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

User:   hao@node503.cluster
Date:   Thu May  6 11:06:52 2021
Arch:   x86_64
Pid:    21271
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: 147.12 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                      
                 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    1.416047   25.576905    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.445718   24.402690    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.646816   25.510452    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.283382   24.384483    ( 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  -777.255286    3      1      
iter:   2  11:13:41  +0.14  -0.93  -732.327127    37     1      
iter:   3  11:16:35  +0.47  -0.99  -650.827269    38     1      
iter:   4  11:19:30  +0.02  -1.28  -704.424098    4      1      
iter:   5  11:22:25  -0.37  -1.15  -661.986964    36     1      
iter:   6  11:25:19  -0.63  -1.30  -646.504389    3      1      
iter:   7  11:28:15  -1.00  -1.39  -643.899169    36     1      
iter:   8  11:31:09  -1.37  -1.44  -643.120885    3      1      
iter:   9  11:34:04  -1.43  -1.46  -642.055832    4      1      
iter:  10  11:36:59  -1.80  -1.53  -641.775133    4      1      
iter:  11  11:39:54  -1.64  -1.55  -644.347460    3      1      
iter:  12  11:42:48  -1.43  -1.64  -644.732955    35     1      
iter:  13  11:45:42  -1.82  -1.69  -641.631326    3      1      
iter:  14  11:48:37  -2.11  -2.09  -641.613185    3      1      
iter:  15  11:51:31  -2.50  -2.19  -641.501254    4      1      
iter:  16  11:54:25  -2.93  -2.18  -641.429096    3      1      
iter:  17  11:57:20  -2.73  -2.23  -641.289387    3      1      
iter:  18  12:00:14  -2.77  -2.40  -641.310417    3      1      
iter:  19  12:03:09  -3.06  -2.36  -641.252821    2      1      
iter:  20  12:06:03  -3.44  -2.45  -641.222943    3      1      
iter:  21  12:08:58  -3.79  -2.63  -641.254122    3      1      
iter:  22  12:11:53  -3.51  -2.52  -641.224734    3      1      
iter:  23  12:14:47  -3.69  -2.98  -641.245950    3      1      
iter:  24  12:17:42  -4.32  -3.03  -641.227194    3      1      
iter:  25  12:20:36  -4.50  -3.19  -641.232640    2      1      
iter:  26  12:23:31  -4.90  -3.35  -641.228735    2      1      
iter:  27  12:26:25  -4.75  -3.33  -641.236119    3      1      
iter:  28  12:29:20  -5.01  -3.40  -641.232569    2      1      
iter:  29  12:32:15  -5.17  -3.69  -641.233203    2      1      
iter:  30  12:35:09  -5.63  -3.77  -641.235181    2      1      
iter:  31  12:38:03  -5.71  -3.61  -641.230561    2      1      
iter:  32  12:40:58  -5.72  -3.82  -641.231571    2      1      
iter:  33  12:43:52  -5.99  -4.02  -641.231802    2      1      
iter:  34  12:46:47  -6.26  -4.09  -641.232731    2      1      
iter:  35  12:49:41  -6.58  -4.11  -641.232464    2      1      
iter:  36  12:52:35  -6.50  -4.18  -641.231142    2      1      
iter:  37  12:55:29  -6.62  -4.11  -641.232465    2      1      
iter:  38  12:58:23  -7.14  -4.35  -641.231703    2      1      
iter:  39  13:01:18  -7.25  -4.42  -641.231737    2      1      
iter:  40  13:04:12  -7.29  -4.49  -641.231822    2      1      
iter:  41  13:07:07  -7.28  -4.62  -641.232163    2      1      
iter:  42  13:10:01  -7.68  -4.78  -641.232100    2      1      

Converged after 42 iterations.

Dipole moment: (-59.229795, -41.974130, -0.539416) |e|*Ang

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

Kinetic:       +241.055678
Potential:     -446.856789
External:        +0.000000
XC:            -448.116123
Entropy (-ST):   -1.394215
Local:          +13.382242
--------------------------
Free energy:   -641.929208
Extrapolated:  -641.232100

Fermi level: -5.37287

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.24961    0.05016
  0   322     -5.22490    0.04122
  0   323     -5.15989    0.02361
  0   324     -5.11498    0.01567

  1   321     -5.50059    0.34754
  1   322     -5.47689    0.32840
  1   323     -5.47527    0.32700
  1   324     -5.39767    0.24964



Forces in eV/Ang:
  0 O    -0.00000    0.00487    0.79194
  1 Mo    0.00000   -0.00391   -3.07547
  2 Mo    0.00000    0.00002    2.35928
  3 O     2.48211    0.00303   -0.42067
  4 O    -2.48211    0.00303   -0.42067
  5 O     0.00000   -0.01264    2.29166
  6 O    -0.00000    0.00404   -3.04592
  7 Mo    0.00000   -0.20341   -0.13164
  8 Mo   -0.00000    0.03823   -0.26930
  9 O     2.60017    0.00282   -0.21015
 10 O    -2.60017    0.00282   -0.21015
 11 O     0.00000   -0.02542    2.07953
 12 O    -0.00000    0.02409   -0.09456
 13 Mo   -0.00000    0.35836    0.52318
 14 Mo    0.00000   -0.02552    0.03769
 15 O     0.00678   -0.02935   -0.03743
 16 O    -0.00678   -0.02935   -0.03743
 17 O     0.00000   -0.26892   -1.49689
 18 O     0.00000   -0.04011    0.01915
 19 Mo    0.00000   -0.24706   -0.17293
 20 Mo    0.00000   -0.34009    1.53477
 21 O     0.54380   -0.52578   -0.11121
 22 O    -0.54380   -0.52578   -0.11121
 23 O     0.00000   -0.07624    0.30211
 24 O     0.00000   -0.00549    0.79437
 25 Mo    0.00000   -0.00426   -3.09689
 26 Mo    0.00000   -0.00169    2.34948
 27 O     2.48498   -0.00238   -0.42156
 28 O    -2.48498   -0.00238   -0.42156
 29 O    -0.00000    0.01266    2.28173
 30 O     0.00000   -0.01911   -3.00715
 31 Mo   -0.00000    0.23768   -0.07550
 32 Mo    0.00000   -0.03292   -0.24509
 33 O     2.61029   -0.01873   -0.24210
 34 O    -2.61029   -0.01873   -0.24210
 35 O    -0.00000    0.06973    2.25191
 36 O    -0.00000    0.00979   -0.13448
 37 Mo    0.00000   -0.07261    0.81756
 38 Mo    0.00000   -0.07053    0.13958
 39 O     0.00382    0.01295   -0.09056
 40 O    -0.00382    0.01295   -0.09056
 41 O    -0.00000    0.36711   -1.97430
 42 O    -0.00000    0.05453   -0.13116
 43 Mo   -0.00000    0.22927   -0.45163
 44 Mo   -0.00000    0.22802    2.49556
 45 O     0.94938    0.07291   -0.07714
 46 O    -0.94938    0.07291   -0.07714
 47 O     0.00000   -0.15444    0.30528
 48 O    -0.00000    0.00177    0.79656
 49 Mo   -0.00000    0.00832   -3.07897
 50 Mo    0.00000   -0.00013    2.33695
 51 O     2.47433    0.00061   -0.42215
 52 O    -2.47433    0.00061   -0.42215
 53 O     0.00000   -0.00374    2.29910
 54 O    -0.00000    0.01513   -3.00572
 55 Mo    0.00000   -0.01970    0.13133
 56 Mo   -0.00000    0.00553   -0.31565
 57 O     2.58865    0.01368   -0.24507
 58 O    -2.58865    0.01368   -0.24507
 59 O     0.00000   -0.08527    2.37372
 60 O     0.00000   -0.00814   -0.15027
 61 Mo    0.00000   -0.30006    0.60668
 62 Mo   -0.00000    0.06203    0.04616
 63 O     0.01184    0.03840   -0.04750
 64 O    -0.01184    0.03840   -0.04750
 65 O     0.00000   -0.03433   -0.05327
 66 O    -0.00000    0.00250   -0.13583
 67 Mo   -0.00000    0.12283   -0.38756
 68 Mo   -0.00000    0.12703    0.02798
 69 O     0.64813    0.68920   -0.29369
 70 O    -0.64813    0.68920   -0.29369
 71 O    -0.00000    0.13154    0.25634
 72 O    -0.00000    0.08209    0.52950
 73 N     0.00000   -0.60634   -0.43964
 74 O     0.00000   -0.08560    0.01774
 75 N     0.00000   -0.05485    0.02124

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    1.418918   25.576317    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.446137   24.403430    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.649884   25.509616    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.283587   24.385394    ( 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  14:09:27  -4.16   +inf  -641.226735    3      1      
iter:   2  14:12:22  -3.46  -3.00  -641.819024    3      1      
iter:   3  14:15:16  -3.61  -2.25  -641.227974    3      1      
iter:   4  14:18:10  -4.66  -3.03  -641.234498    2      1      
iter:   5  14:21:05  -5.06  -3.77  -641.232135    2      1      
iter:   6  14:23:59  -5.34  -4.16  -641.230798    2      1      
iter:   7  14:26:54  -5.62  -4.28  -641.230461    2      1      
iter:   8  14:29:48  -5.95  -4.31  -641.231582    2      1      
iter:   9  14:32:43  -6.20  -4.32  -641.230854    2      1      
iter:  10  14:35:37  -6.32  -4.69  -641.231613    2      1      
iter:  11  14:38:32  -6.39  -4.38  -641.231069    2      1      
iter:  12  14:41:27  -6.80  -4.87  -641.230872    2      1      
iter:  13  14:44:21  -7.14  -4.99  -641.230817    2      1      
iter:  14  14:47:16  -7.41  -5.04  -641.230905    2      1      

Converged after 14 iterations.

