -7.37  -4.68  -637.438062    2      1      
iter:  19  11:11:06  -7.63  -5.23  -637.438048    2      1      

Converged after 19 iterations.

Dipole moment: (-59.239963, -42.695222, -0.347448) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.511528
Potential:     -424.594748
External:        +0.000000
XC:            -437.614518
Entropy (-ST):   -1.244574
Local:          +12.881977
--------------------------
Free energy:   -638.060335
Extrapolated:  -637.438048

Fermi level: -5.19168

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06266    0.04796
  0   319     -5.00971    0.03099
  0   320     -5.00169    0.02892
  0   321     -4.97864    0.02360

  1   318     -5.30883    0.33930
  1   319     -5.28812    0.32178
  1   320     -5.26886    0.30396
  1   321     -5.20856    0.24094



Forces in eV/Ang:
  0 O    -0.00000    0.00714    0.78235
  1 Mo    0.00000   -0.02471   -3.07212
  2 Mo    0.00000   -0.00342    2.34818
  3 O     2.47273    0.00101   -0.42429
  4 O    -2.47273    0.00101   -0.42429
  5 O     0.00000   -0.01743    2.34292
  6 O    -0.00000    0.00145   -3.01990
  7 Mo    0.00000   -0.18181   -0.17209
  8 Mo   -0.00000    0.05551   -0.15890
  9 O     2.62240    0.01805   -0.24617
 10 O    -2.62240    0.01805   -0.24617
 11 O     0.00000   -0.03320    2.20358
 12 O     0.00000    0.00486    0.02488
 13 Mo    0.00000   -0.15204   -0.03204
 14 Mo    0.00000   -0.00204   -0.02279
 15 O    -0.00260    0.01220    0.01499
 16 O     0.00260    0.01220    0.01499
 17 O     0.00000   -0.11955    0.58205
 18 O     0.00000    0.00083   -0.02960
 19 Mo   -0.00000    0.03081    0.04778
 20 Mo   -0.00000    0.12365   -1.54346
 21 O    -0.11073    0.15511    0.24627
 22 O     0.11073    0.15511    0.24627
 23 O    -0.00000    0.02854   -0.07544
 24 O     0.00000   -0.00323    0.77333
 25 Mo    0.00000   -0.00098   -3.10780
 26 Mo    0.00000   -0.00193    2.35814
 27 O     2.47655   -0.00048   -0.42537
 28 O    -2.47655   -0.00048   -0.42537
 29 O    -0.00000    0.00620    2.32460
 30 O     0.00000   -0.01756   -2.99854
 31 Mo   -0.00000    0.25913   -0.09241
 32 Mo    0.00000   -0.01511    0.02311
 33 O     2.61397   -0.03251   -0.26535
 34 O    -2.61397   -0.03251   -0.26535
 35 O    -0.00000    0.03306    2.21911
 36 O     0.00000   -0.03044    0.04844
 37 Mo   -0.00000    0.18383   -0.06556
 38 Mo    0.00000    0.00640   -0.02671
 39 O     0.00195   -0.00874    0.01115
 40 O    -0.00195   -0.00874    0.01115
 41 O     0.00000   -0.07083    0.00941
 42 O     0.00000   -0.01206    0.01758
 43 Mo    0.00000   -0.02742    0.09935
 44 Mo    0.00000   -0.19524    0.12180
 45 O    -0.12890   -0.22945    0.04810
 46 O     0.12890   -0.22945    0.04810
 47 O     0.00000    0.00440   -0.01523
 48 O     0.00000   -0.00189    0.76660
 49 Mo   -0.00000    0.01693   -3.09056
 50 Mo   -0.00000    0.00420    2.34020
 51 O     2.47127    0.00019   -0.42698
 52 O    -2.47127    0.00019   -0.42698
 53 O    -0.00000    0.01830    2.33766
 54 O    -0.00000    0.00637   -2.99477
 55 Mo    0.00000   -0.02919    0.13124
 56 Mo    0.00000   -0.01423   -0.04299
 57 O     2.60208    0.02479   -0.27627
 58 O    -2.60208    0.02479   -0.27627
 59 O     0.00000   -0.07537    2.42792
 60 O    -0.00000    0.01294    0.04204
 61 Mo   -0.00000    0.02349   -0.04512
 62 Mo    0.00000    0.00158   -0.02403
 63 O    -0.00144    0.00128    0.00350
 64 O     0.00144    0.00128    0.00350
 65 O    -0.00000    0.04347   -0.07695
 66 O    -0.00000    0.01356    0.02477
 67 Mo    0.00000   -0.00046    0.01159
 68 Mo   -0.00000    0.15867    0.12700
 69 O    -0.07017   -0.04966    0.09678
 70 O     0.07017   -0.04966    0.09678
 71 O     0.00000   -0.01115   -0.01663
 72 N    -0.00000    0.00220    0.03093
 73 N     0.00000   -0.02387    0.00411
 74 O    -0.00000    0.27079   -0.02839

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.660932   27.524601    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.565536   28.156156    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.997202   24.643575    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:25:05  -2.90   +inf  -637.439808    3      1      
iter:   2  11:28:21  -3.82  -3.46  -637.437240    3      1      
iter:   3  11:31:38  -4.33  -3.17  -637.442653    2      1      
iter:   4  11:34:54  -4.63  -3.30  -637.437453    3      1      
iter:   5  11:38:10  -4.33  -3.39  -637.437132    3      1      
iter:   6  11:41:26  -5.15  -3.73  -637.435785    2      1      
iter:   7  11:44:43  -5.51  -4.18  -637.435985    3      1      
iter:   8  11:48:00  -5.40  -4.13  -637.435267    3      1      
iter:   9  11:51:17  -5.57  -4.25  -637.435616    3      1      
iter:  10  11:54:33  -5.96  -4.24  -637.435689    3      1      
iter:  11  11:57:49  -6.43  -4.46  -637.435492    2      1      
iter:  12  12:01:06  -6.68  -4.55  -637.435750    2      1      
iter:  13  12:04:11  -6.74  -4.46  -637.435516    2      1      
iter:  14  12:07:03  -6.77  -4.88  -637.435569    2      1      
iter:  15  12:09:52  -7.08  -4.92  -637.435541    2      1      
iter:  16  12:12:41  -7.53  -4.95  -637.435536    2      1      

Converged after 16 iterations.

