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

User:   hao@node503.cluster
Date:   Thu May  6 11:06:52 2021
Arch:   x86_64
Pid:    21287
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for Mo as LCAO basis

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

  Using partial waves for N as LCAO basis

Reference energy: -2748515.940735

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 2

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 148.17 MiB
  Calculator: 1194.61 MiB
    Density: 82.88 MiB
      Arrays: 17.70 MiB
      Localized functions: 58.45 MiB
      Mixer: 6.74 MiB
    Hamiltonian: 15.37 MiB
      Arrays: 11.57 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.80 MiB
    Wavefunctions: 1096.36 MiB
      Arrays psit_nG: 528.28 MiB
      Eigensolver: 558.48 MiB
      Projections: 1.66 MiB
      Projectors: 7.94 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                   
                                   
                                   
                                   
                                   
                   O               
            O                      
                   N               
          OMo   OO  Mo O           
        O   O    N Mo              
         Mo   O     O O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    0.857152   25.527728    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.195388   24.394785    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.365739   25.555444    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.173671   24.388791    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:10:47  +0.95   +inf  -777.361628    3      1      
iter:   2  11:13:43  +0.14  -0.93  -732.412230    31     1      
iter:   3  11:16:37  +0.48  -0.99  -649.568085    36     1      
iter:   4  11:19:32  -0.05  -1.29  -678.545057    36     1      
iter:   5  11:22:26  -0.36  -1.18  -675.805754    36     1      
iter:   6  11:25:20  -0.56  -1.25  -651.387447    36     1      
iter:   7  11:28:15  -1.00  -1.36  -645.630530    36     1      
iter:   8  11:31:09  -1.41  -1.43  -644.121205    3      1      
iter:   9  11:34:03  -1.56  -1.45  -641.876635    3      1      
iter:  10  11:36:58  -1.59  -1.52  -641.389215    35     1      
iter:  11  11:39:52  -1.53  -1.57  -650.651739    4      1      
iter:  12  11:42:47  -1.42  -1.50  -644.525029    3      1      
iter:  13  11:45:41  -1.70  -1.65  -642.101406    35     1      
iter:  14  11:48:36  -1.86  -1.91  -643.743212    3      1      
iter:  15  11:51:30  -2.14  -1.84  -641.448970    3      1      
iter:  16  11:54:25  -2.58  -2.29  -641.377353    3      1      
iter:  17  11:57:19  -2.63  -2.34  -641.406355    4      1      
iter:  18  12:00:13  -3.14  -2.35  -641.312044    3      1      
iter:  19  12:03:08  -2.66  -2.42  -641.258222    3      1      
iter:  20  12:06:02  -2.77  -2.56  -641.513486    2      1      
iter:  21  12:08:57  -3.32  -2.35  -641.262632    3      1      
iter:  22  12:11:51  -3.43  -2.55  -641.262807    3      1      
iter:  23  12:14:45  -3.44  -2.61  -641.270568    3      1      
iter:  24  12:17:39  -4.06  -2.82  -641.270783    3      1      
iter:  25  12:20:34  -4.27  -2.83  -641.268826    2      1      
iter:  26  12:23:28  -4.33  -2.89  -641.276556    3      1      
iter:  27  12:26:23  -4.32  -2.95  -641.293087    3      1      
iter:  28  12:29:17  -4.26  -2.92  -641.273666    3      1      
iter:  29  12:32:12  -4.17  -2.77  -641.271545    3      1      
iter:  30  12:35:06  -4.33  -3.32  -641.272387    3      1      
iter:  31  12:38:00  -4.67  -3.42  -641.264914    2      1      
iter:  32  12:40:54  -4.81  -3.29  -641.267264    2      1      
iter:  33  12:43:48  -5.18  -3.53  -641.270028    2      1      
iter:  34  12:46:43  -5.28  -3.61  -641.267780    2      1      
iter:  35  12:49:37  -5.55  -3.67  -641.268909    2      1      
iter:  36  12:52:32  -5.71  -3.80  -641.269177    2      1      
iter:  37  12:55:26  -5.79  -3.89  -641.271524    2      1      
iter:  38  12:58:21  -6.03  -3.89  -641.270013    2      1      
iter:  39  13:01:16  -6.53  -4.33  -641.269682    2      1      
iter:  40  13:04:10  -6.75  -4.44  -641.270230    2      1      
iter:  41  13:07:04  -7.10  -4.35  -641.269739    2      1      
iter:  42  13:09:59  -7.34  -4.73  -641.269907    2      1      
iter:  43  13:12:53  -7.54  -4.80  -641.269823    2      1      

Converged after 43 iterations.

Dipole moment: (-59.229804, -42.961266, -0.556324) |e|*Ang

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

Kinetic:       +240.145240
Potential:     -446.180623
External:        +0.000000
XC:            -447.905213
Entropy (-ST):   -1.394519
Local:          +13.368033
--------------------------
Free energy:   -641.967083
Extrapolated:  -641.269823

Fermi level: -5.38925

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.26619    0.05024
  0   322     -5.23964    0.04067
  0   323     -5.17748    0.02386
  0   324     -5.13114    0.01564

  1   321     -5.51624    0.34698
  1   322     -5.49171    0.32705
  1   323     -5.48910    0.32478
  1   324     -5.41412    0.24971



Forces in eV/Ang:
  0 O    -0.00000    0.00493    0.79189
  1 Mo    0.00000   -0.00392   -3.07791
  2 Mo    0.00000   -0.00058    2.35369
  3 O     2.48198    0.00329   -0.42312
  4 O    -2.48198    0.00329   -0.42312
  5 O     0.00000   -0.01331    2.29215
  6 O    -0.00000    0.00218   -3.04433
  7 Mo    0.00000   -0.20185   -0.13119
  8 Mo   -0.00000    0.03900   -0.26890
  9 O     2.59882    0.00240   -0.20980
 10 O    -2.59882    0.00240   -0.20980
 11 O     0.00000   -0.02495    2.08130
 12 O    -0.00000    0.02350   -0.09375
 13 Mo   -0.00000    0.36564    0.53701
 14 Mo    0.00000   -0.02877    0.03586
 15 O     0.00786   -0.02917   -0.03835
 16 O    -0.00786   -0.02917   -0.03835
 17 O     0.00000   -0.27016   -1.42472
 18 O     0.00000   -0.04608    0.01005
 19 Mo    0.00000   -0.26884   -0.21078
 20 Mo    0.00000   -0.66108    1.59770
 21 O     0.65227   -0.58458   -0.21529
 22 O    -0.65227   -0.58458   -0.21529
 23 O     0.00000   -0.05435    0.29884
 24 O     0.00000   -0.00502    0.79398
 25 Mo    0.00000   -0.00409   -3.09980
 26 Mo    0.00000   -0.00172    2.34317
 27 O     2.48511   -0.00209   -0.42372
 28 O    -2.48511   -0.00209   -0.42372
 29 O    -0.00000    0.01286    2.28261
 30 O     0.00000   -0.01901   -3.00489
 31 Mo   -0.00000    0.23914   -0.07433
 32 Mo    0.00000   -0.03146   -0.24372
 33 O     2.61064   -0.01945   -0.24144
 34 O    -2.61064   -0.01945   -0.24144
 35 O    -0.00000    0.06942    2.25635
 36 O    -0.00000    0.00921   -0.13605
 37 Mo    0.00000   -0.03787    0.79609
 38 Mo    0.00000   -0.07229    0.12576
 39 O     0.00396    0.01160   -0.08865
 40 O    -0.00396    0.01160   -0.08865
 41 O    -0.00000    0.31056   -2.02578
 42 O    -0.00000    0.04738   -0.11581
 43 Mo   -0.00000    0.22067   -0.39270
 44 Mo   -0.00000    0.20004    2.51935
 45 O     0.90497    0.02395   -0.03100
 46 O    -0.90497    0.02395   -0.03100
 47 O     0.00000   -0.15449    0.29900
 48 O    -0.00000    0.00210    0.79631
 49 Mo   -0.00000    0.00756   -3.08180
 50 Mo    0.00000   -0.00024    2.33195
 51 O     2.47419    0.00044   -0.42445
 52 O    -2.47419    0.00044   -0.42445
 53 O     0.00000   -0.00359    2.29936
 54 O    -0.00000    0.01490   -3.00425
 55 Mo    0.00000   -0.02024    0.13106
 56 Mo   -0.00000    0.00620   -0.31703
 57 O     2.58908    0.01302   -0.24483
 58 O    -2.58908    0.01302   -0.24483
 59 O     0.00000   -0.08521    2.37194
 60 O     0.00000   -0.00826   -0.14427
 61 Mo    0.00000   -0.29068    0.59952
 62 Mo   -0.00000    0.06647    0.05306
 63 O     0.01222    0.03685   -0.05016
 64 O    -0.01222    0.03685   -0.05016
 65 O     0.00000   -0.06894   -0.05418
 66 O     0.00000   -0.00063   -0.14292
 67 Mo   -0.00000    0.12899   -0.37462
 68 Mo   -0.00000    0.17618   -0.01442
 69 O     0.59693    0.65057   -0.22992
 70 O    -0.59693    0.65057   -0.22992
 71 O    -0.00000    0.12409    0.26013
 72 O    -0.00000    0.08026    0.18389
 73 N    -0.00000    0.11455   -0.16759
 74 O     0.00000   -0.05572   -0.08330
 75 N     0.00000   -0.03422    0.12049

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    0.858642   25.530385    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.197178   24.392396    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.365116   25.554227    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.173249   24.390510    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:09:28  -3.85   +inf  -641.294395    3      1      
iter:   2  14:12:23  -3.93  -3.18  -641.333583    3      1      
iter:   3  14:15:17  -3.80  -2.54  -641.401874    3      1      
iter:   4  14:18:12  -3.88  -2.61  -641.274765    3      1      
iter:   5  14:21:06  -4.48  -3.00  -641.271178    3      1      
iter:   6  14:24:01  -5.34  -3.81  -641.272830    2      1      
iter:   7  14:26:55  -5.55  -3.90  -641.269008    2      1      
iter:   8  14:29:50  -5.84  -3.91  -641.269433    2      1      
iter:   9  14:32:44  -5.54  -4.07  -641.270438    2      1      
iter:  10  14:35:39  -5.32  -4.31  -641.270261    2      1      
iter:  11  14:38:34  -5.87  -4.60  -641.270523    2      1      
iter:  12  14:41:29  -6.46  -4.49  -641.269812    1      1      
iter:  13  14:44:23  -6.79  -4.57  -641.270024    2      1      
iter:  14  14:47:17  -7.31  -4.85  -641.270138    2      1      
iter:  15  14:50:12  -7.52  -4.96  -641.270142    2      1      

Converged after 15 iterations.

Dipole moment: (-59.230125, -42.941569, -0.559901) |e|*Ang

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

Kinetic:       +239.599022
Potential:     -445.696199
External:        +0.000000
XC:            -447.850445
Entropy (-ST):   -1.394540
Local:          +13.374750
--------------------------
Free energy:   -641.967412
Extrapolated:  -641.270142

Fermi level: -5.39255

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.26942    0.05021
  0   322     -5.24310    0.04072
  0   323     -5.18077    0.02386
  0   324     -5.13445    0.01564

  1   321     -5.51944    0.34691
  1   322     -5.49493    0.32698
  1   323     -5.49236    0.32474
  1   324     -5.41737    0.24965



Forces in eV/Ang:
  0 O    -0.00000    0.00496    0.79340
  1 Mo    0.00000   -0.00386   -3.07630
  2 Mo    0.00000   -0.00057    2.35749
  3 O     2.48202    0.00329   -0.42142
  4 O    -2.48202    0.00329   -0.42142
  5 O     0.00000   -0.01326    2.29208
  6 O    -0.00000    0.00218   -3.04525
  7 Mo    0.00000   -0.20215   -0.13192
  8 Mo   -0.00000    0.03885   -0.26876
  9 O     2.59866    0.00227   -0.20980
 10 O    -2.59866    0.00227   -0.20980
 11 O     0.00000   -0.02515    2.08082
 12 O    -0.00000    0.02309   -0.09418
 13 Mo   -0.00000    0.36660    0.53799
 14 Mo    0.00000   -0.02856    0.03549
 15 O     0.00778   -0.02905   -0.03867
 16 O    -0.00778   -0.02905   -0.03867
 17 O     0.00000   -0.27328   -1.43969
 18 O     0.00000   -0.04643    0.01300
 19 Mo    0.00000   -0.26081   -0.20830
 20 Mo    0.00000   -0.65327    1.58563
 21 O     0.64999   -0.58793   -0.22258
 22 O    -0.64999   -0.58793   -0.22258
 23 O     0.00000   -0.05470    0.28908
 24 O     0.00000   -0.00504    0.79548
 25 Mo    0.00000   -0.00414   -3.09813
 26 Mo    0.00000   -0.00171    2.34691
 27 O     2.48514   -0.00208   -0.42202
 28 O    -2.48514   -0.00208   -0.42202
 29 O    -0.00000    0.01287    2.28244
 30 O     0.00000   -0.01910   -3.00542
 31 Mo   -0.00000    0.23948   -0.07526
 32 Mo    0.00000   -0.03145   -0.24402
 33 O     2.61045   -0.01929   -0.24160
 34 O    -2.61045   -0.01929   -0.24160
 35 O    -0.00000    0.06953    2.25566
 36 O    -0.00000    0.00938   -0.13602
 37 Mo    0.00000   -0.03713    0.79652
 38 Mo    0.00000   -0.06996    0.12674
 39 O     0.00381    0.01166   -0.08867
 40 O    -0.00381    0.01166   -0.08867
 41 O    -0.00000    0.31106   -2.01758
 42 O    -0.00000    0.04963   -0.11760
 43 Mo   -0.00000    0.21245   -0.39322
 44 Mo   -0.00000    0.20073    2.52023
 45 O     0.90500    0.02900   -0.03331
 46 O    -0.90500    0.02900   -0.03331
 47 O     0.00000   -0.15508    0.29725
 48 O    -0.00000    0.00210    0.79785
 49 Mo   -0.00000    0.00757   -3.08012
 50 Mo    0.00000   -0.00026    2.33571
 51 O     2.47422    0.00044   -0.42271
 52 O    -2.47422    0.00044   -0.42271
 53 O     0.00000   -0.00367    2.29922
 54 O    -0.00000    0.01498   -3.00486
 55 Mo    0.00000   -0.02027    0.13049
 56 Mo   -0.00000    0.00638   -0.31696
 57 O     2.58889    0.01300   -0.24488
 58 O    -2.58889    0.01300   -0.24488
 59 O     0.00000   -0.08517    2.37169
 60 O     0.00000   -0.00826   -0.14538
 61 Mo    0.00000   -0.29222    0.59886
 62 Mo   -0.00000    0.06398    0.05381
 63 O     0.01094    0.03677   -0.04927
 64 O    -0.01094    0.03677   -0.04927
 65 O     0.00000   -0.06929   -0.05337
 66 O     0.00000   -0.00269   -0.14423
 67 Mo   -0.00000    0.13094   -0.37822
 68 Mo   -0.00000    0.17977   -0.01516
 69 O     0.59417    0.64617   -0.22785
 70 O    -0.59417    0.64617   -0.22785
 71 O    -0.00000    0.12239    0.25648
 72 O    -0.00000    0.17691   -0.15413
 73 N    -0.00000    0.00590    0.19267
 74 O     0.00000   -0.02297    0.11685
 75 N     0.00000   -0.04677   -0.09963

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    0.866175   25.532329    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.201171   24.391953    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.363344   25.554430    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.171281   24.391758    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:13:04  -3.71   +inf  -641.267906    2      1      
iter:   2  15:15:59  -4.28  -3.48  -641.338506    3      1      
iter:   3  15:18:53  -4.55  -2.78  -641.268180    3      1      
iter:   4  15:21:47  -4.98  -3.69  -641.270423    3      1      
iter:   5  15:24:41  -5.56  -3.76  -641.271003    2      1      
iter:   6  15:27:36  -5.83  -4.39  -641.271334    2      1      
iter:   7  15:30:30  -5.71  -4.22  -641.269249    2      1      
iter:   8  15:33:25  -5.98  -4.03  -641.270459    2      1      
iter:   9  15:36:19  -6.26  -4.66  -641.270907    2      1      
iter:  10  15:39:13  -6.60  -4.66  -641.270676    2      1      
iter:  11  15:42:08  -6.91  -4.94  -641.270594    2      1      
iter:  12  15:45:02  -7.33  -4.81  -641.270838    2      1      
iter:  13  15:47:57  -7.54  -4.86  -641.270530    2      1      

Converged after 13 iterations.

Dipole moment: (-59.230108, -42.904077, -0.560211) |e|*Ang

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

Kinetic:       +239.553948
Potential:     -445.662567
External:        +0.000000
XC:            -447.842735
Entropy (-ST):   -1.395158
Local:          +13.378403
--------------------------
Free energy:   -641.968109
Extrapolated:  -641.270530

Fermi level: -5.39258

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.26971    0.05031
  0   322     -5.24311    0.04072
  0   323     -5.18090    0.02388
  0   324     -5.13466    0.01566

  1   321     -5.51946    0.34691
  1   322     -5.49518    0.32717
  1   323     -5.49222    0.32459
  1   324     -5.41764    0.24991



Forces in eV/Ang:
  0 O    -0.00000    0.00496    0.79307
  1 Mo    0.00000   -0.00381   -3.07619
  2 Mo    0.00000   -0.00056    2.35827
  3 O     2.48267    0.00329   -0.42122
  4 O    -2.48267    0.00329   -0.42122
  5 O     0.00000   -0.01327    2.29227
  6 O    -0.00000    0.00222   -3.04486
  7 Mo    0.00000   -0.20216   -0.13119
  8 Mo   -0.00000    0.03883   -0.26812
  9 O     2.59894    0.00228   -0.20940
 10 O    -2.59894    0.00228   -0.20940
 11 O     0.00000   -0.02519    2.08113
 12 O    -0.00000    0.02330   -0.09358
 13 Mo   -0.00000    0.36670    0.53901
 14 Mo    0.00000   -0.02841    0.03615
 15 O     0.00778   -0.02907   -0.03843
 16 O    -0.00778   -0.02907   -0.03843
 17 O     0.00000   -0.27484   -1.44698
 18 O     0.00000   -0.04645    0.01345
 19 Mo    0.00000   -0.25906   -0.20647
 20 Mo    0.00000   -0.64707    1.59443
 21 O     0.64616   -0.58738   -0.21919
 22 O    -0.64616   -0.58738   -0.21919
 23 O     0.00000   -0.05548    0.28682
 24 O     0.00000   -0.00505    0.79522
 25 Mo    0.00000   -0.00422   -3.09801
 26 Mo    0.00000   -0.00171    2.34766
 27 O     2.48578   -0.00209   -0.42183
 28 O    -2.48578   -0.00209   -0.42183
 29 O    -0.00000    0.01290    2.28258
 30 O     0.00000   -0.01917   -3.00499
 31 Mo   -0.00000    0.23945   -0.07453
 32 Mo    0.00000   -0.03152   -0.24347
 33 O     2.61074   -0.01925   -0.24120
 34 O    -2.61074   -0.01925   -0.24120
 35 O    -0.00000    0.06954    2.25585
 36 O    -0.00000    0.00927   -0.13559
 37 Mo    0.00000   -0.03788    0.79811
 38 Mo    0.00000   -0.06979    0.12769
 39 O     0.00385    0.01172   -0.08843
 40 O    -0.00385    0.01172   -0.08843
 41 O    -0.00000    0.31370   -2.00906
 42 O    -0.00000    0.04995   -0.11812
 43 Mo   -0.00000    0.21110   -0.39416
 44 Mo   -0.00000    0.19171    2.51927
 45 O     0.90642    0.03101   -0.03485
 46 O    -0.90642    0.03101   -0.03485
 47 O     0.00000   -0.15528    0.29824
 48 O    -0.00000    0.00209    0.79757
 49 Mo   -0.00000    0.00762   -3.07998
 50 Mo    0.00000   -0.00027    2.33646
 51 O     2.47486    0.00044   -0.42253
 52 O    -2.47486    0.00044   -0.42253
 53 O     0.00000   -0.00370    2.29937
 54 O    -0.00000    0.01503   -3.00441
 55 Mo    0.00000   -0.02024    0.13119
 56 Mo   -0.00000    0.00647   -0.31618
 57 O     2.58913    0.01296   -0.24451
 58 O    -2.58913    0.01296   -0.24451
 59 O     0.00000   -0.08515    2.37204
 60 O     0.00000   -0.00826   -0.14523
 61 Mo    0.00000   -0.29206    0.59855
 62 Mo   -0.00000    0.06372    0.05451
 63 O     0.01085    0.03676   -0.04878
 64 O    -0.01085    0.03676   -0.04878
 65 O     0.00000   -0.06945   -0.05218
 66 O     0.00000   -0.00295   -0.14393
 67 Mo   -0.00000    0.13159   -0.37924
 68 Mo   -0.00000    0.18125   -0.01487
 69 O     0.59184    0.64380   -0.22412
 70 O    -0.59184    0.64380   -0.22412
 71 O    -0.00000    0.12250    0.25583
 72 O    -0.00000    0.17409   -0.24551
 73 N     0.00000   -0.04980    0.28831
 74 O     0.00000   -0.01313    0.18563
 75 N     0.00000   -0.03706   -0.20095

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    0.875625   25.532741    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.205068   24.393475    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.361560   25.556028    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.169093   24.391354    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:27:23  -3.51   +inf  -641.311565    2      1      
iter:   2  16:30:24  -3.37  -2.94  -641.871850    3      1      
iter:   3  16:33:23  -3.71  -2.13  -641.271082    3      1      
iter:   4  16:36:23  -3.97  -3.53  -641.285867    3      1      
iter:   5  16:39:21  -4.69  -3.24  -641.275271    3      1      
iter:   6  16:42:21  -5.27  -3.67  -641.272136    2      1      
iter:   7  16:45:20  -5.62  -4.15  -641.272948    2      1      
iter:   8  16:48:18  -5.52  -4.22  -641.271839    2      1      
iter:   9  16:51:15  -5.58  -4.47  -641.272288    2      1      
iter:  10  16:54:14  -5.83  -4.60  -641.272585    2      1      
iter:  11  16:57:15  -6.39  -4.50  -641.271899    2      1      
iter:  12  17:00:17  -6.72  -4.64  -641.271768    2      1      
iter:  13  17:03:14  -7.03  -4.52  -641.272233    2      1      
iter:  14  17:06:11  -7.25  -4.91  -641.272156    2      1      
iter:  15  17:09:09  -7.33  -5.11  -641.271984    2      1      
iter:  16  17:12:06  -7.50  -4.85  -641.272296    2      1      

Converged after 16 iterations.

Dipole moment: (-59.230076, -42.870286, -0.558245) |e|*Ang

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

Kinetic:       +239.581821
Potential:     -445.687048
External:        +0.000000
XC:            -447.849060
Entropy (-ST):   -1.394807
Local:          +13.379395
--------------------------
Free energy:   -641.969699
Extrapolated:  -641.272296

Fermi level: -5.39099

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.26772    0.05016
  0   322     -5.24152    0.04071
  0   323     -5.17916    0.02385
  0   324     -5.13278    0.01562

  1   321     -5.51805    0.34704
  1   322     -5.49328    0.32690
  1   323     -5.49092    0.32485
  1   324     -5.41573    0.24957



Forces in eV/Ang:
  0 O    -0.00000    0.00496    0.79337
  1 Mo    0.00000   -0.00379   -3.07643
  2 Mo    0.00000   -0.00055    2.35788
  3 O     2.48188    0.00329   -0.42132
  4 O    -2.48188    0.00329   -0.42132
  5 O     0.00000   -0.01324    2.29191
  6 O    -0.00000    0.00228   -3.04506
  7 Mo    0.00000   -0.20221   -0.13192
  8 Mo   -0.00000    0.03886   -0.26906
  9 O     2.59856    0.00235   -0.20978
 10 O    -2.59856    0.00235   -0.20978
 11 O     0.00000   -0.02515    2.08077
 12 O    -0.00000    0.02370   -0.09390
 13 Mo   -0.00000    0.36673    0.53774
 14 Mo    0.00000   -0.02863    0.03538
 15 O     0.00777   -0.02901   -0.03850
 16 O    -0.00777   -0.02901   -0.03850
 17 O     0.00000   -0.27465   -1.44193
 18 O     0.00000   -0.04653    0.01333
 19 Mo    0.00000   -0.26056   -0.20893
 20 Mo    0.00000   -0.64040    1.59539
 21 O     0.64573   -0.58408   -0.21631
 22 O    -0.64573   -0.58408   -0.21631
 23 O     0.00000   -0.05490    0.28958
 24 O     0.00000   -0.00504    0.79554
 25 Mo    0.00000   -0.00422   -3.09825
 26 Mo    0.00000   -0.00172    2.34734
 27 O     2.48499   -0.00210   -0.42192
 28 O    -2.48499   -0.00210   -0.42192
 29 O    -0.00000    0.01287    2.28219
 30 O     0.00000   -0.01910   -3.00530
 31 Mo   -0.00000    0.23941   -0.07536
 32 Mo    0.00000   -0.03151   -0.24391
 33 O     2.61041   -0.01930   -0.24158
 34 O    -2.61041   -0.01930   -0.24158
 35 O    -0.00000    0.06959    2.25532
 36 O    -0.00000    0.00918   -0.13617
 37 Mo    0.00000   -0.03914    0.79744
 38 Mo    0.00000   -0.06971    0.12701
 39 O     0.00402    0.01178   -0.08879
 40 O    -0.00402    0.01178   -0.08879
 41 O    -0.00000    0.31689   -2.01218
 42 O    -0.00000    0.05002   -0.11808
 43 Mo   -0.00000    0.21226   -0.39571
 44 Mo   -0.00000    0.17864    2.52547
 45 O     0.90811    0.02846   -0.03673
 46 O    -0.90811    0.02846   -0.03673
 47 O     0.00000   -0.15469    0.29806
 48 O    -0.00000    0.00209    0.79789
 49 Mo   -0.00000    0.00760   -3.08024
 50 Mo    0.00000   -0.00025    2.33610
 51 O     2.47408    0.00045   -0.42262
 52 O    -2.47408    0.00045   -0.42262
 53 O     0.00000   -0.00369    2.29893
 54 O    -0.00000    0.01496   -3.00467
 55 Mo    0.00000   -0.02022    0.13051
 56 Mo   -0.00000    0.00637   -0.31653
 57 O     2.58871    0.01296   -0.24488
 58 O    -2.58871    0.01296   -0.24488
 59 O     0.00000   -0.08523    2.37150
 60 O     0.00000   -0.00807   -0.14590
 61 Mo    0.00000   -0.29172    0.59692
 62 Mo   -0.00000    0.06393    0.05293
 63 O     0.01122    0.03660   -0.04902
 64 O    -0.01122    0.03660   -0.04902
 65 O     0.00000   -0.06873   -0.05259
 66 O     0.00000   -0.00270   -0.14309
 67 Mo   -0.00000    0.12911   -0.37813
 68 Mo   -0.00000    0.17791   -0.01680
 69 O     0.59134    0.64500   -0.22623
 70 O    -0.59134    0.64500   -0.22623
 71 O    -0.00000    0.12382    0.25689
 72 O    -0.00000    0.09955   -0.08800
 73 N     0.00000   -0.02648    0.10753
 74 O     0.00000   -0.03537    0.04683
 75 N     0.00000   -0.00636   -0.08231

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    0.898369   25.536448    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.215428   24.394310    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.357086   25.558051    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.164142   24.392023    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:29:48  -2.81   +inf  -641.269810    3      1      
iter:   2  17:32:45  -3.34  -3.05  -641.731168    3      1      
iter:   3  17:35:41  -3.70  -2.31  -641.273816    3      1      
iter:   4  17:38:38  -4.31  -3.77  -641.277031    2      1      
iter:   5  17:41:33  -4.52  -3.68  -641.273179    3      1      
iter:   6  17:44:27  -4.83  -3.75  -641.271828    3      1      
iter:   7  17:47:22  -5.06  -3.76  -641.278423    2      1      
iter:   8  17:50:16  -5.13  -3.67  -641.277060    2      1      
iter:   9  17:53:11  -5.23  -3.74  -641.272461    2      1      
iter:  10  17:56:06  -5.64  -4.08  -641.273754    2      1      
iter:  11  17:59:01  -6.07  -4.60  -641.274423    2      1      
iter:  12  18:01:55  -6.29  -4.28  -641.273016    2      1      
iter:  13  18:04:50  -6.51  -4.24  -641.273619    2      1      
iter:  14  18:07:45  -6.50  -4.77  -641.273885    2      1      
iter:  15  18:10:39  -6.93  -4.72  -641.273241    2      1      
iter:  16  18:13:34  -7.20  -4.51  -641.273791    2      1      
iter:  17  18:16:29  -7.36  -4.92  -641.274202    2      1      
iter:  18  18:19:24  -7.34  -4.53  -641.273718    2      1      
iter:  19  18:22:19  -8.01  -5.29  -641.273698    2      1      

Converged after 19 iterations.