Dipole moment: (-59.229840, -41.975995, -0.534633) |e|*Ang

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

Kinetic:       +241.104522
Potential:     -446.868416
External:        +0.000000
XC:            -448.154388
Entropy (-ST):   -1.394545
Local:          +13.384650
--------------------------
Free energy:   -641.928177
Extrapolated:  -641.230905

Fermi level: -5.36821

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.24514    0.05024
  0   322     -5.22025    0.04122
  0   323     -5.15531    0.02362
  0   324     -5.11020    0.01565

  1   321     -5.49588    0.34751
  1   322     -5.47214    0.32831
  1   323     -5.47064    0.32702
  1   324     -5.39320    0.24985



Forces in eV/Ang:
  0 O    -0.00000    0.00487    0.79191
  1 Mo    0.00000   -0.00387   -3.07492
  2 Mo    0.00000    0.00003    2.35853
  3 O     2.48266    0.00303   -0.42106
  4 O    -2.48266    0.00303   -0.42106
  5 O     0.00000   -0.01263    2.29213
  6 O    -0.00000    0.00403   -3.04393
  7 Mo    0.00000   -0.20346   -0.13132
  8 Mo   -0.00000    0.03823   -0.26925
  9 O     2.59982    0.00287   -0.20981
 10 O    -2.59982    0.00287   -0.20981
 11 O     0.00000   -0.02544    2.07908
 12 O    -0.00000    0.02415   -0.09396
 13 Mo   -0.00000    0.35768    0.52274
 14 Mo    0.00000   -0.02522    0.03766
 15 O     0.00647   -0.02959   -0.03784
 16 O    -0.00647   -0.02959   -0.03784
 17 O     0.00000   -0.26700   -1.49468
 18 O     0.00000   -0.03973    0.01823
 19 Mo    0.00000   -0.24805   -0.17356
 20 Mo    0.00000   -0.34488    1.54606
 21 O     0.54389   -0.52551   -0.10889
 22 O    -0.54389   -0.52551   -0.10889
 23 O     0.00000   -0.07607    0.30404
 24 O     0.00000   -0.00548    0.79437
 25 Mo    0.00000   -0.00430   -3.09632
 26 Mo    0.00000   -0.00168    2.34877
 27 O     2.48551   -0.00238   -0.42195
 28 O    -2.48551   -0.00238   -0.42195
 29 O    -0.00000    0.01267    2.28215
 30 O     0.00000   -0.01915   -3.00518
 31 Mo   -0.00000    0.23769   -0.07523
 32 Mo    0.00000   -0.03296   -0.24486
 33 O     2.60990   -0.01878   -0.24174
 34 O    -2.60990   -0.01878   -0.24174
 35 O    -0.00000    0.06966    2.25149
 36 O    -0.00000    0.00985   -0.13422
 37 Mo    0.00000   -0.07305    0.81737
 38 Mo    0.00000   -0.07133    0.13915
 39 O     0.00338    0.01306   -0.09057
 40 O    -0.00338    0.01306   -0.09057
 41 O    -0.00000    0.36877   -1.96923
 42 O    -0.00000    0.05376   -0.13080
 43 Mo   -0.00000    0.23030   -0.45287
 44 Mo   -0.00000    0.21755    2.50625
 45 O     0.94828    0.07348   -0.07419
 46 O    -0.94828    0.07348   -0.07419
 47 O     0.00000   -0.15545    0.30577
 48 O    -0.00000    0.00176    0.79655
 49 Mo   -0.00000    0.00834   -3.07844
 50 Mo    0.00000   -0.00016    2.33622
 51 O     2.47487    0.00061   -0.42252
 52 O    -2.47487    0.00061   -0.42252
 53 O     0.00000   -0.00378    2.29954
 54 O    -0.00000    0.01516   -3.00375
 55 Mo    0.00000   -0.01964    0.13148
 56 Mo   -0.00000    0.00554   -0.31547
 57 O     2.58824    0.01371   -0.24476
 58 O    -2.58824    0.01371   -0.24476
 59 O     0.00000   -0.08520    2.37351
 60 O     0.00000   -0.00782   -0.14979
 61 Mo    0.00000   -0.29952    0.60548
 62 Mo   -0.00000    0.06258    0.04572
 63 O     0.01182    0.03852   -0.04806
 64 O    -0.01182    0.03852   -0.04806
 65 O     0.00000   -0.03447   -0.05480
 66 O    -0.00000    0.00277   -0.13560
 67 Mo   -0.00000    0.12314   -0.38876
 68 Mo   -0.00000    0.12857    0.02831
 69 O     0.64671    0.68786   -0.29094
 70 O    -0.64671    0.68786   -0.29094
 71 O    -0.00000    0.13235    0.25655
 72 O    -0.00000    0.08259    0.63431
 73 N     0.00000   -0.60364   -0.57089
 74 O     0.00000   -0.06674    0.08926
 75 N     0.00000   -0.06186   -0.05267

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    1.430022   25.574993    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.449567   24.404487    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.662680   25.507931    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.284457   24.387127    ( 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  15:13:03  -3.09   +inf  -641.228766    3      1      
iter:   2  15:15:57  -3.83  -3.51  -641.226533    3      1      
iter:   3  15:18:52  -4.12  -3.37  -641.261318    3      1      
iter:   4  15:21:46  -4.31  -2.96  -641.222334    3      1      
iter:   5  15:24:41  -4.66  -3.17  -641.229996    3      1      
iter:   6  15:27:35  -5.12  -3.76  -641.225712    2      1      
iter:   7  15:30:30  -5.22  -3.95  -641.227602    2      1      
iter:   8  15:33:24  -5.34  -4.08  -641.225500    2      1      
iter:   9  15:36:19  -5.67  -4.03  -641.227451    2      1      
iter:  10  15:39:13  -6.15  -4.45  -641.227153    2      1      
iter:  11  15:42:08  -6.52  -4.70  -641.226906    2      1      
iter:  12  15:45:02  -6.82  -4.92  -641.227081    2      1      
iter:  13  15:47:56  -7.10  -4.84  -641.226775    2      1      
iter:  14  15:50:51  -7.41  -4.83  -641.226686    2      1      

Converged after 14 iterations.

Dipole moment: (-59.229774, -41.978060, -0.529915) |e|*Ang

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

Kinetic:       +241.217199
Potential:     -446.953481
External:        +0.000000
XC:            -448.176362
Entropy (-ST):   -1.395234
Local:          +13.383576
--------------------------
Free energy:   -641.924303
Extrapolated:  -641.226686

Fermi level: -5.36344

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.24065    0.05035
  0   322     -5.21573    0.04130
  0   323     -5.15069    0.02366
  0   324     -5.10577    0.01570

  1   321     -5.49116    0.34754
  1   322     -5.46734    0.32829
  1   323     -5.46619    0.32731
  1   324     -5.38870    0.25014



Forces in eV/Ang:
  0 O    -0.00000    0.00488    0.79154
  1 Mo    0.00000   -0.00372   -3.07532
  2 Mo    0.00000    0.00005    2.35868
  3 O     2.48308    0.00304   -0.42125
  4 O    -2.48308    0.00304   -0.42125
  5 O     0.00000   -0.01265    2.29258
  6 O    -0.00000    0.00404   -3.04411
  7 Mo    0.00000   -0.20344   -0.13069
  8 Mo   -0.00000    0.03827   -0.26927
  9 O     2.60029    0.00295   -0.20950
 10 O    -2.60029    0.00295   -0.20950
 11 O     0.00000   -0.02550    2.07961
 12 O    -0.00000    0.02476   -0.09282
 13 Mo   -0.00000    0.35586    0.52395
 14 Mo    0.00000   -0.02503    0.03866
 15 O     0.00627   -0.02973   -0.03735
 16 O    -0.00627   -0.02973   -0.03735
 17 O     0.00000   -0.26371   -1.48786
 18 O     0.00000   -0.03985    0.01860
 19 Mo    0.00000   -0.24925   -0.17604
 20 Mo    0.00000   -0.34831    1.53872
 21 O     0.54357   -0.52373   -0.10843
 22 O    -0.54357   -0.52373   -0.10843
 23 O     0.00000   -0.07582    0.30652
 24 O     0.00000   -0.00545    0.79415
 25 Mo    0.00000   -0.00448   -3.09672
 26 Mo    0.00000   -0.00167    2.34895
 27 O     2.48593   -0.00240   -0.42215
 28 O    -2.48593   -0.00240   -0.42215
 29 O    -0.00000    0.01274    2.28230
 30 O     0.00000   -0.01914   -3.00537
 31 Mo   -0.00000    0.23763   -0.07458
 32 Mo    0.00000   -0.03302   -0.24413
 33 O     2.61032   -0.01880   -0.24141
 34 O    -2.61032   -0.01880   -0.24141
 35 O    -0.00000    0.06967    2.25185
 36 O    -0.00000    0.00984   -0.13386
 37 Mo    0.00000   -0.07443    0.81857
 38 Mo    0.00000   -0.07179    0.13941
 39 O     0.00313    0.01325   -0.08993
 40 O    -0.00313    0.01325   -0.08993
 41 O    -0.00000    0.37786   -1.95654
 42 O    -0.00000    0.05325   -0.13035
 43 Mo   -0.00000    0.23116   -0.45591
 44 Mo   -0.00000    0.18731    2.52336
 45 O     0.94616    0.07395   -0.07327
 46 O    -0.94616    0.07395   -0.07327
 47 O     0.00000   -0.15525    0.30637
 48 O    -0.00000    0.00173    0.79629
 49 Mo   -0.00000    0.00842   -3.07886
 50 Mo    0.00000   -0.00016    2.33639
 51 O     2.47527    0.00061   -0.42273
 52 O    -2.47527    0.00061   -0.42273
 53 O     0.00000   -0.00383    2.29971
 54 O    -0.00000    0.01511   -3.00388
 55 Mo    0.00000   -0.01959    0.13209
 56 Mo   -0.00000    0.00545   -0.31462
 57 O     2.58846    0.01374   -0.24445
 58 O    -2.58846    0.01374   -0.24445
 59 O     0.00000   -0.08518    2.37385
 60 O     0.00000   -0.00680   -0.14992
 61 Mo    0.00000   -0.29882    0.60462
 62 Mo   -0.00000    0.06297    0.04639
 63 O     0.01198    0.03850   -0.04760
 64 O    -0.01198    0.03850   -0.04760
 65 O     0.00000   -0.03423   -0.05389
 66 O    -0.00000    0.00299   -0.13494
 67 Mo   -0.00000    0.12326   -0.38910
 68 Mo   -0.00000    0.12680    0.02690
 69 O     0.64137    0.68543   -0.28706
 70 O    -0.64137    0.68543   -0.28706
 71 O    -0.00000    0.13238    0.25697
 72 O    -0.00000    0.09064    0.80571
 73 N     0.00000   -0.59309   -0.76481
 74 O     0.00000   -0.06661    0.08134
 75 N     0.00000    0.00631   -0.05147

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    1.443659   25.574556    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.455618   24.404055    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.678764   25.505636    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.286857   24.389086    ( 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  16:27:19  -2.89   +inf  -641.355719    3      1      
iter:   2  16:30:14  -2.68  -2.60  -644.494091    3      1      
iter:   3  16:33:08  -3.05  -1.80  -641.237143    3      1      
iter:   4  16:36:02  -3.65  -3.06  -641.228862    3      1      
iter:   5  16:38:57  -4.07  -3.57  -641.233180    2      1      
iter:   6  16:41:51  -4.59  -3.40  -641.222409    2      1      
iter:   7  16:44:45  -4.87  -3.89  -641.220997    2      1      
iter:   8  16:47:39  -4.95  -3.84  -641.224692    2      1      
iter:   9  16:50:34  -5.16  -3.84  -641.221918    2      1      
iter:  10  16:53:30  -5.40  -4.35  -641.224117    2      1      
iter:  11  16:56:30  -5.85  -3.96  -641.222812    2      1      
iter:  12  16:59:31  -6.19  -4.39  -641.222275    2      1      
iter:  13  17:02:27  -6.45  -4.53  -641.222464    2      1      
iter:  14  17:05:21  -6.56  -4.69  -641.222249    2      1      
iter:  15  17:08:15  -6.90  -4.78  -641.222210    2      1      
iter:  16  17:11:09  -7.03  -4.79  -641.222678    2      1      
iter:  17  17:14:03  -7.52  -4.68  -641.222140    2      1      

Converged after 17 iterations.