Dipole moment: (-59.239978, -42.693961, -0.349319) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.679783
Potential:     -424.725200
External:        +0.000000
XC:            -437.651709
Entropy (-ST):   -1.244558
Local:          +12.883869
--------------------------
Free energy:   -638.057814
Extrapolated:  -637.435536

Fermi level: -5.19354

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06447    0.04794
  0   319     -5.01159    0.03100
  0   320     -5.00362    0.02893
  0   321     -4.98035    0.02356

  1   318     -5.31071    0.33931
  1   319     -5.28995    0.32175
  1   320     -5.27079    0.30402
  1   321     -5.21037    0.24088



Forces in eV/Ang:
  0 O    -0.00000    0.00713    0.78217
  1 Mo    0.00000   -0.02478   -3.07263
  2 Mo    0.00000   -0.00344    2.34761
  3 O     2.47251    0.00100   -0.42474
  4 O    -2.47251    0.00100   -0.42474
  5 O     0.00000   -0.01743    2.34281
  6 O    -0.00000    0.00143   -3.01994
  7 Mo    0.00000   -0.18186   -0.17227
  8 Mo   -0.00000    0.05556   -0.15911
  9 O     2.62238    0.01804   -0.24614
 10 O    -2.62238    0.01804   -0.24614
 11 O     0.00000   -0.03324    2.20362
 12 O     0.00000    0.00484    0.02510
 13 Mo    0.00000   -0.15193   -0.03192
 14 Mo    0.00000   -0.00190   -0.02217
 15 O    -0.00257    0.01226    0.01527
 16 O     0.00257    0.01226    0.01527
 17 O     0.00000   -0.12140    0.58179
 18 O     0.00000    0.00089   -0.02893
 19 Mo   -0.00000    0.03116    0.04706
 20 Mo   -0.00000    0.12414   -1.54710
 21 O    -0.11020    0.15495    0.24682
 22 O     0.11020    0.15495    0.24682
 23 O    -0.00000    0.02817   -0.07673
 24 O     0.00000   -0.00323    0.77313
 25 Mo    0.00000   -0.00099   -3.10835
 26 Mo    0.00000   -0.00193    2.35755
 27 O     2.47633   -0.00049   -0.42580
 28 O    -2.47633   -0.00049   -0.42580
 29 O    -0.00000    0.00620    2.32448
 30 O     0.00000   -0.01757   -2.99861
 31 Mo   -0.00000    0.25914   -0.09262
 32 Mo    0.00000   -0.01520    0.02290
 33 O     2.61398   -0.03252   -0.26531
 34 O    -2.61398   -0.03252   -0.26531
 35 O    -0.00000    0.03309    2.21932
 36 O     0.00000   -0.03046    0.04873
 37 Mo   -0.00000    0.18412   -0.06462
 38 Mo    0.00000    0.00614   -0.02652
 39 O     0.00209   -0.00875    0.01142
 40 O    -0.00209   -0.00875    0.01142
 41 O     0.00000   -0.07362    0.01218
 42 O     0.00000   -0.01234    0.01778
 43 Mo    0.00000   -0.02789    0.09772
 44 Mo    0.00000   -0.20928    0.16617
 45 O    -0.12419   -0.23133    0.04169
 46 O     0.12419   -0.23133    0.04169
 47 O     0.00000    0.00600   -0.01573
 48 O     0.00000   -0.00190    0.76639
 49 Mo   -0.00000    0.01699   -3.09108
 50 Mo   -0.00000    0.00422    2.33963
 51 O     2.47106    0.00020   -0.42743
 52 O    -2.47106    0.00020   -0.42743
 53 O    -0.00000    0.01830    2.33751
 54 O    -0.00000    0.00641   -2.99482
 55 Mo    0.00000   -0.02918    0.13114
 56 Mo    0.00000   -0.01420   -0.04327
 57 O     2.60207    0.02478   -0.27622
 58 O    -2.60207    0.02478   -0.27622
 59 O     0.00000   -0.07537    2.42794
 60 O    -0.00000    0.01248    0.04245
 61 Mo   -0.00000    0.02523   -0.04620
 62 Mo    0.00000    0.00169   -0.02376
 63 O    -0.00132    0.00117    0.00379
 64 O     0.00132    0.00117    0.00379
 65 O    -0.00000    0.04298   -0.07743
 66 O    -0.00000    0.01357    0.02484
 67 Mo    0.00000   -0.00177    0.01084
 68 Mo   -0.00000    0.16465    0.12923
 69 O    -0.07485   -0.05277    0.10487
 70 O     0.07485   -0.05277    0.10487
 71 O     0.00000   -0.01089   -0.01568
 72 N     0.00000   -0.28017   -0.09939
 73 N    -0.00000    0.25355    0.14622
 74 O    -0.00000    0.24773   -0.07561

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.668089   27.534770    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.572712   28.166518    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.008117   24.643269    ( 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  12:28:11  -3.06   +inf  -637.439717    3      1      
iter:   2  12:31:27  -3.99  -3.78  -637.443833    3      1      
iter:   3  12:34:44  -4.51  -3.36  -637.438507    3      1      
iter:   4  12:38:01  -4.69  -3.47  -637.440448    3      1      
iter:   5  12:41:17  -4.61  -3.63  -637.439118    3      1      
iter:   6  12:44:35  -5.50  -4.02  -637.438750    2      1      
iter:   7  12:47:52  -5.78  -4.40  -637.439084    2      1      
iter:   8  12:51:09  -5.66  -4.26  -637.438600    2      1      
iter:   9  12:54:26  -6.10  -4.24  -637.438934    2      1      
iter:  10  12:57:43  -6.20  -4.48  -637.438720    2      1      
iter:  11  13:01:01  -6.72  -4.66  -637.438707    2      1      
iter:  12  13:04:18  -6.75  -4.60  -637.438877    2      1      
iter:  13  13:07:35  -7.06  -4.57  -637.438789    2      1      
iter:  14  13:10:39  -7.15  -4.97  -637.438813    2      1      
iter:  15  13:13:38  -7.47  -5.00  -637.438692    2      1      

Converged after 15 iterations.