Dipole moment: (-59.230061, -42.780791, -0.559178) |e|*Ang

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

Kinetic:       +239.487347
Potential:     -445.617690
External:        +0.000000
XC:            -447.825432
Entropy (-ST):   -1.395545
Local:          +13.379850
--------------------------
Free energy:   -641.971471
Extrapolated:  -641.273698

Fermi level: -5.39168

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.26865    0.05025
  0   322     -5.24211    0.04068
  0   323     -5.17991    0.02386
  0   324     -5.13361    0.01564

  1   321     -5.51885    0.34712
  1   322     -5.49414    0.32705
  1   323     -5.49144    0.32470
  1   324     -5.41661    0.24977



Forces in eV/Ang:
  0 O    -0.00000    0.00497    0.79330
  1 Mo    0.00000   -0.00372   -3.07625
  2 Mo    0.00000   -0.00053    2.35827
  3 O     2.48227    0.00327   -0.42141
  4 O    -2.48227    0.00327   -0.42141
  5 O     0.00000   -0.01322    2.29216
  6 O    -0.00000    0.00242   -3.04483
  7 Mo    0.00000   -0.20226   -0.13171
  8 Mo   -0.00000    0.03891   -0.26928
  9 O     2.59877    0.00242   -0.20975
 10 O    -2.59877    0.00242   -0.20975
 11 O     0.00000   -0.02520    2.08112
 12 O    -0.00000    0.02430   -0.09307
 13 Mo   -0.00000    0.36666    0.53754
 14 Mo    0.00000   -0.02860    0.03518
 15 O     0.00767   -0.02913   -0.03857
 16 O    -0.00767   -0.02913   -0.03857
 17 O     0.00000   -0.27647   -1.44746
 18 O     0.00000   -0.04647    0.01394
 19 Mo    0.00000   -0.26088   -0.20769
 20 Mo    0.00000   -0.62174    1.58999
 21 O     0.64192   -0.58208   -0.21238
 22 O    -0.64192   -0.58208   -0.21238
 23 O     0.00000   -0.05485    0.28969
 24 O     0.00000   -0.00505    0.79554
 25 Mo    0.00000   -0.00432   -3.09805
 26 Mo    0.00000   -0.00173    2.34777
 27 O     2.48535   -0.00212   -0.42202
 28 O    -2.48535   -0.00212   -0.42202
 29 O    -0.00000    0.01289    2.28233
 30 O     0.00000   -0.01914   -3.00510
 31 Mo   -0.00000    0.23929   -0.07537
 32 Mo    0.00000   -0.03164   -0.24385
 33 O     2.61065   -0.01929   -0.24155
 34 O    -2.61065   -0.01929   -0.24155
 35 O    -0.00000    0.06960    2.25528
 36 O    -0.00000    0.00897   -0.13584
 37 Mo    0.00000   -0.04091    0.79891
 38 Mo    0.00000   -0.06980    0.12796
 39 O     0.00414    0.01194   -0.08910
 40 O    -0.00414    0.01194   -0.08910
 41 O    -0.00000    0.32352   -2.00800
 42 O    -0.00000    0.05023   -0.11921
 43 Mo   -0.00000    0.21307   -0.39822
 44 Mo   -0.00000    0.15217    2.53547
 45 O     0.91230    0.03066   -0.04043
 46 O    -0.91230    0.03066   -0.04043
 47 O     0.00000   -0.15391    0.29685
 48 O    -0.00000    0.00208    0.79789
 49 Mo   -0.00000    0.00765   -3.08005
 50 Mo    0.00000   -0.00025    2.33645
 51 O     2.47447    0.00047   -0.42272
 52 O    -2.47447    0.00047   -0.42272
 53 O     0.00000   -0.00373    2.29907
 54 O    -0.00000    0.01494   -3.00439
 55 Mo    0.00000   -0.02013    0.13060
 56 Mo   -0.00000    0.00640   -0.31602
 57 O     2.58880    0.01293   -0.24488
 58 O    -2.58880    0.01293   -0.24488
 59 O     0.00000   -0.08522    2.37186
 60 O     0.00000   -0.00778   -0.14610
 61 Mo    0.00000   -0.29150    0.59558
 62 Mo   -0.00000    0.06408    0.05216
 63 O     0.01140    0.03662   -0.04904
 64 O    -0.01140    0.03662   -0.04904
 65 O     0.00000   -0.06797   -0.05114
 66 O     0.00000   -0.00261   -0.14214
 67 Mo   -0.00000    0.12708   -0.37701
 68 Mo   -0.00000    0.17716   -0.01719
 69 O     0.58589    0.64210   -0.22361
 70 O    -0.58589    0.64210   -0.22361
 71 O    -0.00000    0.12459    0.25655
 72 O    -0.00000    0.13247   -0.01439
 73 N     0.00000   -0.07391    0.06507
 74 O     0.00000   -0.05772   -0.06807
 75 N    -0.00000    0.07220   -0.00731

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    0.921336   25.540298    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.225506   24.395228    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.352434   25.559851    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.159441   24.392816    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:41:28  -2.81   +inf  -641.283754    2      1      
iter:   2  18:44:22  -3.61  -3.36  -641.312709    3      1      
iter:   3  18:47:17  -4.04  -2.61  -641.276915    3      1      
iter:   4  18:50:12  -4.38  -3.85  -641.277740    2      1      
iter:   5  18:53:07  -4.75  -3.79  -641.277399    3      1      
iter:   6  18:56:01  -4.90  -3.74  -641.272257    2      1      
iter:   7  18:58:55  -4.83  -3.59  -641.278720    2      1      
iter:   8  19:01:49  -5.07  -3.71  -641.274661    2      1      
iter:   9  19:04:43  -5.63  -4.31  -641.275619    2      1      
iter:  10  19:07:38  -5.98  -4.48  -641.275409    2      1      
iter:  11  19:10:32  -6.36  -4.70  -641.274843    2      1      
iter:  12  19:13:27  -6.66  -4.44  -641.275524    2      1      
iter:  13  19:16:21  -6.91  -4.47  -641.275079    2      1      
iter:  14  19:19:15  -7.12  -4.82  -641.275053    2      1      
iter:  15  19:22:09  -7.17  -4.85  -641.275446    2      1      
iter:  16  19:25:04  -7.85  -4.91  -641.275226    2      1      

Converged after 16 iterations.

Dipole moment: (-59.230055, -42.698531, -0.558970) |e|*Ang

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

Kinetic:       +239.406998
Potential:     -445.556912
External:        +0.000000
XC:            -447.806909
Entropy (-ST):   -1.396057
Local:          +13.379626
--------------------------
Free energy:   -641.973255
Extrapolated:  -641.275226

Fermi level: -5.39148

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.26850    0.05027
  0   322     -5.24181    0.04065
  0   323     -5.17972    0.02387
  0   324     -5.13340    0.01564

  1   321     -5.51879    0.34723
  1   322     -5.49395    0.32706
  1   323     -5.49119    0.32467
  1   324     -5.41646    0.24983



Forces in eV/Ang:
  0 O    -0.00000    0.00498    0.79290
  1 Mo    0.00000   -0.00366   -3.07588
  2 Mo    0.00000   -0.00051    2.35825
  3 O     2.48255    0.00327   -0.42117
  4 O    -2.48255    0.00327   -0.42117
  5 O     0.00000   -0.01318    2.29241
  6 O    -0.00000    0.00255   -3.04467
  7 Mo    0.00000   -0.20230   -0.13096
  8 Mo   -0.00000    0.03890   -0.26897
  9 O     2.59884    0.00250   -0.20933
 10 O    -2.59884    0.00250   -0.20933
 11 O     0.00000   -0.02524    2.08136
 12 O    -0.00000    0.02481   -0.09236
 13 Mo   -0.00000    0.36626    0.53737
 14 Mo    0.00000   -0.02856    0.03560
 15 O     0.00761   -0.02917   -0.03806
 16 O    -0.00761   -0.02917   -0.03806
 17 O     0.00000   -0.27758   -1.45064
 18 O     0.00000   -0.04643    0.01424
 19 Mo    0.00000   -0.26123   -0.20582
 20 Mo    0.00000   -0.61065    1.58964
 21 O     0.63763   -0.57962   -0.20729
 22 O    -0.63763   -0.57962   -0.20729
 23 O     0.00000   -0.05537    0.29015
 24 O     0.00000   -0.00505    0.79521
 25 Mo    0.00000   -0.00440   -3.09767
 26 Mo    0.00000   -0.00173    2.34780
 27 O     2.48560   -0.00213   -0.42179
 28 O    -2.48560   -0.00213   -0.42179
 29 O    -0.00000    0.01290    2.28244
 30 O     0.00000   -0.01916   -3.00501
 31 Mo   -0.00000    0.23916   -0.07481
 32 Mo    0.00000   -0.03172   -0.24320
 33 O     2.61074   -0.01930   -0.24115
 34 O    -2.61074   -0.01930   -0.24115
 35 O    -0.00000    0.06961    2.25522
 36 O    -0.00000    0.00881   -0.13564
 37 Mo    0.00000   -0.04256    0.80048
 38 Mo    0.00000   -0.06981    0.12925
 39 O     0.00429    0.01206   -0.08880
 40 O    -0.00429    0.01206   -0.08880
 41 O    -0.00000    0.32945   -2.00262
 42 O    -0.00000    0.05049   -0.11985
 43 Mo   -0.00000    0.21408   -0.40110
 44 Mo   -0.00000    0.13059    2.54385
 45 O     0.91647    0.03268   -0.04541
 46 O    -0.91647    0.03268   -0.04541
 47 O     0.00000   -0.15298    0.29647
 48 O    -0.00000    0.00206    0.79755
 49 Mo   -0.00000    0.00769   -3.07969
 50 Mo    0.00000   -0.00025    2.33641
 51 O     2.47474    0.00048   -0.42248
 52 O    -2.47474    0.00048   -0.42248
 53 O     0.00000   -0.00377    2.29920
 54 O    -0.00000    0.01491   -3.00422
 55 Mo    0.00000   -0.02004    0.13127
 56 Mo   -0.00000    0.00643   -0.31506
 57 O     2.58875    0.01290   -0.24449
 58 O    -2.58875    0.01290   -0.24449
 59 O     0.00000   -0.08522    2.37214
 60 O     0.00000   -0.00746   -0.14622
 61 Mo    0.00000   -0.29111    0.59425
 62 Mo   -0.00000    0.06414    0.05182
 63 O     0.01166    0.03660   -0.04834
 64 O    -0.01166    0.03660   -0.04834
 65 O     0.00000   -0.06727   -0.05018
 66 O     0.00000   -0.00257   -0.14107
 67 Mo   -0.00000    0.12473   -0.37555
 68 Mo   -0.00000    0.17671   -0.01407
 69 O     0.58059    0.63947   -0.22020
 70 O    -0.58059    0.63947   -0.22020
 71 O    -0.00000    0.12554    0.25693
 72 O    -0.00000    0.08667    0.01214
 73 N     0.00000   -0.15073    0.03373
 74 O     0.00000   -0.08667   -0.14854
 75 N    -0.00000    0.15236    0.04371

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    0.944563   25.543998    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.235411   24.396223    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.347897   25.561601    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.155141   24.393564    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:51:39  -2.81   +inf  -641.289827    2      1      
iter:   2  19:54:33  -3.51  -3.21  -641.399314    3      1      
iter:   3  19:57:28  -3.93  -2.42  -641.274543    3      1      
iter:   4  20:00:22  -4.24  -3.71  -641.281419    2      1      
iter:   5  20:03:16  -4.68  -3.50  -641.276240    3      1      
iter:   6  20:06:10  -4.98  -3.84  -641.273789    3      1      
iter:   7  20:09:04  -5.04  -3.73  -641.279372    3      1      
iter:   8  20:11:58  -4.99  -3.67  -641.275390    2      1      
iter:   9  20:14:52  -5.49  -4.49  -641.275635    2      1      
iter:  10  20:17:45  -5.80  -4.59  -641.275524    2      1      
iter:  11  20:20:40  -6.14  -4.71  -641.275698    2      1      
iter:  12  20:23:33  -6.55  -4.61  -641.275515    2      1      
iter:  13  20:26:27  -6.83  -4.58  -641.274812    2      1      
iter:  14  20:29:22  -7.00  -4.33  -641.275756    2      1      
iter:  15  20:32:16  -7.30  -4.80  -641.275459    2      1      
iter:  16  20:35:10  -7.16  -4.92  -641.275673    2      1      
iter:  17  20:38:03  -7.57  -5.03  -641.275518    2      1      

Converged after 17 iterations.

Dipole moment: (-59.230032, -42.623690, -0.558384) |e|*Ang

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

Kinetic:       +239.346233
Potential:     -445.512036
External:        +0.000000
XC:            -447.793027
Entropy (-ST):   -1.396516
Local:          +13.381570
--------------------------
Free energy:   -641.973776
Extrapolated:  -641.275518

Fermi level: -5.39082

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.26790    0.05030
  0   322     -5.24101    0.04060
  0   323     -5.17906    0.02387
  0   324     -5.13266    0.01563

  1   321     -5.51825    0.34732
  1   322     -5.49329    0.32706
  1   323     -5.49043    0.32458
  1   324     -5.41587    0.24991



Forces in eV/Ang:
  0 O    -0.00000    0.00499    0.79281
  1 Mo    0.00000   -0.00361   -3.07565
  2 Mo    0.00000   -0.00050    2.35862
  3 O     2.48271    0.00326   -0.42101
  4 O    -2.48271    0.00326   -0.42101
  5 O     0.00000   -0.01313    2.29258
  6 O    -0.00000    0.00266   -3.04441
  7 Mo    0.00000   -0.20235   -0.13076
  8 Mo   -0.00000    0.03890   -0.26912
  9 O     2.59879    0.00258   -0.20933
 10 O    -2.59879    0.00258   -0.20933
 11 O     0.00000   -0.02527    2.08143
 12 O    -0.00000    0.02531   -0.09186
 13 Mo   -0.00000    0.36611    0.53636
 14 Mo    0.00000   -0.02850    0.03511
 15 O     0.00750   -0.02919   -0.03835
 16 O    -0.00750   -0.02919   -0.03835
 17 O     0.00000   -0.27773   -1.45376
 18 O     0.00000   -0.04607    0.01433
 19 Mo    0.00000   -0.26155   -0.20385
 20 Mo    0.00000   -0.60535    1.58697
 21 O     0.63295   -0.57737   -0.20098
 22 O    -0.63295   -0.57737   -0.20098
 23 O     0.00000   -0.05653    0.29084
 24 O     0.00000   -0.00506    0.79520
 25 Mo    0.00000   -0.00449   -3.09743
 26 Mo    0.00000   -0.00173    2.34822
 27 O     2.48574   -0.00214   -0.42163
 28 O    -2.48574   -0.00214   -0.42163
 29 O    -0.00000    0.01289    2.28248
 30 O     0.00000   -0.01918   -3.00481
 31 Mo   -0.00000    0.23904   -0.07479
 32 Mo    0.00000   -0.03178   -0.24303
 33 O     2.61070   -0.01931   -0.24118
 34 O    -2.61070   -0.01931   -0.24118
 35 O    -0.00000    0.06963    2.25497
 36 O    -0.00000    0.00876   -0.13560
 37 Mo    0.00000   -0.04414    0.80071
 38 Mo    0.00000   -0.06987    0.12953
 39 O     0.00437    0.01218   -0.08921
 40 O    -0.00437    0.01218   -0.08921
 41 O    -0.00000    0.33456   -1.99762
 42 O    -0.00000    0.05048   -0.12067
 43 Mo   -0.00000    0.21459   -0.40452
 44 Mo   -0.00000    0.11309    2.55310
 45 O     0.92146    0.03420   -0.05157
 46 O    -0.92146    0.03420   -0.05157
 47 O     0.00000   -0.15175    0.29615
 48 O    -0.00000    0.00204    0.79751
 49 Mo   -0.00000    0.00775   -3.07946
 50 Mo    0.00000   -0.00026    2.33676
 51 O     2.47490    0.00049   -0.42232
 52 O    -2.47490    0.00049   -0.42232
 53 O     0.00000   -0.00381    2.29927
 54 O    -0.00000    0.01489   -3.00396
 55 Mo    0.00000   -0.01996    0.13143
 56 Mo   -0.00000    0.00644   -0.31469
 57 O     2.58858    0.01289   -0.24452
 58 O    -2.58858    0.01289   -0.24452
 59 O     0.00000   -0.08523    2.37224
 60 O     0.00000   -0.00725   -0.14638
 61 Mo    0.00000   -0.29081    0.59203
 62 Mo   -0.00000    0.06421    0.05051
 63 O     0.01183    0.03654   -0.04855
 64 O    -0.01183    0.03654   -0.04855
 65 O     0.00000   -0.06658   -0.05073
 66 O     0.00000   -0.00256   -0.14030
 67 Mo   -0.00000    0.12287   -0.37413
 68 Mo   -0.00000    0.17678   -0.01154
 69 O     0.57587    0.63720   -0.21601
 70 O    -0.57587    0.63720   -0.21601
 71 O    -0.00000    0.12663    0.25780
 72 O    -0.00000    0.11723   -0.01898
 73 N     0.00000   -0.09411    0.07178
 74 O     0.00000   -0.13555   -0.21685
 75 N    -0.00000    0.20187    0.09265

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    0.962812   25.537382    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.251939   24.406026    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.338159   25.563161    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.151957   24.394000    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:02:18  -2.62   +inf  -641.596358    4      1      
iter:   2  21:05:12  -2.14  -2.33  -648.071598    34     1      
iter:   3  21:08:06  -2.29  -1.71  -642.873794    3      1      
iter:   4  21:11:00  -2.81  -1.94  -641.511163    3      1      
iter:   5  21:13:54  -3.30  -2.43  -641.387478    3      1      
iter:   6  21:16:48  -3.78  -2.72  -641.303014    3      1      
iter:   7  21:19:42  -3.52  -3.00  -641.263048    2      1      
iter:   8  21:22:36  -3.85  -3.19  -641.281852    3      1      
iter:   9  21:25:29  -4.09  -3.18  -641.270784    3      1      
iter:  10  21:28:23  -4.53  -3.43  -641.267461    3      1      
iter:  11  21:31:17  -4.47  -3.60  -641.272451    2      1      
iter:  12  21:34:11  -4.46  -3.39  -641.263105    3      1      
iter:  13  21:37:06  -4.91  -4.01  -641.263734    2      1      
iter:  14  21:40:00  -5.22  -4.18  -641.264197    2      1      
iter:  15  21:42:54  -5.59  -4.27  -641.263275    2      1      
iter:  16  21:45:47  -6.05  -4.25  -641.263665    2      1      
iter:  17  21:48:41  -6.25  -4.43  -641.264458    2      1      
iter:  18  21:51:35  -6.43  -4.33  -641.263117    1      1      
iter:  19  21:54:29  -6.70  -4.28  -641.263933    2      1      
iter:  20  21:57:24  -6.80  -4.75  -641.264124    2      1      
iter:  21  22:00:17  -7.13  -4.70  -641.263669    2      1      
iter:  22  22:03:12  -7.29  -4.76  -641.264009    2      1      
iter:  23  22:06:06  -7.52  -4.95  -641.263860    2      1      

Converged after 23 iterations.

Dipole moment: (-59.229753, -42.593402, -0.523261) |e|*Ang

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

Kinetic:       +240.891754
Potential:     -446.720334
External:        +0.000000
XC:            -448.120106
Entropy (-ST):   -1.397990
Local:          +13.383820
--------------------------
Free energy:   -641.962855
Extrapolated:  -641.263860

Fermi level: -5.35719

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.23396    0.05017
  0   322     -5.20752    0.04065
  0   323     -5.14558    0.02390
  0   324     -5.09933    0.01567

  1   321     -5.48543    0.34794
  1   322     -5.45974    0.32712
  1   323     -5.45758    0.32526
  1   324     -5.38208    0.24973



Forces in eV/Ang:
  0 O    -0.00000    0.00492    0.79280
  1 Mo    0.00000   -0.00381   -3.07499
  2 Mo    0.00000   -0.00049    2.35792
  3 O     2.48236    0.00324   -0.42167
  4 O    -2.48236    0.00324   -0.42167
  5 O     0.00000   -0.01315    2.29176
  6 O    -0.00000    0.00291   -3.04493
  7 Mo    0.00000   -0.20252   -0.13161
  8 Mo   -0.00000    0.03936   -0.27187
  9 O     2.59870    0.00276   -0.20968
 10 O    -2.59870    0.00276   -0.20968
 11 O     0.00000   -0.02520    2.08196
 12 O    -0.00000    0.02653   -0.09009
 13 Mo   -0.00000    0.36445    0.53087
 14 Mo    0.00000   -0.02860    0.03520
 15 O     0.00770   -0.02927   -0.03746
 16 O    -0.00770   -0.02927   -0.03746
 17 O     0.00000   -0.29299   -1.40759
 18 O     0.00000   -0.04608    0.01494
 19 Mo    0.00000   -0.26595   -0.22072
 20 Mo    0.00000   -0.52499    1.57791
 21 O     0.62133   -0.56106   -0.17227
 22 O    -0.62133   -0.56106   -0.17227
 23 O     0.00000   -0.05644    0.31249
 24 O     0.00000   -0.00509    0.79491
 25 Mo    0.00000   -0.00405   -3.09678
 26 Mo    0.00000   -0.00174    2.34782
 27 O     2.48541   -0.00217   -0.42228
 28 O    -2.48541   -0.00217   -0.42228
 29 O    -0.00000    0.01279    2.28216
 30 O     0.00000   -0.01890   -3.00582
 31 Mo   -0.00000    0.23873   -0.07589
 32 Mo    0.00000   -0.03185   -0.24587
 33 O     2.61119   -0.01945   -0.24148
 34 O    -2.61119   -0.01945   -0.24148
 35 O    -0.00000    0.06972    2.25474
 36 O     0.00000    0.00789   -0.13322
 37 Mo    0.00000   -0.04628    0.80120
 38 Mo    0.00000   -0.07044    0.12995
 39 O     0.00471    0.01248   -0.08911
 40 O    -0.00471    0.01248   -0.08911
 41 O    -0.00000    0.33589   -1.99535
 42 O    -0.00000    0.04952   -0.11961
 43 Mo   -0.00000    0.21746   -0.42294
 44 Mo   -0.00000    0.11187    2.57460
 45 O     0.92607    0.02835   -0.05405
 46 O    -0.92607    0.02835   -0.05405
 47 O     0.00000   -0.15370    0.30348
 48 O    -0.00000    0.00204    0.79739
 49 Mo   -0.00000    0.00748   -3.07884
 50 Mo    0.00000   -0.00019    2.33621
 51 O     2.47456    0.00049   -0.42298
 52 O    -2.47456    0.00049   -0.42298
 53 O     0.00000   -0.00361    2.29839
 54 O    -0.00000    0.01471   -3.00466
 55 Mo    0.00000   -0.01992    0.13048
 56 Mo   -0.00000    0.00587   -0.31598
 57 O     2.58875    0.01286   -0.24483
 58 O    -2.58875    0.01286   -0.24483
 59 O     0.00000   -0.08525    2.37202
 60 O     0.00000   -0.00922   -0.14558
 61 Mo    0.00000   -0.28793    0.59169
 62 Mo   -0.00000    0.06527    0.04891
 63 O     0.01278    0.03601   -0.04873
 64 O    -0.01278    0.03601   -0.04873
 65 O     0.00000   -0.06110   -0.05154
 66 O     0.00000   -0.00058   -0.13726
 67 Mo   -0.00000    0.11772   -0.38891
 68 Mo   -0.00000    0.16868   -0.01419
 69 O     0.57642    0.63757   -0.21364
 70 O    -0.57642    0.63757   -0.21364
 71 O    -0.00000    0.13381    0.27005
 72 O     0.00000   -0.16198    1.25624
 73 N    -0.00000    0.06920   -1.34472
 74 O     0.00000   -0.15512   -0.17680
 75 N    -0.00000    0.21005    0.03660

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    0.985553   25.541123    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.263118   24.406668    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.332851   25.564995    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.147960   24.394404    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:40:30  -2.78   +inf  -641.281710    3      1      
iter:   2  22:43:24  -3.49  -3.17  -641.355091    3      1      
iter:   3  22:46:18  -3.81  -2.48  -641.306140    3      1      
iter:   4  22:49:12  -4.28  -2.92  -641.268503    3      1      
iter:   5  22:52:06  -4.73  -3.71  -641.266110    2      1      
iter:   6  22:55:01  -4.90  -4.01  -641.262937    2      1      
iter:   7  22:57:55  -4.77  -3.78  -641.266324    3      1      
iter:   8  23:00:49  -5.14  -3.95  -641.264505    2      1      
iter:   9  23:03:43  -5.56  -4.47  -641.265833    2      1      
iter:  10  23:06:37  -5.98  -4.18  -641.264841    2      1      
iter:  11  23:09:31  -6.27  -4.42  -641.264772    2      1      
iter:  12  23:12:27  -6.55  -4.67  -641.264768    2      1      
iter:  13  23:15:21  -6.72  -4.74  -641.264644    2      1      
iter:  14  23:18:15  -6.95  -4.72  -641.265062    2      1      
iter:  15  23:21:08  -7.27  -4.73  -641.264634    2      1      
iter:  16  23:24:02  -7.40  -4.70  -641.265235    2      1      
iter:  17  23:26:56  -7.46  -4.55  -641.264908    2      1      

Converged after 17 iterations.

Dipole moment: (-59.229786, -42.528990, -0.524826) |e|*Ang

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

Kinetic:       +240.710479
Potential:     -446.573717
External:        +0.000000
XC:            -448.081436
Entropy (-ST):   -1.398233
Local:          +13.378883
--------------------------
Free energy:   -641.964024
Extrapolated:  -641.264908

Fermi level: -5.35867

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.23554    0.05021
  0   322     -5.20886    0.04060
  0   323     -5.14702    0.02389
  0   324     -5.10043    0.01562

  1   321     -5.48694    0.34796
  1   322     -5.46104    0.32697
  1   323     -5.45891    0.32512
  1   324     -5.38361    0.24979



Forces in eV/Ang:
  0 O    -0.00000    0.00492    0.79196
  1 Mo    0.00000   -0.00378   -3.07419
  2 Mo    0.00000   -0.00046    2.35854
  3 O     2.48255    0.00324   -0.42121
  4 O    -2.48255    0.00324   -0.42121
  5 O     0.00000   -0.01310    2.29266
  6 O    -0.00000    0.00304   -3.04370
  7 Mo    0.00000   -0.20258   -0.13100
  8 Mo   -0.00000    0.03937   -0.27163
  9 O     2.59838    0.00285   -0.20945
 10 O    -2.59838    0.00285   -0.20945
 11 O     0.00000   -0.02526    2.08175
 12 O    -0.00000    0.02702   -0.08978
 13 Mo   -0.00000    0.36477    0.52932
 14 Mo    0.00000   -0.02869    0.03483
 15 O     0.00755   -0.02924   -0.03747
 16 O    -0.00755   -0.02924   -0.03747
 17 O     0.00000   -0.29564   -1.41425
 18 O     0.00000   -0.04581    0.01513
 19 Mo    0.00000   -0.26509   -0.21969
 20 Mo    0.00000   -0.50665    1.58215
 21 O     0.61669   -0.55850   -0.16765
 22 O    -0.61669   -0.55850   -0.16765
 23 O     0.00000   -0.05594    0.31124
 24 O     0.00000   -0.00511    0.79411
 25 Mo    0.00000   -0.00408   -3.09596
 26 Mo    0.00000   -0.00176    2.34845
 27 O     2.48556   -0.00219   -0.42184
 28 O    -2.48556   -0.00219   -0.42184
 29 O    -0.00000    0.01277    2.28298
 30 O     0.00000   -0.01897   -3.00459
 31 Mo   -0.00000    0.23865   -0.07549
 32 Mo    0.00000   -0.03190   -0.24554
 33 O     2.61086   -0.01948   -0.24123
 34 O    -2.61086   -0.01948   -0.24123
 35 O    -0.00000    0.06982    2.25425
 36 O     0.00000    0.00771   -0.13313
 37 Mo    0.00000   -0.04804    0.80171
 38 Mo    0.00000   -0.07003    0.13086
 39 O     0.00489    0.01246   -0.08950
 40 O    -0.00489    0.01246   -0.08950
 41 O    -0.00000    0.34066   -1.99340
 42 O    -0.00000    0.05070   -0.12066
 43 Mo   -0.00000    0.21665   -0.42557
 44 Mo   -0.00000    0.09821    2.58280
 45 O     0.93102    0.02968   -0.05899
 46 O    -0.93102    0.02968   -0.05899
 47 O     0.00000   -0.15275    0.30176
 48 O    -0.00000    0.00203    0.79659
 49 Mo   -0.00000    0.00750   -3.07803
 50 Mo    0.00000   -0.00018    2.33677
 51 O     2.47476    0.00050   -0.42252
 52 O    -2.47476    0.00050   -0.42252
 53 O     0.00000   -0.00361    2.29921
 54 O    -0.00000    0.01476   -3.00338
 55 Mo    0.00000   -0.01990    0.13111
 56 Mo   -0.00000    0.00587   -0.31535
 57 O     2.58839    0.01283   -0.24461
 58 O    -2.58839    0.01283   -0.24461
 59 O     0.00000   -0.08529    2.37196
 60 O     0.00000   -0.00927   -0.14590
 61 Mo    0.00000   -0.28780    0.58996
 62 Mo   -0.00000    0.06506    0.04792
 63 O     0.01285    0.03602   -0.04860
 64 O    -0.01285    0.03602   -0.04860
 65 O     0.00000   -0.06044   -0.05115
 66 O     0.00000   -0.00133   -0.13608
 67 Mo   -0.00000    0.11651   -0.38830
 68 Mo   -0.00000    0.16656   -0.01296
 69 O     0.57329    0.63584   -0.21274
 70 O    -0.57329    0.63584   -0.21274
 71 O    -0.00000    0.13366    0.26877
 72 O     0.00000   -0.10469    1.30837
 73 N    -0.00000    0.11610   -1.30674
 74 O     0.00000   -0.18461   -0.25220
 75 N    -0.00000    0.24814    0.11068

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.008364   25.544905    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.275077   24.407445    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.327015   25.566879    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.143963   24.394810    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:50:30  -2.77   +inf  -641.267166    2      1      
iter:   2  23:53:23  -3.66  -3.63  -641.259306    2      1      
iter:   3  23:56:18  -4.14  -3.10  -641.278978    3      1      
iter:   4  23:59:11  -4.50  -3.22  -641.263275    3      1      
iter:   5  00:02:05  -4.84  -3.74  -641.262780    3      1      
iter:   6  00:04:59  -4.93  -3.72  -641.267410    2      1      
iter:   7  00:07:53  -4.87  -3.70  -641.260930    2      1      
iter:   8  00:10:48  -5.02  -3.62  -641.264894    2      1      
iter:   9  00:13:43  -5.61  -4.24  -641.264673    2      1      
iter:  10  00:16:37  -5.96  -4.34  -641.263683    2      1      
iter:  11  00:19:31  -6.30  -4.49  -641.264095    2      1      
iter:  12  00:22:25  -6.57  -4.47  -641.264256    2      1      
iter:  13  00:25:19  -6.87  -4.68  -641.263863    2      1      
iter:  14  00:28:13  -7.09  -4.74  -641.264189    2      1      
iter:  15  00:31:07  -7.13  -4.97  -641.264142    2      1      
iter:  16  00:34:01  -7.47  -5.08  -641.264057    2      1      

Converged after 16 iterations.