Dipole moment: (-59.229752, -41.972904, -0.529650) |e|*Ang

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

Kinetic:       +241.094720
Potential:     -446.848597
External:        +0.000000
XC:            -448.152203
Entropy (-ST):   -1.395313
Local:          +13.381595
--------------------------
Free energy:   -641.919797
Extrapolated:  -641.222140

Fermi level: -5.36322

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.24042    0.05034
  0   322     -5.21597    0.04146
  0   323     -5.15044    0.02365
  0   324     -5.10538    0.01568

  1   321     -5.49090    0.34751
  1   322     -5.46728    0.32842
  1   323     -5.46590    0.32724
  1   324     -5.38852    0.25019



Forces in eV/Ang:
  0 O    -0.00000    0.00487    0.79135
  1 Mo    0.00000   -0.00354   -3.07528
  2 Mo    0.00000    0.00007    2.35854
  3 O     2.48302    0.00303   -0.42114
  4 O    -2.48302    0.00303   -0.42114
  5 O     0.00000   -0.01265    2.29284
  6 O    -0.00000    0.00409   -3.04378
  7 Mo    0.00000   -0.20342   -0.13011
  8 Mo   -0.00000    0.03826   -0.26883
  9 O     2.60024    0.00305   -0.20922
 10 O    -2.60024    0.00305   -0.20922
 11 O     0.00000   -0.02554    2.07983
 12 O    -0.00000    0.02547   -0.09234
 13 Mo   -0.00000    0.35414    0.52346
 14 Mo    0.00000   -0.02469    0.03825
 15 O     0.00614   -0.02979   -0.03742
 16 O    -0.00614   -0.02979   -0.03742
 17 O     0.00000   -0.26307   -1.49274
 18 O     0.00000   -0.04000    0.01893
 19 Mo    0.00000   -0.24955   -0.17322
 20 Mo    0.00000   -0.33924    1.53730
 21 O     0.54079   -0.52320   -0.10595
 22 O    -0.54079   -0.52320   -0.10595
 23 O     0.00000   -0.07674    0.30637
 24 O     0.00000   -0.00543    0.79410
 25 Mo    0.00000   -0.00464   -3.09665
 26 Mo    0.00000   -0.00166    2.34882
 27 O     2.48586   -0.00242   -0.42204
 28 O    -2.48586   -0.00242   -0.42204
 29 O    -0.00000    0.01280    2.28244
 30 O     0.00000   -0.01913   -3.00511
 31 Mo   -0.00000    0.23757   -0.07399
 32 Mo    0.00000   -0.03315   -0.24360
 33 O     2.61021   -0.01880   -0.24108
 34 O    -2.61021   -0.01880   -0.24108
 35 O    -0.00000    0.06964    2.25202
 36 O    -0.00000    0.00935   -0.13380
 37 Mo    0.00000   -0.07664    0.81873
 38 Mo    0.00000   -0.07176    0.13886
 39 O     0.00282    0.01343   -0.08980
 40 O    -0.00282    0.01343   -0.08980
 41 O    -0.00000    0.38724   -1.94188
 42 O    -0.00000    0.05343   -0.13023
 43 Mo   -0.00000    0.23190   -0.45655
 44 Mo   -0.00000    0.15947    2.54189
 45 O     0.94515    0.07778   -0.07354
 46 O    -0.94515    0.07778   -0.07354
 47 O     0.00000   -0.15536    0.30635
 48 O    -0.00000    0.00172    0.79622
 49 Mo   -0.00000    0.00846   -3.07880
 50 Mo    0.00000   -0.00018    2.33623
 51 O     2.47519    0.00062   -0.42263
 52 O    -2.47519    0.00062   -0.42263
 53 O     0.00000   -0.00391    2.29974
 54 O    -0.00000    0.01506   -3.00361
 55 Mo    0.00000   -0.01957    0.13268
 56 Mo   -0.00000    0.00548   -0.31365
 57 O     2.58821    0.01373   -0.24421
 58 O    -2.58821    0.01373   -0.24421
 59 O     0.00000   -0.08514    2.37414
 60 O     0.00000   -0.00586   -0.15060
 61 Mo    0.00000   -0.29785    0.60273
 62 Mo   -0.00000    0.06273    0.04564
 63 O     0.01203    0.03844   -0.04723
 64 O    -0.01203    0.03844   -0.04723
 65 O     0.00000   -0.03456   -0.05369
 66 O    -0.00000    0.00269   -0.13399
 67 Mo   -0.00000    0.12360   -0.38764
 68 Mo   -0.00000    0.12591    0.02896
 69 O     0.63763    0.68295   -0.28545
 70 O    -0.63763    0.68295   -0.28545
 71 O    -0.00000    0.13282    0.25614
 72 O    -0.00000    0.06444    0.85296
 73 N     0.00000   -0.59022   -0.75698
 74 O     0.00000   -0.09842    0.05327
 75 N    -0.00000    0.07637   -0.05078

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    1.477213   25.573859    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.470904   24.403140    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.718249   25.499238    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.293840   24.394250    ( 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  17:29:43  -2.13   +inf  -641.356388    3      1      
iter:   2  17:32:37  -2.50  -2.58  -644.807072    3      1      
iter:   3  17:35:32  -2.85  -1.78  -641.240413    3      1      
iter:   4  17:38:27  -3.41  -2.93  -641.223078    3      1      
iter:   5  17:41:21  -3.82  -3.37  -641.225394    3      1      
iter:   6  17:44:15  -4.22  -3.27  -641.208691    3      1      
iter:   7  17:47:09  -4.38  -3.44  -641.206429    2      1      
iter:   8  17:50:03  -4.38  -3.44  -641.218281    2      1      
iter:   9  17:52:58  -4.56  -3.41  -641.211039    2      1      
iter:  10  17:55:53  -5.02  -4.04  -641.213891    2      1      
iter:  11  17:58:47  -5.40  -3.74  -641.211001    2      1      
iter:  12  18:01:42  -5.69  -4.21  -641.210546    2      1      
iter:  13  18:04:36  -6.03  -4.20  -641.210677    2      1      
iter:  14  18:07:31  -6.08  -4.37  -641.210351    2      1      
iter:  15  18:10:25  -6.34  -4.29  -641.210671    2      1      
iter:  16  18:13:20  -6.63  -4.56  -641.210612    2      1      
iter:  17  18:16:14  -6.66  -4.56  -641.211326    2      1      
iter:  18  18:19:08  -7.05  -4.43  -641.210535    2      1      
iter:  19  18:22:02  -6.98  -4.52  -641.211361    2      1      
iter:  20  18:24:56  -7.05  -4.47  -641.210431    2      1      
iter:  21  18:27:51  -7.29  -4.54  -641.210732    2      1      
iter:  22  18:30:45  -7.46  -4.77  -641.210834    2      1      

Converged after 22 iterations.

Dipole moment: (-59.229664, -41.959700, -0.528182) |e|*Ang

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

Kinetic:       +240.809528
Potential:     -446.618194
External:        +0.000000
XC:            -448.088233
Entropy (-ST):   -1.395165
Local:          +13.383648
--------------------------
Free energy:   -641.908417
Extrapolated:  -641.210834

Fermi level: -5.36191

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.23872    0.05019
  0   322     -5.21593    0.04189
  0   323     -5.14906    0.02363
  0   324     -5.10386    0.01565

  1   321     -5.48951    0.34745
  1   322     -5.46652    0.32890
  1   323     -5.46430    0.32699
  1   324     -5.38685    0.24979



Forces in eV/Ang:
  0 O    -0.00000    0.00486    0.79169
  1 Mo    0.00000   -0.00318   -3.07445
  2 Mo    0.00000    0.00016    2.35870
  3 O     2.48265    0.00301   -0.42116
  4 O    -2.48265    0.00301   -0.42116
  5 O     0.00000   -0.01260    2.29265
  6 O    -0.00000    0.00414   -3.04429
  7 Mo    0.00000   -0.20349   -0.13123
  8 Mo   -0.00000    0.03828   -0.27093
  9 O     2.60020    0.00321   -0.21008
 10 O    -2.60020    0.00321   -0.21008
 11 O     0.00000   -0.02568    2.07908
 12 O    -0.00000    0.02721   -0.09156
 13 Mo   -0.00000    0.34993    0.52284
 14 Mo    0.00000   -0.02363    0.03784
 15 O     0.00617   -0.02980   -0.03816
 16 O    -0.00617   -0.02980   -0.03816
 17 O     0.00000   -0.26208   -1.50143
 18 O     0.00000   -0.03964    0.01826
 19 Mo    0.00000   -0.24872   -0.16756
 20 Mo    0.00000   -0.31592    1.53872
 21 O     0.53177   -0.51970   -0.10048
 22 O    -0.53177   -0.51970   -0.10048
 23 O     0.00000   -0.07871    0.30633
 24 O     0.00000   -0.00541    0.79470
 25 Mo    0.00000   -0.00495   -3.09570
 26 Mo    0.00000   -0.00169    2.34897
 27 O     2.48547   -0.00245   -0.42206
 28 O    -2.48547   -0.00245   -0.42206
 29 O    -0.00000    0.01290    2.28186
 30 O     0.00000   -0.01924   -3.00558
 31 Mo   -0.00000    0.23748   -0.07525
 32 Mo    0.00000   -0.03344   -0.24504
 33 O     2.61004   -0.01876   -0.24182
 34 O    -2.61004   -0.01876   -0.24182
 35 O    -0.00000    0.06967    2.25112
 36 O    -0.00000    0.00846   -0.13396
 37 Mo    0.00000   -0.08196    0.81882
 38 Mo    0.00000   -0.07191    0.13763
 39 O     0.00254    0.01371   -0.08992
 40 O    -0.00254    0.01371   -0.08992
 41 O    -0.00000    0.40749   -1.90457
 42 O    -0.00000    0.05378   -0.13022
 43 Mo   -0.00000    0.23387   -0.45971
 44 Mo   -0.00000    0.10612    2.58066
 45 O     0.94510    0.08718   -0.07574
 46 O    -0.94510    0.08718   -0.07574
 47 O     0.00000   -0.15588    0.30707
 48 O    -0.00000    0.00169    0.79681
 49 Mo   -0.00000    0.00856   -3.07795
 50 Mo    0.00000   -0.00019    2.33633
 51 O     2.47479    0.00065   -0.42268
 52 O    -2.47479    0.00065   -0.42268
 53 O     0.00000   -0.00410    2.29891
 54 O    -0.00000    0.01513   -3.00404
 55 Mo    0.00000   -0.01946    0.13159
 56 Mo   -0.00000    0.00550   -0.31415
 57 O     2.58770    0.01375   -0.24501
 58 O    -2.58770    0.01375   -0.24501
 59 O     0.00000   -0.08516    2.37382
 60 O     0.00000   -0.00428   -0.15252
 61 Mo    0.00000   -0.29553    0.59797
 62 Mo   -0.00000    0.06215    0.04405
 63 O     0.01237    0.03842   -0.04692
 64 O    -0.01237    0.03842   -0.04692
 65 O     0.00000   -0.03435   -0.05328
 66 O    -0.00000    0.00205   -0.13305
 67 Mo   -0.00000    0.12350   -0.38697
 68 Mo   -0.00000    0.12595    0.03332
 69 O     0.63022    0.67637   -0.28256
 70 O    -0.63022    0.67637   -0.28256
 71 O    -0.00000    0.13385    0.25518
 72 O    -0.00000    0.07441    0.88905
 73 N     0.00000   -0.63751   -0.70277
 74 O     0.00000   -0.13747    0.02721
 75 N    -0.00000    0.17217   -0.13473