Dipole moment: (-59.239939, -42.695666, -0.347393) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.796969
Potential:     -424.828052
External:        +0.000000
XC:            -437.666531
Entropy (-ST):   -1.244699
Local:          +12.881271
--------------------------
Free energy:   -638.061042
Extrapolated:  -637.438692

Fermi level: -5.19130

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06248    0.04804
  0   319     -5.00934    0.03099
  0   320     -5.00124    0.02890
  0   321     -4.97829    0.02360

  1   318     -5.30835    0.33921
  1   319     -5.28776    0.32180
  1   320     -5.26832    0.30381
  1   321     -5.20836    0.24113



Forces in eV/Ang:
  0 O    -0.00000    0.00712    0.78239
  1 Mo    0.00000   -0.02470   -3.07122
  2 Mo    0.00000   -0.00343    2.34976
  3 O     2.47318    0.00100   -0.42386
  4 O    -2.47318    0.00100   -0.42386
  5 O     0.00000   -0.01743    2.34332
  6 O    -0.00000    0.00144   -3.01912
  7 Mo    0.00000   -0.18179   -0.17184
  8 Mo   -0.00000    0.05548   -0.15858
  9 O     2.62229    0.01806   -0.24588
 10 O    -2.62229    0.01806   -0.24588
 11 O     0.00000   -0.03323    2.20341
 12 O     0.00000    0.00485    0.02497
 13 Mo    0.00000   -0.15223   -0.03177
 14 Mo    0.00000   -0.00203   -0.02255
 15 O    -0.00278    0.01219    0.01506
 16 O     0.00278    0.01219    0.01506
 17 O     0.00000   -0.11900    0.58317
 18 O     0.00000    0.00099   -0.02926
 19 Mo   -0.00000    0.03070    0.04571
 20 Mo   -0.00000    0.12129   -1.54673
 21 O    -0.11085    0.15488    0.24530
 22 O     0.11085    0.15488    0.24530
 23 O    -0.00000    0.02774   -0.07707
 24 O     0.00000   -0.00322    0.77337
 25 Mo    0.00000   -0.00098   -3.10687
 26 Mo    0.00000   -0.00193    2.35972
 27 O     2.47700   -0.00049   -0.42493
 28 O    -2.47700   -0.00049   -0.42493
 29 O    -0.00000    0.00620    2.32497
 30 O     0.00000   -0.01762   -2.99773
 31 Mo   -0.00000    0.25913   -0.09213
 32 Mo    0.00000   -0.01509    0.02343
 33 O     2.61383   -0.03252   -0.26505
 34 O    -2.61383   -0.03252   -0.26505
 35 O    -0.00000    0.03306    2.21898
 36 O     0.00000   -0.03038    0.04846
 37 Mo   -0.00000    0.18380   -0.06536
 38 Mo    0.00000    0.00624   -0.02648
 39 O     0.00168   -0.00878    0.01126
 40 O    -0.00168   -0.00878    0.01126
 41 O     0.00000   -0.07074    0.00854
 42 O     0.00000   -0.01254    0.01738
 43 Mo    0.00000   -0.02757    0.09639
 44 Mo    0.00000   -0.19698    0.11665
 45 O    -0.12853   -0.22881    0.04654
 46 O     0.12853   -0.22881    0.04654
 47 O     0.00000    0.00528   -0.01674
 48 O     0.00000   -0.00188    0.76665
 49 Mo   -0.00000    0.01692   -3.08966
 50 Mo   -0.00000    0.00421    2.34176
 51 O     2.47172    0.00020   -0.42655
 52 O    -2.47172    0.00020   -0.42655
 53 O    -0.00000    0.01831    2.33800
 54 O    -0.00000    0.00642   -2.99400
 55 Mo    0.00000   -0.02921    0.13152
 56 Mo    0.00000   -0.01422   -0.04264
 57 O     2.60197    0.02479   -0.27596
 58 O    -2.60197    0.02479   -0.27596
 59 O     0.00000   -0.07536    2.42781
 60 O    -0.00000    0.01300    0.04214
 61 Mo   -0.00000    0.02316   -0.04505
 62 Mo    0.00000    0.00176   -0.02392
 63 O    -0.00172    0.00137    0.00324
 64 O     0.00172    0.00137    0.00324
 65 O    -0.00000    0.04427   -0.07801
 66 O    -0.00000    0.01400    0.02435
 67 Mo    0.00000   -0.00015    0.01140
 68 Mo   -0.00000    0.15646    0.12594
 69 O    -0.07033   -0.04883    0.09760
 70 O     0.07033   -0.04883    0.09760
 71 O     0.00000   -0.01183   -0.01733
 72 N     0.00000   -0.22605   -0.07680
 73 N    -0.00000    0.18659    0.08608
 74 O    -0.00000    0.25910   -0.02084

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.659370   27.527426    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.560581   28.164785    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.048113   24.643854    ( 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  13:38:02  -2.44   +inf  -637.463703    3      1      
iter:   2  13:41:13  -3.24  -3.02  -637.627623    2      1      
iter:   3  13:44:26  -3.64  -2.43  -637.451440    3      1      
iter:   4  13:47:39  -4.12  -3.32  -637.448329    3      1      
iter:   5  13:50:56  -4.20  -3.45  -637.446030    3      1      
iter:   6  13:54:16  -4.43  -3.80  -637.445871    2      1      
iter:   7  13:57:34  -4.92  -4.02  -637.446230    2      1      
iter:   8  14:00:54  -5.02  -4.15  -637.446366    2      1      
iter:   9  14:04:09  -5.29  -4.22  -637.445741    2      1      
iter:  10  14:07:26  -5.66  -4.21  -637.446749    2      1      
iter:  11  14:10:45  -5.93  -4.03  -637.445856    2      1      
iter:  12  14:14:03  -6.16  -4.31  -637.446024    2      1      
iter:  13  14:17:22  -6.57  -4.47  -637.446014    2      1      
iter:  14  14:20:36  -6.72  -4.69  -637.445981    2      1      
iter:  15  14:23:49  -6.52  -4.77  -637.446081    2      1      
iter:  16  14:26:46  -7.13  -4.93  -637.445946    2      1      
iter:  17  14:29:40  -7.46  -4.72  -637.446047    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239879, -42.701227, -0.345036) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.878199
Potential:     -424.906241
External:        +0.000000
XC:            -437.675118
Entropy (-ST):   -1.244580
Local:          +12.879403
--------------------------
Free energy:   -638.068337
Extrapolated:  -637.446047