Dipole moment: (-59.229783, -42.468671, -0.526878) |e|*Ang

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

Kinetic:       +240.527727
Potential:     -446.431310
External:        +0.000000
XC:            -448.041076
Entropy (-ST):   -1.398812
Local:          +13.380008
--------------------------
Free energy:   -641.963463
Extrapolated:  -641.264057

Fermi level: -5.36067

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.23759    0.05023
  0   322     -5.21079    0.04058
  0   323     -5.14903    0.02389
  0   324     -5.10262    0.01565

  1   321     -5.48911    0.34809
  1   322     -5.46315    0.32707
  1   323     -5.46082    0.32505
  1   324     -5.38568    0.24987



Forces in eV/Ang:
  0 O    -0.00000    0.00492    0.79182
  1 Mo    0.00000   -0.00379   -3.07472
  2 Mo    0.00000   -0.00044    2.35812
  3 O     2.48260    0.00323   -0.42132
  4 O    -2.48260    0.00323   -0.42132
  5 O     0.00000   -0.01308    2.29251
  6 O    -0.00000    0.00320   -3.04414
  7 Mo    0.00000   -0.20268   -0.13092
  8 Mo   -0.00000    0.03942   -0.27165
  9 O     2.59855    0.00291   -0.20943
 10 O    -2.59855    0.00291   -0.20943
 11 O     0.00000   -0.02528    2.08183
 12 O    -0.00000    0.02745   -0.08963
 13 Mo   -0.00000    0.36441    0.52858
 14 Mo    0.00000   -0.02865    0.03504
 15 O     0.00757   -0.02926   -0.03714
 16 O    -0.00757   -0.02926   -0.03714
 17 O     0.00000   -0.29959   -1.41690
 18 O     0.00000   -0.04573    0.01562
 19 Mo    0.00000   -0.26503   -0.21678
 20 Mo    0.00000   -0.47917    1.58205
 21 O     0.61095   -0.55566   -0.16230
 22 O    -0.61095   -0.55566   -0.16230
 23 O     0.00000   -0.05642    0.31058
 24 O     0.00000   -0.00512    0.79397
 25 Mo    0.00000   -0.00408   -3.09648
 26 Mo    0.00000   -0.00176    2.34810
 27 O     2.48558   -0.00220   -0.42195
 28 O    -2.48558   -0.00220   -0.42195
 29 O    -0.00000    0.01276    2.28280
 30 O     0.00000   -0.01897   -3.00509
 31 Mo   -0.00000    0.23853   -0.07562
 32 Mo    0.00000   -0.03199   -0.24549
 33 O     2.61109   -0.01945   -0.24124
 34 O    -2.61109   -0.01945   -0.24124
 35 O    -0.00000    0.06984    2.25403
 36 O     0.00000    0.00742   -0.13311
 37 Mo    0.00000   -0.04944    0.80329
 38 Mo    0.00000   -0.07006    0.13211
 39 O     0.00512    0.01253   -0.08942
 40 O    -0.00512    0.01253   -0.08942
 41 O    -0.00000    0.34453   -1.99014
 42 O    -0.00000    0.05099   -0.12189
 43 Mo   -0.00000    0.21746   -0.42756
 44 Mo   -0.00000    0.08504    2.58677
 45 O     0.93547    0.03182   -0.06429
 46 O    -0.93547    0.03182   -0.06429
 47 O     0.00000   -0.15167    0.30094
 48 O    -0.00000    0.00202    0.79648
 49 Mo   -0.00000    0.00752   -3.07855
 50 Mo    0.00000   -0.00019    2.33634
 51 O     2.47481    0.00051   -0.42263
 52 O    -2.47481    0.00051   -0.42263
 53 O     0.00000   -0.00361    2.29899
 54 O    -0.00000    0.01472   -3.00379
 55 Mo    0.00000   -0.01981    0.13110
 56 Mo   -0.00000    0.00587   -0.31489
 57 O     2.58852    0.01278   -0.24462
 58 O    -2.58852    0.01278   -0.24462
 59 O     0.00000   -0.08530    2.37211
 60 O     0.00000   -0.00944   -0.14632
 61 Mo    0.00000   -0.28733    0.58903
 62 Mo   -0.00000    0.06513    0.04722
 63 O     0.01311    0.03602   -0.04829
 64 O    -0.01311    0.03602   -0.04829
 65 O     0.00000   -0.05919   -0.04998
 66 O     0.00000   -0.00105   -0.13526
 67 Mo   -0.00000    0.11435   -0.38561
 68 Mo   -0.00000    0.16491   -0.01015
 69 O     0.56879    0.63386   -0.21061
 70 O    -0.56879    0.63386   -0.21061
 71 O    -0.00000    0.13409    0.26820
 72 O     0.00000   -0.12401    1.22436
 73 N     0.00000   -0.08282   -1.22777
 74 O     0.00000   -0.18336   -0.33666
 75 N    -0.00000    0.30564    0.18593

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.031145   25.547760    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.286373   24.408448    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.321215   25.568447    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.140364   24.395422    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:03:17  -2.78   +inf  -641.267699    3      1      
iter:   2  01:06:11  -3.62  -3.43  -641.277369    2      1      
iter:   3  01:09:05  -4.13  -2.72  -641.259652    3      1      
iter:   4  01:11:59  -4.39  -3.56  -641.266246    2      1      
iter:   5  01:14:53  -4.77  -3.54  -641.264891    3      1      
iter:   6  01:17:47  -5.01  -3.75  -641.259873    2      1      
iter:   7  01:20:41  -4.98  -3.71  -641.266620    2      1      
iter:   8  01:23:35  -5.01  -3.60  -641.260990    2      1      
iter:   9  01:26:29  -5.58  -4.17  -641.261613    2      1      
iter:  10  01:29:23  -5.89  -4.50  -641.262059    2      1      
iter:  11  01:32:17  -6.22  -4.65  -641.262321    2      1      
iter:  12  01:35:11  -6.50  -4.38  -641.261945    2      1      
iter:  13  01:38:05  -6.85  -4.80  -641.262261    2      1      
iter:  14  01:40:59  -6.96  -4.64  -641.261735    2      1      
iter:  15  01:43:53  -7.38  -4.85  -641.261949    2      1      
iter:  16  01:46:47  -7.47  -5.12  -641.262083    2      1      

Converged after 16 iterations.

Dipole moment: (-59.229762, -42.416065, -0.524843) |e|*Ang

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

Kinetic:       +240.518428
Potential:     -446.422112
External:        +0.000000
XC:            -448.038606
Entropy (-ST):   -1.398908
Local:          +13.379661
--------------------------
Free energy:   -641.961537
Extrapolated:  -641.262083

Fermi level: -5.35912

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.23571    0.05010
  0   322     -5.20922    0.04057
  0   323     -5.14737    0.02387
  0   324     -5.10104    0.01564

  1   321     -5.48781    0.34828
  1   322     -5.46143    0.32693
  1   323     -5.45943    0.32519
  1   324     -5.38385    0.24957



Forces in eV/Ang:
  0 O    -0.00000    0.00493    0.79189
  1 Mo    0.00000   -0.00381   -3.07533
  2 Mo    0.00000   -0.00042    2.35725
  3 O     2.48191    0.00322   -0.42149
  4 O    -2.48191    0.00322   -0.42149
  5 O     0.00000   -0.01301    2.29222
  6 O    -0.00000    0.00335   -3.04463
  7 Mo    0.00000   -0.20279   -0.13122
  8 Mo   -0.00000    0.03943   -0.27228
  9 O     2.59847    0.00296   -0.20959
 10 O    -2.59847    0.00296   -0.20959
 11 O     0.00000   -0.02526    2.08193
 12 O    -0.00000    0.02789   -0.08949
 13 Mo   -0.00000    0.36395    0.52684
 14 Mo    0.00000   -0.02859    0.03462
 15 O     0.00771   -0.02922   -0.03703
 16 O    -0.00771   -0.02922   -0.03703
 17 O     0.00000   -0.30267   -1.41712
 18 O     0.00000   -0.04542    0.01591
 19 Mo    0.00000   -0.26507   -0.21422
 20 Mo    0.00000   -0.46273    1.58414
 21 O     0.60535   -0.55204   -0.15523
 22 O    -0.60535   -0.55204   -0.15523
 23 O     0.00000   -0.05757    0.31238
 24 O     0.00000   -0.00514    0.79405
 25 Mo    0.00000   -0.00408   -3.09708
 26 Mo    0.00000   -0.00177    2.34730
 27 O     2.48487   -0.00221   -0.42213
 28 O    -2.48487   -0.00221   -0.42213
 29 O    -0.00000    0.01272    2.28249
 30 O     0.00000   -0.01893   -3.00571
 31 Mo   -0.00000    0.23843   -0.07611
 32 Mo    0.00000   -0.03204   -0.24603
 33 O     2.61108   -0.01944   -0.24142
 34 O    -2.61108   -0.01944   -0.24142
 35 O    -0.00000    0.06986    2.25388
 36 O     0.00000    0.00716   -0.13311
 37 Mo    0.00000   -0.05099    0.80368
 38 Mo    0.00000   -0.06997    0.13239
 39 O     0.00548    0.01262   -0.08955
 40 O    -0.00548    0.01262   -0.08955
 41 O    -0.00000    0.34783   -1.98484
 42 O    -0.00000    0.05125   -0.12242
 43 Mo   -0.00000    0.21809   -0.43107
 44 Mo   -0.00000    0.07738    2.59212
 45 O     0.94097    0.03366   -0.07068
 46 O    -0.94097    0.03366   -0.07068
 47 O     0.00000   -0.15089    0.30164
 48 O    -0.00000    0.00200    0.79656
 49 Mo   -0.00000    0.00755   -3.07914
 50 Mo    0.00000   -0.00017    2.33548
 51 O     2.47413    0.00052   -0.42280
 52 O    -2.47413    0.00052   -0.42280
 53 O     0.00000   -0.00362    2.29867
 54 O    -0.00000    0.01467   -3.00431
 55 Mo    0.00000   -0.01975    0.13078
 56 Mo   -0.00000    0.00584   -0.31512
 57 O     2.58840    0.01276   -0.24479
 58 O    -2.58840    0.01276   -0.24479
 59 O     0.00000   -0.08532    2.37226
 60 O     0.00000   -0.00957   -0.14657
 61 Mo    0.00000   -0.28669    0.58725
 62 Mo   -0.00000    0.06506    0.04568
 63 O     0.01350    0.03591   -0.04804
 64 O    -0.01350    0.03591   -0.04804
 65 O     0.00000   -0.05806   -0.05026
 66 O     0.00000   -0.00098   -0.13419
 67 Mo   -0.00000    0.11185   -0.38418
 68 Mo   -0.00000    0.16488   -0.00258
 69 O     0.56547    0.63198   -0.20814
 70 O    -0.56547    0.63198   -0.20814
 71 O    -0.00000    0.13541    0.26955
 72 O     0.00000   -0.11968    1.24914
 73 N     0.00000   -0.14446   -1.25866
 74 O     0.00000   -0.14875   -0.38133
 75 N    -0.00000    0.37339    0.21389

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.053523   25.550813    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.297715   24.408599    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.315513   25.570350    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.137118   24.395568    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:19:21  -2.79   +inf  -641.258761    3      1      
iter:   2  02:22:15  -3.33  -3.03  -641.711535    3      1      
iter:   3  02:25:09  -3.80  -2.32  -641.268906    3      1      
iter:   4  02:28:03  -4.23  -3.25  -641.267024    3      1      
iter:   5  02:30:57  -4.56  -3.49  -641.259517    3      1      
iter:   6  02:33:51  -4.81  -3.90  -641.258019    2      1      
iter:   7  02:36:45  -5.00  -3.68  -641.263622    2      1      
iter:   8  02:39:40  -4.99  -3.79  -641.259842    2      1      
iter:   9  02:42:34  -5.30  -4.28  -641.261046    2      1      
iter:  10  02:45:28  -5.67  -4.15  -641.258795    2      1      
iter:  11  02:48:22  -6.03  -3.98  -641.261060    2      1      
iter:  12  02:51:16  -6.33  -4.27  -641.259775    2      1      
iter:  13  02:54:10  -6.49  -4.40  -641.260070    2      1      
iter:  14  02:57:04  -6.60  -4.67  -641.260366    2      1      
iter:  15  02:59:59  -6.95  -4.81  -641.260001    2      1      
iter:  16  03:02:53  -7.17  -4.68  -641.260288    2      1      
iter:  17  03:05:47  -7.45  -5.11  -641.260247    2      1      

Converged after 17 iterations.

Dipole moment: (-59.229767, -42.366913, -0.528025) |e|*Ang

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

Kinetic:       +240.359561
Potential:     -446.299614
External:        +0.000000
XC:            -447.999837
Entropy (-ST):   -1.399534
Local:          +13.379410
--------------------------
Free energy:   -641.960014
Extrapolated:  -641.260247

Fermi level: -5.36185

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.23871    0.05021
  0   322     -5.21175    0.04051
  0   323     -5.15016    0.02388
  0   324     -5.10382    0.01565

  1   321     -5.49062    0.34834
  1   322     -5.46431    0.32706
  1   323     -5.46185    0.32492
  1   324     -5.38684    0.24985



Forces in eV/Ang:
  0 O    -0.00000    0.00494    0.79211
  1 Mo    0.00000   -0.00383   -3.07502
  2 Mo    0.00000   -0.00040    2.35793
  3 O     2.48244    0.00320   -0.42150
  4 O    -2.48244    0.00320   -0.42150
  5 O     0.00000   -0.01298    2.29228
  6 O    -0.00000    0.00348   -3.04428
  7 Mo    0.00000   -0.20283   -0.13105
  8 Mo   -0.00000    0.03947   -0.27242
  9 O     2.59852    0.00300   -0.20982
 10 O    -2.59852    0.00300   -0.20982
 11 O     0.00000   -0.02528    2.08174
 12 O    -0.00000    0.02821   -0.08938
 13 Mo   -0.00000    0.36423    0.52622
 14 Mo    0.00000   -0.02859    0.03441
 15 O     0.00765   -0.02930   -0.03715
 16 O    -0.00765   -0.02930   -0.03715
 17 O     0.00000   -0.30528   -1.42216
 18 O     0.00000   -0.04536    0.01662
 19 Mo    0.00000   -0.26496   -0.21228
 20 Mo    0.00000   -0.43930    1.57256
 21 O     0.60011   -0.55023   -0.15030
 22 O    -0.60011   -0.55023   -0.15030
 23 O     0.00000   -0.05804    0.31074
 24 O     0.00000   -0.00517    0.79429
 25 Mo    0.00000   -0.00410   -3.09678
 26 Mo    0.00000   -0.00177    2.34801
 27 O     2.48539   -0.00222   -0.42216
 28 O    -2.48539   -0.00222   -0.42216
 29 O    -0.00000    0.01269    2.28251
 30 O     0.00000   -0.01896   -3.00539
 31 Mo   -0.00000    0.23829   -0.07609
 32 Mo    0.00000   -0.03208   -0.24608
 33 O     2.61115   -0.01943   -0.24168
 34 O    -2.61115   -0.01943   -0.24168
 35 O    -0.00000    0.06988    2.25352
 36 O     0.00000    0.00716   -0.13299
 37 Mo    0.00000   -0.05248    0.80460
 38 Mo    0.00000   -0.06998    0.13323
 39 O     0.00560    0.01274   -0.08999
 40 O    -0.00560    0.01274   -0.08999
 41 O    -0.00000    0.35005   -1.98392
 42 O    -0.00000    0.05146   -0.12369
 43 Mo   -0.00000    0.21832   -0.43305
 44 Mo   -0.00000    0.06922    2.59700
 45 O     0.94533    0.03521   -0.07620
 46 O    -0.94533    0.03521   -0.07620
 47 O     0.00000   -0.14952    0.29997
 48 O    -0.00000    0.00199    0.79680
 49 Mo   -0.00000    0.00759   -3.07884
 50 Mo    0.00000   -0.00017    2.33609
 51 O     2.47467    0.00053   -0.42282
 52 O    -2.47467    0.00053   -0.42282
 53 O     0.00000   -0.00361    2.29872
 54 O    -0.00000    0.01468   -3.00393
 55 Mo    0.00000   -0.01968    0.13092
 56 Mo   -0.00000    0.00581   -0.31495
 57 O     2.58844    0.01273   -0.24502
 58 O    -2.58844    0.01273   -0.24502
 59 O     0.00000   -0.08533    2.37226
 60 O     0.00000   -0.00999   -0.14668
 61 Mo    0.00000   -0.28651    0.58614
 62 Mo   -0.00000    0.06512    0.04479
 63 O     0.01360    0.03593   -0.04833
 64 O    -0.01360    0.03593   -0.04833
 65 O     0.00000   -0.05680   -0.04921
 66 O     0.00000   -0.00070   -0.13334
 67 Mo   -0.00000    0.11048   -0.38210
 68 Mo   -0.00000    0.16284   -0.00333
 69 O     0.56243    0.63089   -0.20645
 70 O    -0.56243    0.63089   -0.20645
 71 O    -0.00000    0.13556    0.26841
 72 O     0.00000   -0.07565    1.22447
 73 N     0.00000   -0.14414   -1.15503
 74 O     0.00000   -0.15305   -0.48329
 75 N    -0.00000    0.38880    0.31498

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.063165   25.546162    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.317994   24.421372    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.304139   25.563716    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.129315   24.404564    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:35:43  -2.46   +inf  -642.280851    4      1      
iter:   2  03:38:37  -1.63  -2.08  -664.544183    35     1      
iter:   3  03:41:31  -1.88  -1.46  -643.154480    3      1      
iter:   4  03:44:26  -2.43  -1.92  -642.197351    4      1      
iter:   5  03:47:20  -2.96  -2.12  -641.408684    3      1      
iter:   6  03:50:14  -3.17  -2.62  -641.261016    3      1      
iter:   7  03:53:08  -3.15  -2.93  -641.221032    2      1      
iter:   8  03:56:02  -3.39  -3.03  -641.258596    3      1      
iter:   9  03:58:56  -3.59  -2.91  -641.219723    3      1      
iter:  10  04:01:51  -3.90  -3.36  -641.211292    2      1      
iter:  11  04:04:45  -4.17  -3.24  -641.216200    3      1      
iter:  12  04:07:39  -4.24  -3.48  -641.218678    3      1      
iter:  13  04:10:33  -4.41  -3.56  -641.210576    2      1      
iter:  14  04:13:27  -4.69  -3.58  -641.212643    2      1      
iter:  15  04:16:21  -5.09  -3.98  -641.214616    2      1      
iter:  16  04:19:15  -5.38  -4.03  -641.212643    2      1      
iter:  17  04:22:09  -5.88  -3.97  -641.213899    2      1      
iter:  18  04:25:04  -6.18  -4.28  -641.214176    2      1      
iter:  19  04:27:57  -6.13  -4.30  -641.213535    2      1      
iter:  20  04:30:52  -6.44  -4.39  -641.213757    2      1      
iter:  21  04:33:46  -6.67  -4.58  -641.214152    2      1      
iter:  22  04:36:40  -7.18  -4.82  -641.213894    2      1      
iter:  23  04:39:34  -7.45  -4.78  -641.213919    2      1      

Converged after 23 iterations.

Dipole moment: (-59.229194, -42.362602, -0.458280) |e|*Ang

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

Kinetic:       +243.124707
Potential:     -448.442714
External:        +0.000000
XC:            -448.588426
Entropy (-ST):   -1.403308
Local:          +13.394169
--------------------------
Free energy:   -641.915573
Extrapolated:  -641.213919

Fermi level: -5.29434

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.17128    0.05024
  0   322     -5.14457    0.04061
  0   323     -5.08336    0.02403
  0   324     -5.03648    0.01567

  1   321     -5.42409    0.34907
  1   322     -5.39709    0.32730
  1   323     -5.39415    0.32475
  1   324     -5.31962    0.25016



Forces in eV/Ang:
  0 O    -0.00000    0.00484    0.79165
  1 Mo    0.00000   -0.00385   -3.07301
  2 Mo    0.00000   -0.00037    2.35947
  3 O     2.48279    0.00321   -0.42151
  4 O    -2.48279    0.00321   -0.42151
  5 O     0.00000   -0.01305    2.29159
  6 O    -0.00000    0.00380   -3.04439
  7 Mo    0.00000   -0.20320   -0.13069
  8 Mo   -0.00000    0.04005   -0.27390
  9 O     2.59814    0.00334   -0.20874
 10 O    -2.59814    0.00334   -0.20874
 11 O     0.00000   -0.02525    2.08289
 12 O    -0.00000    0.03121   -0.08577
 13 Mo   -0.00000    0.35740    0.51613
 14 Mo    0.00000   -0.02733    0.03482
 15 O     0.00814   -0.02886   -0.03609
 16 O    -0.00814   -0.02886   -0.03609
 17 O     0.00000   -0.33421   -1.35504
 18 O     0.00000   -0.04505    0.01352
 19 Mo    0.00000   -0.27213   -0.23668
 20 Mo    0.00000   -0.29835    1.61826
 21 O     0.58502   -0.53208   -0.11856
 22 O    -0.58502   -0.53208   -0.11856
 23 O     0.00000   -0.05356    0.34597
 24 O     0.00000   -0.00516    0.79355
 25 Mo    0.00000   -0.00373   -3.09471
 26 Mo    0.00000   -0.00171    2.34976
 27 O     2.48571   -0.00224   -0.42219
 28 O    -2.48571   -0.00224   -0.42219
 29 O    -0.00000    0.01266    2.28220
 30 O     0.00000   -0.01880   -3.00583
 31 Mo   -0.00000    0.23804   -0.07603
 32 Mo    0.00000   -0.03239   -0.24852
 33 O     2.61188   -0.01946   -0.24053
 34 O    -2.61188   -0.01946   -0.24053
 35 O    -0.00000    0.06996    2.25299
 36 O     0.00000    0.00414   -0.12823
 37 Mo    0.00000   -0.05255    0.80190
 38 Mo    0.00000   -0.07085    0.13189
 39 O     0.00573    0.01259   -0.08903
 40 O    -0.00573    0.01259   -0.08903
 41 O    -0.00000    0.35848   -1.92419
 42 O    -0.00000    0.04958   -0.11881
 43 Mo   -0.00000    0.21871   -0.46164
 44 Mo   -0.00000    0.02396    2.59649
 45 O     0.94608    0.03724   -0.07656
 46 O    -0.94608    0.03724   -0.07656
 47 O     0.00000   -0.16175    0.32661
 48 O    -0.00000    0.00194    0.79639
 49 Mo   -0.00000    0.00728   -3.07679
 50 Mo    0.00000   -0.00018    2.33770
 51 O     2.47493    0.00049   -0.42288
 52 O    -2.47493    0.00049   -0.42288
 53 O     0.00000   -0.00350    2.29739
 54 O    -0.00000    0.01468   -3.00394
 55 Mo    0.00000   -0.01973    0.13123
 56 Mo   -0.00000    0.00541   -0.31415
 57 O     2.58845    0.01244   -0.24385
 58 O    -2.58845    0.01244   -0.24385
 59 O     0.00000   -0.08518    2.37165
 60 O     0.00000   -0.01203   -0.14429
 61 Mo    0.00000   -0.28037    0.58048
 62 Mo   -0.00000    0.06545    0.04239
 63 O     0.01491    0.03521   -0.04800
 64 O    -0.01491    0.03521   -0.04800
 65 O     0.00000   -0.05126   -0.04853
 66 O     0.00000    0.00113   -0.12667
 67 Mo   -0.00000    0.11583   -0.42249
 68 Mo   -0.00000    0.16225   -0.01693
 69 O     0.55956    0.61658   -0.18352
 70 O    -0.55956    0.61658   -0.18352
 71 O    -0.00000    0.14550    0.29204
 72 O     0.00000   -0.29239    2.56048
 73 N     0.00000   -0.07222   -2.78797
 74 O     0.00000    0.00067    0.76392
 75 N    -0.00000    0.22390   -1.03243

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.080899   25.551251    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.334662   24.419755    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.295964   25.567418    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.124543   24.402544    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:04:39  -2.70   +inf  -641.618993    3      1      
iter:   2  05:07:32  -2.27  -2.38  -649.109793    33     1      
iter:   3  05:10:26  -2.45  -1.62  -641.861841    3      1      
iter:   4  05:13:20  -3.26  -2.25  -641.333554    3      1      
iter:   5  05:16:14  -3.88  -2.70  -641.261864    3      1      
iter:   6  05:19:08  -4.10  -3.03  -641.228466    3      1      
iter:   7  05:22:02  -4.41  -3.61  -641.227099    2      1      
iter:   8  05:24:57  -4.72  -3.72  -641.222233    3      1      
iter:   9  05:27:51  -4.80  -3.64  -641.222247    2      1      
iter:  10  05:30:45  -4.94  -3.68  -641.226732    2      1      
iter:  11  05:33:39  -5.25  -3.84  -641.224881    2      1      
iter:  12  05:36:34  -5.54  -4.11  -641.224683    2      1      
iter:  13  05:39:28  -5.59  -4.24  -641.224931    2      1      
iter:  14  05:42:22  -6.01  -4.40  -641.224239    2      1      
iter:  15  05:45:16  -6.40  -4.42  -641.224875    2      1      
iter:  16  05:48:10  -6.62  -4.49  -641.224160    2      1      
iter:  17  05:51:05  -6.93  -4.47  -641.224930    2      1      
iter:  18  05:53:59  -7.07  -4.47  -641.224734    2      1      
iter:  19  05:56:54  -7.09  -4.75  -641.224672    2      1      
iter:  20  05:59:47  -7.37  -4.89  -641.224711    2      1      
iter:  21  06:02:42  -7.73  -4.96  -641.224576    2      1      

Converged after 21 iterations.

Dipole moment: (-59.229415, -42.312018, -0.481236) |e|*Ang

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

Kinetic:       +241.973859
Potential:     -447.542322
External:        +0.000000
XC:            -448.336777
Entropy (-ST):   -1.403073
Local:          +13.382200
--------------------------
Free energy:   -641.926113
Extrapolated:  -641.224576

Fermi level: -5.31700

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.19374    0.05016
  0   322     -5.16749    0.04070
  0   323     -5.10573    0.02397
  0   324     -5.05896    0.01565

  1   321     -5.44677    0.34909
  1   322     -5.41950    0.32709
  1   323     -5.41668    0.32464
  1   324     -5.34201    0.24987



Forces in eV/Ang:
  0 O    -0.00000    0.00483    0.79099
  1 Mo    0.00000   -0.00389   -3.07351
  2 Mo    0.00000   -0.00033    2.35674
  3 O     2.48269    0.00318   -0.42197
  4 O    -2.48269    0.00318   -0.42197
  5 O     0.00000   -0.01304    2.29209
  6 O    -0.00000    0.00400   -3.04359
  7 Mo    0.00000   -0.20317   -0.13042
  8 Mo   -0.00000    0.04026   -0.27354
  9 O     2.59780    0.00331   -0.20904
 10 O    -2.59780    0.00331   -0.20904
 11 O     0.00000   -0.02540    2.08252
 12 O    -0.00000    0.03185   -0.08604
 13 Mo   -0.00000    0.35817    0.51342
 14 Mo    0.00000   -0.02766    0.03366
 15 O     0.00817   -0.02910   -0.03599
 16 O    -0.00817   -0.02910   -0.03599
 17 O     0.00000   -0.35052   -1.37569
 18 O     0.00000   -0.04512    0.01699
 19 Mo    0.00000   -0.26539   -0.22434
 20 Mo    0.00000   -0.22970    1.61479
 21 O     0.57166   -0.52827   -0.11082
 22 O    -0.57166   -0.52827   -0.11082
 23 O     0.00000   -0.05529    0.33060
 24 O     0.00000   -0.00520    0.79278
 25 Mo    0.00000   -0.00359   -3.09518
 26 Mo    0.00000   -0.00173    2.34702
 27 O     2.48559   -0.00225   -0.42265
 28 O    -2.48559   -0.00225   -0.42265
 29 O    -0.00000    0.01263    2.28287
 30 O     0.00000   -0.01877   -3.00504
 31 Mo   -0.00000    0.23777   -0.07606
 32 Mo    0.00000   -0.03252   -0.24883
 33 O     2.61169   -0.01942   -0.24075
 34 O    -2.61169   -0.01942   -0.24075
 35 O    -0.00000    0.07015    2.25283
 36 O     0.00000    0.00304   -0.12794
 37 Mo    0.00000   -0.05316    0.80424
 38 Mo    0.00000   -0.06970    0.13394
 39 O     0.00621    0.01269   -0.08991
 40 O    -0.00621    0.01269   -0.08991
 41 O    -0.00000    0.36460   -1.94283
 42 O    -0.00000    0.05215   -0.12288
 43 Mo   -0.00000    0.21443   -0.45514
 44 Mo   -0.00000    0.02120    2.59568
 45 O     0.95432    0.03891   -0.08609
 46 O    -0.95432    0.03891   -0.08609
 47 O     0.00000   -0.15747    0.31546
 48 O    -0.00000    0.00194    0.79576
 49 Mo   -0.00000    0.00716   -3.07725
 50 Mo    0.00000   -0.00018    2.33486
 51 O     2.47485    0.00051   -0.42332
 52 O    -2.47485    0.00051   -0.42332
 53 O     0.00000   -0.00346    2.29791
 54 O    -0.00000    0.01467   -3.00306
 55 Mo    0.00000   -0.01971    0.13142
 56 Mo   -0.00000    0.00534   -0.31356
 57 O     2.58824    0.01240   -0.24420
 58 O    -2.58824    0.01240   -0.24420
 59 O     0.00000   -0.08522    2.37229
 60 O     0.00000   -0.01289   -0.14603
 61 Mo    0.00000   -0.28101    0.58050
 62 Mo   -0.00000    0.06484    0.04044
 63 O     0.01437    0.03530   -0.04773
 64 O    -0.01437    0.03530   -0.04773
 65 O     0.00000   -0.04948   -0.04793
 66 O     0.00000    0.00053   -0.12692
 67 Mo   -0.00000    0.11189   -0.40860
 68 Mo   -0.00000    0.15762   -0.00473
 69 O     0.55233    0.61586   -0.18510
 70 O    -0.55233    0.61586   -0.18510
 71 O    -0.00000    0.14340    0.28196
 72 O     0.00000   -0.11131    1.96418
 73 N     0.00000   -0.36881   -2.08736
 74 O     0.00000   -0.10098    0.31900
 75 N    -0.00000    0.33483   -0.54272

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.098668   25.554489    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.350825   24.420970    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.286607   25.569207    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.119312   24.402689    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:17:45  -2.83   +inf  -641.249903    3      1      
iter:   2  06:20:39  -3.35  -3.02  -641.565892    3      1      
iter:   3  06:23:33  -3.62  -2.23  -641.282027    3      1      
iter:   4  06:26:27  -4.26  -2.80  -641.230868    3      1      
iter:   5  06:29:22  -4.76  -3.32  -641.219584    3      1      
iter:   6  06:32:15  -4.86  -3.97  -641.217301    2      1      
iter:   7  06:35:09  -4.89  -4.01  -641.213366    2      1      
iter:   8  06:38:03  -5.09  -3.43  -641.220291    3      1      
iter:   9  06:40:56  -5.35  -3.90  -641.218206    2      1      
iter:  10  06:43:50  -5.78  -4.44  -641.218296    2      1      
iter:  11  06:46:44  -6.07  -4.53  -641.218168    2      1      
iter:  12  06:49:38  -6.31  -4.42  -641.218682    2      1      
iter:  13  06:52:32  -6.52  -4.53  -641.217265    2      1      
iter:  14  06:55:26  -6.79  -4.19  -641.218157    2      1      
iter:  15  06:58:20  -6.90  -4.81  -641.218498    2      1      
iter:  16  07:01:14  -7.11  -4.67  -641.218120    2      1      
iter:  17  07:04:07  -7.33  -5.02  -641.218306    2      1      
iter:  18  07:07:01  -7.68  -5.09  -641.218336    2      1      

Converged after 18 iterations.