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    1.511006   25.573120    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.485982   24.402561    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.757703   25.492650    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.301157   24.399051    ( 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  18:41:25  -2.13   +inf  -641.244352    3      1      
iter:   2  18:44:20  -2.80  -2.90  -641.880373    4      1      
iter:   3  18:47:14  -3.13  -2.10  -641.289303    3      1      
iter:   4  18:50:08  -3.63  -2.71  -641.212920    3      1      
iter:   5  18:53:02  -4.02  -3.26  -641.199551    3      1      
iter:   6  18:55:56  -4.17  -3.73  -641.201307    2      1      
iter:   7  18:58:50  -4.39  -3.50  -641.191917    3      1      
iter:   8  19:01:45  -4.54  -3.19  -641.200161    3      1      
iter:   9  19:04:39  -4.68  -3.75  -641.198808    2      1      
iter:  10  19:07:33  -5.11  -3.91  -641.200205    3      1      
iter:  11  19:10:27  -5.47  -3.72  -641.197413    2      1      
iter:  12  19:13:22  -5.79  -4.27  -641.199405    2      1      
iter:  13  19:16:16  -5.83  -3.95  -641.198405    2      1      
iter:  14  19:19:10  -5.91  -4.31  -641.197323    2      1      
iter:  15  19:22:05  -6.30  -4.38  -641.197688    2      1      
iter:  16  19:24:59  -6.65  -4.63  -641.197054    2      1      
iter:  17  19:27:53  -6.71  -4.31  -641.197179    2      1      
iter:  18  19:30:47  -6.74  -4.42  -641.197785    2      1      
iter:  19  19:33:42  -7.27  -4.70  -641.197693    2      1      
iter:  20  19:36:36  -7.33  -4.97  -641.197567    2      1      
iter:  21  19:39:30  -7.35  -5.05  -641.197956    2      1      
iter:  22  19:42:24  -7.80  -4.73  -641.197685    2      1      

Converged after 22 iterations.

Dipole moment: (-59.229594, -41.949725, -0.528439) |e|*Ang

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

Kinetic:       +240.410363
Potential:     -446.290397
External:        +0.000000
XC:            -448.003414
Entropy (-ST):   -1.395322
Local:          +13.383424
--------------------------
Free energy:   -641.895346
Extrapolated:  -641.197685

Fermi level: -5.36230

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.23915    0.05020
  0   322     -5.21757    0.04232
  0   323     -5.14941    0.02363
  0   324     -5.10414    0.01563

  1   321     -5.48977    0.34735
  1   322     -5.46724    0.32918
  1   323     -5.46465    0.32696
  1   324     -5.38723    0.24978



Forces in eV/Ang:
  0 O    -0.00000    0.00484    0.79131
  1 Mo    0.00000   -0.00278   -3.07515
  2 Mo    0.00000    0.00024    2.35876
  3 O     2.48271    0.00298   -0.42122
  4 O    -2.48271    0.00298   -0.42122
  5 O     0.00000   -0.01260    2.29347
  6 O    -0.00000    0.00419   -3.04390
  7 Mo    0.00000   -0.20351   -0.13099
  8 Mo   -0.00000    0.03830   -0.27109
  9 O     2.60035    0.00337   -0.20987
 10 O    -2.60035    0.00337   -0.20987
 11 O     0.00000   -0.02584    2.07912
 12 O    -0.00000    0.02881   -0.09059
 13 Mo   -0.00000    0.34525    0.52227
 14 Mo    0.00000   -0.02272    0.03793
 15 O     0.00600   -0.02985   -0.03823
 16 O    -0.00600   -0.02985   -0.03823
 17 O     0.00000   -0.25997   -1.50660
 18 O     0.00000   -0.03966    0.01830
 19 Mo    0.00000   -0.24856   -0.16348
 20 Mo    0.00000   -0.28831    1.54407
 21 O     0.52446   -0.51655   -0.09733
 22 O    -0.52446   -0.51655   -0.09733
 23 O     0.00000   -0.08019    0.30514
 24 O     0.00000   -0.00537    0.79464
 25 Mo    0.00000   -0.00532   -3.09631
 26 Mo    0.00000   -0.00171    2.34902
 27 O     2.48551   -0.00248   -0.42214
 28 O    -2.48551   -0.00248   -0.42214
 29 O    -0.00000    0.01303    2.28228
 30 O     0.00000   -0.01929   -3.00514
 31 Mo   -0.00000    0.23738   -0.07503
 32 Mo    0.00000   -0.03370   -0.24458
 33 O     2.61002   -0.01872   -0.24148
 34 O    -2.61002   -0.01872   -0.24148
 35 O    -0.00000    0.06966    2.25089
 36 O     0.00000    0.00752   -0.13381
 37 Mo    0.00000   -0.08676    0.81903
 38 Mo    0.00000   -0.07220    0.13686
 39 O     0.00207    0.01397   -0.08948
 40 O    -0.00207    0.01397   -0.08948
 41 O    -0.00000    0.42705   -1.87042
 42 O    -0.00000    0.05373   -0.13017
 43 Mo   -0.00000    0.23620   -0.46257
 44 Mo   -0.00000    0.05487    2.61916
 45 O     0.94287    0.09577   -0.07613
 46 O    -0.94287    0.09577   -0.07613
 47 O     0.00000   -0.15563    0.30650
 48 O    -0.00000    0.00165    0.79674
 49 Mo   -0.00000    0.00866   -3.07858
 50 Mo    0.00000   -0.00020    2.33633
 51 O     2.47480    0.00068   -0.42277
 52 O    -2.47480    0.00068   -0.42277
 53 O     0.00000   -0.00428    2.29914
 54 O    -0.00000    0.01512   -3.00357
 55 Mo    0.00000   -0.01936    0.13184
 56 Mo   -0.00000    0.00547   -0.31287
 57 O     2.58738    0.01378   -0.24479
 58 O    -2.58738    0.01378   -0.24479
 59 O     0.00000   -0.08513    2.37405
 60 O     0.00000   -0.00242   -0.15429
 61 Mo    0.00000   -0.29336    0.59368
 62 Mo   -0.00000    0.06187    0.04325
 63 O     0.01258    0.03844   -0.04619
 64 O    -0.01258    0.03844   -0.04619
 65 O     0.00000   -0.03387   -0.05221
 66 O     0.00000    0.00194   -0.13177
 67 Mo   -0.00000    0.12383   -0.38408
 68 Mo   -0.00000    0.12124    0.03685
 69 O     0.62098    0.67030   -0.27952
 70 O    -0.62098    0.67030   -0.27952
 71 O    -0.00000    0.13334    0.25252
 72 O    -0.00000    0.07201    0.77982
 73 N     0.00000   -0.65748   -0.72718
 74 O     0.00000   -0.22165   -0.05999
 75 N    -0.00000    0.24475   -0.20646

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    1.545210   25.571343    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.501127   24.401180    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.797003   25.485201    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.308799   24.403654    ( 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  19:51:45  -2.12   +inf  -641.215922    3      1      
iter:   2  19:54:39  -2.84  -3.00  -641.575612    3      1      
iter:   3  19:57:33  -3.19  -2.21  -641.275901    3      1      
iter:   4  20:00:28  -3.65  -2.70  -641.193297    3      1      
iter:   5  20:03:23  -4.00  -3.34  -641.182205    3      1      
iter:   6  20:06:17  -4.25  -3.55  -641.185936    2      1      
iter:   7  20:09:12  -4.43  -3.57  -641.177171    3      1      
iter:   8  20:12:06  -4.47  -3.24  -641.184344    3      1      
iter:   9  20:15:00  -4.59  -3.84  -641.183581    2      1      
iter:  10  20:17:55  -5.09  -3.93  -641.183084    2      1      
iter:  11  20:20:49  -5.50  -4.20  -641.181612    2      1      
iter:  12  20:23:44  -5.74  -4.07  -641.184104    2      1      
iter:  13  20:26:38  -5.93  -4.01  -641.181785    2      1      
iter:  14  20:29:32  -6.30  -4.24  -641.182585    2      1      
iter:  15  20:32:26  -6.64  -4.42  -641.182621    2      1      
iter:  16  20:35:21  -6.63  -4.55  -641.181959    2      1      
iter:  17  20:38:15  -6.66  -4.51  -641.182521    2      1      
iter:  18  20:41:10  -7.07  -4.80  -641.182429    2      1      
iter:  19  20:44:04  -7.58  -5.01  -641.182391    2      1      

Converged after 19 iterations.