Fermi level: -5.18940

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06022    0.04790
  0   319     -5.00715    0.03092
  0   320     -4.99970    0.02899
  0   321     -4.97731    0.02380

  1   318     -5.30648    0.33924
  1   319     -5.28573    0.32169
  1   320     -5.26659    0.30397
  1   321     -5.20615    0.24079



Forces in eV/Ang:
  0 O    -0.00000    0.00709    0.78266
  1 Mo    0.00000   -0.02443   -3.07197
  2 Mo    0.00000   -0.00339    2.34873
  3 O     2.47226    0.00108   -0.42407
  4 O    -2.47226    0.00108   -0.42407
  5 O     0.00000   -0.01745    2.34277
  6 O    -0.00000    0.00144   -3.02027
  7 Mo    0.00000   -0.18163   -0.17274
  8 Mo   -0.00000    0.05524   -0.15926
  9 O     2.62247    0.01820   -0.24623
 10 O    -2.62247    0.01820   -0.24623
 11 O     0.00000   -0.03308    2.20335
 12 O     0.00000    0.00540    0.02462
 13 Mo    0.00000   -0.15376   -0.03129
 14 Mo    0.00000   -0.00213   -0.02260
 15 O    -0.00257    0.01205    0.01483
 16 O     0.00257    0.01205    0.01483
 17 O     0.00000   -0.11020    0.58673
 18 O     0.00000    0.00170   -0.02943
 19 Mo   -0.00000    0.02982    0.04637
 20 Mo   -0.00000    0.10717   -1.54234
 21 O    -0.11320    0.15420    0.24427
 22 O     0.11320    0.15420    0.24427
 23 O    -0.00000    0.02627   -0.07564
 24 O     0.00000   -0.00320    0.77367
 25 Mo    0.00000   -0.00104   -3.10746
 26 Mo    0.00000   -0.00202    2.35870
 27 O     2.47608   -0.00052   -0.42516
 28 O    -2.47608   -0.00052   -0.42516
 29 O    -0.00000    0.00619    2.32428
 30 O     0.00000   -0.01763   -2.99887
 31 Mo   -0.00000    0.25909   -0.09282
 32 Mo    0.00000   -0.01478    0.02297
 33 O     2.61381   -0.03253   -0.26538
 34 O    -2.61381   -0.03253   -0.26538
 35 O    -0.00000    0.03299    2.21900
 36 O     0.00000   -0.03025    0.04797
 37 Mo   -0.00000    0.18127   -0.06892
 38 Mo    0.00000    0.00642   -0.02663
 39 O     0.00149   -0.00861    0.01155
 40 O    -0.00149   -0.00861    0.01155
 41 O     0.00000   -0.06003    0.00245
 42 O     0.00000   -0.01295    0.01717
 43 Mo    0.00000   -0.02643    0.09509
 44 Mo    0.00000   -0.13086    0.05761
 45 O    -0.14384   -0.21833    0.06663
 46 O     0.14384   -0.21833    0.06663
 47 O     0.00000    0.00188   -0.01570
 48 O     0.00000   -0.00189    0.76710
 49 Mo   -0.00000    0.01673   -3.09046
 50 Mo   -0.00000    0.00423    2.34077
 51 O     2.47085    0.00018   -0.42677
 52 O    -2.47085    0.00018   -0.42677
 53 O    -0.00000    0.01831    2.33730
 54 O    -0.00000    0.00637   -2.99513
 55 Mo    0.00000   -0.02925    0.13067
 56 Mo    0.00000   -0.01431   -0.04276
 57 O     2.60212    0.02481   -0.27629
 58 O    -2.60212    0.02481   -0.27629
 59 O     0.00000   -0.07537    2.42818
 60 O    -0.00000    0.01464    0.04116
 61 Mo   -0.00000    0.01761   -0.04157
 62 Mo    0.00000    0.00164   -0.02417
 63 O    -0.00162    0.00169    0.00278
 64 O     0.00162    0.00169    0.00278
 65 O    -0.00000    0.04811   -0.07984
 66 O    -0.00000    0.01542    0.02337
 67 Mo   -0.00000    0.00514    0.01963
 68 Mo   -0.00000    0.12679    0.12667
 69 O    -0.05472   -0.03590    0.07380
 70 O     0.05472   -0.03590    0.07380
 71 O     0.00000   -0.01530   -0.01957
 72 N     0.00000   -0.20682   -0.04837
 73 N    -0.00000    0.16430    0.13221
 74 O    -0.00000    0.16169    0.02640

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.647472   27.513669    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.544805   28.158797    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.085911   24.644049    ( 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  14:41:41  -2.39   +inf  -637.450005    3      1      
iter:   2  14:44:56  -3.29  -3.33  -637.498491    3      1      
iter:   3  14:48:10  -3.77  -2.80  -637.450620    3      1      
iter:   4  14:51:25  -3.93  -3.50  -637.449717    3      1      
iter:   5  14:54:40  -4.08  -3.69  -637.450748    3      1      
iter:   6  14:57:51  -4.59  -3.53  -637.449645    3      1      
iter:   7  15:01:04  -5.07  -4.08  -637.449591    3      1      
iter:   8  15:04:18  -5.01  -4.12  -637.449545    3      1      
iter:   9  15:07:33  -5.29  -4.28  -637.450682    2      1      
iter:  10  15:10:46  -5.70  -3.91  -637.449507    2      1      
iter:  11  15:14:01  -6.11  -4.37  -637.449604    2      1      
iter:  12  15:17:16  -6.36  -4.43  -637.449796    2      1      
iter:  13  15:20:29  -6.38  -4.27  -637.449500    2      1      
iter:  14  15:23:42  -6.59  -4.56  -637.449661    2      1      
iter:  15  15:26:47  -6.79  -4.88  -637.449623    2      1      
iter:  16  15:29:47  -7.22  -5.02  -637.449680    2      1      
iter:  17  15:32:45  -7.57  -5.01  -637.449626    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239846, -42.706212, -0.343232) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.760271
Potential:     -424.821112
External:        +0.000000
XC:            -437.645060
Entropy (-ST):   -1.244666
Local:          +12.878608
--------------------------
Free energy:   -638.071959
Extrapolated:  -637.449626