Dipole moment: (-59.229418, -42.273748, -0.484406) |e|*Ang

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

Kinetic:       +241.642120
Potential:     -447.280460
External:        +0.000000
XC:            -448.264485
Entropy (-ST):   -1.403654
Local:          +13.386316
--------------------------
Free energy:   -641.920163
Extrapolated:  -641.218336

Fermi level: -5.32014

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.19681    0.05014
  0   322     -5.17076    0.04075
  0   323     -5.10882    0.02396
  0   324     -5.06203    0.01564

  1   321     -5.45015    0.34927
  1   322     -5.42253    0.32700
  1   323     -5.41942    0.32429
  1   324     -5.34508    0.24980



Forces in eV/Ang:
  0 O    -0.00000    0.00482    0.79033
  1 Mo    0.00000   -0.00394   -3.07367
  2 Mo    0.00000   -0.00030    2.35781
  3 O     2.48251    0.00314   -0.42157
  4 O    -2.48251    0.00314   -0.42157
  5 O     0.00000   -0.01303    2.29266
  6 O    -0.00000    0.00419   -3.04392
  7 Mo    0.00000   -0.20329   -0.13108
  8 Mo   -0.00000    0.04042   -0.27473
  9 O     2.59768    0.00341   -0.20967
 10 O    -2.59768    0.00341   -0.20967
 11 O     0.00000   -0.02534    2.08228
 12 O    -0.00000    0.03286   -0.08598
 13 Mo   -0.00000    0.35716    0.50956
 14 Mo    0.00000   -0.02740    0.03376
 15 O     0.00844   -0.02883   -0.03534
 16 O    -0.00844   -0.02883   -0.03534
 17 O     0.00000   -0.36464   -1.37263
 18 O     0.00000   -0.04502    0.01777
 19 Mo    0.00000   -0.26603   -0.22169
 20 Mo    0.00000   -0.16027    1.61452
 21 O     0.56129   -0.52280   -0.10159
 22 O    -0.56129   -0.52280   -0.10159
 23 O     0.00000   -0.05535    0.32981
 24 O     0.00000   -0.00525    0.79203
 25 Mo    0.00000   -0.00345   -3.09534
 26 Mo    0.00000   -0.00178    2.34816
 27 O     2.48539   -0.00224   -0.42226
 28 O    -2.48539   -0.00224   -0.42226
 29 O    -0.00000    0.01256    2.28359
 30 O     0.00000   -0.01871   -3.00557
 31 Mo   -0.00000    0.23755   -0.07687
 32 Mo    0.00000   -0.03259   -0.25042
 33 O     2.61191   -0.01940   -0.24133
 34 O    -2.61191   -0.01940   -0.24133
 35 O    -0.00000    0.07015    2.25247
 36 O     0.00000    0.00182   -0.12726
 37 Mo    0.00000   -0.05396    0.80600
 38 Mo    0.00000   -0.06955    0.13555
 39 O     0.00660    0.01245   -0.08994
 40 O    -0.00660    0.01245   -0.08994
 41 O    -0.00000    0.36893   -1.94058
 42 O    -0.00000    0.05263   -0.12465
 43 Mo   -0.00000    0.21407   -0.45822
 44 Mo    0.00000    0.00942    2.59055
 45 O     0.95969    0.04027   -0.09660
 46 O    -0.95969    0.04027   -0.09660
 47 O     0.00000   -0.15626    0.31499
 48 O    -0.00000    0.00193    0.79512
 49 Mo   -0.00000    0.00706   -3.07744
 50 Mo    0.00000   -0.00013    2.33589
 51 O     2.47470    0.00052   -0.42291
 52 O    -2.47470    0.00052   -0.42291
 53 O     0.00000   -0.00338    2.29832
 54 O    -0.00000    0.01467   -3.00339
 55 Mo    0.00000   -0.01964    0.13081
 56 Mo   -0.00000    0.00522   -0.31404
 57 O     2.58832    0.01228   -0.24478
 58 O    -2.58832    0.01228   -0.24478
 59 O     0.00000   -0.08522    2.37228
 60 O     0.00000   -0.01384   -0.14675
 61 Mo    0.00000   -0.27986    0.57931
 62 Mo   -0.00000    0.06460    0.03900
 63 O     0.01457    0.03522   -0.04741
 64 O    -0.01457    0.03522   -0.04741
 65 O     0.00000   -0.04688   -0.04630
 66 O     0.00000    0.00077   -0.12506
 67 Mo   -0.00000    0.11131   -0.40585
 68 Mo   -0.00000    0.15476   -0.00143
 69 O     0.54855    0.61346   -0.18340
 70 O    -0.54855    0.61346   -0.18340
 71 O    -0.00000    0.14367    0.28102
 72 O     0.00000   -0.10660    1.81372
 73 N     0.00000   -0.48329   -1.97473
 74 O     0.00000   -0.12777    0.21180
 75 N    -0.00000    0.41592   -0.45933

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.116670   25.557892    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.366995   24.421683    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.276966   25.571156    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.114181   24.402342    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:31:09  -2.82   +inf  -641.235664    3      1      
iter:   2  07:34:03  -3.47  -3.09  -641.340531    3      1      
iter:   3  07:36:57  -3.65  -2.42  -641.342826    3      1      
iter:   4  07:39:52  -4.22  -2.61  -641.228716    3      1      
iter:   5  07:42:46  -4.57  -3.19  -641.210307    3      1      
iter:   6  07:45:40  -4.96  -3.78  -641.210862    2      1      
iter:   7  07:48:33  -4.95  -4.02  -641.205743    2      1      
iter:   8  07:51:27  -5.00  -3.41  -641.211961    3      1      
iter:   9  07:54:21  -5.18  -4.05  -641.210558    2      1      
iter:  10  07:57:15  -5.61  -4.32  -641.211389    2      1      
iter:  11  08:00:09  -5.96  -4.07  -641.209732    2      1      
iter:  12  08:03:02  -6.23  -4.24  -641.211585    2      1      
iter:  13  08:05:56  -6.38  -4.17  -641.210994    2      1      
iter:  14  08:08:51  -6.48  -4.46  -641.210477    2      1      
iter:  15  08:11:45  -6.72  -4.82  -641.210703    2      1      
iter:  16  08:14:38  -7.02  -4.69  -641.210280    2      1      
iter:  17  08:17:32  -7.36  -4.69  -641.210364    2      1      
iter:  18  08:20:25  -7.45  -4.82  -641.210710    2      1      

Converged after 18 iterations.

Dipole moment: (-59.229430, -42.237031, -0.490227) |e|*Ang

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

Kinetic:       +241.228747
Potential:     -446.951225
External:        +0.000000
XC:            -448.172947
Entropy (-ST):   -1.403977
Local:          +13.386704
--------------------------
Free energy:   -641.912698
Extrapolated:  -641.210710

Fermi level: -5.32575

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.20241    0.05013
  0   322     -5.17642    0.04076
  0   323     -5.11435    0.02394
  0   324     -5.06728    0.01558

  1   321     -5.45590    0.34937
  1   322     -5.42795    0.32683
  1   323     -5.42449    0.32381
  1   324     -5.35067    0.24977



Forces in eV/Ang:
  0 O    -0.00000    0.00480    0.79055
  1 Mo    0.00000   -0.00399   -3.07358
  2 Mo    0.00000   -0.00027    2.35819
  3 O     2.48254    0.00312   -0.42142
  4 O    -2.48254    0.00312   -0.42142
  5 O     0.00000   -0.01301    2.29267
  6 O    -0.00000    0.00441   -3.04332
  7 Mo    0.00000   -0.20344   -0.13103
  8 Mo   -0.00000    0.04059   -0.27461
  9 O     2.59716    0.00347   -0.20984
 10 O    -2.59716    0.00347   -0.20984
 11 O     0.00000   -0.02531    2.08195
 12 O    -0.00000    0.03385   -0.08632
 13 Mo   -0.00000    0.35634    0.50517
 14 Mo    0.00000   -0.02734    0.03266
 15 O     0.00850   -0.02877   -0.03520
 16 O    -0.00850   -0.02877   -0.03520
 17 O     0.00000   -0.37849   -1.37322
 18 O     0.00000   -0.04493    0.01816
 19 Mo    0.00000   -0.26589   -0.21756
 20 Mo    0.00000   -0.09340    1.61179
 21 O     0.55110   -0.51746   -0.09250
 22 O    -0.55110   -0.51746   -0.09250
 23 O     0.00000   -0.05548    0.32750
 24 O     0.00000   -0.00528    0.79214
 25 Mo    0.00000   -0.00331   -3.09526
 26 Mo    0.00000   -0.00177    2.34862
 27 O     2.48539   -0.00225   -0.42213
 28 O    -2.48539   -0.00225   -0.42213
 29 O    -0.00000    0.01251    2.28377
 30 O     0.00000   -0.01870   -3.00509
 31 Mo   -0.00000    0.23736   -0.07706
 32 Mo    0.00000   -0.03268   -0.25081
 33 O     2.61170   -0.01937   -0.24148
 34 O    -2.61170   -0.01937   -0.24148
 35 O    -0.00000    0.07018    2.25185
 36 O     0.00000    0.00066   -0.12703
 37 Mo    0.00000   -0.05479    0.80721
 38 Mo    0.00000   -0.06948    0.13641
 39 O     0.00692    0.01242   -0.09049
 40 O    -0.00692    0.01242   -0.09049
 41 O    -0.00000    0.37294   -1.94308
 42 O    -0.00000    0.05321   -0.12656
 43 Mo   -0.00000    0.21374   -0.45941
 44 Mo    0.00000    0.00043    2.58524
 45 O     0.96587    0.04151   -0.10769
 46 O    -0.96587    0.04151   -0.10769
 47 O     0.00000   -0.15449    0.31294
 48 O    -0.00000    0.00192    0.79536
 49 Mo   -0.00000    0.00696   -3.07738
 50 Mo    0.00000   -0.00014    2.33624
 51 O     2.47474    0.00052   -0.42276
 52 O    -2.47474    0.00052   -0.42276
 53 O     0.00000   -0.00332    2.29821
 54 O    -0.00000    0.01469   -3.00273
 55 Mo    0.00000   -0.01958    0.13080
 56 Mo   -0.00000    0.00512   -0.31338
 57 O     2.58801    0.01217   -0.24493
 58 O    -2.58801    0.01217   -0.24493
 59 O     0.00000   -0.08522    2.37206
 60 O     0.00000   -0.01480   -0.14772
 61 Mo    0.00000   -0.27892    0.57787
 62 Mo   -0.00000    0.06463    0.03670
 63 O     0.01464    0.03511   -0.04767
 64 O    -0.01464    0.03511   -0.04767
 65 O     0.00000   -0.04436   -0.04533
 66 O     0.00000    0.00126   -0.12371
 67 Mo   -0.00000    0.10923   -0.40064
 68 Mo   -0.00000    0.15136    0.00347
 69 O     0.54441    0.61175   -0.18220
 70 O    -0.54441    0.61175   -0.18220
 71 O    -0.00000    0.14357    0.27894
 72 O     0.00000   -0.02319    1.62293
 73 N     0.00000   -0.63573   -1.83912
 74 O     0.00000   -0.12690    0.06370
 75 N    -0.00000    0.47756   -0.33135

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.133639   25.561898    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.384623   24.422567    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.267513   25.573779    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.109058   24.401481    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:42:19  -2.81   +inf  -641.230704    3      1      
iter:   2  08:45:13  -3.45  -3.08  -641.309166    3      1      
iter:   3  08:48:07  -3.50  -2.45  -641.445921    3      1      
iter:   4  08:51:01  -3.96  -2.45  -641.225008    3      1      
iter:   5  08:53:55  -4.30  -3.10  -641.201816    3      1      
iter:   6  08:56:49  -4.86  -3.77  -641.200429    2      1      
iter:   7  08:59:43  -4.90  -3.86  -641.196537    2      1      
iter:   8  09:02:37  -4.98  -3.45  -641.203229    3      1      
iter:   9  09:05:32  -4.92  -3.88  -641.200027    2      1      
iter:  10  09:08:26  -5.39  -4.21  -641.203001    2      1      
iter:  11  09:11:20  -5.76  -3.86  -641.199227    2      1      
iter:  12  09:14:14  -6.00  -4.02  -641.201843    2      1      
iter:  13  09:17:07  -6.18  -4.13  -641.200980    2      1      
iter:  14  09:20:01  -6.44  -4.49  -641.200599    2      1      
iter:  15  09:22:55  -6.74  -4.73  -641.200812    2      1      
iter:  16  09:25:50  -6.96  -4.64  -641.200389    2      1      
iter:  17  09:28:44  -7.17  -4.68  -641.200506    2      1      
iter:  18  09:31:37  -7.43  -4.85  -641.200817    2      1      

Converged after 18 iterations.

Dipole moment: (-59.229471, -42.202536, -0.500150) |e|*Ang

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

Kinetic:       +240.580693
Potential:     -446.434149
External:        +0.000000
XC:            -448.029868
Entropy (-ST):   -1.404536
Local:          +13.384774
--------------------------
Free energy:   -641.903085
Extrapolated:  -641.200817

Fermi level: -5.33542

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.21203    0.05011
  0   322     -5.18622    0.04081
  0   323     -5.12395    0.02393
  0   324     -5.07701    0.01559

  1   321     -5.46581    0.34955
  1   322     -5.43761    0.32682
  1   323     -5.43342    0.32316
  1   324     -5.36029    0.24972



Forces in eV/Ang:
  0 O    -0.00000    0.00478    0.79088
  1 Mo    0.00000   -0.00406   -3.07424
  2 Mo    0.00000   -0.00025    2.35771
  3 O     2.48230    0.00310   -0.42149
  4 O    -2.48230    0.00310   -0.42149
  5 O     0.00000   -0.01301    2.29252
  6 O    -0.00000    0.00464   -3.04355
  7 Mo    0.00000   -0.20360   -0.13112
  8 Mo   -0.00000    0.04080   -0.27460
  9 O     2.59703    0.00354   -0.20993
 10 O    -2.59703    0.00354   -0.20993
 11 O     0.00000   -0.02528    2.08196
 12 O    -0.00000    0.03495   -0.08641
 13 Mo   -0.00000    0.35504    0.50038
 14 Mo    0.00000   -0.02735    0.03212
 15 O     0.00874   -0.02869   -0.03462
 16 O    -0.00874   -0.02869   -0.03462
 17 O     0.00000   -0.39486   -1.37225
 18 O     0.00000   -0.04483    0.01911
 19 Mo    0.00000   -0.26588   -0.21161
 20 Mo    0.00000   -0.01360    1.61227
 21 O     0.53928   -0.51128   -0.08194
 22 O    -0.53928   -0.51128   -0.08194
 23 O     0.00000   -0.05558    0.32335
 24 O     0.00000   -0.00531    0.79233
 25 Mo    0.00000   -0.00315   -3.09593
 26 Mo    0.00000   -0.00177    2.34823
 27 O     2.48514   -0.00225   -0.42222
 28 O    -2.48514   -0.00225   -0.42222
 29 O    -0.00000    0.01247    2.28386
 30 O     0.00000   -0.01863   -3.00550
 31 Mo   -0.00000    0.23713   -0.07741
 32 Mo    0.00000   -0.03277   -0.25136
 33 O     2.61196   -0.01934   -0.24154
 34 O    -2.61196   -0.01934   -0.24154
 35 O    -0.00000    0.07022    2.25166
 36 O     0.00000   -0.00071   -0.12634
 37 Mo    0.00000   -0.05539    0.80895
 38 Mo    0.00000   -0.06933    0.13815
 39 O     0.00746    0.01231   -0.09067
 40 O    -0.00746    0.01231   -0.09067
 41 O    -0.00000    0.37746   -1.94869
 42 O    -0.00000    0.05384   -0.12872
 43 Mo   -0.00000    0.21334   -0.45843
 44 Mo    0.00000   -0.00934    2.58109
 45 O     0.97121    0.04222   -0.11908
 46 O    -0.97121    0.04222   -0.11908
 47 O     0.00000   -0.15155    0.30931
 48 O    -0.00000    0.00190    0.79570
 49 Mo   -0.00000    0.00684   -3.07807
 50 Mo    0.00000   -0.00014    2.33571
 51 O     2.47451    0.00053   -0.42283
 52 O    -2.47451    0.00053   -0.42283
 53 O     0.00000   -0.00323    2.29793
 54 O    -0.00000    0.01468   -3.00293
 55 Mo    0.00000   -0.01952    0.13065
 56 Mo   -0.00000    0.00497   -0.31271
 57 O     2.58816    0.01205   -0.24501
 58 O    -2.58816    0.01205   -0.24501
 59 O     0.00000   -0.08521    2.37223
 60 O     0.00000   -0.01590   -0.14855
 61 Mo    0.00000   -0.27776    0.57736
 62 Mo   -0.00000    0.06469    0.03485
 63 O     0.01490    0.03502   -0.04762
 64 O    -0.01490    0.03502   -0.04762
 65 O     0.00000   -0.04132   -0.04345
 66 O     0.00000    0.00190   -0.12214
 67 Mo   -0.00000    0.10702   -0.39198
 68 Mo   -0.00000    0.14650    0.00950
 69 O     0.53929    0.61050   -0.18135
 70 O    -0.53929    0.61050   -0.18135
 71 O    -0.00000    0.14262    0.27547
 72 O    -0.00000    0.13983    1.36709
 73 N     0.00000   -0.81745   -1.60171
 74 O     0.00000   -0.13202   -0.14753
 75 N    -0.00000    0.50668   -0.10691

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.150289   25.566966    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.404429   24.423736    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.257002   25.576922    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.102751   24.400811    ( 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  09:53:58  -2.74   +inf  -641.257238    3      1      
iter:   2  09:56:52  -3.10  -2.82  -641.800415    4      1      
iter:   3  09:59:46  -3.12  -2.13  -641.626044    3      1      
iter:   4  10:02:41  -3.68  -2.32  -641.234726    3      1      
iter:   5  10:05:35  -4.05  -2.91  -641.188534    3      1      
iter:   6  10:08:28  -4.68  -3.67  -641.188788    2      1      
iter:   7  10:11:22  -4.80  -3.73  -641.182343    3      1      
iter:   8  10:14:16  -5.04  -3.51  -641.187172    3      1      
iter:   9  10:17:10  -4.83  -3.89  -641.180577    2      1      
iter:  10  10:20:03  -5.04  -3.46  -641.189636    2      1      
iter:  11  10:22:57  -5.27  -3.61  -641.183324    2      1      
iter:  12  10:25:51  -5.57  -3.91  -641.186871    2      1      
iter:  13  10:28:45  -5.96  -3.98  -641.185608    2      1      
iter:  14  10:31:39  -6.12  -4.36  -641.184590    2      1      
iter:  15  10:34:33  -6.38  -4.35  -641.185310    2      1      
iter:  16  10:37:26  -6.75  -4.63  -641.184953    2      1      
iter:  17  10:40:21  -6.84  -4.60  -641.184546    2      1      
iter:  18  10:43:14  -7.08  -4.44  -641.185016    2      1      
iter:  19  10:46:08  -7.41  -4.87  -641.185024    2      1      

Converged after 19 iterations.

Dipole moment: (-59.229503, -42.167483, -0.512801) |e|*Ang

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

Kinetic:       +239.750706
Potential:     -445.775231
External:        +0.000000
XC:            -447.841887
Entropy (-ST):   -1.405909
Local:          +13.384343
--------------------------
Free energy:   -641.887978
Extrapolated:  -641.185024

Fermi level: -5.34722

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.22420    0.05026
  0   322     -5.19810    0.04083
  0   323     -5.13587    0.02395
  0   324     -5.08916    0.01564

  1   321     -5.47786    0.34974
  1   322     -5.44974    0.32710
  1   323     -5.44358    0.32171
  1   324     -5.37240    0.25005



Forces in eV/Ang:
  0 O    -0.00000    0.00475    0.79116
  1 Mo    0.00000   -0.00408   -3.07434
  2 Mo    0.00000   -0.00022    2.35793
  3 O     2.48283    0.00308   -0.42133
  4 O    -2.48283    0.00308   -0.42133
  5 O     0.00000   -0.01305    2.29268
  6 O    -0.00000    0.00493   -3.04379
  7 Mo    0.00000   -0.20366   -0.13050
  8 Mo   -0.00000    0.04111   -0.27405
  9 O     2.59724    0.00363   -0.20951
 10 O    -2.59724    0.00363   -0.20951
 11 O     0.00000   -0.02526    2.08224
 12 O    -0.00000    0.03636   -0.08599
 13 Mo   -0.00000    0.35305    0.49524
 14 Mo    0.00000   -0.02733    0.03256
 15 O     0.00881   -0.02867   -0.03349
 16 O    -0.00881   -0.02867   -0.03349
 17 O     0.00000   -0.41449   -1.36851
 18 O     0.00000   -0.04478    0.02051
 19 Mo    0.00000   -0.26569   -0.20602
 20 Mo   -0.00000    0.07994    1.61686
 21 O     0.52391   -0.50327   -0.07000
 22 O    -0.52391   -0.50327   -0.07000
 23 O     0.00000   -0.05553    0.31674
 24 O     0.00000   -0.00533    0.79250
 25 Mo    0.00000   -0.00301   -3.09604
 26 Mo    0.00000   -0.00178    2.34851
 27 O     2.48565   -0.00226   -0.42207
 28 O    -2.48565   -0.00226   -0.42207
 29 O    -0.00000    0.01245    2.28427
 30 O     0.00000   -0.01860   -3.00594
 31 Mo   -0.00000    0.23677   -0.07704
 32 Mo    0.00000   -0.03292   -0.25148
 33 O     2.61268   -0.01929   -0.24109
 34 O    -2.61268   -0.01929   -0.24109
 35 O    -0.00000    0.07025    2.25173
 36 O     0.00000   -0.00245   -0.12524
 37 Mo    0.00000   -0.05575    0.81127
 38 Mo    0.00000   -0.06915    0.14129
 39 O     0.00783    0.01220   -0.09039
 40 O    -0.00783    0.01220   -0.09039
 41 O    -0.00000    0.38388   -1.95180
 42 O    -0.00000    0.05426   -0.13167
 43 Mo   -0.00000    0.21201   -0.45827
 44 Mo    0.00000   -0.02571    2.57233
 45 O     0.97512    0.04313   -0.13156
 46 O    -0.97512    0.04313   -0.13156
 47 O     0.00000   -0.14848    0.30415
 48 O    -0.00000    0.00186    0.79603
 49 Mo   -0.00000    0.00670   -3.07823
 50 Mo    0.00000   -0.00013    2.33581
 51 O     2.47506    0.00053   -0.42268
 52 O    -2.47506    0.00053   -0.42268
 53 O     0.00000   -0.00314    2.29787
 54 O    -0.00000    0.01470   -3.00311
 55 Mo    0.00000   -0.01948    0.13122
 56 Mo   -0.00000    0.00479   -0.31127
 57 O     2.58870    0.01189   -0.24458
 58 O    -2.58870    0.01189   -0.24458
 59 O     0.00000   -0.08516    2.37278
 60 O     0.00000   -0.01710   -0.14914
 61 Mo    0.00000   -0.27619    0.57750
 62 Mo   -0.00000    0.06479    0.03408
 63 O     0.01470    0.03494   -0.04734
 64 O    -0.01470    0.03494   -0.04734
 65 O     0.00000   -0.03783   -0.04063
 66 O     0.00000    0.00275   -0.12058
 67 Mo   -0.00000    0.10553   -0.38342
 68 Mo   -0.00000    0.14211    0.01574
 69 O     0.53144    0.60791   -0.17940
 70 O    -0.53144    0.60791   -0.17940
 71 O    -0.00000    0.14148    0.27052
 72 O    -0.00000    0.25187    0.94577
 73 N     0.00000   -1.06554   -1.18715
 74 O     0.00000   -0.15807   -0.36885
 75 N    -0.00000    0.52594    0.17393

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.164630   25.571825    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.426206   24.426965    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.245586   25.580612    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.094909   24.401146    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:10:37  -2.70   +inf  -641.405357    3      1      
iter:   2  11:13:43  -2.45  -2.48  -646.459175    37     1      
iter:   3  11:16:48  -2.69  -1.71  -641.451016    3      1      
iter:   4  11:19:54  -3.40  -2.42  -641.210159    3      1      
iter:   5  11:23:01  -4.01  -2.90  -641.179996    3      1      
iter:   6  11:26:07  -4.35  -3.18  -641.160078    3      1      
iter:   7  11:29:05  -4.54  -3.71  -641.160117    3      1      
iter:   8  11:32:03  -4.87  -3.70  -641.159604    2      1      
iter:   9  11:35:02  -4.87  -3.88  -641.157863    2      1      
iter:  10  11:38:01  -4.97  -4.01  -641.159368    2      1      
iter:  11  11:41:00  -5.27  -4.02  -641.157921    2      1      
iter:  12  11:44:00  -5.70  -4.23  -641.159107    2      1      
iter:  13  11:46:59  -5.93  -4.20  -641.157167    2      1      
iter:  14  11:49:58  -6.08  -4.10  -641.158111    2      1      
iter:  15  11:52:57  -6.57  -4.43  -641.158336    2      1      
iter:  16  11:55:57  -6.77  -4.50  -641.158246    2      1      
iter:  17  11:58:59  -6.76  -4.65  -641.158397    2      1      
iter:  18  12:02:00  -7.02  -4.73  -641.158133    2      1      
iter:  19  12:05:03  -7.29  -4.86  -641.158552    2      1      
iter:  20  12:08:04  -7.59  -4.74  -641.158180    2      1      

Converged after 20 iterations.

Dipole moment: (-59.229479, -42.140817, -0.520009) |e|*Ang

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

Kinetic:       +238.976404
Potential:     -445.153693
External:        +0.000000
XC:            -447.664778
Entropy (-ST):   -1.407095
Local:          +13.387435
--------------------------
Free energy:   -641.861727
Extrapolated:  -641.158180

Fermi level: -5.35413

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.23104    0.05023
  0   322     -5.20519    0.04089
  0   323     -5.14281    0.02396
  0   324     -5.09617    0.01566

  1   321     -5.48518    0.35004
  1   322     -5.45669    0.32714
  1   323     -5.44811    0.31958
  1   324     -5.37926    0.25000



Forces in eV/Ang:
  0 O    -0.00000    0.00471    0.79228
  1 Mo    0.00000   -0.00411   -3.07473
  2 Mo    0.00000   -0.00019    2.35727
  3 O     2.48279    0.00305   -0.42148
  4 O    -2.48279    0.00305   -0.42148
  5 O     0.00000   -0.01307    2.29264
  6 O    -0.00000    0.00527   -3.04356
  7 Mo    0.00000   -0.20383   -0.13010
  8 Mo   -0.00000    0.04154   -0.27394
  9 O     2.59696    0.00378   -0.20918
 10 O    -2.59696    0.00378   -0.20918
 11 O     0.00000   -0.02522    2.08283
 12 O    -0.00000    0.03849   -0.08496
 13 Mo   -0.00000    0.34913    0.48635
 14 Mo    0.00000   -0.02730    0.03128
 15 O     0.00921   -0.02856   -0.03267
 16 O    -0.00921   -0.02856   -0.03267
 17 O     0.00000   -0.43830   -1.35216
 18 O     0.00000   -0.04429    0.02191
 19 Mo    0.00000   -0.26577   -0.20139
 20 Mo   -0.00000    0.19009    1.62757
 21 O     0.50703   -0.49170   -0.05387
 22 O    -0.50703   -0.49170   -0.05387
 23 O     0.00000   -0.05383    0.31484
 24 O     0.00000   -0.00535    0.79344
 25 Mo    0.00000   -0.00283   -3.09646
 26 Mo    0.00000   -0.00176    2.34801
 27 O     2.48560   -0.00227   -0.42224
 28 O    -2.48560   -0.00227   -0.42224
 29 O    -0.00000    0.01242    2.28457
 30 O     0.00000   -0.01852   -3.00601
 31 Mo   -0.00000    0.23641   -0.07708
 32 Mo    0.00000   -0.03310   -0.25207
 33 O     2.61313   -0.01928   -0.24074
 34 O    -2.61313   -0.01928   -0.24074
 35 O    -0.00000    0.07027    2.25188
 36 O     0.00000   -0.00491   -0.12322
 37 Mo    0.00000   -0.05587    0.81018
 38 Mo    0.00000   -0.06906    0.14281
 39 O     0.00879    0.01216   -0.09030
 40 O    -0.00879    0.01216   -0.09030
 41 O    -0.00000    0.39302   -1.94783
 42 O    -0.00000    0.05467   -0.13332
 43 Mo   -0.00000    0.21014   -0.45713
 44 Mo    0.00000   -0.05108    2.57224
 45 O     0.97819    0.04265   -0.14585
 46 O    -0.97819    0.04265   -0.14585
 47 O     0.00000   -0.14596    0.30165
 48 O    -0.00000    0.00183    0.79721
 49 Mo   -0.00000    0.00653   -3.07872
 50 Mo    0.00000   -0.00013    2.33510
 51 O     2.47503    0.00052   -0.42283
 52 O    -2.47503    0.00052   -0.42283
 53 O     0.00000   -0.00305    2.29751
 54 O    -0.00000    0.01471   -3.00287
 55 Mo    0.00000   -0.01946    0.13148
 56 Mo   -0.00000    0.00450   -0.30991
 57 O     2.58886    0.01171   -0.24423
 58 O    -2.58886    0.01171   -0.24423
 59 O     0.00000   -0.08507    2.37324
 60 O     0.00000   -0.01829   -0.14933
 61 Mo    0.00000   -0.27333    0.57548
 62 Mo   -0.00000    0.06510    0.03128
 63 O     0.01509    0.03454   -0.04729
 64 O    -0.01509    0.03454   -0.04729
 65 O     0.00000   -0.03352   -0.03828
 66 O     0.00000    0.00363   -0.11811
 67 Mo   -0.00000    0.10279   -0.37476
 68 Mo   -0.00000    0.13656    0.02249
 69 O     0.52225    0.60349   -0.17519
 70 O    -0.52225    0.60349   -0.17519
 71 O    -0.00000    0.14111    0.26887
 72 O    -0.00000    0.30265    0.65202
 73 N     0.00000   -1.31667   -0.94665
 74 O     0.00000   -0.21118   -0.57010
 75 N    -0.00000    0.62776    0.40669

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.171990   25.574881    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.440700   24.428738    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.234631   25.583170    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.089211   24.401965    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:30:43  -3.00   +inf  -641.298258    3      1      
iter:   2  12:33:45  -2.65  -2.58  -644.583213    3      1      
iter:   3  12:36:48  -2.89  -1.80  -641.310098    3      1      
iter:   4  12:39:51  -3.58  -2.54  -641.166065    3      1      
iter:   5  12:42:53  -4.17  -3.07  -641.150618    3      1      
iter:   6  12:45:55  -4.60  -3.31  -641.136697    3      1      
iter:   7  12:48:59  -4.91  -3.81  -641.136764    2      1      
iter:   8  12:52:05  -5.05  -3.91  -641.137528    2      1      
iter:   9  12:55:10  -5.07  -4.06  -641.136901    2      1      
iter:  10  12:58:15  -5.24  -4.14  -641.136243    2      1      
iter:  11  13:01:21  -5.62  -4.35  -641.138009    2      1      
iter:  12  13:04:25  -5.96  -4.03  -641.135972    2      1      
iter:  13  13:07:30  -6.24  -4.33  -641.135979    2      1      
iter:  14  13:10:34  -6.34  -4.37  -641.136546    2      1      
iter:  15  13:13:37  -6.83  -4.74  -641.136447    2      1      
iter:  16  13:16:40  -6.92  -4.66  -641.135977    2      1      
iter:  17  13:19:44  -7.06  -4.45  -641.136505    2      1      
iter:  18  13:22:48  -7.29  -5.02  -641.136562    2      1      
iter:  19  13:25:53  -7.62  -4.98  -641.136491    2      1      

Converged after 19 iterations.