Dipole moment: (-59.229515, -41.941403, -0.529830) |e|*Ang

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

Kinetic:       +240.046353
Potential:     -445.987356
External:        +0.000000
XC:            -447.926098
Entropy (-ST):   -1.395404
Local:          +13.382412
--------------------------
Free energy:   -641.880093
Extrapolated:  -641.182391

Fermi level: -5.36347

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.24045    0.05026
  0   322     -5.22009    0.04278
  0   323     -5.15060    0.02363
  0   324     -5.10532    0.01563

  1   321     -5.49074    0.34720
  1   322     -5.46862    0.32936
  1   323     -5.46588    0.32701
  1   324     -5.38847    0.24986



Forces in eV/Ang:
  0 O    -0.00000    0.00483    0.79125
  1 Mo    0.00000   -0.00238   -3.07508
  2 Mo    0.00000    0.00032    2.35929
  3 O     2.48289    0.00296   -0.42108
  4 O    -2.48289    0.00296   -0.42108
  5 O     0.00000   -0.01261    2.29386
  6 O    -0.00000    0.00424   -3.04393
  7 Mo    0.00000   -0.20350   -0.13051
  8 Mo   -0.00000    0.03834   -0.27089
  9 O     2.60069    0.00349   -0.20978
 10 O    -2.60069    0.00349   -0.20978
 11 O     0.00000   -0.02603    2.07903
 12 O    -0.00000    0.03035   -0.08954
 13 Mo   -0.00000    0.34073    0.52244
 14 Mo    0.00000   -0.02180    0.03823
 15 O     0.00584   -0.02995   -0.03842
 16 O    -0.00584   -0.02995   -0.03842
 17 O     0.00000   -0.25720   -1.51630
 18 O     0.00000   -0.03982    0.01837
 19 Mo    0.00000   -0.24796   -0.15873
 20 Mo    0.00000   -0.25927    1.54082
 21 O     0.51745   -0.51471   -0.09467
 22 O    -0.51745   -0.51471   -0.09467
 23 O     0.00000   -0.08174    0.30288
 24 O     0.00000   -0.00534    0.79489
 25 Mo    0.00000   -0.00568   -3.09614
 26 Mo    0.00000   -0.00171    2.34951
 27 O     2.48566   -0.00252   -0.42201
 28 O    -2.48566   -0.00252   -0.42201
 29 O    -0.00000    0.01317    2.28229
 30 O     0.00000   -0.01936   -3.00510
 31 Mo   -0.00000    0.23725   -0.07455
 32 Mo    0.00000   -0.03395   -0.24388
 33 O     2.61016   -0.01869   -0.24125
 34 O    -2.61016   -0.01869   -0.24125
 35 O    -0.00000    0.06967    2.25045
 36 O     0.00000    0.00672   -0.13360
 37 Mo    0.00000   -0.09160    0.81972
 38 Mo    0.00000   -0.07255    0.13631
 39 O     0.00154    0.01419   -0.08916
 40 O    -0.00154    0.01419   -0.08916
 41 O    -0.00000    0.44619   -1.83796
 42 O    -0.00000    0.05369   -0.13017
 43 Mo   -0.00000    0.23858   -0.46470
 44 Mo    0.00000    0.00604    2.65505
 45 O     0.94136    0.10496   -0.07512
 46 O    -0.94136    0.10496   -0.07512
 47 O     0.00000   -0.15491    0.30500
 48 O    -0.00000    0.00161    0.79696
 49 Mo   -0.00000    0.00877   -3.07847
 50 Mo    0.00000   -0.00023    2.33680
 51 O     2.47493    0.00072   -0.42266
 52 O    -2.47493    0.00072   -0.42266
 53 O     0.00000   -0.00445    2.29892
 54 O    -0.00000    0.01512   -3.00354
 55 Mo    0.00000   -0.01924    0.13228
 56 Mo   -0.00000    0.00542   -0.31138
 57 O     2.58724    0.01383   -0.24467
 58 O    -2.58724    0.01383   -0.24467
 59 O     0.00000   -0.08508    2.37416
 60 O     0.00000   -0.00064   -0.15611
 61 Mo    0.00000   -0.29123    0.58951
 62 Mo   -0.00000    0.06166    0.04279
 63 O     0.01279    0.03859   -0.04561
 64 O    -0.01279    0.03859   -0.04561
 65 O     0.00000   -0.03319   -0.05122
 66 O    -0.00000    0.00187   -0.13049
 67 Mo   -0.00000    0.12450   -0.37999
 68 Mo   -0.00000    0.11461    0.04074
 69 O     0.61120    0.66433   -0.27575
 70 O    -0.61120    0.66433   -0.27575
 71 O    -0.00000    0.13194    0.24912
 72 O    -0.00000    0.17505    0.81747
 73 N     0.00000   -0.73950   -0.70590
 74 O     0.00000   -0.25430   -0.16700
 75 N    -0.00000    0.39377   -0.24815

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    1.583445   25.574073    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.507331   24.402967    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.826362   25.468450    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.328260   24.406745    ( 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  21:02:22  -2.12   +inf  -641.351724    3      1      
iter:   2  21:05:16  -2.32  -2.49  -644.633072    4      1      
iter:   3  21:08:11  -2.47  -1.86  -642.437747    4      1      
iter:   4  21:11:05  -2.95  -1.99  -641.309453    3      1      
iter:   5  21:13:59  -3.34  -2.57  -641.276391    3      1      
iter:   6  21:16:54  -3.93  -2.75  -641.228505    3      1      
iter:   7  21:19:48  -3.70  -2.90  -641.173450    3      1      
iter:   8  21:22:43  -4.04  -3.21  -641.178244    3      1      
iter:   9  21:25:37  -4.28  -3.57  -641.178256    2      1      
iter:  10  21:28:31  -4.48  -3.56  -641.175746    2      1      
iter:  11  21:31:26  -4.39  -3.71  -641.182424    3      1      
iter:  12  21:34:20  -4.76  -3.41  -641.176455    2      1      
iter:  13  21:37:15  -5.13  -3.82  -641.172730    2      1      
iter:  14  21:40:09  -5.55  -3.88  -641.175445    2      1      
iter:  15  21:43:03  -5.68  -4.01  -641.175133    2      1      
iter:  16  21:45:58  -5.71  -4.15  -641.173333    2      1      
iter:  17  21:48:53  -6.27  -4.11  -641.174157    2      1      
iter:  18  21:51:47  -6.60  -4.41  -641.174481    2      1      
iter:  19  21:54:42  -6.54  -4.55  -641.174021    2      1      
iter:  20  21:57:36  -6.75  -4.42  -641.174395    2      1      
iter:  21  22:00:30  -6.87  -4.70  -641.174757    2      1      
iter:  22  22:03:24  -7.30  -4.56  -641.174214    2      1      
iter:  23  22:06:18  -7.30  -4.64  -641.174373    2      1      
iter:  24  22:09:12  -7.25  -4.94  -641.174658    2      1      
iter:  25  22:12:06  -7.25  -4.72  -641.174324    2      1      
iter:  26  22:15:01  -7.68  -5.12  -641.174261    2      1      

Converged after 26 iterations.

Dipole moment: (-59.229388, -41.920483, -0.506448) |e|*Ang

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

Kinetic:       +241.007989
Potential:     -446.729753
External:        +0.000000
XC:            -448.140890
Entropy (-ST):   -1.395308
Local:          +13.386047
--------------------------
Free energy:   -641.871915
Extrapolated:  -641.174261

Fermi level: -5.34095

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.21797    0.05027
  0   322     -5.19841    0.04307
  0   323     -5.12839    0.02370
  0   324     -5.08300    0.01566

  1   321     -5.46797    0.34701
  1   322     -5.44608    0.32935
  1   323     -5.44351    0.32714
  1   324     -5.36607    0.24999



Forces in eV/Ang:
  0 O    -0.00000    0.00486    0.79011
  1 Mo    0.00000   -0.00245   -3.07432
  2 Mo    0.00000    0.00038    2.35904
  3 O     2.48330    0.00295   -0.42138
  4 O    -2.48330    0.00295   -0.42138
  5 O     0.00000   -0.01248    2.29445
  6 O    -0.00000    0.00413   -3.04409
  7 Mo    0.00000   -0.20356   -0.13070
  8 Mo   -0.00000    0.03802   -0.27128
  9 O     2.60133    0.00332   -0.20971
 10 O    -2.60133    0.00332   -0.20971
 11 O     0.00000   -0.02621    2.07922
 12 O    -0.00000    0.02816   -0.08973
 13 Mo   -0.00000    0.33580    0.52353
 14 Mo    0.00000   -0.02049    0.03898
 15 O     0.00602   -0.02932   -0.03862
 16 O    -0.00602   -0.02932   -0.03862
 17 O     0.00000   -0.23686   -1.50338
 18 O     0.00000   -0.03969    0.01666
 19 Mo    0.00000   -0.24160   -0.15650
 20 Mo    0.00000   -0.30770    1.62386
 21 O     0.51234   -0.51445   -0.09627
 22 O    -0.51234   -0.51445   -0.09627
 23 O     0.00000   -0.08580    0.30703
 24 O     0.00000   -0.00537    0.79389
 25 Mo    0.00000   -0.00591   -3.09530
 26 Mo    0.00000   -0.00167    2.34911
 27 O     2.48605   -0.00252   -0.42233
 28 O    -2.48605   -0.00252   -0.42233
 29 O    -0.00000    0.01315    2.28256
 30 O     0.00000   -0.01951   -3.00502
 31 Mo   -0.00000    0.23743   -0.07436
 32 Mo    0.00000   -0.03408   -0.24515
 33 O     2.61004   -0.01850   -0.24121
 34 O    -2.61004   -0.01850   -0.24121
 35 O    -0.00000    0.06956    2.25069
 36 O     0.00000    0.00750   -0.13234
 37 Mo    0.00000   -0.08815    0.81435
 38 Mo    0.00000   -0.07202    0.13393
 39 O     0.00075    0.01377   -0.08816
 40 O    -0.00075    0.01377   -0.08816
 41 O    -0.00000    0.43238   -1.80191
 42 O    -0.00000    0.05391   -0.12752
 43 Mo   -0.00000    0.23752   -0.47109
 44 Mo   -0.00000    0.05014    2.59814
 45 O     0.93584    0.11278   -0.06231
 46 O    -0.93584    0.11278   -0.06231
 47 O     0.00000   -0.16397    0.31925
 48 O    -0.00000    0.00156    0.79569
 49 Mo   -0.00000    0.00918   -3.07757
 50 Mo    0.00000   -0.00028    2.33653
 51 O     2.47527    0.00071   -0.42301
 52 O    -2.47527    0.00071   -0.42301
 53 O     0.00000   -0.00464    2.29984
 54 O    -0.00000    0.01522   -3.00365
 55 Mo    0.00000   -0.01919    0.13231
 56 Mo   -0.00000    0.00574   -0.31424
 57 O     2.58745    0.01401   -0.24456
 58 O    -2.58745    0.01401   -0.24456
 59 O     0.00000   -0.08500    2.37472
 60 O     0.00000    0.00089   -0.15279
 61 Mo    0.00000   -0.29279    0.59032
 62 Mo   -0.00000    0.05984    0.04379
 63 O     0.01201    0.03884   -0.04490
 64 O    -0.01201    0.03884   -0.04490
 65 O     0.00000   -0.03310   -0.05456
 66 O    -0.00000    0.00112   -0.13033
 67 Mo   -0.00000    0.13220   -0.40431
 68 Mo   -0.00000    0.12888    0.03010
 69 O     0.62335    0.66158   -0.27241
 70 O    -0.62335    0.66158   -0.27241
 71 O    -0.00000    0.13504    0.25757
 72 O    -0.00000    0.08591    0.61176
 73 N     0.00000   -0.72328   -0.63011
 74 O    -0.00000    0.19714    0.81658
 75 N     0.00000   -0.20014   -1.18898

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    1.618865   25.572970    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.521770   24.401770    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.865591   25.460633    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.337531   24.409752    ( 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  22:40:34  -2.08   +inf  -641.371366    3      1      
iter:   2  22:43:28  -2.40  -2.51  -645.723903    3      1      
iter:   3  22:46:22  -2.68  -1.73  -641.416316    3      1      
iter:   4  22:49:17  -3.34  -2.45  -641.210022    3      1      
iter:   5  22:52:12  -3.83  -2.94  -641.182921    3      1      
iter:   6  22:55:06  -4.11  -3.20  -641.163239    3      1      
iter:   7  22:58:01  -4.28  -3.58  -641.162941    3      1      
iter:   8  23:00:55  -4.62  -3.55  -641.161161    3      1      
iter:   9  23:03:49  -4.63  -3.72  -641.160904    2      1      
iter:  10  23:06:43  -4.68  -3.79  -641.166452    2      1      
iter:  11  23:09:37  -5.25  -3.59  -641.161617    2      1      
iter:  12  23:12:32  -5.43  -4.05  -641.163930    2      1      
iter:  13  23:15:26  -5.49  -3.90  -641.160974    2      1      
iter:  14  23:18:20  -5.67  -4.04  -641.161892    2      1      
iter:  15  23:21:13  -6.09  -4.18  -641.162013    2      1      
iter:  16  23:24:07  -6.56  -4.48  -641.161679    2      1      
iter:  17  23:27:01  -6.51  -4.35  -641.162343    2      1      
iter:  18  23:29:55  -6.69  -4.58  -641.162041    2      1      
iter:  19  23:32:50  -6.88  -4.71  -641.162348    2      1      
iter:  20  23:35:43  -7.07  -4.75  -641.162343    2      1      
iter:  21  23:38:37  -7.54  -4.73  -641.162094    2      1      

Converged after 21 iterations.