Fermi level: -5.18755

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05842    0.04792
  0   319     -5.00510    0.03087
  0   320     -4.99810    0.02905
  0   321     -4.97628    0.02397

  1   318     -5.30450    0.33914
  1   319     -5.28386    0.32167
  1   320     -5.26462    0.30385
  1   321     -5.20436    0.24086



Forces in eV/Ang:
  0 O    -0.00000    0.00706    0.78268
  1 Mo    0.00000   -0.02421   -3.07152
  2 Mo    0.00000   -0.00339    2.34965
  3 O     2.47256    0.00107   -0.42387
  4 O    -2.47256    0.00107   -0.42387
  5 O     0.00000   -0.01747    2.34297
  6 O    -0.00000    0.00141   -3.02005
  7 Mo    0.00000   -0.18157   -0.17298
  8 Mo   -0.00000    0.05503   -0.15959
  9 O     2.62248    0.01827   -0.24617
 10 O    -2.62248    0.01827   -0.24617
 11 O     0.00000   -0.03298    2.20314
 12 O     0.00000    0.00608    0.02469
 13 Mo    0.00000   -0.15493   -0.03084
 14 Mo    0.00000   -0.00235   -0.02217
 15 O    -0.00265    0.01195    0.01496
 16 O     0.00265    0.01195    0.01496
 17 O     0.00000   -0.10231    0.58899
 18 O    -0.00000    0.00215   -0.03020
 19 Mo   -0.00000    0.02815    0.04617
 20 Mo   -0.00000    0.09800   -1.53382
 21 O    -0.11526    0.15354    0.24316
 22 O     0.11526    0.15354    0.24316
 23 O    -0.00000    0.02499   -0.07556
 24 O     0.00000   -0.00314    0.77378
 25 Mo    0.00000   -0.00108   -3.10684
 26 Mo    0.00000   -0.00202    2.35960
 27 O     2.47641   -0.00051   -0.42499
 28 O    -2.47641   -0.00051   -0.42499
 29 O    -0.00000    0.00623    2.32440
 30 O     0.00000   -0.01763   -2.99860
 31 Mo   -0.00000    0.25912   -0.09284
 32 Mo    0.00000   -0.01444    0.02299
 33 O     2.61367   -0.03251   -0.26531
 34 O    -2.61367   -0.03251   -0.26531
 35 O    -0.00000    0.03298    2.21862
 36 O     0.00000   -0.03015    0.04786
 37 Mo   -0.00000    0.17777   -0.07197
 38 Mo    0.00000    0.00655   -0.02580
 39 O     0.00109   -0.00859    0.01198
 40 O    -0.00109   -0.00859    0.01198
 41 O     0.00000   -0.05013   -0.00057
 42 O     0.00000   -0.01298    0.01664
 43 Mo    0.00000   -0.02447    0.09312
 44 Mo    0.00000   -0.06172    0.01943
 45 O    -0.15971   -0.20778    0.08546
 46 O     0.15971   -0.20778    0.08546
 47 O     0.00000   -0.00174   -0.01641
 48 O     0.00000   -0.00191    0.76732
 49 Mo   -0.00000    0.01658   -3.09004
 50 Mo   -0.00000    0.00420    2.34169
 51 O     2.47113    0.00019   -0.42658
 52 O    -2.47113    0.00019   -0.42658
 53 O    -0.00000    0.01827    2.33740
 54 O    -0.00000    0.00633   -2.99487
 55 Mo    0.00000   -0.02925    0.13032
 56 Mo    0.00000   -0.01448   -0.04265
 57 O     2.60212    0.02486   -0.27622
 58 O    -2.60212    0.02486   -0.27622
 59 O     0.00000   -0.07541    2.42822
 60 O    -0.00000    0.01592    0.04058
 61 Mo   -0.00000    0.01284   -0.03755
 62 Mo    0.00000    0.00177   -0.02358
 63 O    -0.00164    0.00207    0.00271
 64 O     0.00164    0.00207    0.00271
 65 O    -0.00000    0.05181   -0.08120
 66 O    -0.00000    0.01661    0.02263
 67 Mo   -0.00000    0.01083    0.02496
 68 Mo   -0.00000    0.10037    0.12363
 69 O    -0.03686   -0.02174    0.04885
 70 O     0.03686   -0.02174    0.04885
 71 O     0.00000   -0.01829   -0.02323
 72 N    -0.00000    0.02452    0.05240
 73 N     0.00000   -0.03552   -0.03846
 74 O    -0.00000    0.09993    0.08602

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.633551   27.497882    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.526781   28.150026    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.125894   24.645232    ( 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  15:44:42  -2.30   +inf  -637.452037    3      1      
iter:   2  15:48:06  -3.20  -3.51  -637.452386    3      1      
iter:   3  15:51:30  -3.63  -3.63  -637.455444    3      1      
iter:   4  15:54:53  -3.90  -3.11  -637.465654    3      1      
iter:   5  15:58:14  -4.06  -3.09  -637.449930    3      1      
iter:   6  16:01:32  -4.48  -3.53  -637.450731    3      1      
iter:   7  16:04:51  -4.99  -4.02  -637.450343    2      1      
iter:   8  16:08:10  -4.95  -4.03  -637.451065    2      1      
iter:   9  16:11:29  -5.13  -4.08  -637.450424    2      1      
iter:  10  16:14:49  -5.60  -4.40  -637.450762    2      1      
iter:  11  16:18:09  -6.07  -4.34  -637.450454    2      1      
iter:  12  16:21:28  -6.36  -4.45  -637.450506    2      1      
iter:  13  16:24:45  -6.39  -4.52  -637.450568    2      1      
iter:  14  16:28:05  -6.46  -4.45  -637.450467    2      1      
iter:  15  16:31:24  -6.75  -4.65  -637.450540    2      1      
iter:  16  16:34:43  -7.07  -4.95  -637.450526    2      1      
iter:  17  16:37:45  -7.30  -4.97  -637.450718    2      1      
iter:  18  16:40:42  -7.50  -4.58  -637.450518    2      1      

Converged after 18 iterations.