Dipole moment: (-59.229513, -42.123889, -0.523875) |e|*Ang

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

Kinetic:       +238.442662
Potential:     -444.719548
External:        +0.000000
XC:            -447.544358
Entropy (-ST):   -1.407772
Local:          +13.388639
--------------------------
Free energy:   -641.840377
Extrapolated:  -641.136491

Fermi level: -5.35805

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.23489    0.05020
  0   322     -5.20929    0.04095
  0   323     -5.14673    0.02396
  0   324     -5.09994    0.01564

  1   321     -5.48936    0.35023
  1   322     -5.46045    0.32700
  1   323     -5.44991    0.31767
  1   324     -5.38304    0.24984



Forces in eV/Ang:
  0 O    -0.00000    0.00469    0.79177
  1 Mo    0.00000   -0.00415   -3.07510
  2 Mo    0.00000   -0.00016    2.35758
  3 O     2.48267    0.00301   -0.42145
  4 O    -2.48267    0.00301   -0.42145
  5 O     0.00000   -0.01305    2.29299
  6 O    -0.00000    0.00548   -3.04372
  7 Mo    0.00000   -0.20395   -0.13035
  8 Mo   -0.00000    0.04184   -0.27504
  9 O     2.59670    0.00389   -0.20952
 10 O    -2.59670    0.00389   -0.20952
 11 O     0.00000   -0.02514    2.08280
 12 O    -0.00000    0.03996   -0.08452
 13 Mo   -0.00000    0.34655    0.47998
 14 Mo    0.00000   -0.02716    0.03116
 15 O     0.00943   -0.02826   -0.03176
 16 O    -0.00943   -0.02826   -0.03176
 17 O     0.00000   -0.45559   -1.34322
 18 O     0.00000   -0.04409    0.02257
 19 Mo    0.00000   -0.26580   -0.19865
 20 Mo   -0.00000    0.26266    1.63158
 21 O     0.49476   -0.48324   -0.04270
 22 O    -0.49476   -0.48324   -0.04270
 23 O     0.00000   -0.05309    0.31295
 24 O     0.00000   -0.00537    0.79281
 25 Mo    0.00000   -0.00271   -3.09685
 26 Mo    0.00000   -0.00179    2.34837
 27 O     2.48547   -0.00226   -0.42222
 28 O    -2.48547   -0.00226   -0.42222
 29 O    -0.00000    0.01235    2.28515
 30 O     0.00000   -0.01844   -3.00638
 31 Mo   -0.00000    0.23616   -0.07754
 32 Mo    0.00000   -0.03319   -0.25371
 33 O     2.61337   -0.01926   -0.24104
 34 O    -2.61337   -0.01926   -0.24104
 35 O    -0.00000    0.07034    2.25172
 36 O     0.00000   -0.00678   -0.12195
 37 Mo    0.00000   -0.05624    0.80882
 38 Mo    0.00000   -0.06865    0.14393
 39 O     0.00920    0.01191   -0.08998
 40 O    -0.00920    0.01191   -0.08998
 41 O    -0.00000    0.39779   -1.94090
 42 O    -0.00000    0.05509   -0.13465
 43 Mo   -0.00000    0.20789   -0.45814
 44 Mo    0.00000   -0.05903    2.57067
 45 O     0.98106    0.04272   -0.15671
 46 O    -0.98106    0.04272   -0.15671
 47 O     0.00000   -0.14462    0.30050
 48 O    -0.00000    0.00180    0.79675
 49 Mo   -0.00000    0.00642   -3.07916
 50 Mo    0.00000   -0.00009    2.33533
 51 O     2.47493    0.00052   -0.42279
 52 O    -2.47493    0.00052   -0.42279
 53 O     0.00000   -0.00296    2.29763
 54 O    -0.00000    0.01473   -3.00298
 55 Mo    0.00000   -0.01948    0.13131
 56 Mo   -0.00000    0.00427   -0.31033
 57 O     2.58896    0.01155   -0.24452
 58 O    -2.58896    0.01155   -0.24452
 59 O     0.00000   -0.08509    2.37333
 60 O     0.00000   -0.01934   -0.14937
 61 Mo    0.00000   -0.27087    0.57390
 62 Mo   -0.00000    0.06482    0.02968
 63 O     0.01522    0.03428   -0.04693
 64 O    -0.01522    0.03428   -0.04693
 65 O     0.00000   -0.03050   -0.03806
 66 O     0.00000    0.00396   -0.11622
 67 Mo   -0.00000    0.10225   -0.37101
 68 Mo   -0.00000    0.13418    0.02975
 69 O     0.51700    0.59937   -0.17187
 70 O    -0.51700    0.59937   -0.17187
 71 O    -0.00000    0.14110    0.26784
 72 O    -0.00000    0.36014    0.42349
 73 N     0.00000   -1.55989   -0.78111
 74 O     0.00000   -0.16912   -0.66842
 75 N    -0.00000    0.75616    0.49591

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.176325   25.576919    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.450110   24.430048    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.222839   25.585277    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.085709   24.403446    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:46:03  -3.20   +inf  -641.156094    3      1      
iter:   2  13:49:09  -3.39  -3.00  -641.538534    4      1      
iter:   3  13:52:15  -3.59  -2.20  -641.184789    3      1      
iter:   4  13:55:21  -4.18  -2.81  -641.130161    3      1      
iter:   5  13:58:26  -4.77  -3.44  -641.121879    3      1      
iter:   6  14:01:31  -5.09  -4.06  -641.122508    2      1      
iter:   7  14:04:36  -5.29  -3.96  -641.118674    2      1      
iter:   8  14:07:41  -5.36  -3.75  -641.122143    2      1      
iter:   9  14:10:46  -5.45  -4.11  -641.122042    2      1      
iter:  10  14:13:51  -5.76  -4.18  -641.121314    2      1      
iter:  11  14:16:55  -6.24  -4.51  -641.121008    2      1      
iter:  12  14:19:59  -6.47  -4.45  -641.121775    2      1      
iter:  13  14:23:04  -6.71  -4.38  -641.121279    2      1      
iter:  14  14:26:09  -6.83  -4.81  -641.121047    2      1      
iter:  15  14:29:11  -7.06  -4.85  -641.121131    2      1      
iter:  16  14:32:13  -7.42  -5.01  -641.120812    2      1      

Converged after 16 iterations.

Dipole moment: (-59.229450, -42.113403, -0.524517) |e|*Ang

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

Kinetic:       +238.169688
Potential:     -444.494076
External:        +0.000000
XC:            -447.482994
Entropy (-ST):   -1.409091
Local:          +13.391115
--------------------------
Free energy:   -641.825358
Extrapolated:  -641.120812

Fermi level: -5.35803

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.23545    0.05042
  0   322     -5.20910    0.04089
  0   323     -5.14696    0.02401
  0   324     -5.10010    0.01566

  1   321     -5.48933    0.35022
  1   322     -5.46081    0.32733
  1   323     -5.44768    0.31565
  1   324     -5.38358    0.25045



Forces in eV/Ang:
  0 O    -0.00000    0.00467    0.79116
  1 Mo    0.00000   -0.00425   -3.07402
  2 Mo    0.00000   -0.00017    2.35891
  3 O     2.48343    0.00300   -0.42086
  4 O    -2.48343    0.00300   -0.42086
  5 O     0.00000   -0.01308    2.29388
  6 O    -0.00000    0.00562   -3.04296
  7 Mo    0.00000   -0.20407   -0.12923
  8 Mo   -0.00000    0.04201   -0.27414
  9 O     2.59683    0.00392   -0.20897
 10 O    -2.59683    0.00392   -0.20897
 11 O     0.00000   -0.02516    2.08334
 12 O    -0.00000    0.04052   -0.08368
 13 Mo   -0.00000    0.34519    0.47629
 14 Mo    0.00000   -0.02704    0.03102
 15 O     0.00936   -0.02816   -0.03117
 16 O    -0.00936   -0.02816   -0.03117
 17 O     0.00000   -0.46588   -1.33549
 18 O     0.00000   -0.04413    0.02269
 19 Mo    0.00000   -0.26483   -0.19705
 20 Mo   -0.00000    0.31526    1.63479
 21 O     0.48644   -0.47824   -0.03414
 22 O    -0.48644   -0.47824   -0.03414
 23 O     0.00000   -0.05247    0.31247
 24 O     0.00000   -0.00539    0.79208
 25 Mo    0.00000   -0.00260   -3.09578
 26 Mo    0.00000   -0.00172    2.34977
 27 O     2.48623   -0.00225   -0.42165
 28 O    -2.48623   -0.00225   -0.42165
 29 O    -0.00000    0.01234    2.28630
 30 O     0.00000   -0.01847   -3.00577
 31 Mo   -0.00000    0.23598   -0.07656
 32 Mo    0.00000   -0.03322   -0.25362
 33 O     2.61380   -0.01923   -0.24049
 34 O    -2.61380   -0.01923   -0.24049
 35 O    -0.00000    0.07037    2.25204
 36 O     0.00000   -0.00767   -0.12044
 37 Mo    0.00000   -0.05668    0.80777
 38 Mo    0.00000   -0.06848    0.14500
 39 O     0.00924    0.01181   -0.08963
 40 O    -0.00924    0.01181   -0.08963
 41 O    -0.00000    0.39589   -1.92982
 42 O    -0.00000    0.05536   -0.13609
 43 Mo   -0.00000    0.20586   -0.45771
 44 Mo    0.00000   -0.05318    2.57608
 45 O     0.98076    0.04401   -0.16189
 46 O    -0.98076    0.04401   -0.16189
 47 O     0.00000   -0.14472    0.30163
 48 O    -0.00000    0.00179    0.79609
 49 Mo   -0.00000    0.00637   -3.07814
 50 Mo    0.00000   -0.00014    2.33665
 51 O     2.47569    0.00051   -0.42221
 52 O    -2.47569    0.00051   -0.42221
 53 O     0.00000   -0.00290    2.29853
 54 O    -0.00000    0.01481   -3.00221
 55 Mo    0.00000   -0.01942    0.13233
 56 Mo   -0.00000    0.00416   -0.30955
 57 O     2.58939    0.01145   -0.24395
 58 O    -2.58939    0.01145   -0.24395
 59 O     0.00000   -0.08503    2.37374
 60 O     0.00000   -0.02045   -0.14816
 61 Mo    0.00000   -0.26904    0.57380
 62 Mo   -0.00000    0.06474    0.02945
 63 O     0.01463    0.03409   -0.04687
 64 O    -0.01463    0.03409   -0.04687
 65 O     0.00000   -0.02834   -0.03698
 66 O    -0.00000    0.00437   -0.11577
 67 Mo   -0.00000    0.10260   -0.37040
 68 Mo   -0.00000    0.13125    0.03000
 69 O     0.51354    0.59589   -0.16849
 70 O    -0.51354    0.59589   -0.16849
 71 O    -0.00000    0.14113    0.26854
 72 O    -0.00000    0.44069    0.31915
 73 N     0.00000   -1.63700   -0.65532
 74 O     0.00000   -0.15227   -0.67012
 75 N    -0.00000    0.73938    0.46868

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.180220   25.579440    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.457018   24.431105    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.210327   25.588126    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.082814   24.404384    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:57:36  -3.14   +inf  -641.426217    3      1      
iter:   2  15:00:42  -2.32  -2.40  -649.177237    34     1      
iter:   3  15:03:47  -2.61  -1.62  -641.214747    3      1      
iter:   4  15:06:53  -3.30  -2.66  -641.137506    3      1      
iter:   5  15:09:59  -3.89  -3.10  -641.128576    3      1      
iter:   6  15:13:05  -4.35  -3.20  -641.110296    2      1      
iter:   7  15:16:09  -4.69  -3.78  -641.109252    2      1      
iter:   8  15:19:14  -4.89  -3.84  -641.110797    2      1      
iter:   9  15:22:18  -5.02  -4.02  -641.109817    2      1      
iter:  10  15:25:23  -5.39  -4.12  -641.107637    2      1      
iter:  11  15:28:28  -5.54  -4.01  -641.110756    2      1      
iter:  12  15:31:33  -5.88  -3.98  -641.109418    2      1      
iter:  13  15:34:39  -6.09  -4.44  -641.108412    2      1      
iter:  14  15:37:44  -6.26  -4.33  -641.109117    2      1      
iter:  15  15:40:49  -6.72  -4.79  -641.108846    2      1      
iter:  16  15:43:54  -6.99  -4.73  -641.108791    2      1      
iter:  17  15:46:58  -7.11  -4.61  -641.109007    2      1      
iter:  18  15:50:03  -7.38  -5.04  -641.108998    2      1      
iter:  19  15:53:08  -7.55  -5.11  -641.108989    2      1      

Converged after 19 iterations.

Dipole moment: (-59.229463, -42.104029, -0.527062) |e|*Ang

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

Kinetic:       +237.761153
Potential:     -444.164921
External:        +0.000000
XC:            -447.390934
Entropy (-ST):   -1.408925
Local:          +13.390175
--------------------------
Free energy:   -641.813452
Extrapolated:  -641.108989

Fermi level: -5.36090

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.23781    0.05023
  0   322     -5.21201    0.04091
  0   323     -5.14970    0.02399
  0   324     -5.10279    0.01564

  1   321     -5.49127    0.34954
  1   322     -5.46336    0.32705
  1   323     -5.44950    0.31469
  1   324     -5.38605    0.25002



Forces in eV/Ang:
  0 O    -0.00000    0.00466    0.79225
  1 Mo    0.00000   -0.00433   -3.07475
  2 Mo    0.00000   -0.00015    2.35728
  3 O     2.48277    0.00300   -0.42155
  4 O    -2.48277    0.00300   -0.42155
  5 O     0.00000   -0.01301    2.29286
  6 O    -0.00000    0.00575   -3.04327
  7 Mo    0.00000   -0.20416   -0.12961
  8 Mo   -0.00000    0.04214   -0.27449
  9 O     2.59640    0.00389   -0.20889
 10 O    -2.59640    0.00389   -0.20889
 11 O     0.00000   -0.02513    2.08308
 12 O    -0.00000    0.04090   -0.08419
 13 Mo   -0.00000    0.34384    0.47187
 14 Mo    0.00000   -0.02709    0.03018
 15 O     0.00964   -0.02809   -0.03095
 16 O    -0.00964   -0.02809   -0.03095
 17 O     0.00000   -0.47282   -1.32888
 18 O     0.00000   -0.04366    0.02303
 19 Mo    0.00000   -0.26428   -0.19541
 20 Mo   -0.00000    0.35134    1.64498
 21 O     0.48092   -0.47392   -0.03032
 22 O    -0.48092   -0.47392   -0.03032
 23 O     0.00000   -0.05152    0.31079
 24 O     0.00000   -0.00542    0.79307
 25 Mo    0.00000   -0.00251   -3.09654
 26 Mo    0.00000   -0.00171    2.34819
 27 O     2.48557   -0.00226   -0.42234
 28 O    -2.48557   -0.00226   -0.42234
 29 O    -0.00000    0.01227    2.28553
 30 O     0.00000   -0.01835   -3.00615
 31 Mo   -0.00000    0.23588   -0.07715
 32 Mo    0.00000   -0.03319   -0.25447
 33 O     2.61363   -0.01920   -0.24047
 34 O    -2.61363   -0.01920   -0.24047
 35 O    -0.00000    0.07044    2.25178
 36 O     0.00000   -0.00842   -0.12004
 37 Mo    0.00000   -0.05651    0.80378
 38 Mo    0.00000   -0.06829    0.14435
 39 O     0.00974    0.01184   -0.08943
 40 O    -0.00974    0.01184   -0.08943
 41 O    -0.00000    0.39232   -1.92285
 42 O    -0.00000    0.05543   -0.13579
 43 Mo   -0.00000    0.20484   -0.45651
 44 Mo    0.00000   -0.04152    2.58716
 45 O     0.98221    0.04397   -0.16574
 46 O    -0.98221    0.04397   -0.16574
 47 O     0.00000   -0.14429    0.30035
 48 O    -0.00000    0.00177    0.79714
 49 Mo   -0.00000    0.00634   -3.07889
 50 Mo    0.00000   -0.00015    2.33501
 51 O     2.47502    0.00050   -0.42289
 52 O    -2.47502    0.00050   -0.42289
 53 O     0.00000   -0.00285    2.29762
 54 O    -0.00000    0.01473   -3.00248
 55 Mo    0.00000   -0.01944    0.13193
 56 Mo   -0.00000    0.00399   -0.31007
 57 O     2.58923    0.01142   -0.24386
 58 O    -2.58923    0.01142   -0.24386
 59 O     0.00000   -0.08504    2.37366
 60 O     0.00000   -0.02142   -0.14764
 61 Mo    0.00000   -0.26713    0.57179
 62 Mo   -0.00000    0.06476    0.02754
 63 O     0.01512    0.03387   -0.04675
 64 O    -0.01512    0.03387   -0.04675
 65 O     0.00000   -0.02649   -0.03766
 66 O    -0.00000    0.00471   -0.11471
 67 Mo   -0.00000    0.10163   -0.36853
 68 Mo   -0.00000    0.12870    0.03340
 69 O     0.51228    0.59419   -0.16825
 70 O    -0.51228    0.59419   -0.16825
 71 O    -0.00000    0.14093    0.26769
 72 O    -0.00000    0.50127    0.16739
 73 N     0.00000   -1.72155   -0.49677
 74 O     0.00000   -0.12507   -0.76046
 75 N    -0.00000    0.74174    0.53160

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.181626   25.581121    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.460703   24.432270    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.196987   25.590112    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.080213   24.405864    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:15:03  -3.27   +inf  -641.141149    3      1      
iter:   2  16:18:02  -3.30  -2.95  -641.757563    3      1      
iter:   3  16:21:01  -3.55  -2.11  -641.120135    3      1      
iter:   4  16:23:58  -4.22  -3.15  -641.106646    3      1      
iter:   5  16:26:55  -4.73  -3.63  -641.104533    3      1      
iter:   6  16:29:51  -5.16  -3.82  -641.100743    2      1      
iter:   7  16:32:48  -5.35  -4.03  -641.102034    2      1      
iter:   8  16:35:44  -5.48  -4.28  -641.101654    2      1      
iter:   9  16:38:40  -5.57  -4.52  -641.102120    2      1      
iter:  10  16:41:36  -5.93  -4.37  -641.102028    2      1      
iter:  11  16:44:32  -6.44  -4.52  -641.101531    2      1      
iter:  12  16:47:28  -6.75  -4.68  -641.101737    2      1      
iter:  13  16:50:24  -6.85  -4.84  -641.101468    2      1      
iter:  14  16:53:20  -7.09  -4.89  -641.101851    2      1      
iter:  15  16:56:17  -7.41  -4.83  -641.101499    2      1      

Converged after 15 iterations.

Dipole moment: (-59.229439, -42.099473, -0.525705) |e|*Ang

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

Kinetic:       +237.569174
Potential:     -444.005273
External:        +0.000000
XC:            -447.353331
Entropy (-ST):   -1.409462
Local:          +13.392662
--------------------------
Free energy:   -641.806230
Extrapolated:  -641.101499

Fermi level: -5.35950

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.23645    0.05024
  0   322     -5.21049    0.04087
  0   323     -5.14840    0.02401
  0   324     -5.10156    0.01566

  1   321     -5.48895    0.34885
  1   322     -5.46207    0.32714
  1   323     -5.44683    0.31353
  1   324     -5.38472    0.25010



Forces in eV/Ang:
  0 O    -0.00000    0.00466    0.79165
  1 Mo    0.00000   -0.00450   -3.07452
  2 Mo    0.00000   -0.00016    2.35820
  3 O     2.48256    0.00299   -0.42104
  4 O    -2.48256    0.00299   -0.42104
  5 O     0.00000   -0.01299    2.29343
  6 O    -0.00000    0.00583   -3.04391
  7 Mo    0.00000   -0.20429   -0.13016
  8 Mo   -0.00000    0.04225   -0.27532
  9 O     2.59658    0.00391   -0.20931
 10 O    -2.59658    0.00391   -0.20931
 11 O     0.00000   -0.02507    2.08346
 12 O    -0.00000    0.04094   -0.08389
 13 Mo   -0.00000    0.34324    0.47004
 14 Mo    0.00000   -0.02712    0.03071
 15 O     0.00980   -0.02778   -0.03032
 16 O    -0.00980   -0.02778   -0.03032
 17 O     0.00000   -0.47663   -1.32046
 18 O     0.00000   -0.04376    0.02306
 19 Mo    0.00000   -0.26359   -0.19485
 20 Mo   -0.00000    0.37147    1.65577
 21 O     0.47676   -0.47122   -0.02688
 22 O    -0.47676   -0.47122   -0.02688
 23 O     0.00000   -0.05135    0.31160
 24 O     0.00000   -0.00544    0.79240
 25 Mo    0.00000   -0.00239   -3.09630
 26 Mo    0.00000   -0.00171    2.34911
 27 O     2.48535   -0.00224   -0.42184
 28 O    -2.48535   -0.00224   -0.42184
 29 O    -0.00000    0.01221    2.28628
 30 O     0.00000   -0.01838   -3.00686
 31 Mo   -0.00000    0.23587   -0.07776
 32 Mo    0.00000   -0.03319   -0.25591
 33 O     2.61389   -0.01918   -0.24088
 34 O    -2.61389   -0.01918   -0.24088
 35 O    -0.00000    0.07039    2.25209
 36 O     0.00000   -0.00876   -0.11909
 37 Mo    0.00000   -0.05677    0.80177
 38 Mo    0.00000   -0.06781    0.14501
 39 O     0.00996    0.01163   -0.08884
 40 O    -0.00996    0.01163   -0.08884
 41 O    -0.00000    0.38667   -1.91105
 42 O    -0.00000    0.05573   -0.13621
 43 Mo   -0.00000    0.20366   -0.45661
 44 Mo    0.00000   -0.02460    2.59814
 45 O     0.98147    0.04481   -0.16777
 46 O    -0.98147    0.04481   -0.16777
 47 O     0.00000   -0.14492    0.30211
 48 O    -0.00000    0.00176    0.79647
 49 Mo   -0.00000    0.00635   -3.07869
 50 Mo    0.00000   -0.00014    2.33593
 51 O     2.47484    0.00049   -0.42239
 52 O    -2.47484    0.00049   -0.42239
 53 O     0.00000   -0.00280    2.29826
 54 O    -0.00000    0.01479   -3.00314
 55 Mo    0.00000   -0.01940    0.13143
 56 Mo   -0.00000    0.00392   -0.31144
 57 O     2.58960    0.01135   -0.24425
 58 O    -2.58960    0.01135   -0.24425
 59 O     0.00000   -0.08501    2.37395
 60 O     0.00000   -0.02232   -0.14635
 61 Mo    0.00000   -0.26553    0.57153
 62 Mo   -0.00000    0.06436    0.02792
 63 O     0.01489    0.03368   -0.04621
 64 O    -0.01489    0.03368   -0.04621
 65 O     0.00000   -0.02534   -0.03730
 66 O    -0.00000    0.00470   -0.11440
 67 Mo   -0.00000    0.10181   -0.37001
 68 Mo   -0.00000    0.12811    0.03429
 69 O     0.51128    0.59161   -0.16678
 70 O    -0.51128    0.59161   -0.16678
 71 O    -0.00000    0.14143    0.26905
 72 O    -0.00000    0.53009    0.09994
 73 N     0.00000   -1.77896   -0.43125
 74 O     0.00000   -0.09376   -0.69876
 75 N    -0.00000    0.70165    0.48997

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.183346   25.582612    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.460755   24.432450    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.183314   25.592496    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.078151   24.407126    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:28:09  -3.25   +inf  -641.166581    3      1      
iter:   2  17:31:06  -3.07  -2.80  -642.413575    4      1      
iter:   3  17:34:03  -3.33  -1.98  -641.131067    3      1      
iter:   4  17:36:59  -4.01  -3.00  -641.110068    3      1      
iter:   5  17:39:56  -4.50  -3.49  -641.108314    2      1      
iter:   6  17:42:52  -5.00  -3.54  -641.101263    2      1      
iter:   7  17:45:49  -5.26  -4.14  -641.100864    2      1      
iter:   8  17:48:45  -5.41  -4.22  -641.101967    2      1      
iter:   9  17:51:42  -5.53  -4.32  -641.101895    2      1      
iter:  10  17:54:39  -5.80  -4.34  -641.102312    2      1      
iter:  11  17:57:35  -6.30  -4.22  -641.101230    2      1      
iter:  12  18:00:32  -6.60  -4.71  -641.101757    2      1      
iter:  13  18:03:29  -6.89  -4.60  -641.101411    2      1      
iter:  14  18:06:26  -6.91  -4.97  -641.101278    2      1      
iter:  15  18:09:22  -7.26  -4.86  -641.101494    2      1      
iter:  16  18:12:19  -7.55  -5.10  -641.101292    2      1      

Converged after 16 iterations.

Dipole moment: (-59.229436, -42.095529, -0.525813) |e|*Ang

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

Kinetic:       +237.393854
Potential:     -443.867231
External:        +0.000000
XC:            -447.314459
Entropy (-ST):   -1.409549
Local:          +13.391318
--------------------------
Free energy:   -641.806067
Extrapolated:  -641.101292

Fermi level: -5.35959

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.23662    0.05027
  0   322     -5.21031    0.04078
  0   323     -5.14853    0.02401
  0   324     -5.10154    0.01564

  1   321     -5.48870    0.34859
  1   322     -5.46216    0.32714
  1   323     -5.44641    0.31305
  1   324     -5.38487    0.25016



Forces in eV/Ang:
  0 O    -0.00000    0.00465    0.79176
  1 Mo    0.00000   -0.00459   -3.07485
  2 Mo    0.00000   -0.00018    2.35803
  3 O     2.48273    0.00298   -0.42112
  4 O    -2.48273    0.00298   -0.42112
  5 O     0.00000   -0.01294    2.29351
  6 O    -0.00000    0.00581   -3.04318
  7 Mo    0.00000   -0.20419   -0.12966
  8 Mo   -0.00000    0.04225   -0.27477
  9 O     2.59648    0.00384   -0.20914
 10 O    -2.59648    0.00384   -0.20914
 11 O     0.00000   -0.02504    2.08341
 12 O    -0.00000    0.04063   -0.08391
 13 Mo   -0.00000    0.34359    0.46900
 14 Mo    0.00000   -0.02698    0.03020
 15 O     0.00983   -0.02768   -0.03062
 16 O    -0.00983   -0.02768   -0.03062
 17 O     0.00000   -0.47500   -1.31838
 18 O     0.00000   -0.04369    0.02266
 19 Mo    0.00000   -0.26360   -0.19437
 20 Mo   -0.00000    0.36687    1.66855
 21 O     0.47633   -0.47147   -0.02689
 22 O    -0.47633   -0.47147   -0.02689
 23 O     0.00000   -0.05190    0.31035
 24 O     0.00000   -0.00545    0.79247
 25 Mo    0.00000   -0.00238   -3.09664
 26 Mo    0.00000   -0.00171    2.34888
 27 O     2.48551   -0.00223   -0.42192
 28 O    -2.48551   -0.00223   -0.42192
 29 O    -0.00000    0.01217    2.28645
 30 O     0.00000   -0.01838   -3.00613
 31 Mo   -0.00000    0.23582   -0.07714
 32 Mo    0.00000   -0.03310   -0.25553
 33 O     2.61373   -0.01916   -0.24072
 34 O    -2.61373   -0.01916   -0.24072
 35 O    -0.00000    0.07034    2.25196
 36 O     0.00000   -0.00866   -0.11870
 37 Mo    0.00000   -0.05685    0.79760
 38 Mo    0.00000   -0.06772    0.14438
 39 O     0.00989    0.01167   -0.08910
 40 O    -0.00989    0.01167   -0.08910
 41 O    -0.00000    0.37865   -1.90149
 42 O    -0.00000    0.05552   -0.13649
 43 Mo   -0.00000    0.20352   -0.45685
 44 Mo    0.00000   -0.00138    2.61251
 45 O     0.98299    0.04553   -0.16813
 46 O    -0.98299    0.04553   -0.16813
 47 O     0.00000   -0.14507    0.30214
 48 O    -0.00000    0.00176    0.79650
 49 Mo   -0.00000    0.00641   -3.07899
 50 Mo    0.00000   -0.00012    2.33573
 51 O     2.47501    0.00049   -0.42247
 52 O    -2.47501    0.00049   -0.42247
 53 O     0.00000   -0.00279    2.29855
 54 O    -0.00000    0.01482   -3.00243
 55 Mo    0.00000   -0.01947    0.13196
 56 Mo   -0.00000    0.00387   -0.31164
 57 O     2.58958    0.01137   -0.24406
 58 O    -2.58958    0.01137   -0.24406
 59 O     0.00000   -0.08500    2.37375
 60 O     0.00000   -0.02302   -0.14493
 61 Mo    0.00000   -0.26455    0.56989
 62 Mo   -0.00000    0.06414    0.02767
 63 O     0.01464    0.03354   -0.04647
 64 O    -0.01464    0.03354   -0.04647
 65 O     0.00000   -0.02532   -0.03859
 66 O    -0.00000    0.00490   -0.11457
 67 Mo   -0.00000    0.10216   -0.37096
 68 Mo   -0.00000    0.12769    0.03529
 69 O     0.51104    0.59043   -0.16645
 70 O    -0.51104    0.59043   -0.16645
 71 O    -0.00000    0.14168    0.26915
 72 O    -0.00000    0.54469    0.03719
 73 N     0.00000   -1.77951   -0.37565
 74 O     0.00000   -0.11374   -0.70769
 75 N    -0.00000    0.63304    0.49645

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.185224   25.583489    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.458177   24.432325    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.168716   25.594173    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.076164   24.409066    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:43:29  -3.19   +inf  -641.134591    2      1      
iter:   2  18:46:25  -3.39  -3.03  -641.550213    3      1      
iter:   3  18:49:21  -3.80  -2.19  -641.102184    3      1      
iter:   4  18:52:18  -4.12  -3.17  -641.105743    2      1      
iter:   5  18:55:14  -4.52  -3.91  -641.107466    2      1      
iter:   6  18:58:10  -4.94  -4.06  -641.106563    2      1      
iter:   7  19:01:06  -5.18  -4.37  -641.107968    2      1      
iter:   8  19:04:02  -5.35  -4.06  -641.107489    2      1      
iter:   9  19:06:58  -5.68  -4.28  -641.106285    2      1      
iter:  10  19:09:54  -6.08  -4.49  -641.106864    2      1      
iter:  11  19:12:51  -6.45  -4.60  -641.106715    2      1      
iter:  12  19:15:47  -6.71  -4.67  -641.106663    2      1      
iter:  13  19:18:44  -6.83  -4.87  -641.106572    2      1      
iter:  14  19:21:40  -6.94  -4.97  -641.106701    2      1      
iter:  15  19:24:36  -7.36  -4.99  -641.106143    2      1      
iter:  16  19:27:33  -7.64  -4.54  -641.106501    2      1      

Converged after 16 iterations.