Dipole moment: (-59.229340, -41.913843, -0.514198) |e|*Ang

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

Kinetic:       +240.319022
Potential:     -446.178884
External:        +0.000000
XC:            -447.989595
Entropy (-ST):   -1.394722
Local:          +13.384725
--------------------------
Free energy:   -641.859455
Extrapolated:  -641.162094

Fermi level: -5.34825

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.22532    0.05029
  0   322     -5.20705    0.04354
  0   323     -5.13559    0.02368
  0   324     -5.09001    0.01562

  1   321     -5.47496    0.34678
  1   322     -5.45350    0.32945
  1   323     -5.45072    0.32706
  1   324     -5.37335    0.24997



Forces in eV/Ang:
  0 O    -0.00000    0.00485    0.79109
  1 Mo    0.00000   -0.00208   -3.07454
  2 Mo    0.00000    0.00045    2.35975
  3 O     2.48336    0.00294   -0.42103
  4 O    -2.48336    0.00294   -0.42103
  5 O     0.00000   -0.01248    2.29458
  6 O    -0.00000    0.00416   -3.04345
  7 Mo    0.00000   -0.20349   -0.13020
  8 Mo   -0.00000    0.03802   -0.26996
  9 O     2.60118    0.00340   -0.20950
 10 O    -2.60118    0.00340   -0.20950
 11 O     0.00000   -0.02640    2.07897
 12 O    -0.00000    0.02923   -0.08963
 13 Mo   -0.00000    0.33058    0.52234
 14 Mo    0.00000   -0.01974    0.03846
 15 O     0.00583   -0.02948   -0.03935
 16 O    -0.00583   -0.02948   -0.03935
 17 O     0.00000   -0.23110   -1.51007
 18 O     0.00000   -0.03962    0.01684
 19 Mo    0.00000   -0.23977   -0.14943
 20 Mo    0.00000   -0.28547    1.63650
 21 O     0.50404   -0.51221   -0.09506
 22 O    -0.50404   -0.51221   -0.09506
 23 O     0.00000   -0.08807    0.30230
 24 O     0.00000   -0.00533    0.79517
 25 Mo    0.00000   -0.00628   -3.09544
 26 Mo    0.00000   -0.00167    2.34973
 27 O     2.48610   -0.00256   -0.42200
 28 O    -2.48610   -0.00256   -0.42200
 29 O    -0.00000    0.01329    2.28235
 30 O     0.00000   -0.01960   -3.00419
 31 Mo   -0.00000    0.23733   -0.07380
 32 Mo    0.00000   -0.03429   -0.24350
 33 O     2.60960   -0.01847   -0.24084
 34 O    -2.60960   -0.01847   -0.24084
 35 O    -0.00000    0.06954    2.25005
 36 O     0.00000    0.00685   -0.13263
 37 Mo    0.00000   -0.09197    0.81358
 38 Mo    0.00000   -0.07248    0.13311
 39 O     0.00032    0.01408   -0.08823
 40 O    -0.00032    0.01408   -0.08823
 41 O    -0.00000    0.44742   -1.77791
 42 O    -0.00000    0.05360   -0.12749
 43 Mo   -0.00000    0.24057   -0.47123
 44 Mo    0.00000    0.01592    2.62659
 45 O     0.93336    0.12095   -0.06153
 46 O    -0.93336    0.12095   -0.06153
 47 O     0.00000   -0.16260    0.31418
 48 O    -0.00000    0.00151    0.79690
 49 Mo   -0.00000    0.00932   -3.07773
 50 Mo    0.00000   -0.00031    2.33714
 51 O     2.47528    0.00074   -0.42270
 52 O    -2.47528    0.00074   -0.42270
 53 O     0.00000   -0.00481    2.29944
 54 O    -0.00000    0.01523   -3.00290
 55 Mo    0.00000   -0.01911    0.13281
 56 Mo   -0.00000    0.00572   -0.31216
 57 O     2.58689    0.01410   -0.24432
 58 O    -2.58689    0.01410   -0.24432
 59 O     0.00000   -0.08496    2.37457
 60 O     0.00000    0.00279   -0.15471
 61 Mo    0.00000   -0.29102    0.58619
 62 Mo   -0.00000    0.05984    0.04295
 63 O     0.01204    0.03898   -0.04491
 64 O    -0.01204    0.03898   -0.04491
 65 O     0.00000   -0.03236   -0.05424
 66 O    -0.00000    0.00143   -0.12951
 67 Mo   -0.00000    0.13160   -0.39741
 68 Mo   -0.00000    0.12101    0.03685
 69 O     0.61470    0.65762   -0.27429
 70 O    -0.61470    0.65762   -0.27429
 71 O    -0.00000    0.13327    0.25177
 72 O    -0.00000    0.06595    0.45669
 73 N     0.00000   -0.62902   -0.46704
 74 O    -0.00000    0.10074    0.60879
 75 N     0.00000   -0.03013   -1.04964

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    1.654939   25.571991    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.535715   24.400856    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.904694   25.452210    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.347635   24.412651    ( 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  -2.08   +inf  -641.348115    3      1      
iter:   2  23:53:24  -2.40  -2.53  -645.605701    3      1      
iter:   3  23:56:18  -2.66  -1.74  -641.393916    3      1      
iter:   4  23:59:13  -3.33  -2.46  -641.193538    3      1      
iter:   5  00:02:07  -3.82  -2.96  -641.165513    3      1      
iter:   6  00:05:01  -4.09  -3.28  -641.153914    3      1      
iter:   7  00:07:56  -4.35  -3.55  -641.144962    3      1      
iter:   8  00:10:50  -4.55  -3.36  -641.154774    3      1      
iter:   9  00:13:44  -4.57  -3.49  -641.150122    3      1      
iter:  10  00:16:38  -4.67  -3.72  -641.147777    3      1      
iter:  11  00:19:32  -5.08  -4.02  -641.149409    2      1      
iter:  12  00:22:26  -5.41  -4.01  -641.146912    2      1      
iter:  13  00:25:21  -5.60  -3.90  -641.148990    2      1      
iter:  14  00:28:15  -5.86  -4.06  -641.147937    2      1      
iter:  15  00:31:08  -6.16  -4.24  -641.148027    2      1      
iter:  16  00:34:03  -6.45  -4.41  -641.147889    2      1      
iter:  17  00:36:57  -6.49  -4.41  -641.148562    2      1      
iter:  18  00:39:51  -6.82  -4.56  -641.147473    2      1      
iter:  19  00:42:45  -6.92  -4.27  -641.148319    2      1      
iter:  20  00:45:38  -7.09  -4.73  -641.148469    2      1      
iter:  21  00:48:33  -7.38  -4.80  -641.148438    2      1      
iter:  22  00:51:27  -7.39  -4.91  -641.148230    2      1      
iter:  23  00:54:21  -7.56  -4.99  -641.148542    2      1      

Converged after 23 iterations.

Dipole moment: (-59.229323, -41.907438, -0.522034) |e|*Ang

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

Kinetic:       +239.539051
Potential:     -445.556562
External:        +0.000000
XC:            -447.823377
Entropy (-ST):   -1.393539
Local:          +13.389116
--------------------------
Free energy:   -641.845311
Extrapolated:  -641.148542

Fermi level: -5.35635

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.23278    0.05004
  0   322     -5.21675    0.04410
  0   323     -5.14352    0.02364
  0   324     -5.09810    0.01562

  1   321     -5.48295    0.34669
  1   322     -5.46212    0.32990
  1   323     -5.45849    0.32678
  1   324     -5.38094    0.24941