Dipole moment: (-59.239856, -42.711452, -0.343964) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.493366
Potential:     -424.601580
External:        +0.000000
XC:            -437.597606
Entropy (-ST):   -1.244825
Local:          +12.877714
--------------------------
Free energy:   -638.072931
Extrapolated:  -637.450518

Fermi level: -5.18817

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05928    0.04801
  0   319     -5.00555    0.03082
  0   320     -4.99880    0.02907
  0   321     -4.97778    0.02416

  1   318     -5.30501    0.33905
  1   319     -5.28470    0.32186
  1   320     -5.26493    0.30356
  1   321     -5.20513    0.24103



Forces in eV/Ang:
  0 O    -0.00000    0.00699    0.78206
  1 Mo    0.00000   -0.02399   -3.07214
  2 Mo    0.00000   -0.00343    2.34909
  3 O     2.47286    0.00103   -0.42398
  4 O    -2.47286    0.00103   -0.42398
  5 O     0.00000   -0.01755    2.34364
  6 O    -0.00000    0.00137   -3.01976
  7 Mo    0.00000   -0.18149   -0.17243
  8 Mo   -0.00000    0.05483   -0.15952
  9 O     2.62291    0.01831   -0.24579
 10 O    -2.62291    0.01831   -0.24579
 11 O     0.00000   -0.03293    2.20353
 12 O     0.00000    0.00697    0.02531
 13 Mo    0.00000   -0.15614   -0.02962
 14 Mo    0.00000   -0.00259   -0.02124
 15 O    -0.00288    0.01179    0.01502
 16 O     0.00288    0.01179    0.01502
 17 O     0.00000   -0.09420    0.59057
 18 O    -0.00000    0.00260   -0.03065
 19 Mo   -0.00000    0.02690    0.04913
 20 Mo   -0.00000    0.08891   -1.51877
 21 O    -0.11768    0.15299    0.24300
 22 O     0.11768    0.15299    0.24300
 23 O    -0.00000    0.02431   -0.07477
 24 O     0.00000   -0.00306    0.77327
 25 Mo    0.00000   -0.00119   -3.10729
 26 Mo    0.00000   -0.00197    2.35903
 27 O     2.47680   -0.00050   -0.42511
 28 O    -2.47680   -0.00050   -0.42511
 29 O    -0.00000    0.00631    2.32493
 30 O     0.00000   -0.01763   -2.99827
 31 Mo   -0.00000    0.25914   -0.09200
 32 Mo    0.00000   -0.01411    0.02331
 33 O     2.61396   -0.03248   -0.26494
 34 O    -2.61396   -0.03248   -0.26494
 35 O    -0.00000    0.03290    2.21902
 36 O     0.00000   -0.03004    0.04802
 37 Mo   -0.00000    0.17315   -0.07444
 38 Mo    0.00000    0.00675   -0.02419
 39 O     0.00063   -0.00855    0.01232
 40 O    -0.00063   -0.00855    0.01232
 41 O     0.00000   -0.03872    0.00115
 42 O     0.00000   -0.01305    0.01562
 43 Mo    0.00000   -0.02262    0.09462
 44 Mo    0.00000   -0.01522    0.05892
 45 O    -0.17737   -0.19702    0.10913
 46 O     0.17737   -0.19702    0.10913
 47 O     0.00000   -0.00539   -0.01693
 48 O     0.00000   -0.00193    0.76693
 49 Mo   -0.00000    0.01649   -3.09072
 50 Mo   -0.00000    0.00416    2.34103
 51 O     2.47142    0.00024   -0.42668
 52 O    -2.47142    0.00024   -0.42668
 53 O    -0.00000    0.01823    2.33791
 54 O    -0.00000    0.00629   -2.99459
 55 Mo    0.00000   -0.02927    0.13080
 56 Mo    0.00000   -0.01465   -0.04219
 57 O     2.60257    0.02494   -0.27588
 58 O    -2.60257    0.02494   -0.27588
 59 O     0.00000   -0.07538    2.42909
 60 O    -0.00000    0.01713    0.04044
 61 Mo   -0.00000    0.00883   -0.03229
 62 Mo    0.00000    0.00196   -0.02255
 63 O    -0.00189    0.00251    0.00250
 64 O     0.00189    0.00251    0.00250
 65 O    -0.00000    0.05558   -0.08131
 66 O    -0.00000    0.01776    0.02187
 67 Mo   -0.00000    0.01647    0.03174
 68 Mo   -0.00000    0.07368    0.12019
 69 O    -0.01765   -0.00787    0.01848
 70 O     0.01765   -0.00787    0.01848
 71 O     0.00000   -0.02118   -0.02701
 72 N    -0.00000    0.08420    0.08565
 73 N     0.00000   -0.13738   -0.06208
 74 O     0.00000   -0.01210    0.04412

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.631183   27.493454    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.524851   28.145339    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.123979   24.645028    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:52:10  -3.94   +inf  -637.468305    3      1      
iter:   2  16:55:30  -3.57  -3.05  -637.716487    3      1      
iter:   3  16:58:50  -3.83  -2.37  -637.452333    3      1      
iter:   4  17:02:10  -4.38  -3.60  -637.450799    3      1      
iter:   5  17:05:30  -4.90  -4.29  -637.450456    2      1      
iter:   6  17:08:48  -5.24  -4.47  -637.450462    2      1      
iter:   7  17:12:07  -5.74  -4.60  -637.450454    2      1      
iter:   8  17:15:25  -5.96  -4.84  -637.450573    2      1      
iter:   9  17:18:42  -6.41  -4.72  -637.450301    2      1      
iter:  10  17:21:47  -6.41  -4.38  -637.450484    2      1      
iter:  11  17:24:53  -6.82  -4.97  -637.450476    2      1      
iter:  12  17:27:59  -7.08  -5.00  -637.450428    2      1      
iter:  13  17:31:03  -7.37  -5.09  -637.450445    2      1      
iter:  14  17:34:10  -7.53  -5.28  -637.450432    2      1      

Converged after 14 iterations.