Dipole moment: (-59.229439, -42.092836, -0.521905) |e|*Ang

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

Kinetic:       +237.419670
Potential:     -443.886930
External:        +0.000000
XC:            -447.327336
Entropy (-ST):   -1.409561
Local:          +13.392876
--------------------------
Free energy:   -641.811281
Extrapolated:  -641.106501

Fermi level: -5.35582

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.23288    0.05028
  0   322     -5.20620    0.04067
  0   323     -5.14480    0.02402
  0   324     -5.09778    0.01565

  1   321     -5.48491    0.34857
  1   322     -5.45839    0.32715
  1   323     -5.44240    0.31283
  1   324     -5.38106    0.25012



Forces in eV/Ang:
  0 O    -0.00000    0.00467    0.79151
  1 Mo    0.00000   -0.00476   -3.07484
  2 Mo    0.00000   -0.00019    2.35797
  3 O     2.48282    0.00298   -0.42120
  4 O    -2.48282    0.00298   -0.42120
  5 O     0.00000   -0.01287    2.29358
  6 O    -0.00000    0.00579   -3.04356
  7 Mo    0.00000   -0.20422   -0.13010
  8 Mo   -0.00000    0.04218   -0.27513
  9 O     2.59655    0.00376   -0.20921
 10 O    -2.59655    0.00376   -0.20921
 11 O     0.00000   -0.02505    2.08305
 12 O    -0.00000    0.03997   -0.08404
 13 Mo   -0.00000    0.34458    0.46977
 14 Mo    0.00000   -0.02690    0.03052
 15 O     0.00996   -0.02756   -0.03093
 16 O    -0.00996   -0.02756   -0.03093
 17 O     0.00000   -0.46981   -1.31688
 18 O     0.00000   -0.04340    0.02244
 19 Mo    0.00000   -0.26247   -0.19506
 20 Mo   -0.00000    0.34653    1.67930
 21 O     0.47840   -0.47343   -0.02946
 22 O    -0.47840   -0.47343   -0.02946
 23 O     0.00000   -0.05236    0.31147
 24 O     0.00000   -0.00549    0.79220
 25 Mo    0.00000   -0.00235   -3.09661
 26 Mo    0.00000   -0.00171    2.34877
 27 O     2.48560   -0.00222   -0.42201
 28 O    -2.48560   -0.00222   -0.42201
 29 O    -0.00000    0.01210    2.28658
 30 O     0.00000   -0.01839   -3.00638
 31 Mo   -0.00000    0.23590   -0.07757
 32 Mo    0.00000   -0.03302   -0.25612
 33 O     2.61365   -0.01914   -0.24085
 34 O    -2.61365   -0.01914   -0.24085
 35 O    -0.00000    0.07032    2.25149
 36 O     0.00000   -0.00802   -0.11862
 37 Mo    0.00000   -0.05729    0.79390
 38 Mo    0.00000   -0.06760    0.14403
 39 O     0.01002    0.01166   -0.08903
 40 O    -0.01002    0.01166   -0.08903
 41 O    -0.00000    0.36923   -1.88707
 42 O    -0.00000    0.05548   -0.13583
 43 Mo   -0.00000    0.20337   -0.45849
 44 Mo   -0.00000    0.02475    2.62878
 45 O     0.98497    0.04759   -0.16646
 46 O    -0.98497    0.04759   -0.16646
 47 O     0.00000   -0.14594    0.30409
 48 O    -0.00000    0.00178    0.79614
 49 Mo   -0.00000    0.00652   -3.07894
 50 Mo    0.00000   -0.00012    2.33566
 51 O     2.47510    0.00049   -0.42255
 52 O    -2.47510    0.00049   -0.42255
 53 O     0.00000   -0.00279    2.29893
 54 O    -0.00000    0.01481   -3.00274
 55 Mo    0.00000   -0.01946    0.13155
 56 Mo   -0.00000    0.00390   -0.31304
 57 O     2.58967    0.01141   -0.24412
 58 O    -2.58967    0.01141   -0.24412
 59 O     0.00000   -0.08502    2.37333
 60 O     0.00000   -0.02367   -0.14349
 61 Mo    0.00000   -0.26363    0.56819
 62 Mo   -0.00000    0.06389    0.02803
 63 O     0.01481    0.03351   -0.04642
 64 O    -0.01481    0.03351   -0.04642
 65 O     0.00000   -0.02588   -0.03984
 66 O    -0.00000    0.00459   -0.11472
 67 Mo   -0.00000    0.10235   -0.37542
 68 Mo   -0.00000    0.12896    0.03438
 69 O     0.51162    0.58823   -0.16481
 70 O    -0.51162    0.58823   -0.16481
 71 O    -0.00000    0.14199    0.27100
 72 O    -0.00000    0.52678    0.03699
 73 N     0.00000   -1.74967   -0.38766
 74 O     0.00000   -0.06503   -0.66735
 75 N    -0.00000    0.56505    0.39805

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.188426   25.584706    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.454720   24.431541    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.153733   25.595862    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.073775   24.410415    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:59:46  -3.14   +inf  -641.152545    3      1      
iter:   2  20:02:43  -3.24  -2.93  -641.847877    3      1      
iter:   3  20:05:39  -3.57  -2.09  -641.111107    3      1      
iter:   4  20:08:35  -4.12  -3.58  -641.115431    2      1      
iter:   5  20:11:32  -4.55  -3.94  -641.114134    2      1      
iter:   6  20:14:28  -4.91  -4.03  -641.112704    2      1      
iter:   7  20:17:24  -5.14  -4.04  -641.112712    2      1      
iter:   8  20:20:21  -5.24  -4.29  -641.114237    2      1      
iter:   9  20:23:17  -5.62  -4.21  -641.113416    2      1      
iter:  10  20:26:14  -5.93  -4.70  -641.113976    2      1      
iter:  11  20:29:10  -6.40  -4.42  -641.113005    2      1      
iter:  12  20:32:07  -6.65  -4.52  -641.113118    2      1      
iter:  13  20:35:03  -6.86  -4.60  -641.113223    2      1      
iter:  14  20:37:59  -7.06  -4.78  -641.113278    2      1      
iter:  15  20:40:55  -7.20  -4.89  -641.113432    2      1      
iter:  16  20:43:51  -7.58  -5.16  -641.113359    2      1      

Converged after 16 iterations.

Dipole moment: (-59.229437, -42.088254, -0.520575) |e|*Ang

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

Kinetic:       +237.377437
Potential:     -443.853178
External:        +0.000000
XC:            -447.323497
Entropy (-ST):   -1.409266
Local:          +13.390511
--------------------------
Free energy:   -641.817992
Extrapolated:  -641.113359

Fermi level: -5.35479

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.23166    0.05021
  0   322     -5.20484    0.04056
  0   323     -5.14374    0.02402
  0   324     -5.09674    0.01565

  1   321     -5.48408    0.34873
  1   322     -5.45728    0.32708
  1   323     -5.44133    0.31280
  1   324     -5.37991    0.24999



Forces in eV/Ang:
  0 O    -0.00000    0.00468    0.79158
  1 Mo    0.00000   -0.00488   -3.07528
  2 Mo    0.00000   -0.00020    2.35757
  3 O     2.48265    0.00299   -0.42123
  4 O    -2.48265    0.00299   -0.42123
  5 O     0.00000   -0.01280    2.29340
  6 O    -0.00000    0.00577   -3.04371
  7 Mo    0.00000   -0.20418   -0.13022
  8 Mo   -0.00000    0.04205   -0.27502
  9 O     2.59664    0.00369   -0.20915
 10 O    -2.59664    0.00369   -0.20915
 11 O     0.00000   -0.02502    2.08322
 12 O    -0.00000    0.03926   -0.08418
 13 Mo   -0.00000    0.34601    0.47143
 14 Mo    0.00000   -0.02698    0.03087
 15 O     0.01001   -0.02750   -0.03087
 16 O    -0.01001   -0.02750   -0.03087
 17 O     0.00000   -0.46244   -1.31854
 18 O     0.00000   -0.04346    0.02193
 19 Mo    0.00000   -0.26223   -0.19453
 20 Mo   -0.00000    0.31602    1.68962
 21 O     0.48151   -0.47628   -0.03351
 22 O    -0.48151   -0.47628   -0.03351
 23 O     0.00000   -0.05319    0.31097
 24 O     0.00000   -0.00550    0.79229
 25 Mo    0.00000   -0.00237   -3.09703
 26 Mo    0.00000   -0.00171    2.34831
 27 O     2.48542   -0.00222   -0.42203
 28 O    -2.48542   -0.00222   -0.42203
 29 O    -0.00000    0.01205    2.28638
 30 O     0.00000   -0.01843   -3.00648
 31 Mo   -0.00000    0.23595   -0.07765
 32 Mo    0.00000   -0.03289   -0.25601
 33 O     2.61349   -0.01912   -0.24085
 34 O    -2.61349   -0.01912   -0.24085
 35 O    -0.00000    0.07026    2.25183
 36 O     0.00000   -0.00719   -0.11877
 37 Mo    0.00000   -0.05794    0.79085
 38 Mo    0.00000   -0.06742    0.14349
 39 O     0.01009    0.01176   -0.08867
 40 O    -0.01009    0.01176   -0.08867
 41 O    -0.00000    0.35977   -1.87580
 42 O    -0.00000    0.05533   -0.13559
 43 Mo   -0.00000    0.20393   -0.45864
 44 Mo   -0.00000    0.04749    2.64039
 45 O     0.98711    0.04926   -0.16555
 46 O    -0.98711    0.04926   -0.16555
 47 O     0.00000   -0.14669    0.30506
 48 O    -0.00000    0.00179    0.79611
 49 Mo   -0.00000    0.00665   -3.07931
 50 Mo    0.00000   -0.00011    2.33526
 51 O     2.47492    0.00048   -0.42258
 52 O    -2.47492    0.00048   -0.42258
 53 O     0.00000   -0.00280    2.29904
 54 O    -0.00000    0.01482   -3.00293
 55 Mo    0.00000   -0.01946    0.13145
 56 Mo   -0.00000    0.00396   -0.31394
 57 O     2.58970    0.01144   -0.24407
 58 O    -2.58970    0.01144   -0.24407
 59 O     0.00000   -0.08503    2.37361
 60 O     0.00000   -0.02419   -0.14186
 61 Mo    0.00000   -0.26298    0.56656
 62 Mo   -0.00000    0.06368    0.02838
 63 O     0.01486    0.03343   -0.04590
 64 O    -0.01486    0.03343   -0.04590
 65 O     0.00000   -0.02691   -0.04079
 66 O    -0.00000    0.00451   -0.11511
 67 Mo   -0.00000    0.10222   -0.37701
 68 Mo   -0.00000    0.13066    0.03419
 69 O     0.51166    0.58684   -0.16424
 70 O    -0.51166    0.58684   -0.16424
 71 O    -0.00000    0.14259    0.27171
 72 O    -0.00000    0.51739   -0.00219
 73 N     0.00000   -1.72062   -0.35665
 74 O     0.00000   -0.04135   -0.65861
 75 N    -0.00000    0.49654    0.35614

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.192423   25.585517    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.448783   24.430099    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.138415   25.596620    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.071285   24.411945    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:18:25  -3.07   +inf  -641.120689    3      1      
iter:   2  21:21:21  -3.70  -3.49  -641.188369    3      1      
iter:   3  21:24:17  -3.99  -2.80  -641.124903    3      1      
iter:   4  21:27:14  -4.37  -2.89  -641.123231    2      1      
iter:   5  21:30:10  -4.71  -3.64  -641.126970    3      1      
iter:   6  21:33:07  -5.04  -3.88  -641.124051    2      1      
iter:   7  21:36:03  -5.28  -4.14  -641.124345    2      1      
iter:   8  21:38:59  -5.37  -4.34  -641.126154    2      1      
iter:   9  21:41:56  -5.64  -4.07  -641.124292    2      1      
iter:  10  21:44:52  -6.11  -4.51  -641.124485    2      1      
iter:  11  21:47:49  -6.43  -4.65  -641.124838    2      1      
iter:  12  21:50:46  -6.73  -4.83  -641.124541    2      1      
iter:  13  21:53:43  -7.06  -4.77  -641.124414    2      1      
iter:  14  21:56:39  -7.36  -4.68  -641.124818    2      1      
iter:  15  21:59:36  -7.38  -4.92  -641.124800    2      1      
iter:  16  22:02:33  -7.42  -5.02  -641.124609    2      1      

Converged after 16 iterations.

Dipole moment: (-59.229427, -42.083691, -0.517314) |e|*Ang

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

Kinetic:       +237.506757
Potential:     -443.958832
External:        +0.000000
XC:            -447.358395
Entropy (-ST):   -1.409089
Local:          +13.390405
--------------------------
Free energy:   -641.829154
Extrapolated:  -641.124609

Fermi level: -5.35159

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.22858    0.05026
  0   322     -5.20113    0.04039
  0   323     -5.14060    0.02403
  0   324     -5.09351    0.01564

  1   321     -5.48117    0.34895
  1   322     -5.45412    0.32712
  1   323     -5.43814    0.31281
  1   324     -5.37682    0.25012



Forces in eV/Ang:
  0 O    -0.00000    0.00471    0.79136
  1 Mo    0.00000   -0.00503   -3.07522
  2 Mo    0.00000   -0.00022    2.35800
  3 O     2.48278    0.00299   -0.42117
  4 O    -2.48278    0.00299   -0.42117
  5 O     0.00000   -0.01271    2.29358
  6 O    -0.00000    0.00570   -3.04345
  7 Mo    0.00000   -0.20419   -0.13006
  8 Mo   -0.00000    0.04183   -0.27479
  9 O     2.59678    0.00359   -0.20907
 10 O    -2.59678    0.00359   -0.20907
 11 O     0.00000   -0.02504    2.08345
 12 O    -0.00000    0.03811   -0.08413
 13 Mo   -0.00000    0.34807    0.47420
 14 Mo    0.00000   -0.02695    0.03048
 15 O     0.00993   -0.02750   -0.03165
 16 O    -0.00993   -0.02750   -0.03165
 17 O     0.00000   -0.45097   -1.32353
 18 O     0.00000   -0.04340    0.02126
 19 Mo    0.00000   -0.26128   -0.19356
 20 Mo   -0.00000    0.26753    1.69779
 21 O     0.48686   -0.48128   -0.03948
 22 O    -0.48686   -0.48128   -0.03948
 23 O     0.00000   -0.05445    0.31182
 24 O     0.00000   -0.00552    0.79211
 25 Mo    0.00000   -0.00242   -3.09695
 26 Mo    0.00000   -0.00169    2.34866
 27 O     2.48554   -0.00221   -0.42199
 28 O    -2.48554   -0.00221   -0.42199
 29 O    -0.00000    0.01199    2.28644
 30 O     0.00000   -0.01851   -3.00605
 31 Mo   -0.00000    0.23610   -0.07747
 32 Mo    0.00000   -0.03276   -0.25572
 33 O     2.61325   -0.01909   -0.24088
 34 O    -2.61325   -0.01909   -0.24088
 35 O    -0.00000    0.07022    2.25195
 36 O     0.00000   -0.00591   -0.11898
 37 Mo    0.00000   -0.05842    0.78784
 38 Mo    0.00000   -0.06727    0.14241
 39 O     0.00997    0.01188   -0.08895
 40 O    -0.00997    0.01188   -0.08895
 41 O    -0.00000    0.34966   -1.86285
 42 O    -0.00000    0.05530   -0.13503
 43 Mo   -0.00000    0.20451   -0.45925
 44 Mo   -0.00000    0.07110    2.64838
 45 O     0.99007    0.05204   -0.16348
 46 O    -0.99007    0.05204   -0.16348
 47 O     0.00000   -0.14781    0.30771
 48 O    -0.00000    0.00181    0.79578
 49 Mo   -0.00000    0.00685   -3.07919
 50 Mo    0.00000   -0.00013    2.33570
 51 O     2.47505    0.00049   -0.42254
 52 O    -2.47505    0.00049   -0.42254
 53 O     0.00000   -0.00285    2.29957
 54 O    -0.00000    0.01483   -3.00266
 55 Mo    0.00000   -0.01941    0.13159
 56 Mo   -0.00000    0.00413   -0.31500
 57 O     2.58971    0.01151   -0.24401
 58 O    -2.58971    0.01151   -0.24401
 59 O     0.00000   -0.08505    2.37384
 60 O     0.00000   -0.02434   -0.13998
 61 Mo    0.00000   -0.26289    0.56469
 62 Mo   -0.00000    0.06333    0.02846
 63 O     0.01472    0.03345   -0.04608
 64 O    -0.01472    0.03345   -0.04608
 65 O     0.00000   -0.02899   -0.04194
 66 O     0.00000    0.00400   -0.11559
 67 Mo   -0.00000    0.10230   -0.38006
 68 Mo   -0.00000    0.13361    0.03304
 69 O     0.51182    0.58481   -0.16275
 70 O    -0.51182    0.58481   -0.16275
 71 O    -0.00000    0.14325    0.27376
 72 O    -0.00000    0.48706   -0.02191
 73 N     0.00000   -1.66606   -0.35108
 74 O    -0.00000    0.02375   -0.55606
 75 N    -0.00000    0.45073    0.22996

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.195292   25.583215    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.433561   24.425946    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.123750   25.595273    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.070418   24.413341    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:33:26  -2.86   +inf  -641.193133    3      1      
iter:   2  22:36:23  -2.73  -2.64  -643.041185    3      1      
iter:   3  22:39:20  -2.90  -2.00  -641.438871    3      1      
iter:   4  22:42:17  -3.51  -2.28  -641.168811    3      1      
iter:   5  22:45:14  -4.06  -3.03  -641.170082    3      1      
iter:   6  22:48:10  -4.47  -3.27  -641.154586    3      1      
iter:   7  22:51:06  -4.58  -3.64  -641.151683    2      1      
iter:   8  22:54:02  -4.66  -3.77  -641.154013    2      1      
iter:   9  22:56:58  -5.04  -3.77  -641.149831    2      1      
iter:  10  22:59:55  -5.12  -3.80  -641.149669    2      1      
iter:  11  23:02:51  -5.31  -3.91  -641.151564    2      1      
iter:  12  23:05:47  -5.63  -4.28  -641.151407    2      1      
iter:  13  23:08:44  -5.94  -4.38  -641.150964    2      1      
iter:  14  23:11:41  -6.23  -4.42  -641.152054    2      1      
iter:  15  23:14:37  -6.51  -4.35  -641.151220    2      1      
iter:  16  23:17:33  -6.74  -4.63  -641.150751    2      1      
iter:  17  23:20:30  -7.10  -4.38  -641.151083    2      1      
iter:  18  23:23:26  -7.11  -4.55  -641.151429    2      1      
iter:  19  23:26:23  -7.50  -4.84  -641.151103    2      1      

Converged after 19 iterations.

Dipole moment: (-59.229478, -42.084669, -0.509358) |e|*Ang

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

Kinetic:       +238.146756
Potential:     -444.467875
External:        +0.000000
XC:            -447.514685
Entropy (-ST):   -1.408725
Local:          +13.389064
--------------------------
Free energy:   -641.855466
Extrapolated:  -641.151103

Fermi level: -5.34380

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.22112    0.05039
  0   322     -5.19262    0.04015
  0   323     -5.13293    0.02406
  0   324     -5.08596    0.01568

  1   321     -5.47473    0.34995
  1   322     -5.44656    0.32731
  1   323     -5.43155    0.31391
  1   324     -5.36933    0.25043



Forces in eV/Ang:
  0 O    -0.00000    0.00478    0.79075
  1 Mo    0.00000   -0.00518   -3.07487
  2 Mo    0.00000   -0.00026    2.35827
  3 O     2.48320    0.00303   -0.42098
  4 O    -2.48320    0.00303   -0.42098
  5 O     0.00000   -0.01257    2.29357
  6 O    -0.00000    0.00554   -3.04339
  7 Mo    0.00000   -0.20410   -0.12967
  8 Mo   -0.00000    0.04134   -0.27397
  9 O     2.59728    0.00337   -0.20873
 10 O    -2.59728    0.00337   -0.20873
 11 O     0.00000   -0.02513    2.08339
 12 O    -0.00000    0.03581   -0.08442
 13 Mo   -0.00000    0.35285    0.48278
 14 Mo    0.00000   -0.02704    0.03206
 15 O     0.00961   -0.02773   -0.03269
 16 O    -0.00961   -0.02773   -0.03269
 17 O     0.00000   -0.42694   -1.34270
 18 O     0.00000   -0.04332    0.02006
 19 Mo    0.00000   -0.26026   -0.19522
 20 Mo   -0.00000    0.16450    1.68315
 21 O     0.50140   -0.49523   -0.05249
 22 O    -0.50140   -0.49523   -0.05249
 23 O     0.00000   -0.05719    0.31392
 24 O     0.00000   -0.00554    0.79164
 25 Mo    0.00000   -0.00259   -3.09658
 26 Mo    0.00000   -0.00167    2.34879
 27 O     2.48596   -0.00221   -0.42179
 28 O    -2.48596   -0.00221   -0.42179
 29 O    -0.00000    0.01191    2.28612
 30 O     0.00000   -0.01866   -3.00570
 31 Mo   -0.00000    0.23640   -0.07693
 32 Mo    0.00000   -0.03251   -0.25436
 33 O     2.61299   -0.01905   -0.24069
 34 O    -2.61299   -0.01905   -0.24069
 35 O    -0.00000    0.07014    2.25189
 36 O     0.00000   -0.00326   -0.12011
 37 Mo    0.00000   -0.05932    0.78654
 38 Mo    0.00000   -0.06718    0.14167
 39 O     0.00937    0.01217   -0.08909
 40 O    -0.00937    0.01217   -0.08909
 41 O    -0.00000    0.33516   -1.85359
 42 O    -0.00000    0.05521   -0.13355
 43 Mo   -0.00000    0.20605   -0.46271
 44 Mo   -0.00000    0.10730    2.66310
 45 O     0.99600    0.05695   -0.15468
 46 O    -0.99600    0.05695   -0.15468
 47 O     0.00000   -0.14876    0.31155
 48 O    -0.00000    0.00184    0.79501
 49 Mo   -0.00000    0.00718   -3.07872
 50 Mo    0.00000   -0.00015    2.33599
 51 O     2.47544    0.00049   -0.42233
 52 O    -2.47544    0.00049   -0.42233
 53 O     0.00000   -0.00295    2.30016
 54 O    -0.00000    0.01481   -3.00263
 55 Mo    0.00000   -0.01936    0.13194
 56 Mo   -0.00000    0.00451   -0.31619
 57 O     2.58981    0.01168   -0.24377
 58 O    -2.58981    0.01168   -0.24377
 59 O     0.00000   -0.08506    2.37380
 60 O     0.00000   -0.02383   -0.13789
 61 Mo    0.00000   -0.26439    0.56358
 62 Mo   -0.00000    0.06286    0.03051
 63 O     0.01483    0.03383   -0.04596
 64 O    -0.01483    0.03383   -0.04596
 65 O     0.00000   -0.03343   -0.04430
 66 O     0.00000    0.00289   -0.11724
 67 Mo   -0.00000    0.10303   -0.38664
 68 Mo   -0.00000    0.13772    0.02885
 69 O     0.51405    0.58428   -0.15835
 70 O    -0.51405    0.58428   -0.15835
 71 O    -0.00000    0.14348    0.27686
 72 O    -0.00000    0.40211    0.13547
 73 N     0.00000   -1.39280   -0.43106
 74 O    -0.00000    0.08530   -0.26756
 75 N    -0.00000    0.41237   -0.07964

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.203280   25.580896    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.415839   24.420332    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.107593   25.594945    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.071105   24.412605    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:54:23  -2.66   +inf  -641.200504    3      1      
iter:   2  23:57:20  -3.16  -2.98  -641.353893    3      1      
iter:   3  00:00:16  -3.55  -2.37  -641.191732    3      1      
iter:   4  00:03:13  -3.80  -3.08  -641.175563    3      1      
iter:   5  00:06:10  -4.16  -3.10  -641.183443    3      1      
iter:   6  00:09:06  -4.51  -3.60  -641.179457    2      1      
iter:   7  00:12:02  -4.78  -4.00  -641.182075    2      1      
iter:   8  00:14:59  -4.86  -3.75  -641.178067    2      1      
iter:   9  00:17:55  -5.10  -4.04  -641.178603    2      1      
iter:  10  00:20:52  -5.49  -4.21  -641.178342    2      1      
iter:  11  00:23:49  -5.72  -3.97  -641.180529    2      1      
iter:  12  00:26:46  -6.05  -4.09  -641.177793    2      1      
iter:  13  00:29:42  -6.24  -4.03  -641.179049    2      1      
iter:  14  00:32:39  -6.44  -4.65  -641.179357    2      1      
iter:  15  00:35:36  -6.72  -4.73  -641.178960    2      1      
iter:  16  00:38:32  -6.95  -4.67  -641.179679    2      1      
iter:  17  00:41:30  -7.22  -4.50  -641.179751    2      1      
iter:  18  00:44:27  -7.40  -4.48  -641.179526    2      1      
iter:  19  00:47:23  -7.53  -4.66  -641.179238    2      1      

Converged after 19 iterations.