Forces in eV/Ang:
  0 O    -0.00000    0.00484    0.79135
  1 Mo    0.00000   -0.00181   -3.07556
  2 Mo    0.00000    0.00055    2.35863
  3 O     2.48209    0.00293   -0.42141
  4 O    -2.48209    0.00293   -0.42141
  5 O     0.00000   -0.01243    2.29424
  6 O    -0.00000    0.00418   -3.04497
  7 Mo    0.00000   -0.20361   -0.13171
  8 Mo   -0.00000    0.03795   -0.27182
  9 O     2.60154    0.00349   -0.21042
 10 O    -2.60154    0.00349   -0.21042
 11 O     0.00000   -0.02652    2.07865
 12 O    -0.00000    0.03004   -0.09023
 13 Mo   -0.00000    0.32485    0.52179
 14 Mo    0.00000   -0.01862    0.03820
 15 O     0.00609   -0.02934   -0.03936
 16 O    -0.00609   -0.02934   -0.03936
 17 O     0.00000   -0.22398   -1.51273
 18 O     0.00000   -0.03974    0.01602
 19 Mo    0.00000   -0.23858   -0.13859
 20 Mo    0.00000   -0.26844    1.65760
 21 O     0.49427   -0.50916   -0.09298
 22 O    -0.49427   -0.50916   -0.09298
 23 O     0.00000   -0.09244    0.29919
 24 O     0.00000   -0.00532    0.79569
 25 Mo    0.00000   -0.00659   -3.09640
 26 Mo    0.00000   -0.00170    2.34864
 27 O     2.48480   -0.00259   -0.42238
 28 O    -2.48480   -0.00259   -0.42238
 29 O    -0.00000    0.01334    2.28170
 30 O     0.00000   -0.01964   -3.00577
 31 Mo   -0.00000    0.23738   -0.07525
 32 Mo    0.00000   -0.03440   -0.24502
 33 O     2.60960   -0.01841   -0.24165
 34 O    -2.60960   -0.01841   -0.24165
 35 O    -0.00000    0.06949    2.24987
 36 O     0.00000    0.00619   -0.13338
 37 Mo    0.00000   -0.09536    0.81349
 38 Mo    0.00000   -0.07253    0.13160
 39 O    -0.00017    0.01424   -0.08747
 40 O     0.00017    0.01424   -0.08747
 41 O    -0.00000    0.45951   -1.75320
 42 O    -0.00000    0.05385   -0.12775
 43 Mo   -0.00000    0.24408   -0.47024
 44 Mo    0.00000   -0.00858    2.64199
 45 O     0.93082    0.12947   -0.06230
 46 O    -0.93082    0.12947   -0.06230
 47 O     0.00000   -0.16133    0.31223
 48 O    -0.00000    0.00147    0.79734
 49 Mo   -0.00000    0.00949   -3.07875
 50 Mo    0.00000   -0.00034    2.33606
 51 O     2.47397    0.00077   -0.42310
 52 O    -2.47397    0.00077   -0.42310
 53 O     0.00000   -0.00497    2.29865
 54 O    -0.00000    0.01519   -3.00447
 55 Mo    0.00000   -0.01895    0.13143
 56 Mo   -0.00000    0.00568   -0.31340
 57 O     2.58680    0.01417   -0.24518
 58 O    -2.58680    0.01417   -0.24518
 59 O     0.00000   -0.08498    2.37490
 60 O    -0.00000    0.00481   -0.15665
 61 Mo    0.00000   -0.28946    0.58335
 62 Mo   -0.00000    0.05900    0.04143
 63 O     0.01226    0.03899   -0.04403
 64 O    -0.01226    0.03899   -0.04403
 65 O     0.00000   -0.03187   -0.05421
 66 O    -0.00000    0.00114   -0.12846
 67 Mo   -0.00000    0.13158   -0.38849
 68 Mo   -0.00000    0.11707    0.04567
 69 O     0.60883    0.65467   -0.27871
 70 O    -0.60883    0.65467   -0.27871
 71 O    -0.00000    0.13256    0.24766
 72 O    -0.00000    0.05603    0.32022
 73 N     0.00000   -0.70790   -0.31362
 74 O     0.00000   -0.04125    0.38697
 75 N    -0.00000    0.10803   -0.90215

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    1.692284   25.570877    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.547928   24.400881    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.943542   25.442680    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.358836   24.415417    ( 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  01:03:18  -2.08   +inf  -641.165598    3      1      
iter:   2  01:06:12  -2.80  -2.95  -641.169554    4      1      
iter:   3  01:09:06  -3.21  -2.71  -641.258856    3      1      
iter:   4  01:12:00  -3.60  -2.61  -641.144723    3      1      
iter:   5  01:14:53  -3.88  -3.11  -641.133635    3      1      
iter:   6  01:17:48  -4.16  -3.57  -641.132640    3      1      
iter:   7  01:20:42  -4.27  -3.65  -641.128837    3      1      
iter:   8  01:23:37  -4.30  -3.14  -641.137121    3      1      
iter:   9  01:26:31  -4.69  -3.79  -641.134790    2      1      
iter:  10  01:29:25  -5.16  -4.04  -641.134256    2      1      
iter:  11  01:32:19  -5.45  -3.97  -641.132250    2      1      
iter:  12  01:35:13  -5.55  -3.84  -641.136528    2      1      
iter:  13  01:38:08  -5.76  -3.80  -641.134791    2      1      
iter:  14  01:41:02  -5.98  -4.15  -641.134055    2      1      
iter:  15  01:43:56  -6.04  -4.52  -641.133436    2      1      
iter:  16  01:46:51  -6.49  -4.45  -641.133421    2      1      
iter:  17  01:49:45  -6.60  -4.31  -641.134615    2      1      
iter:  18  01:52:40  -6.94  -4.27  -641.133610    2      1      
iter:  19  01:55:33  -7.23  -4.81  -641.133918    2      1      
iter:  20  01:58:28  -7.25  -4.83  -641.133681    2      1      
iter:  21  02:01:22  -7.38  -5.04  -641.133849    2      1      
iter:  22  02:04:16  -7.70  -5.08  -641.133980    2      1      

Converged after 22 iterations.

Dipole moment: (-59.229281, -41.903205, -0.527993) |e|*Ang

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

Kinetic:       +238.831697
Potential:     -444.987065
External:        +0.000000
XC:            -447.673860
Entropy (-ST):   -1.392761
Local:          +13.391629
--------------------------
Free energy:   -641.830361
Extrapolated:  -641.133980

Fermi level: -5.36234

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.23877    0.05004
  0   322     -5.22419    0.04461
  0   323     -5.14950    0.02364
  0   324     -5.10426    0.01564

  1   321     -5.48868    0.34649
  1   322     -5.46817    0.32994
  1   323     -5.46454    0.32683
  1   324     -5.38685    0.24932



Forces in eV/Ang:
  0 O    -0.00000    0.00485    0.79109
  1 Mo    0.00000   -0.00151   -3.07691
  2 Mo    0.00000    0.00062    2.35798
  3 O     2.48179    0.00290   -0.42155
  4 O    -2.48179    0.00290   -0.42155
  5 O     0.00000   -0.01240    2.29491
  6 O    -0.00000    0.00415   -3.04559
  7 Mo    0.00000   -0.20359   -0.13164
  8 Mo   -0.00000    0.03790   -0.27163
  9 O     2.60222    0.00352   -0.21034
 10 O    -2.60222    0.00352   -0.21034
 11 O     0.00000   -0.02671    2.07901
 12 O    -0.00000    0.03047   -0.08992
 13 Mo   -0.00000    0.31839    0.52158
 14 Mo    0.00000   -0.01768    0.03859
 15 O     0.00611   -0.02924   -0.03921
 16 O    -0.00611   -0.02924   -0.03921
 17 O     0.00000   -0.21251   -1.51019
 18 O     0.00000   -0.03969    0.01558
 19 Mo    0.00000   -0.23673   -0.12998
 20 Mo    0.00000   -0.26618    1.69221
 21 O     0.48472   -0.50643   -0.09169
 22 O    -0.48472   -0.50643   -0.09169
 23 O     0.00000   -0.09617    0.29530
 24 O     0.00000   -0.00530    0.79577
 25 Mo    0.00000   -0.00700   -3.09770
 26 Mo    0.00000   -0.00172    2.34794
 27 O     2.48450   -0.00262   -0.42253
 28 O    -2.48450   -0.00262   -0.42253
 29 O    -0.00000    0.01344    2.28201
 30 O     0.00000   -0.01971   -3.00630
 31 Mo   -0.00000    0.23735   -0.07505
 32 Mo    0.00000   -0.03452   -0.24452
 33 O     2.60984   -0.01836   -0.24146
 34 O    -2.60984   -0.01836   -0.24146
 35 O    -0.00000    0.06943    2.25006
 36 O     0.00000    0.00577   -0.13326
 37 Mo    0.00000   -0.09789    0.81216
 38 Mo    0.00000   -0.07272    0.13097
 39 O    -0.00075    0.01434   -0.08639
 40 O     0.00075    0.01434   -0.08639
 41 O    -0.00000    0.46862   -1.72854
 42 O    -0.00000    0.05359   -0.12738
 43 Mo   -0.00000    0.24803   -0.47040
 44 Mo    0.00000   -0.02656    2.64955
 45 O     0.92666    0.13759   -0.05963
 46 O    -0.92666    0.13759   -0.05963
 47 O     0.00000   -0.16073    0.30991
 48 O    -0.00000    0.00142    0.79729
 49 Mo   -0.00000    0.00974   -3.08007
 50 Mo    0.00000   -0.00035    2.33539
 51 O     2.47363    0.00080   -0.42326
 52 O    -2.47363    0.00080   -0.42326
 53 O     0.00000   -0.00516    2.29896
 54 O    -0.00000    0.01518   -3.00509
 55 Mo    0.00000   -0.01880    0.13154
 56 Mo   -0.00000    0.00567   -0.31304
 57 O     2.58701    0.01430   -0.24507
 58 O    -2.58701    0.01430   -0.24507
 59 O     0.00000   -0.08496    2.37561
 60 O    -0.00000    0.00709   -0.15728
 61 Mo    0.00000   -0.28814    0.58109
 62 Mo   -0.00000    0.05848    0.04164
 63 O     0.01220    0.03914   -0.04313
 64 O    -0.01220    0.03914   -0.04313
 65 O     0.00000   -0.03144   -0.05445
 66 O     0.00000    0.00101   -0.12821
 67 Mo   -0.00000    0.13168   -0.38259
 68 Mo   -0.00000    0.11403    0.05295
 69 O     0.60322    0.65150   -0.28312
 70 O    -0.60322    0.65150   -0.28312
 71 O    -0.00000    0.13141    0.24344
 72 O     0.00000   -0.02288    0.11048
 73 N     0.00000   -0.68133   -0.22161
 74 O     0.00000   -0.13809    0.20609
 75 N    -0.00000    0.14262   -0.73777

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    1.729553   25.569130    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.559328   24.400597    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.982325   25.432886    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.369529   24.418348    ( 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  02:19:22  -2.07   +inf  -641.173068    3      1      
iter:   2  02:22:16  -2.75  -2.83  -641.236145    4      1      
iter:   3  02:25:10  -3.07  -2.48  -641.461143    3      1      
iter:   4  02:28:04  -3.51  -2.37  -641.151269    2      1      
iter:   5  02:30:59  -3.78  -3.00  -641.119044    3      1      
iter:   6  02:33:53  -4.12  -3.54  -641.117639    3      1      
iter:   7  02:36:48  -4.24  -3.68  -641.113701    3      1      
iter:   8  02:39:42  -4.35  -3.18  -641.123525    3      1      
iter:   9  02:42:37  -4.61  -3.64  -641.120039    2      1      
iter:  10  02:45:31  -5.10  -3.92  -641.119465    2      1      
iter:  11  02:48:26  -5.44  -3.95  -641.117284    2      1      
iter:  12  02:51:20  -5.59  -3.92  -641.121798    2      1      
iter:  13  02:54:15  -5.65  -3.74  -641.120051    2      1      
iter:  14  02:57:09  -5.85  -4.06  -641.119071    2      1      
iter:  15  03:00:04  -6.07  -4.43  -641.118843    2      1      
iter:  16  03:02:58  -6.47  -4.53  -641.118059    2      1      
iter:  17  03:05:53  -6.68  -4.25  -641.118575    2      1      
iter:  18  03:08:47  -6.77  -4.69  -641.119313    2      1      
iter:  19  03:11:42  -6.79  -4.37  -641.118195    2      1      
iter:  20  03:14:36  -7.46  -4.53  -641.118223    2      1      

Converged after 20 iterations.