Dipole moment: (-59.239854, -42.711058, -0.343487) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.482369
Potential:     -424.592375
External:        +0.000000
XC:            -437.595447
Entropy (-ST):   -1.244803
Local:          +12.877422
--------------------------
Free energy:   -638.072834
Extrapolated:  -637.450432

Fermi level: -5.18775

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05875    0.04796
  0   319     -5.00512    0.03082
  0   320     -4.99852    0.02911
  0   321     -4.97737    0.02416

  1   318     -5.30460    0.33905
  1   319     -5.28416    0.32175
  1   320     -5.26460    0.30364
  1   321     -5.20466    0.24096



Forces in eV/Ang:
  0 O    -0.00000    0.00701    0.78219
  1 Mo    0.00000   -0.02396   -3.07172
  2 Mo    0.00000   -0.00340    2.34927
  3 O     2.47270    0.00106   -0.42391
  4 O    -2.47270    0.00106   -0.42391
  5 O     0.00000   -0.01752    2.34337
  6 O    -0.00000    0.00137   -3.02041
  7 Mo    0.00000   -0.18150   -0.17309
  8 Mo   -0.00000    0.05484   -0.15951
  9 O     2.62268    0.01830   -0.24607
 10 O    -2.62268    0.01830   -0.24607
 11 O     0.00000   -0.03290    2.20285
 12 O     0.00000    0.00713    0.02505
 13 Mo    0.00000   -0.15605   -0.03022
 14 Mo    0.00000   -0.00255   -0.02147
 15 O    -0.00289    0.01183    0.01504
 16 O     0.00289    0.01183    0.01504
 17 O     0.00000   -0.09483    0.58969
 18 O    -0.00000    0.00245   -0.03057
 19 Mo   -0.00000    0.02733    0.04882
 20 Mo   -0.00000    0.09056   -1.51832
 21 O    -0.11717    0.15317    0.24295
 22 O     0.11717    0.15317    0.24295
 23 O    -0.00000    0.02448   -0.07418
 24 O     0.00000   -0.00310    0.77337
 25 Mo    0.00000   -0.00120   -3.10694
 26 Mo    0.00000   -0.00200    2.35920
 27 O     2.47660   -0.00050   -0.42505
 28 O    -2.47660   -0.00050   -0.42505
 29 O    -0.00000    0.00627    2.32460
 30 O     0.00000   -0.01761   -2.99891
 31 Mo   -0.00000    0.25915   -0.09265
 32 Mo    0.00000   -0.01412    0.02314
 33 O     2.61373   -0.03248   -0.26516
 34 O    -2.61373   -0.03248   -0.26516
 35 O    -0.00000    0.03291    2.21839
 36 O     0.00000   -0.03009    0.04761
 37 Mo   -0.00000    0.17321   -0.07524
 38 Mo    0.00000    0.00681   -0.02478
 39 O     0.00066   -0.00854    0.01229
 40 O    -0.00066   -0.00854    0.01229
 41 O     0.00000   -0.03936    0.00038
 42 O     0.00000   -0.01289    0.01592
 43 Mo    0.00000   -0.02302    0.09509
 44 Mo    0.00000   -0.00759    0.05100
 45 O    -0.17683   -0.19753    0.10849
 46 O     0.17683   -0.19753    0.10849
 47 O     0.00000   -0.00596   -0.01634
 48 O     0.00000   -0.00192    0.76703
 49 Mo   -0.00000    0.01648   -3.09033
 50 Mo   -0.00000    0.00417    2.34125
 51 O     2.47126    0.00020   -0.42661
 52 O    -2.47126    0.00020   -0.42661
 53 O    -0.00000    0.01825    2.33774
 54 O    -0.00000    0.00627   -2.99519
 55 Mo    0.00000   -0.02928    0.13025
 56 Mo    0.00000   -0.01465   -0.04218
 57 O     2.60233    0.02494   -0.27612
 58 O    -2.60233    0.02494   -0.27612
 59 O     0.00000   -0.07542    2.42830
 60 O    -0.00000    0.01691    0.04010
 61 Mo   -0.00000    0.00908   -0.03319
 62 Mo    0.00000    0.00181   -0.02298
 63 O    -0.00191    0.00241    0.00253
 64 O     0.00191    0.00241    0.00253
 65 O    -0.00000    0.05536   -0.08156
 66 O    -0.00000    0.01763    0.02216
 67 Mo   -0.00000    0.01642    0.03053
 68 Mo   -0.00000    0.07592    0.11981
 69 O    -0.01765   -0.00798    0.01980
 70 O     0.01765   -0.00798    0.01980
 71 O     0.00000   -0.02053   -0.02686
 72 N    -0.00000    0.09725    0.15742
 73 N     0.00000   -0.15473   -0.04080
 74 O     0.00000   -0.04785    0.05116