Dipole moment: (-59.229479, -42.081984, -0.508881) |e|*Ang

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

Kinetic:       +238.636949
Potential:     -444.872795
External:        +0.000000
XC:            -447.626246
Entropy (-ST):   -1.406636
Local:          +13.386172
--------------------------
Free energy:   -641.882556
Extrapolated:  -641.179238

Fermi level: -5.34358

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.22036    0.05018
  0   322     -5.19161    0.03989
  0   323     -5.13246    0.02400
  0   324     -5.08551    0.01564

  1   321     -5.47469    0.35008
  1   322     -5.44602    0.32703
  1   323     -5.43365    0.31605
  1   324     -5.36867    0.24995



Forces in eV/Ang:
  0 O    -0.00000    0.00485    0.79151
  1 Mo    0.00000   -0.00542   -3.07463
  2 Mo    0.00000   -0.00030    2.35785
  3 O     2.48254    0.00305   -0.42113
  4 O    -2.48254    0.00305   -0.42113
  5 O     0.00000   -0.01240    2.29308
  6 O    -0.00000    0.00533   -3.04371
  7 Mo    0.00000   -0.20396   -0.13006
  8 Mo   -0.00000    0.04074   -0.27375
  9 O     2.59752    0.00317   -0.20897
 10 O    -2.59752    0.00317   -0.20897
 11 O     0.00000   -0.02509    2.08359
 12 O    -0.00000    0.03296   -0.08578
 13 Mo   -0.00000    0.35848    0.49255
 14 Mo    0.00000   -0.02745    0.03247
 15 O     0.00938   -0.02784   -0.03367
 16 O    -0.00938   -0.02784   -0.03367
 17 O     0.00000   -0.39409   -1.36764
 18 O     0.00000   -0.04344    0.01956
 19 Mo    0.00000   -0.25948   -0.19490
 20 Mo   -0.00000    0.01645    1.65587
 21 O     0.51785   -0.50691   -0.07228
 22 O    -0.51785   -0.50691   -0.07228
 23 O     0.00000   -0.06018    0.31322
 24 O     0.00000   -0.00556    0.79259
 25 Mo    0.00000   -0.00280   -3.09632
 26 Mo    0.00000   -0.00167    2.34821
 27 O     2.48529   -0.00221   -0.42192
 28 O    -2.48529   -0.00221   -0.42192
 29 O    -0.00000    0.01185    2.28530
 30 O     0.00000   -0.01874   -3.00572
 31 Mo   -0.00000    0.23670   -0.07711
 32 Mo    0.00000   -0.03217   -0.25326
 33 O     2.61222   -0.01905   -0.24111
 34 O    -2.61222   -0.01905   -0.24111
 35 O    -0.00000    0.07001    2.25230
 36 O     0.00000    0.00040   -0.12263
 37 Mo    0.00000   -0.06083    0.78489
 38 Mo    0.00000   -0.06730    0.14029
 39 O     0.00934    0.01249   -0.08930
 40 O    -0.00934    0.01249   -0.08930
 41 O    -0.00000    0.31503   -1.85338
 42 O    -0.00000    0.05456   -0.13216
 43 Mo   -0.00000    0.21035   -0.46276
 44 Mo   -0.00000    0.16088    2.65725
 45 O     1.00073    0.05905   -0.14979
 46 O    -1.00073    0.05905   -0.14979
 47 O     0.00000   -0.14966    0.31154
 48 O    -0.00000    0.00188    0.79554
 49 Mo   -0.00000    0.00762   -3.07836
 50 Mo    0.00000   -0.00017    2.33560
 51 O     2.47479    0.00050   -0.42248
 52 O    -2.47479    0.00050   -0.42248
 53 O     0.00000   -0.00307    2.30041
 54 O    -0.00000    0.01473   -3.00303
 55 Mo    0.00000   -0.01930    0.13160
 56 Mo   -0.00000    0.00487   -0.31827
 57 O     2.58956    0.01189   -0.24402
 58 O    -2.58956    0.01189   -0.24402
 59 O     0.00000   -0.08518    2.37407
 60 O     0.00000   -0.02337   -0.13585
 61 Mo    0.00000   -0.26661    0.56322
 62 Mo   -0.00000    0.06288    0.03197
 63 O     0.01491    0.03399   -0.04582
 64 O    -0.01491    0.03399   -0.04582
 65 O     0.00000   -0.03784   -0.04707
 66 O     0.00000    0.00246   -0.11954
 67 Mo   -0.00000    0.10044   -0.39071
 68 Mo   -0.00000    0.14611    0.02688
 69 O     0.51964    0.58726   -0.16394
 70 O    -0.51964    0.58726   -0.16394
 71 O    -0.00000    0.14456    0.27743
 72 O    -0.00000    0.28413    0.21771
 73 N     0.00000   -1.22311   -0.43047
 74 O    -0.00000    0.09883   -0.25645
 75 N    -0.00000    0.30171   -0.04034

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.212757   25.578871    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.397988   24.414632    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.091553   25.593571    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.071615   24.412987    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:13:15  -2.63   +inf  -641.250728    3      1      
iter:   2  01:16:12  -2.55  -2.59  -644.079991    4      1      
iter:   3  01:19:09  -2.81  -1.90  -641.307386    3      1      
iter:   4  01:22:06  -3.41  -2.49  -641.235661    3      1      
iter:   5  01:25:02  -3.99  -2.93  -641.219184    3      1      
iter:   6  01:27:59  -4.22  -3.29  -641.203982    3      1      
iter:   7  01:30:56  -4.44  -3.66  -641.202753    2      1      
iter:   8  01:33:53  -4.61  -3.81  -641.204443    2      1      
iter:   9  01:36:49  -4.79  -3.75  -641.196939    2      1      
iter:  10  01:39:46  -5.03  -3.38  -641.201303    2      1      
iter:  11  01:42:43  -5.36  -4.13  -641.201120    2      1      
iter:  12  01:45:40  -5.66  -4.04  -641.201739    2      1      
iter:  13  01:48:36  -5.91  -4.29  -641.200998    2      1      
iter:  14  01:51:33  -6.11  -4.23  -641.202280    2      1      
iter:  15  01:54:29  -6.44  -4.43  -641.201455    2      1      
iter:  16  01:57:25  -6.68  -4.56  -641.201282    2      1      
iter:  17  02:00:22  -6.80  -4.48  -641.201845    2      1      
iter:  18  02:03:19  -7.20  -4.69  -641.201490    2      1      
iter:  19  02:06:15  -7.35  -4.63  -641.201744    2      1      
iter:  20  02:09:12  -7.49  -5.14  -641.202005    2      1      

Converged after 20 iterations.

Dipole moment: (-59.229479, -42.077952, -0.505228) |e|*Ang

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

Kinetic:       +239.226204
Potential:     -445.353800
External:        +0.000000
XC:            -447.756894
Entropy (-ST):   -1.405079
Local:          +13.385025
--------------------------
Free energy:   -641.904545
Extrapolated:  -641.202005

Fermi level: -5.34023

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.21680    0.05009
  0   322     -5.18732    0.03958
  0   323     -5.12896    0.02397
  0   324     -5.08200    0.01562

  1   321     -5.47108    0.34989
  1   322     -5.44251    0.32690
  1   323     -5.43155    0.31717
  1   324     -5.36515    0.24977



Forces in eV/Ang:
  0 O    -0.00000    0.00496    0.79222
  1 Mo    0.00000   -0.00561   -3.07516
  2 Mo    0.00000   -0.00035    2.35803
  3 O     2.48199    0.00308   -0.42127
  4 O    -2.48199    0.00308   -0.42127
  5 O     0.00000   -0.01217    2.29200
  6 O    -0.00000    0.00511   -3.04445
  7 Mo    0.00000   -0.20379   -0.13103
  8 Mo   -0.00000    0.04013   -0.27368
  9 O     2.59769    0.00296   -0.20936
 10 O    -2.59769    0.00296   -0.20936
 11 O     0.00000   -0.02503    2.08287
 12 O    -0.00000    0.03005   -0.08727
 13 Mo   -0.00000    0.36344    0.50051
 14 Mo    0.00000   -0.02772    0.03245
 15 O     0.00913   -0.02797   -0.03528
 16 O    -0.00913   -0.02797   -0.03528
 17 O     0.00000   -0.35919   -1.39383
 18 O     0.00000   -0.04316    0.01815
 19 Mo    0.00000   -0.25918   -0.19491
 20 Mo    0.00000   -0.13329    1.62570
 21 O     0.53587   -0.52111   -0.09087
 22 O    -0.53587   -0.52111   -0.09087
 23 O     0.00000   -0.06270    0.31340
 24 O     0.00000   -0.00559    0.79354
 25 Mo    0.00000   -0.00313   -3.09685
 26 Mo    0.00000   -0.00165    2.34822
 27 O     2.48475   -0.00220   -0.42207
 28 O    -2.48475   -0.00220   -0.42207
 29 O    -0.00000    0.01176    2.28377
 30 O     0.00000   -0.01885   -3.00614
 31 Mo   -0.00000    0.23700   -0.07785
 32 Mo    0.00000   -0.03187   -0.25218
 33 O     2.61138   -0.01902   -0.24171
 34 O    -2.61138   -0.01902   -0.24171
 35 O    -0.00000    0.06982    2.25170
 36 O     0.00000    0.00367   -0.12515
 37 Mo    0.00000   -0.06167    0.78081
 38 Mo    0.00000   -0.06738    0.13820
 39 O     0.00913    0.01289   -0.08989
 40 O    -0.00913    0.01289   -0.08989
 41 O    -0.00000    0.29542   -1.84645
 42 O    -0.00000    0.05421   -0.13028
 43 Mo   -0.00000    0.21317   -0.46323
 44 Mo   -0.00000    0.21097    2.65579
 45 O     1.00536    0.06288   -0.14279
 46 O    -1.00536    0.06288   -0.14279
 47 O     0.00000   -0.15093    0.31314
 48 O    -0.00000    0.00190    0.79605
 49 Mo   -0.00000    0.00814   -3.07878
 50 Mo    0.00000   -0.00018    2.33582
 51 O     2.47423    0.00050   -0.42262
 52 O    -2.47423    0.00050   -0.42262
 53 O     0.00000   -0.00323    2.30010
 54 O    -0.00000    0.01468   -3.00381
 55 Mo    0.00000   -0.01927    0.13061
 56 Mo   -0.00000    0.00531   -0.32083
 57 O     2.58925    0.01211   -0.24447
 58 O    -2.58925    0.01211   -0.24447
 59 O     0.00000   -0.08524    2.37333
 60 O     0.00000   -0.02229   -0.13344
 61 Mo    0.00000   -0.26882    0.56153
 62 Mo   -0.00000    0.06266    0.03311
 63 O     0.01521    0.03416   -0.04603
 64 O    -0.01521    0.03416   -0.04603
 65 O     0.00000   -0.04308   -0.05104
 66 O     0.00000    0.00128   -0.12163
 67 Mo   -0.00000    0.10016   -0.39682
 68 Mo   -0.00000    0.15237    0.02414
 69 O     0.52513    0.58862   -0.16560
 70 O    -0.52513    0.58862   -0.16560
 71 O    -0.00000    0.14513    0.27913
 72 O    -0.00000    0.13050    0.28781
 73 N     0.00000   -0.97829   -0.45457
 74 O    -0.00000    0.13175   -0.14182
 75 N    -0.00000    0.22114   -0.20115

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.223000   25.578050    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.381912   24.408544    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.076840   25.593048    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.072361   24.411727    ( 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  02:35:46  -2.67   +inf  -641.245295    3      1      
iter:   2  02:38:40  -2.65  -2.64  -643.698882    3      1      
iter:   3  02:41:34  -3.00  -1.93  -641.227697    3      1      
iter:   4  02:44:28  -3.70  -3.26  -641.237626    3      1      
iter:   5  02:47:22  -4.00  -3.18  -641.226487    2      1      
iter:   6  02:50:16  -4.24  -3.44  -641.218970    3      1      
iter:   7  02:53:10  -4.55  -3.91  -641.218307    2      1      
iter:   8  02:56:04  -4.70  -4.01  -641.217979    2      1      
iter:   9  02:58:58  -4.96  -4.15  -641.217715    1      1      
iter:  10  03:01:53  -5.32  -4.34  -641.218552    2      1      
iter:  11  03:04:47  -5.56  -4.16  -641.216371    2      1      
iter:  12  03:07:41  -5.98  -4.14  -641.217411    2      1      
iter:  13  03:10:35  -6.28  -4.43  -641.217627    2      1      
iter:  14  03:13:29  -6.46  -4.53  -641.217537    2      1      
iter:  15  03:16:23  -6.58  -4.72  -641.217430    2      1      
iter:  16  03:19:17  -6.82  -4.84  -641.217833    2      1      
iter:  17  03:22:11  -7.04  -4.60  -641.217396    2      1      
iter:  18  03:25:06  -7.35  -4.93  -641.217458    2      1      
iter:  19  03:28:00  -7.54  -4.97  -641.217376    2      1      

Converged after 19 iterations.

Dipole moment: (-59.229573, -42.070542, -0.512163) |e|*Ang

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

Kinetic:       +239.338127
Potential:     -445.449488
External:        +0.000000
XC:            -447.782286
Entropy (-ST):   -1.404315
Local:          +13.378429
--------------------------
Free energy:   -641.919533
Extrapolated:  -641.217376

Fermi level: -5.34628

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.22346    0.05033
  0   322     -5.19226    0.03922
  0   323     -5.13505    0.02398
  0   324     -5.08786    0.01559

  1   321     -5.47665    0.34954
  1   322     -5.44874    0.32705
  1   323     -5.43794    0.31749
  1   324     -5.37172    0.25033



Forces in eV/Ang:
  0 O    -0.00000    0.00503    0.79166
  1 Mo    0.00000   -0.00579   -3.07376
  2 Mo    0.00000   -0.00040    2.35969
  3 O     2.48356    0.00310   -0.42064
  4 O    -2.48356    0.00310   -0.42064
  5 O     0.00000   -0.01201    2.29298
  6 O    -0.00000    0.00493   -3.04278
  7 Mo    0.00000   -0.20360   -0.13002
  8 Mo   -0.00000    0.03956   -0.27223
  9 O     2.59806    0.00277   -0.20883
 10 O    -2.59806    0.00277   -0.20883
 11 O     0.00000   -0.02507    2.08269
 12 O    -0.00000    0.02724   -0.08776
 13 Mo   -0.00000    0.36855    0.50965
 14 Mo    0.00000   -0.02813    0.03310
 15 O     0.00851   -0.02814   -0.03650
 16 O    -0.00851   -0.02814   -0.03650
 17 O     0.00000   -0.32621   -1.42400
 18 O     0.00000   -0.04320    0.01766
 19 Mo    0.00000   -0.25779   -0.19309
 20 Mo    0.00000   -0.27793    1.58871
 21 O     0.55118   -0.53391   -0.11235
 22 O    -0.55118   -0.53391   -0.11235
 23 O     0.00000   -0.06532    0.30845
 24 O     0.00000   -0.00559    0.79321
 25 Mo    0.00000   -0.00346   -3.09544
 26 Mo    0.00000   -0.00162    2.34972
 27 O     2.48630   -0.00219   -0.42144
 28 O    -2.48630   -0.00219   -0.42144
 29 O    -0.00000    0.01171    2.28429
 30 O     0.00000   -0.01908   -3.00421
 31 Mo   -0.00000    0.23723   -0.07660
 32 Mo    0.00000   -0.03163   -0.24984
 33 O     2.61076   -0.01902   -0.24141
 34 O    -2.61076   -0.01902   -0.24141
 35 O    -0.00000    0.06973    2.25171
 36 O     0.00000    0.00696   -0.12715
 37 Mo    0.00000   -0.06215    0.77739
 38 Mo    0.00000   -0.06724    0.13800
 39 O     0.00851    0.01307   -0.09040
 40 O    -0.00851    0.01307   -0.09040
 41 O    -0.00000    0.27744   -1.85189
 42 O    -0.00000    0.05382   -0.13022
 43 Mo   -0.00000    0.21493   -0.46060
 44 Mo   -0.00000    0.26269    2.64983
 45 O     1.00714    0.06497   -0.13431
 46 O    -1.00714    0.06497   -0.13431
 47 O     0.00000   -0.14990    0.31151
 48 O    -0.00000    0.00192    0.79531
 49 Mo   -0.00000    0.00864   -3.07735
 50 Mo    0.00000   -0.00021    2.33744
 51 O     2.47581    0.00051   -0.42199
 52 O    -2.47581    0.00051   -0.42199
 53 O     0.00000   -0.00336    2.30174
 54 O    -0.00000    0.01475   -3.00221
 55 Mo    0.00000   -0.01923    0.13169
 56 Mo   -0.00000    0.00574   -0.32167
 57 O     2.58918    0.01231   -0.24400
 58 O    -2.58918    0.01231   -0.24400
 59 O     0.00000   -0.08531    2.37331
 60 O     0.00000   -0.02135   -0.13092
 61 Mo    0.00000   -0.27134    0.56251
 62 Mo   -0.00000    0.06242    0.03564
 63 O     0.01445    0.03455   -0.04653
 64 O    -0.01445    0.03455   -0.04653
 65 O     0.00000   -0.04744   -0.05355
 66 O     0.00000    0.00054   -0.12444
 67 Mo   -0.00000    0.09904   -0.39599
 68 Mo   -0.00000    0.15779    0.02133
 69 O     0.52724    0.59184   -0.16893
 70 O    -0.52724    0.59184   -0.16893
 71 O    -0.00000    0.14422    0.27736
 72 O    -0.00000    0.02555    0.18603
 73 N     0.00000   -0.74883   -0.22012
 74 O    -0.00000    0.14398   -0.22170
 75 N    -0.00000    0.12733   -0.10703

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.233219   25.577344    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.368166   24.404092    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.062848   25.591590    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.072839   24.411401    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:49:32  -2.75   +inf  -641.233078    3      1      
iter:   2  03:52:27  -3.26  -2.98  -641.276905    3      1      
iter:   3  03:55:21  -3.64  -2.74  -641.219400    3      1      
iter:   4  03:58:16  -4.06  -3.23  -641.225406    2      1      
iter:   5  04:01:10  -4.38  -3.72  -641.225992    2      1      
iter:   6  04:04:04  -4.62  -3.95  -641.223548    2      1      
iter:   7  04:06:58  -4.87  -3.87  -641.228415    2      1      
iter:   8  04:09:52  -4.99  -3.70  -641.222867    2      1      
iter:   9  04:12:47  -5.32  -3.83  -641.224267    2      1      
iter:  10  04:15:41  -5.71  -4.28  -641.224108    2      1      
iter:  11  04:18:34  -6.06  -4.21  -641.224412    2      1      
iter:  12  04:21:29  -6.22  -4.41  -641.224981    2      1      
iter:  13  04:24:23  -6.78  -4.81  -641.224604    2      1      
iter:  14  04:27:16  -6.99  -4.65  -641.224779    2      1      
iter:  15  04:30:10  -7.16  -4.83  -641.224652    2      1      
iter:  16  04:33:04  -7.10  -4.73  -641.224920    2      1      
iter:  17  04:35:58  -7.46  -4.76  -641.224723    2      1      

Converged after 17 iterations.

Dipole moment: (-59.229617, -42.064962, -0.513014) |e|*Ang

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

Kinetic:       +239.609984
Potential:     -445.672815
External:        +0.000000
XC:            -447.840768
Entropy (-ST):   -1.403583
Local:          +13.380667
--------------------------
Free energy:   -641.926514
Extrapolated:  -641.224723

Fermi level: -5.34719

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.22438    0.05034
  0   322     -5.19233    0.03895
  0   323     -5.13594    0.02398
  0   324     -5.08917    0.01565

  1   321     -5.47743    0.34944
  1   322     -5.44984    0.32722
  1   323     -5.43890    0.31754
  1   324     -5.37264    0.25035



Forces in eV/Ang:
  0 O    -0.00000    0.00514    0.79140
  1 Mo    0.00000   -0.00596   -3.07450
  2 Mo    0.00000   -0.00046    2.35881
  3 O     2.48343    0.00312   -0.42085
  4 O    -2.48343    0.00312   -0.42085
  5 O     0.00000   -0.01182    2.29325
  6 O    -0.00000    0.00475   -3.04346
  7 Mo    0.00000   -0.20351   -0.13013
  8 Mo   -0.00000    0.03902   -0.27206
  9 O     2.59886    0.00257   -0.20874
 10 O    -2.59886    0.00257   -0.20874
 11 O     0.00000   -0.02506    2.08303
 12 O    -0.00000    0.02488   -0.08784
 13 Mo   -0.00000    0.37188    0.51653
 14 Mo    0.00000   -0.02850    0.03460
 15 O     0.00849   -0.02814   -0.03679
 16 O    -0.00849   -0.02814   -0.03679
 17 O     0.00000   -0.29693   -1.44351
 18 O     0.00000   -0.04288    0.01772
 19 Mo    0.00000   -0.25657   -0.19166
 20 Mo    0.00000   -0.40549    1.55856
 21 O     0.56444   -0.54406   -0.12791
 22 O    -0.56444   -0.54406   -0.12791
 23 O     0.00000   -0.06701    0.30627
 24 O     0.00000   -0.00561    0.79318
 25 Mo    0.00000   -0.00378   -3.09621
 26 Mo    0.00000   -0.00159    2.34871
 27 O     2.48618   -0.00218   -0.42165
 28 O    -2.48618   -0.00218   -0.42165
 29 O    -0.00000    0.01165    2.28418
 30 O     0.00000   -0.01917   -3.00466
 31 Mo   -0.00000    0.23746   -0.07653
 32 Mo    0.00000   -0.03137   -0.24877
 33 O     2.61075   -0.01900   -0.24152
 34 O    -2.61075   -0.01900   -0.24152
 35 O    -0.00000    0.06967    2.25229
 36 O    -0.00000    0.00951   -0.12822
 37 Mo    0.00000   -0.06220    0.77416
 38 Mo    0.00000   -0.06702    0.13762
 39 O     0.00860    0.01321   -0.08992
 40 O    -0.00860    0.01321   -0.08992
 41 O    -0.00000    0.26094   -1.84914
 42 O    -0.00000    0.05334   -0.12924
 43 Mo   -0.00000    0.21580   -0.45831
 44 Mo   -0.00000    0.30675    2.63808
 45 O     1.00866    0.06659   -0.12802
 46 O    -1.00866    0.06659   -0.12802
 47 O     0.00000   -0.15051    0.31264
 48 O    -0.00000    0.00192    0.79489
 49 Mo   -0.00000    0.00913   -3.07804
 50 Mo    0.00000   -0.00022    2.33658
 51 O     2.47569    0.00052   -0.42220
 52 O    -2.47569    0.00052   -0.42220
 53 O     0.00000   -0.00349    2.30266
 54 O    -0.00000    0.01472   -3.00292
 55 Mo    0.00000   -0.01919    0.13166
 56 Mo   -0.00000    0.00612   -0.32363
 57 O     2.58960    0.01250   -0.24395
 58 O    -2.58960    0.01250   -0.24395
 59 O     0.00000   -0.08539    2.37368
 60 O     0.00000   -0.02033   -0.12782
 61 Mo    0.00000   -0.27313    0.56323
 62 Mo   -0.00000    0.06205    0.03785
 63 O     0.01458    0.03473   -0.04605
 64 O    -0.01458    0.03473   -0.04605
 65 O     0.00000   -0.05125   -0.05605
 66 O     0.00000   -0.00019   -0.12652
 67 Mo   -0.00000    0.09867   -0.39774
 68 Mo   -0.00000    0.16314    0.01877
 69 O     0.52975    0.59335   -0.17031
 70 O    -0.52975    0.59335   -0.17031
 71 O    -0.00000    0.14437    0.27788
 72 O     0.00000   -0.01837    0.12391
 73 N     0.00000   -0.55310   -0.10227
 74 O    -0.00000    0.20697   -0.15360
 75 N    -0.00000    0.05334   -0.15560

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.244413   25.577806    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.356210   24.399850    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.049717   25.591508    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.072725   24.410148    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:06:16  -2.78   +inf  -641.316067    3      1      
iter:   2  05:09:10  -2.82  -2.72  -643.220429    4      1      
iter:   3  05:12:04  -3.11  -1.90  -641.269792    3      1      
iter:   4  05:14:58  -3.77  -2.92  -641.242789    3      1      
iter:   5  05:17:53  -4.22  -3.27  -641.235597    3      1      
iter:   6  05:20:47  -4.58  -3.47  -641.226861    2      1      
iter:   7  05:23:41  -4.83  -3.91  -641.228115    2      1      
iter:   8  05:26:34  -5.14  -3.95  -641.227147    2      1      
iter:   9  05:29:28  -5.24  -4.18  -641.227768    2      1      
iter:  10  05:32:22  -5.33  -4.11  -641.230082    2      1      
iter:  11  05:35:15  -5.91  -3.78  -641.227249    2      1      
iter:  12  05:38:09  -6.11  -4.40  -641.227437    2      1      
iter:  13  05:41:03  -6.23  -4.46  -641.227450    2      1      
iter:  14  05:43:57  -6.47  -4.51  -641.226711    2      1      
iter:  15  05:46:52  -6.86  -4.58  -641.226926    2      1      
iter:  16  05:49:45  -7.20  -4.69  -641.227394    2      1      
iter:  17  05:52:39  -7.27  -4.62  -641.227383    2      1      
iter:  18  05:55:33  -7.12  -4.72  -641.227103    2      1      
iter:  19  05:58:27  -7.53  -5.21  -641.227238    2      1      

Converged after 19 iterations.

Dipole moment: (-59.229670, -42.057757, -0.520324) |e|*Ang

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

Kinetic:       +239.491131
Potential:     -445.591507
External:        +0.000000
XC:            -447.808216
Entropy (-ST):   -1.402058
Local:          +13.382383
--------------------------
Free energy:   -641.928268
Extrapolated:  -641.227238

Fermi level: -5.35460

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.23135    0.05016
  0   322     -5.19900    0.03871
  0   323     -5.14309    0.02392
  0   324     -5.09638    0.01562

  1   321     -5.48471    0.34934
  1   322     -5.45695    0.32696
  1   323     -5.44652    0.31772
  1   324     -5.37970    0.24996



Forces in eV/Ang:
  0 O    -0.00000    0.00521    0.79252
  1 Mo    0.00000   -0.00607   -3.07578
  2 Mo    0.00000   -0.00053    2.35784
  3 O     2.48250    0.00315   -0.42136
  4 O    -2.48250    0.00315   -0.42136
  5 O     0.00000   -0.01160    2.29185
  6 O    -0.00000    0.00463   -3.04402
  7 Mo    0.00000   -0.20341   -0.13036
  8 Mo   -0.00000    0.03850   -0.27151
  9 O     2.59898    0.00243   -0.20892
 10 O    -2.59898    0.00243   -0.20892
 11 O     0.00000   -0.02495    2.08321
 12 O    -0.00000    0.02280   -0.08849
 13 Mo   -0.00000    0.37427    0.52009
 14 Mo    0.00000   -0.02913    0.03412
 15 O     0.00838   -0.02820   -0.03790
 16 O    -0.00838   -0.02820   -0.03790
 17 O     0.00000   -0.27009   -1.46271
 18 O     0.00000   -0.04268    0.01782
 19 Mo    0.00000   -0.25678   -0.18941
 20 Mo    0.00000   -0.52120    1.53021
 21 O     0.57737   -0.55350   -0.14270
 22 O    -0.57737   -0.55350   -0.14270
 23 O     0.00000   -0.06858    0.30164
 24 O     0.00000   -0.00561    0.79452
 25 Mo    0.00000   -0.00414   -3.09751
 26 Mo    0.00000   -0.00155    2.34767
 27 O     2.48525   -0.00218   -0.42215
 28 O    -2.48525   -0.00218   -0.42215
 29 O    -0.00000    0.01158    2.28241
 30 O     0.00000   -0.01919   -3.00506
 31 Mo   -0.00000    0.23767   -0.07667
 32 Mo    0.00000   -0.03113   -0.24726
 33 O     2.61009   -0.01899   -0.24190
 34 O    -2.61009   -0.01899   -0.24190
 35 O    -0.00000    0.06950    2.25260
 36 O    -0.00000    0.01147   -0.12975
 37 Mo    0.00000   -0.06169    0.76945
 38 Mo    0.00000   -0.06690    0.13608
 39 O     0.00882    0.01350   -0.09049
 40 O    -0.00882    0.01350   -0.09049
 41 O    -0.00000    0.24699   -1.85348
 42 O    -0.00000    0.05302   -0.12777
 43 Mo   -0.00000    0.21744   -0.45417
 44 Mo   -0.00000    0.34200    2.63292
 45 O     1.00989    0.06659   -0.12518
 46 O    -1.00989    0.06659   -0.12518
 47 O     0.00000   -0.14928    0.30897
 48 O    -0.00000    0.00192    0.79588
 49 Mo   -0.00000    0.00958   -3.07926
 50 Mo    0.00000   -0.00023    2.33563
 51 O     2.47476    0.00052   -0.42270
 52 O    -2.47476    0.00052   -0.42270
 53 O     0.00000   -0.00364    2.30182
 54 O    -0.00000    0.01464   -3.00354
 55 Mo    0.00000   -0.01919    0.13137
 56 Mo   -0.00000    0.00650   -0.32507
 57 O     2.58935    0.01265   -0.24424
 58 O    -2.58935    0.01265   -0.24424
 59 O     0.00000   -0.08542    2.37384
 60 O     0.00000   -0.01889   -0.12531
 61 Mo    0.00000   -0.27480    0.56235
 62 Mo   -0.00000    0.06209    0.03826
 63 O     0.01488    0.03476   -0.04639
 64 O    -0.01488    0.03476   -0.04639
 65 O     0.00000   -0.05490   -0.05913
 66 O     0.00000   -0.00070   -0.12762
 67 Mo   -0.00000    0.09692   -0.39566
 68 Mo   -0.00000    0.16651    0.01957
 69 O     0.53209    0.59578   -0.17369
 70 O    -0.53209    0.59578   -0.17369
 71 O    -0.00000    0.14381    0.27518
 72 O     0.00000   -0.07032   -0.09877
 73 N     0.00000   -0.37705    0.19298
 74 O    -0.00000    0.28201   -0.26587
 75 N     0.00000    0.00656   -0.01288

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.254007   25.577426    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.344792   24.396361    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.037209   25.590803    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.072549   24.409419    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:23:02  -2.88   +inf  -641.220776    3      1      
iter:   2  06:25:56  -3.18  -2.98  -641.858713    3      1      
iter:   3  06:28:50  -3.55  -2.24  -641.232373    3      1      
iter:   4  06:31:45  -4.10  -3.51  -641.232565    2      1      
iter:   5  06:34:39  -4.36  -3.48  -641.227804    2      1      
iter:   6  06:37:33  -4.62  -3.78  -641.225292    2      1      
iter:   7  06:40:27  -5.00  -4.12  -641.227999    2      1      
iter:   8  06:43:20  -5.07  -3.87  -641.225950    2      1      
iter:   9  06:46:14  -5.17  -4.24  -641.222693    2      1      
iter:  10  06:49:08  -5.68  -3.76  -641.225676    2      1      
iter:  11  06:52:02  -5.94  -4.31  -641.225806    2      1      
iter:  12  06:54:56  -6.27  -4.27  -641.225661    2      1      
iter:  13  06:57:50  -6.41  -4.48  -641.225085    2      1      
iter:  14  07:00:43  -6.58  -4.76  -641.225577    2      1      
iter:  15  07:03:37  -6.86  -4.58  -641.225224    2      1      
iter:  16  07:06:31  -7.26  -4.90  -641.225266    2      1      
iter:  17  07:09:25  -7.20  -5.01  -641.225561    2      1      
iter:  18  07:12:19  -7.56  -4.64  -641.225290    2      1      

Converged after 18 iterations.