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.640890   27.500023    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.539426   28.144402    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.083985   24.644297    ( 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  17:46:21  -2.40   +inf  -637.452283    3      1      
iter:   2  17:49:43  -3.32  -3.41  -637.450252    3      1      
iter:   3  17:53:06  -3.82  -3.25  -637.460133    3      1      
iter:   4  17:56:30  -4.14  -3.19  -637.452850    3      1      
iter:   5  17:59:53  -4.20  -3.27  -637.451931    3      1      
iter:   6  18:03:14  -4.42  -3.60  -637.450247    2      1      
iter:   7  18:06:35  -4.92  -4.02  -637.450520    2      1      
iter:   8  18:09:55  -5.07  -4.06  -637.449580    2      1      
iter:   9  18:13:14  -5.21  -3.96  -637.450334    3      1      
iter:  10  18:16:33  -5.68  -4.29  -637.451088    3      1      
iter:  11  18:19:50  -5.94  -3.90  -637.450132    2      1      
iter:  12  18:23:08  -6.28  -4.36  -637.450276    2      1      
iter:  13  18:26:27  -6.40  -4.67  -637.450316    2      1      
iter:  14  18:29:46  -6.60  -4.56  -637.450327    2      1      
iter:  15  18:33:05  -6.67  -4.68  -637.450279    2      1      
iter:  16  18:36:23  -7.02  -4.75  -637.450159    2      1      
iter:  17  18:39:19  -7.34  -4.57  -637.450486    2      1      
iter:  18  18:42:02  -7.23  -4.48  -637.450203    2      1      
iter:  19  18:44:40  -7.47  -4.90  -637.450246    2      1      

Converged after 19 iterations.

Dipole moment: (-59.239871, -42.705574, -0.344272) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.626548
Potential:     -424.708573
External:        +0.000000
XC:            -437.622976
Entropy (-ST):   -1.244688
Local:          +12.877099
--------------------------
Free energy:   -638.072590
Extrapolated:  -637.450246

Fermi level: -5.18847

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05946    0.04796
  0   319     -5.00610    0.03088
  0   320     -4.99874    0.02898
  0   321     -4.97711    0.02395

  1   318     -5.30545    0.33916
  1   319     -5.28493    0.32180
  1   320     -5.26542    0.30374
  1   321     -5.20539    0.24098



Forces in eV/Ang:
  0 O    -0.00000    0.00707    0.78241
  1 Mo    0.00000   -0.02423   -3.07158
  2 Mo    0.00000   -0.00340    2.34910
  3 O     2.47285    0.00106   -0.42396
  4 O    -2.47285    0.00106   -0.42396
  5 O     0.00000   -0.01749    2.34313
  6 O    -0.00000    0.00140   -3.02010
  7 Mo    0.00000   -0.18160   -0.17256
  8 Mo   -0.00000    0.05504   -0.15931
  9 O     2.62271    0.01821   -0.24598
 10 O    -2.62271    0.01821   -0.24598
 11 O     0.00000   -0.03300    2.20358
 12 O     0.00000    0.00597    0.02498
 13 Mo    0.00000   -0.15445   -0.03071
 14 Mo    0.00000   -0.00241   -0.02225
 15 O    -0.00267    0.01195    0.01493
 16 O     0.00267    0.01195    0.01493
 17 O     0.00000   -0.10296    0.58745
 18 O     0.00000    0.00175   -0.03069
 19 Mo   -0.00000    0.02812    0.04881
 20 Mo   -0.00000    0.10396   -1.52500
 21 O    -0.11537    0.15393    0.24418
 22 O     0.11537    0.15393    0.24418
 23 O    -0.00000    0.02614   -0.07392
 24 O     0.00000   -0.00315    0.77352
 25 Mo    0.00000   -0.00108   -3.10694
 26 Mo    0.00000   -0.00198    2.35905
 27 O     2.47671   -0.00049   -0.42508
 28 O    -2.47671   -0.00049   -0.42508
 29 O    -0.00000    0.00625    2.32457
 30 O     0.00000   -0.01760   -2.99864
 31 Mo   -0.00000    0.25913   -0.09238
 32 Mo    0.00000   -0.01445    0.02321
 33 O     2.61393   -0.03249   -0.26513
 34 O    -2.61393   -0.03249   -0.26513
 35 O    -0.00000    0.03295    2.21903
 36 O     0.00000   -0.03017    0.04801
 37 Mo   -0.00000    0.17780   -0.07176
 38 Mo    0.00000    0.00670   -0.02541
 39 O     0.00113   -0.00862    0.01178
 40 O    -0.00113   -0.00862    0.01178
 41 O     0.00000   -0.05001   -0.00030
 42 O     0.00000   -0.01251    0.01636
 43 Mo    0.00000   -0.02415    0.09822
 44 Mo    0.00000   -0.06897    0.03437
 45 O    -0.16179   -0.20819    0.08979
 46 O     0.16179   -0.20819    0.08979
 47 O     0.00000   -0.00267   -0.01515
 48 O     0.00000   -0.00191    0.76705
 49 Mo   -0.00000    0.01659   -3.09008
 50 Mo   -0.00000    0.00417    2.34113
 51 O     2.47140    0.00019   -0.42666
 52 O    -2.47140    0.00019   -0.42666
 53 O    -0.00000    0.01826    2.33765
 54 O    -0.00000    0.00631   -2.99490
 55 Mo    0.00000   -0.02924    0.13072
 56 Mo    0.00000   -0.01447   -0.04247
 57 O     2.60234    0.02489   -0.27607
 58 O    -2.60234    0.02489   -0.27607
 59 O     0.00000   -0.07538    2.42864
 60 O    -0.00000    0.01588    0.04072
 61 Mo   -0.00000    0.01270   -0.03687
 62 Mo    0.00000    0.00166   -0.02325
 63 O    -0.00181    0.00204    0.00274
 64 O     0.00181    0.00204    0.00274
 65 O    -0.00000    0.05091   -0.07951
 66 O    -0.00000    0.01616    0.02299
 67 Mo   -0.00000    0.01056    0.02454
 68 Mo   -0.00000    0.10369    0.12132
 69 O    -0.03592   -0.02224    0.04692
 70 O     0.03592   -0.02224    0.04692
 71 O     0.00000   -0.01744   -0.02357
 72 N    -0.00000    0.06132    0.02057
 73 N     0.00000   -0.06043   -0.04765
 74 O    -0.00000    0.06536    0.06734

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.646022   27.505567    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.544798   28.149315    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.082859   24.644881    ( 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  18:51:53  -3.64   +inf  -637.458677    3      1      
iter:   2  18:55:16  -3.88  -3.22  -637.557621    3      1      