Dipole moment: (-59.229718, -42.053913, -0.523920) |e|*Ang

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

Kinetic:       +239.534265
Potential:     -445.625643
External:        +0.000000
XC:            -447.812366
Entropy (-ST):   -1.401488
Local:          +13.379198
--------------------------
Free energy:   -641.926034
Extrapolated:  -641.225290

Fermi level: -5.35788

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.23482    0.05024
  0   322     -5.20139    0.03843
  0   323     -5.14636    0.02392
  0   324     -5.09953    0.01560

  1   321     -5.48776    0.34917
  1   322     -5.46024    0.32697
  1   323     -5.44933    0.31730
  1   324     -5.38308    0.25008



Forces in eV/Ang:
  0 O    -0.00000    0.00528    0.79219
  1 Mo    0.00000   -0.00620   -3.07520
  2 Mo    0.00000   -0.00056    2.35862
  3 O     2.48287    0.00315   -0.42093
  4 O    -2.48287    0.00315   -0.42093
  5 O     0.00000   -0.01142    2.29258
  6 O    -0.00000    0.00452   -3.04356
  7 Mo    0.00000   -0.20327   -0.13040
  8 Mo   -0.00000    0.03810   -0.27170
  9 O     2.59930    0.00233   -0.20863
 10 O    -2.59930    0.00233   -0.20863
 11 O     0.00000   -0.02493    2.08297
 12 O    -0.00000    0.02098   -0.08851
 13 Mo   -0.00000    0.37643    0.52428
 14 Mo    0.00000   -0.02941    0.03392
 15 O     0.00816   -0.02809   -0.03827
 16 O    -0.00816   -0.02809   -0.03827
 17 O     0.00000   -0.24511   -1.47913
 18 O     0.00000   -0.04226    0.01718
 19 Mo    0.00000   -0.25617   -0.18832
 20 Mo    0.00000   -0.63178    1.50009
 21 O     0.58854   -0.56093   -0.15791
 22 O    -0.58854   -0.56093   -0.15791
 23 O     0.00000   -0.06960    0.29945
 24 O     0.00000   -0.00562    0.79438
 25 Mo    0.00000   -0.00444   -3.09693
 26 Mo    0.00000   -0.00155    2.34837
 27 O     2.48562   -0.00216   -0.42173
 28 O    -2.48562   -0.00216   -0.42173
 29 O    -0.00000    0.01151    2.28272
 30 O     0.00000   -0.01934   -3.00446
 31 Mo   -0.00000    0.23781   -0.07661
 32 Mo    0.00000   -0.03098   -0.24659
 33 O     2.60971   -0.01901   -0.24184
 34 O    -2.60971   -0.01901   -0.24184
 35 O    -0.00000    0.06945    2.25249
 36 O    -0.00000    0.01331   -0.13076
 37 Mo    0.00000   -0.06103    0.76373
 38 Mo    0.00000   -0.06674    0.13555
 39 O     0.00866    0.01346   -0.09027
 40 O    -0.00866    0.01346   -0.09027
 41 O    -0.00000    0.23380   -1.85409
 42 O    -0.00000    0.05281   -0.12751
 43 Mo   -0.00000    0.21795   -0.45146
 44 Mo   -0.00000    0.37942    2.62262
 45 O     1.01034    0.06634   -0.12025
 46 O    -1.01034    0.06634   -0.12025
 47 O     0.00000   -0.14889    0.30866
 48 O    -0.00000    0.00192    0.79543
 49 Mo   -0.00000    0.01001   -3.07870
 50 Mo    0.00000   -0.00023    2.33642
 51 O     2.47516    0.00053   -0.42226
 52 O    -2.47516    0.00053   -0.42226
 53 O     0.00000   -0.00375    2.30299
 54 O    -0.00000    0.01469   -3.00313
 55 Mo    0.00000   -0.01919    0.13141
 56 Mo   -0.00000    0.00682   -0.32690
 57 O     2.58937    0.01278   -0.24398
 58 O    -2.58937    0.01278   -0.24398
 59 O     0.00000   -0.08549    2.37364
 60 O     0.00000   -0.01776   -0.12270
 61 Mo    0.00000   -0.27592    0.56253
 62 Mo   -0.00000    0.06187    0.03959
 63 O     0.01458    0.03489   -0.04632
 64 O    -0.01458    0.03489   -0.04632
 65 O     0.00000   -0.05786   -0.06204
 66 O     0.00000   -0.00170   -0.12981
 67 Mo   -0.00000    0.09589   -0.39514
 68 Mo   -0.00000    0.17044    0.01883
 69 O     0.53315    0.59763   -0.17596
 70 O    -0.53315    0.59763   -0.17596
 71 O    -0.00000    0.14373    0.27508
 72 O     0.00000   -0.13407   -0.21418
 73 N     0.00000   -0.19881    0.36584
 74 O    -0.00000    0.30095   -0.28349
 75 N     0.00000   -0.06545    0.03445

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.263393   25.577102    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.334557   24.393749    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.025506   25.590111    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.071921   24.408973    ( 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  07:45:44  -2.95   +inf  -641.216202    3      1      
iter:   2  07:48:38  -3.49  -3.31  -641.349179    3      1      
iter:   3  07:51:32  -3.84  -2.62  -641.219112    3      1      
iter:   4  07:54:26  -4.22  -3.30  -641.224049    3      1      
iter:   5  07:57:20  -4.55  -3.72  -641.221874    2      1      
iter:   6  08:00:14  -4.79  -3.97  -641.219789    2      1      
iter:   7  08:03:07  -5.03  -3.96  -641.222760    2      1      
iter:   8  08:06:01  -5.19  -3.95  -641.220511    2      1      
iter:   9  08:08:55  -5.54  -4.49  -641.220752    2      1      
iter:  10  08:11:49  -5.91  -4.48  -641.220387    2      1      
iter:  11  08:14:44  -6.25  -4.47  -641.220685    2      1      
iter:  12  08:17:37  -6.53  -4.83  -641.220023    2      1      
iter:  13  08:20:31  -6.71  -4.41  -641.220833    2      1      
iter:  14  08:23:25  -7.08  -4.81  -641.220588    2      1      
iter:  15  08:26:20  -7.24  -5.08  -641.220687    2      1      
iter:  16  08:29:14  -7.54  -5.30  -641.220744    2      1      

Converged after 16 iterations.

Dipole moment: (-59.229736, -42.051548, -0.525760) |e|*Ang

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

Kinetic:       +239.595261
Potential:     -445.676836
External:        +0.000000
XC:            -447.819065
Entropy (-ST):   -1.400900
Local:          +13.380346
--------------------------
Free energy:   -641.921194
Extrapolated:  -641.220744

Fermi level: -5.35967

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.23652    0.05021
  0   322     -5.20241    0.03819
  0   323     -5.14810    0.02391
  0   324     -5.10136    0.01561

  1   321     -5.48949    0.34913
  1   322     -5.46201    0.32695
  1   323     -5.45060    0.31683
  1   324     -5.38481    0.25002



Forces in eV/Ang:
  0 O    -0.00000    0.00536    0.79238
  1 Mo    0.00000   -0.00629   -3.07530
  2 Mo    0.00000   -0.00061    2.35854
  3 O     2.48266    0.00317   -0.42092
  4 O    -2.48266    0.00317   -0.42092
  5 O     0.00000   -0.01124    2.29250
  6 O    -0.00000    0.00441   -3.04390
  7 Mo    0.00000   -0.20315   -0.13074
  8 Mo   -0.00000    0.03769   -0.27208
  9 O     2.59969    0.00227   -0.20892
 10 O    -2.59969    0.00227   -0.20892
 11 O     0.00000   -0.02485    2.08287
 12 O    -0.00000    0.01947   -0.08852
 13 Mo   -0.00000    0.37768    0.52663
 14 Mo    0.00000   -0.02989    0.03364
 15 O     0.00799   -0.02801   -0.03894
 16 O    -0.00799   -0.02801   -0.03894
 17 O     0.00000   -0.22288   -1.48935
 18 O     0.00000   -0.04187    0.01720
 19 Mo    0.00000   -0.25597   -0.18799
 20 Mo    0.00000   -0.73100    1.47614
 21 O     0.59800   -0.56691   -0.16884
 22 O    -0.59800   -0.56691   -0.16884
 23 O     0.00000   -0.06999    0.29822
 24 O     0.00000   -0.00561    0.79477
 25 Mo    0.00000   -0.00477   -3.09704
 26 Mo    0.00000   -0.00152    2.34824
 27 O     2.48541   -0.00215   -0.42172
 28 O    -2.48541   -0.00215   -0.42172
 29 O    -0.00000    0.01145    2.28226
 30 O     0.00000   -0.01938   -3.00470
 31 Mo   -0.00000    0.23795   -0.07688
 32 Mo    0.00000   -0.03079   -0.24599
 33 O     2.60947   -0.01902   -0.24230
 34 O    -2.60947   -0.01902   -0.24230
 35 O    -0.00000    0.06939    2.25253
 36 O    -0.00000    0.01485   -0.13164
 37 Mo    0.00000   -0.06045    0.75848
 38 Mo    0.00000   -0.06649    0.13415
 39 O     0.00883    0.01354   -0.09046
 40 O    -0.00883    0.01354   -0.09046
 41 O    -0.00000    0.22238   -1.85278
 42 O    -0.00000    0.05247   -0.12650
 43 Mo   -0.00000    0.21814   -0.44875
 44 Mo   -0.00000    0.40587    2.61471
 45 O     1.01011    0.06528   -0.11704
 46 O    -1.01011    0.06528   -0.11704
 47 O     0.00000   -0.14897    0.30841
 48 O    -0.00000    0.00190    0.79552
 49 Mo   -0.00000    0.01041   -3.07881
 50 Mo    0.00000   -0.00023    2.33635
 51 O     2.47496    0.00052   -0.42226
 52 O    -2.47496    0.00052   -0.42226
 53 O     0.00000   -0.00388    2.30331
 54 O    -0.00000    0.01464   -3.00354
 55 Mo    0.00000   -0.01922    0.13111
 56 Mo   -0.00000    0.00713   -0.32872
 57 O     2.58946    0.01288   -0.24431
 58 O    -2.58946    0.01288   -0.24431
 59 O     0.00000   -0.08556    2.37351
 60 O     0.00000   -0.01661   -0.12022
 61 Mo    0.00000   -0.27671    0.56164
 62 Mo   -0.00000    0.06174    0.04014
 63 O     0.01470    0.03490   -0.04658
 64 O    -0.01470    0.03490   -0.04658
 65 O     0.00000   -0.06056   -0.06480
 66 O     0.00000   -0.00240   -0.13115
 67 Mo   -0.00000    0.09514   -0.39567
 68 Mo   -0.00000    0.17490    0.01815
 69 O     0.53409    0.59863   -0.17730
 70 O    -0.53409    0.59863   -0.17730
 71 O    -0.00000    0.14390    0.27504
 72 O     0.00000   -0.21503   -0.27166
 73 N     0.00000   -0.08375    0.50260
 74 O    -0.00000    0.33755   -0.27484
 75 N     0.00000   -0.11355    0.06849

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.271198   25.577862    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.325789   24.391447    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.015623   25.590397    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.071267   24.408051    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:59:17  -3.06   +inf  -641.223476    3      1      
iter:   2  09:02:11  -3.67  -3.43  -641.212262    3      1      
iter:   3  09:05:05  -3.86  -2.93  -641.309986    3      1      
iter:   4  09:07:59  -4.20  -2.69  -641.219991    2      1      
iter:   5  09:10:53  -4.55  -3.47  -641.213909    3      1      
iter:   6  09:13:48  -4.95  -4.08  -641.213536    2      1      
iter:   7  09:16:42  -5.16  -4.16  -641.211545    2      1      
iter:   8  09:19:36  -5.25  -3.77  -641.215010    2      1      
iter:   9  09:22:30  -5.47  -4.17  -641.214072    2      1      
iter:  10  09:25:24  -5.83  -4.48  -641.214746    2      1      
iter:  11  09:28:19  -6.14  -4.16  -641.212639    2      1      
iter:  12  09:31:13  -6.40  -4.14  -641.214582    2      1      
iter:  13  09:34:07  -6.72  -4.32  -641.214149    2      1      
iter:  14  09:37:01  -6.86  -4.58  -641.213865    2      1      
iter:  15  09:39:55  -6.94  -4.92  -641.213941    2      1      
iter:  16  09:42:50  -7.18  -4.82  -641.213519    2      1      
iter:  17  09:45:45  -7.57  -4.73  -641.213617    2      1      

Converged after 17 iterations.

Dipole moment: (-59.229803, -42.048748, -0.532776) |e|*Ang

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

Kinetic:       +239.338559
Potential:     -445.469056
External:        +0.000000
XC:            -447.758629
Entropy (-ST):   -1.400915
Local:          +13.375966
--------------------------
Free energy:   -641.914075
Extrapolated:  -641.213617

Fermi level: -5.36615

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.24337    0.05035
  0   322     -5.20818    0.03796
  0   323     -5.15466    0.02392
  0   324     -5.10811    0.01565

  1   321     -5.49584    0.34902
  1   322     -5.46877    0.32719
  1   323     -5.45625    0.31607
  1   324     -5.39158    0.25033



Forces in eV/Ang:
  0 O    -0.00000    0.00542    0.79231
  1 Mo    0.00000   -0.00636   -3.07546
  2 Mo    0.00000   -0.00065    2.35864
  3 O     2.48321    0.00318   -0.42097
  4 O    -2.48321    0.00318   -0.42097
  5 O     0.00000   -0.01112    2.29278
  6 O    -0.00000    0.00434   -3.04401
  7 Mo    0.00000   -0.20304   -0.13017
  8 Mo   -0.00000    0.03734   -0.27168
  9 O     2.60033    0.00219   -0.20858
 10 O    -2.60033    0.00219   -0.20858
 11 O     0.00000   -0.02483    2.08315
 12 O    -0.00000    0.01823   -0.08778
 13 Mo   -0.00000    0.37872    0.53043
 14 Mo    0.00000   -0.03037    0.03476
 15 O     0.00790   -0.02801   -0.03871
 16 O    -0.00790   -0.02801   -0.03871
 17 O     0.00000   -0.20452   -1.49949
 18 O     0.00000   -0.04171    0.01760
 19 Mo    0.00000   -0.25582   -0.18656
 20 Mo    0.00000   -0.81193    1.45700
 21 O     0.60690   -0.57245   -0.18139
 22 O    -0.60690   -0.57245   -0.18139
 23 O     0.00000   -0.07073    0.29414
 24 O     0.00000   -0.00561    0.79488
 25 Mo    0.00000   -0.00506   -3.09721
 26 Mo    0.00000   -0.00150    2.34829
 27 O     2.48596   -0.00215   -0.42177
 28 O    -2.48596   -0.00215   -0.42177
 29 O    -0.00000    0.01142    2.28218
 30 O     0.00000   -0.01948   -3.00469
 31 Mo   -0.00000    0.23802   -0.07626
 32 Mo    0.00000   -0.03067   -0.24479
 33 O     2.60960   -0.01904   -0.24215
 34 O    -2.60960   -0.01904   -0.24215
 35 O    -0.00000    0.06932    2.25297
 36 O    -0.00000    0.01614   -0.13191
 37 Mo    0.00000   -0.05947    0.75418
 38 Mo    0.00000   -0.06643    0.13484
 39 O     0.00883    0.01355   -0.08992
 40 O    -0.00883    0.01355   -0.08992
 41 O    -0.00000    0.21352   -1.85572
 42 O    -0.00000    0.05203   -0.12619
 43 Mo   -0.00000    0.21834   -0.44495
 44 Mo   -0.00000    0.43016    2.61104
 45 O     1.00866    0.06390   -0.11261
 46 O    -1.00866    0.06390   -0.11261
 47 O     0.00000   -0.14704    0.30570
 48 O    -0.00000    0.00189    0.79537
 49 Mo   -0.00000    0.01077   -3.07899
 50 Mo    0.00000   -0.00024    2.33644
 51 O     2.47552    0.00053   -0.42229
 52 O    -2.47552    0.00053   -0.42229
 53 O     0.00000   -0.00399    2.30390
 54 O    -0.00000    0.01465   -3.00366
 55 Mo    0.00000   -0.01919    0.13165
 56 Mo   -0.00000    0.00741   -0.32944
 57 O     2.58986    0.01298   -0.24403
 58 O    -2.58986    0.01298   -0.24403
 59 O     0.00000   -0.08558    2.37381
 60 O     0.00000   -0.01569   -0.11765
 61 Mo    0.00000   -0.27725    0.56254
 62 Mo   -0.00000    0.06190    0.04238
 63 O     0.01466    0.03504   -0.04627
 64 O    -0.01466    0.03504   -0.04627
 65 O     0.00000   -0.06253   -0.06628
 66 O     0.00000   -0.00269   -0.13264
 67 Mo   -0.00000    0.09410   -0.39143
 68 Mo   -0.00000    0.17638    0.01783
 69 O     0.53279    0.60013   -0.17765
 70 O    -0.53279    0.60013   -0.17765
 71 O    -0.00000    0.14262    0.27326
 72 O     0.00000   -0.28789   -0.39423
 73 N    -0.00000    0.07663    0.70809
 74 O    -0.00000    0.33629   -0.38720
 75 N     0.00000   -0.16073    0.21237

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.276370   25.578711    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.319060   24.390609    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.008273   25.590041    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.070487   24.407924    ( 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  10:15:43  -3.35   +inf  -641.277765    3      1      
iter:   2  10:18:37  -3.02  -2.78  -642.708399    4      1      
iter:   3  10:21:31  -3.34  -1.95  -641.218923    3      1      
iter:   4  10:24:25  -4.01  -3.34  -641.217525    3      1      
iter:   5  10:27:19  -4.44  -3.44  -641.216035    3      1      
iter:   6  10:30:13  -4.94  -3.49  -641.207613    2      1      
iter:   7  10:33:07  -5.21  -4.06  -641.207512    2      1      
iter:   8  10:36:01  -5.41  -4.18  -641.208645    2      1      
iter:   9  10:38:55  -5.55  -4.26  -641.208816    2      1      
iter:  10  10:41:49  -5.81  -4.21  -641.208877    2      1      
iter:  11  10:44:43  -6.16  -4.13  -641.208498    2      1      
iter:  12  10:47:37  -6.52  -4.45  -641.207741    2      1      
iter:  13  10:50:31  -6.80  -4.66  -641.208402    2      1      
iter:  14  10:53:25  -6.90  -4.55  -641.208105    2      1      
iter:  15  10:56:19  -7.18  -4.96  -641.207858    2      1      
iter:  16  10:59:13  -7.49  -4.95  -641.208107    2      1      

Converged after 16 iterations.

Dipole moment: (-59.229807, -42.048534, -0.533850) |e|*Ang

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

Kinetic:       +239.253977
Potential:     -445.405375
External:        +0.000000
XC:            -447.735651
Entropy (-ST):   -1.400177
Local:          +13.379029
--------------------------
Free energy:   -641.908196
Extrapolated:  -641.208107

Fermi level: -5.36759

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.24430    0.05015
  0   322     -5.20920    0.03783
  0   323     -5.15595    0.02389
  0   324     -5.10945    0.01563

  1   321     -5.49734    0.34907
  1   322     -5.46995    0.32697
  1   323     -5.45746    0.31586
  1   324     -5.39268    0.24995



Forces in eV/Ang:
  0 O    -0.00000    0.00548    0.79273
  1 Mo    0.00000   -0.00641   -3.07631
  2 Mo    0.00000   -0.00069    2.35769
  3 O     2.48197    0.00320   -0.42121
  4 O    -2.48197    0.00320   -0.42121
  5 O     0.00000   -0.01097    2.29240
  6 O    -0.00000    0.00430   -3.04492
  7 Mo    0.00000   -0.20302   -0.13068
  8 Mo   -0.00000    0.03706   -0.27236
  9 O     2.60040    0.00216   -0.20868
 10 O    -2.60040    0.00216   -0.20868
 11 O     0.00000   -0.02475    2.08335
 12 O    -0.00000    0.01733   -0.08794
 13 Mo   -0.00000    0.37849    0.53050
 14 Mo    0.00000   -0.03068    0.03421
 15 O     0.00794   -0.02783   -0.03890
 16 O    -0.00794   -0.02783   -0.03890
 17 O     0.00000   -0.19098   -1.49993
 18 O     0.00000   -0.04137    0.01768
 19 Mo    0.00000   -0.25595   -0.18586
 20 Mo    0.00000   -0.87065    1.45190
 21 O     0.61379   -0.57558   -0.18986
 22 O    -0.61379   -0.57558   -0.18986
 23 O     0.00000   -0.07077    0.29401
 24 O     0.00000   -0.00560    0.79542
 25 Mo    0.00000   -0.00528   -3.09807
 26 Mo    0.00000   -0.00147    2.34732
 27 O     2.48473   -0.00214   -0.42200
 28 O    -2.48473   -0.00214   -0.42200
 29 O    -0.00000    0.01136    2.28155
 30 O     0.00000   -0.01947   -3.00563
 31 Mo   -0.00000    0.23811   -0.07675
 32 Mo    0.00000   -0.03054   -0.24484
 33 O     2.60933   -0.01906   -0.24238
 34 O    -2.60933   -0.01906   -0.24238
 35 O    -0.00000    0.06931    2.25330
 36 O    -0.00000    0.01676   -0.13240
 37 Mo    0.00000   -0.05822    0.74930
 38 Mo    0.00000   -0.06613    0.13322
 39 O     0.00905    0.01359   -0.08973
 40 O    -0.00905    0.01359   -0.08973
 41 O    -0.00000    0.20699   -1.85263
 42 O    -0.00000    0.05186   -0.12504
 43 Mo   -0.00000    0.21798   -0.44217
 44 Mo   -0.00000    0.44341    2.60605
 45 O     1.00693    0.06196   -0.11116
 46 O    -1.00693    0.06196   -0.11116
 47 O     0.00000   -0.14699    0.30600
 48 O    -0.00000    0.00187    0.79573
 49 Mo   -0.00000    0.01104   -3.07984
 50 Mo    0.00000   -0.00024    2.33553
 51 O     2.47429    0.00052   -0.42253
 52 O    -2.47429    0.00052   -0.42253
 53 O     0.00000   -0.00408    2.30372
 54 O    -0.00000    0.01457   -3.00465
 55 Mo    0.00000   -0.01918    0.13114
 56 Mo   -0.00000    0.00761   -0.33090
 57 O     2.58974    0.01304   -0.24420
 58 O    -2.58974    0.01304   -0.24420
 59 O     0.00000   -0.08565    2.37396
 60 O     0.00000   -0.01464   -0.11620
 61 Mo    0.00000   -0.27740    0.56127
 62 Mo   -0.00000    0.06168    0.04179
 63 O     0.01489    0.03491   -0.04614
 64 O    -0.01489    0.03491   -0.04614
 65 O     0.00000   -0.06418   -0.06832
 66 O     0.00000   -0.00319   -0.13298
 67 Mo   -0.00000    0.09354   -0.39064
 68 Mo   -0.00000    0.17801    0.01745
 69 O     0.53320    0.60058   -0.17842
 70 O    -0.53320    0.60058   -0.17842
 71 O    -0.00000    0.14288    0.27411
 72 O     0.00000   -0.33370   -0.47026
 73 N    -0.00000    0.19848    0.78919
 74 O    -0.00000    0.36603   -0.40761
 75 N     0.00000   -0.17678    0.23918

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.278068   25.578830    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.313907   24.390051    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.003275   25.589515    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.069521   24.407182    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:29:14  -3.75   +inf  -641.200300    2      1      
iter:   2  11:32:08  -3.51  -3.05  -641.713175    3      1      
iter:   3  11:35:02  -3.83  -2.29  -641.212342    3      1      
iter:   4  11:37:56  -4.44  -3.42  -641.209495    2      1      
iter:   5  11:40:51  -4.83  -3.61  -641.207138    2      1      
iter:   6  11:43:45  -4.97  -3.79  -641.204116    2      1      
iter:   7  11:46:38  -5.48  -4.49  -641.204951    2      1      
iter:   8  11:49:33  -5.62  -4.31  -641.204095    2      1      
iter:   9  11:52:27  -5.81  -4.78  -641.203731    2      1      
iter:  10  11:55:21  -6.25  -4.49  -641.204197    2      1      
iter:  11  11:58:15  -6.64  -4.74  -641.204461    2      1      
iter:  12  12:01:09  -6.84  -4.72  -641.204181    2      1      
iter:  13  12:04:03  -7.06  -5.05  -641.204174    2      1      
iter:  14  12:06:57  -7.27  -5.20  -641.204420    2      1      
iter:  15  12:09:51  -7.60  -4.84  -641.204217    2      1      

Converged after 15 iterations.

Dipole moment: (-59.229829, -42.050898, -0.535501) |e|*Ang

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

Kinetic:       +239.234540
Potential:     -445.390851
External:        +0.000000
XC:            -447.727554
Entropy (-ST):   -1.400195
Local:          +13.379746
--------------------------
Free energy:   -641.904314
Extrapolated:  -641.204217

Fermi level: -5.36914

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.24604    0.05022
  0   322     -5.21041    0.03773
  0   323     -5.15756    0.02390
  0   324     -5.11112    0.01565

  1   321     -5.49885    0.34904
  1   322     -5.47161    0.32706
  1   323     -5.45857    0.31546
  1   324     -5.39424    0.24997



Forces in eV/Ang:
  0 O    -0.00000    0.00550    0.79270
  1 Mo    0.00000   -0.00639   -3.07650
  2 Mo    0.00000   -0.00072    2.35807
  3 O     2.48261    0.00320   -0.42119
  4 O    -2.48261    0.00320   -0.42119
  5 O     0.00000   -0.01092    2.29258
  6 O    -0.00000    0.00422   -3.04441
  7 Mo    0.00000   -0.20291   -0.13060
  8 Mo   -0.00000    0.03695   -0.27271
  9 O     2.60072    0.00214   -0.20875
 10 O    -2.60072    0.00214   -0.20875
 11 O     0.00000   -0.02473    2.08356
 12 O    -0.00000    0.01697   -0.08709
 13 Mo   -0.00000    0.37855    0.53115
 14 Mo    0.00000   -0.03085    0.03374
 15 O     0.00793   -0.02781   -0.03925
 16 O    -0.00793   -0.02781   -0.03925
 17 O     0.00000   -0.18250   -1.50151
 18 O     0.00000   -0.04126    0.01738
 19 Mo    0.00000   -0.25608   -0.18618
 20 Mo    0.00000   -0.91332    1.44879
 21 O     0.61761   -0.57747   -0.19401
 22 O    -0.61761   -0.57747   -0.19401
 23 O     0.00000   -0.07089    0.29318
 24 O     0.00000   -0.00558    0.79550
 25 Mo    0.00000   -0.00546   -3.09828
 26 Mo    0.00000   -0.00150    2.34766
 27 O     2.48537   -0.00214   -0.42199
 28 O    -2.48537   -0.00214   -0.42199
 29 O    -0.00000    0.01138    2.28148
 30 O     0.00000   -0.01952   -3.00500
 31 Mo   -0.00000    0.23817   -0.07662
 32 Mo    0.00000   -0.03053   -0.24456
 33 O     2.60941   -0.01909   -0.24251
 34 O    -2.60941   -0.01909   -0.24251
 35 O    -0.00000    0.06925    2.25361
 36 O    -0.00000    0.01728   -0.13218
 37 Mo    0.00000   -0.05727    0.74674
 38 Mo    0.00000   -0.06615    0.13292
 39 O     0.00917    0.01356   -0.08996
 40 O    -0.00917    0.01356   -0.08996
 41 O    -0.00000    0.20348   -1.85604
 42 O    -0.00000    0.05173   -0.12472
 43 Mo   -0.00000    0.21815   -0.44075
 44 Mo   -0.00000    0.45035    2.59807
 45 O     1.00665    0.05999   -0.10971
 46 O    -1.00665    0.05999   -0.10971
 47 O     0.00000   -0.14656    0.30528
 48 O    -0.00000    0.00186    0.79571
 49 Mo   -0.00000    0.01119   -3.08004
 50 Mo    0.00000   -0.00021    2.33589
 51 O     2.47494    0.00053   -0.42252
 52 O    -2.47494    0.00053   -0.42252
 53 O     0.00000   -0.00415    2.30399
 54 O    -0.00000    0.01463   -3.00411
 55 Mo    0.00000   -0.01924    0.13133
 56 Mo   -0.00000    0.00775   -0.33168
 57 O     2.58992    0.01309   -0.24425
 58 O    -2.58992    0.01309   -0.24425
 59 O     0.00000   -0.08565    2.37417
 60 O     0.00000   -0.01410   -0.11466
 61 Mo    0.00000   -0.27780    0.56138
 62 Mo   -0.00000    0.06177    0.04256
 63 O     0.01485    0.03496   -0.04645
 64 O    -0.01485    0.03496   -0.04645
 65 O     0.00000   -0.06522   -0.06924
 66 O     0.00000   -0.00361   -0.13381
 67 Mo   -0.00000    0.09289   -0.38988
 68 Mo   -0.00000    0.18056    0.01792
 69 O     0.53250    0.60124   -0.17836
 70 O    -0.53250    0.60124   -0.17836
 71 O    -0.00000    0.14267    0.27360
 72 O     0.00000   -0.36031   -0.49717
 73 N    -0.00000    0.28453    0.80819
 74 O    -0.00000    0.38261   -0.44991
 75 N     0.00000   -0.18928    0.29107

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.386471   17.532072    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020285   19.011659    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.378543   19.012866    ( 0.0000,  0.0000,  0.0000)
  15 O      1.498396   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479207   -0.014582   19.019186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.392046   20.544020    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.365628   20.936878    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.166987   22.544907    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.415219   22.546050    ( 0.0000,  0.0000,  0.0000)
  21 O      4.980877    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  22 O      1.996726    0.001675   22.501786    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.398192   24.021843    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.148658   17.525103    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.777128   19.058049    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.211044   19.152901    ( 0.0000,  0.0000,  0.0000)
  39 O      1.492977    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484626    2.773879   19.023268    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.141057   20.576868    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.188879   21.086398    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.588945   22.516759    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.098845   22.520038    ( 0.0000,  0.0000,  0.0000)
  45 O      5.005538    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  46 O      1.972065    2.754597   22.432706    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134060   23.851054    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.913965   17.531973    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.508763   19.008536    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.859360   19.133213    ( 0.0000,  0.0000,  0.0000)
  63 O      1.535777    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.441826    5.529784   19.054047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925086   20.532274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.872668   21.110450    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.566502   22.808213    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.950403   22.363178    ( 0.0000,  0.0000,  0.0000)
  69 O      4.944606    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  70 O      2.032997    5.576447   22.622918    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957535   23.924853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    1.278098   25.578842    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.310513   24.390242    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.000121   25.588608    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.068305   24.406780    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:45:38  -4.21   +inf  -641.196976    2      1      
iter:   2  12:48:32  -4.08  -3.33  -641.373931    3      1      
iter:   3  12:51:26  -4.24  -2.55  -641.198078    3      1      
iter:   4  12:54:20  -5.18  -3.38  -641.202761    2      1      
iter:   5  12:57:14  -5.62  -4.23  -641.202954    2      1      
iter:   6  13:00:08  -5.85  -4.49  -641.202341    2      1      
iter:   7  13:03:02  -6.06  -4.54  -641.202179    2      1      
iter:   8  13:05:56  -6.31  -4.47  -641.203356    2      1      