Dipole moment: (-59.229257, -41.900738, -0.536608) |e|*Ang

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

Kinetic:       +238.061372
Potential:     -444.365687
External:        +0.000000
XC:            -447.507523
Entropy (-ST):   -1.393026
Local:          +13.390127
--------------------------
Free energy:   -641.814736
Extrapolated:  -641.118223

Fermi level: -5.36949

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.24700    0.05046
  0   322     -5.23250    0.04503
  0   323     -5.15700    0.02371
  0   324     -5.11169    0.01568

  1   321     -5.49527    0.34606
  1   322     -5.47459    0.32932
  1   323     -5.47230    0.32735
  1   324     -5.39491    0.25032



Forces in eV/Ang:
  0 O    -0.00000    0.00484    0.79042
  1 Mo    0.00000   -0.00120   -3.07569
  2 Mo    0.00000    0.00071    2.36034
  3 O     2.48398    0.00290   -0.42082
  4 O    -2.48398    0.00290   -0.42082
  5 O     0.00000   -0.01243    2.29681
  6 O    -0.00000    0.00415   -3.04432
  7 Mo    0.00000   -0.20351   -0.13004
  8 Mo   -0.00000    0.03789   -0.27021
  9 O     2.60313    0.00354   -0.20987
 10 O    -2.60313    0.00354   -0.20987
 11 O     0.00000   -0.02704    2.07923
 12 O    -0.00000    0.03084   -0.08854
 13 Mo   -0.00000    0.31193    0.52315
 14 Mo    0.00000   -0.01677    0.03977
 15 O     0.00580   -0.02930   -0.03912
 16 O    -0.00580   -0.02930   -0.03912
 17 O     0.00000   -0.19946   -1.51074
 18 O     0.00000   -0.04024    0.01548
 19 Mo    0.00000   -0.23455   -0.12300
 20 Mo    0.00000   -0.26203    1.72824
 21 O     0.47581   -0.50524   -0.09198
 22 O    -0.47581   -0.50524   -0.09198
 23 O     0.00000   -0.09949    0.28789
 24 O     0.00000   -0.00526    0.79546
 25 Mo    0.00000   -0.00744   -3.09642
 26 Mo    0.00000   -0.00171    2.35022
 27 O     2.48667   -0.00266   -0.42182
 28 O    -2.48667   -0.00266   -0.42182
 29 O    -0.00000    0.01356    2.28347
 30 O     0.00000   -0.01992   -3.00484
 31 Mo   -0.00000    0.23729   -0.07332
 32 Mo    0.00000   -0.03468   -0.24283
 33 O     2.61023   -0.01831   -0.24086
 34 O    -2.61023   -0.01831   -0.24086
 35 O    -0.00000    0.06937    2.24996
 36 O     0.00000    0.00556   -0.13248
 37 Mo    0.00000   -0.10042    0.81110
 38 Mo    0.00000   -0.07310    0.13145
 39 O    -0.00180    0.01440   -0.08554
 40 O     0.00180    0.01440   -0.08554
 41 O    -0.00000    0.47923   -1.70622
 42 O    -0.00000    0.05277   -0.12815
 43 Mo   -0.00000    0.25112   -0.47005
 44 Mo    0.00000   -0.04547    2.66859
 45 O     0.92077    0.14560   -0.05062
 46 O    -0.92077    0.14560   -0.05062
 47 O     0.00000   -0.15868    0.30466
 48 O    -0.00000    0.00136    0.79679
 49 Mo   -0.00000    0.01001   -3.07887
 50 Mo    0.00000   -0.00042    2.33769
 51 O     2.47576    0.00084   -0.42256
 52 O    -2.47576    0.00084   -0.42256
 53 O     0.00000   -0.00533    2.30040
 54 O    -0.00000    0.01521   -3.00377
 55 Mo    0.00000   -0.01861    0.13309
 56 Mo   -0.00000    0.00570   -0.31154
 57 O     2.58743    0.01444   -0.24454
 58 O    -2.58743    0.01444   -0.24454
 59 O     0.00000   -0.08485    2.37614
 60 O    -0.00000    0.00956   -0.15754
 61 Mo    0.00000   -0.28684    0.57956
 62 Mo   -0.00000    0.05818    0.04338
 63 O     0.01152    0.03956   -0.04280
 64 O    -0.01152    0.03956   -0.04280
 65 O     0.00000   -0.03039   -0.05436
 66 O    -0.00000    0.00167   -0.12817
 67 Mo   -0.00000    0.13308   -0.37455
 68 Mo   -0.00000    0.10515    0.06075
 69 O     0.59209    0.64681   -0.28215
 70 O    -0.59209    0.64681   -0.28215
 71 O    -0.00000    0.12774    0.23632
 72 O     0.00000   -0.00104   -0.00732
 73 N     0.00000   -0.65685   -0.08021
 74 O     0.00000   -0.21430   -0.02193
 75 N    -0.00000    0.37935   -0.58097

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    1.768516   25.578182    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.554848   24.402847    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.007081   25.415135    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.408713   24.420483    ( 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  -1.94   +inf  -641.472192    2      1      
iter:   2  03:38:37  -2.50  -2.46  -641.748801    3      1      
iter:   3  03:41:32  -2.43  -2.13  -643.862440    3      1      
iter:   4  03:44:27  -2.58  -1.91  -641.387895    4      1      
iter:   5  03:47:21  -2.96  -2.34  -641.201868    3      1      
iter:   6  03:50:16  -3.56  -2.74  -641.175361    3      1      
iter:   7  03:53:09  -3.50  -2.76  -641.091533    3      1      
iter:   8  03:56:03  -4.22  -3.09  -641.098915    3      1      
iter:   9  03:58:58  -3.90  -3.37  -641.089337    3      1      
iter:  10  04:01:52  -3.88  -3.48  -641.094861    3      1      
iter:  11  04:04:46  -4.16  -3.51  -641.094391    3      1      
iter:  12  04:07:41  -4.43  -3.45  -641.091364    3      1      
iter:  13  04:10:35  -4.96  -3.88  -641.088896    2      1      
iter:  14  04:13:29  -5.26  -3.92  -641.094136    2      1      
iter:  15  04:16:24  -5.47  -3.63  -641.090615    2      1      
iter:  16  04:19:18  -5.57  -4.16  -641.089515    2      1      
iter:  17  04:22:12  -6.01  -4.19  -641.089662    2      1      
iter:  18  04:25:07  -6.37  -4.24  -641.089968    2      1      
iter:  19  04:28:01  -6.31  -4.40  -641.090583    2      1      
iter:  20  04:30:56  -6.73  -4.49  -641.089956    2      1      
iter:  21  04:33:51  -7.15  -4.66  -641.090308    2      1      
iter:  22  04:36:45  -7.03  -4.73  -641.089820    2      1      
iter:  23  04:39:39  -7.07  -4.62  -641.090181    2      1      
iter:  24  04:42:34  -7.07  -4.82  -641.090002    2      1      
iter:  25  04:45:28  -7.41  -4.90  -641.090085    2      1      

Converged after 25 iterations.

Dipole moment: (-59.229201, -41.855606, -0.511298) |e|*Ang

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

Kinetic:       +238.991433
Potential:     -445.077509
External:        +0.000000
XC:            -447.703783
Entropy (-ST):   -1.390954
Local:          +13.395251
--------------------------
Free energy:   -641.785562
Extrapolated:  -641.090085

Fermi level: -5.34578

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.22260    0.05020
  0   322     -5.20935    0.04523
  0   323     -5.13349    0.02375
  0   324     -5.08778    0.01565

  1   321     -5.47090    0.34556
  1   322     -5.44984    0.32843
  1   323     -5.44824    0.32705
  1   324     -5.37067    0.24974



Forces in eV/Ang:
  0 O    -0.00000    0.00491    0.79021
  1 Mo    0.00000   -0.00197   -3.07599
  2 Mo    0.00000    0.00072    2.35917
  3 O     2.48301    0.00288   -0.42162
  4 O    -2.48301    0.00288   -0.42162
  5 O     0.00000   -0.01209    2.29602
  6 O    -0.00000    0.00389   -3.04550
  7 Mo    0.00000   -0.20357   -0.13117
  8 Mo   -0.00000    0.03726   -0.26937
  9 O     2.60349    0.00286   -0.21027
 10 O    -2.60349    0.00286   -0.21027
 11 O     0.00000   -0.02708    2.07869
 12 O    -0.00000    0.02482   -0.09208
 13 Mo   -0.00000    0.30661    0.52252
 14 Mo    0.00000   -0.01538    0.03954
 15 O     0.00657   -0.02771   -0.03995
 16 O    -0.00657   -0.02771   -0.03995
 17 O     0.00000   -0.16072   -1.49231
 18 O     0.00000   -0.03937    0.01257
 19 Mo    0.00000   -0.21852   -0.11700
 20 Mo    0.00000   -0.36821    1.88428
 21 O     0.47147   -0.50990   -0.10381
 22 O    -0.47147   -0.50990   -0.10381
 23 O     0.00000   -0.10493    0.28673
 24 O     0.00000   -0.00541    0.79514
 25 Mo    0.00000   -0.00741   -3.09667
 26 Mo    0.00000   -0.00156    2.34856
 27 O     2.48569   -0.00262   -0.42264
 28 O    -2.48569   -0.00262   -0.42264
 29 O    -0.00000    0.01332    2.28275
 30 O     0.00000   -0.02005   -3.00534
 31 Mo   -0.00000    0.23768   -0.07364
 32 Mo    0.00000   -0.03472   -0.24568
 33 O     2.60925   -0.01782   -0.24137
 34 O    -2.60925   -0.01782   -0.24137
 35 O    -0.00000    0.06910    2.25010
 36 O    -0.00000    0.00815   -0.13084
 37 Mo    0.00000   -0.09192    0.79126
 38 Mo    0.00000   -0.07137    0.12525
 39 O    -0.00198    0.01355   -0.08412
 40 O     0.00198    0.01355   -0.08412
 41 O    -0.00000    0.42097   -1.64000
 42 O    -0.00000    0.05359   -0.12243
 43 Mo   -0.00000    0.24542   -0.46791
 44 Mo   -0.00000    0.14992    2.55641
 45 O     0.90485    0.15657   -0.02833
 46 O    -0.90485    0.15657   -0.02833
 47 O     0.00000   -0.17528    0.32615
 48 O    -0.00000    0.00131    0.79588
 49 Mo   -0.00000    0.01083   -3.07882
 50 Mo    0.00000   -0.00052    2.33638
 51 O     2.47467    0.00079   -0.42340
 52 O    -2.47467    0.00079   -0.42340
 53 O     0.00000   -0.00552    2.30116
 54 O    -0.00000    0.01541   -3.00469
 55 Mo    0.00000   -0.01871    0.13243
 56 Mo   -0.00000    0.00642   -0.31889
 57 O     2.58767    0.01475   -0.24472
 58 O    -2.58767    0.01475   -0.24472
 59 O     0.00000   -0.08475    2.37618
 60 O    -0.00000    0.00903   -0.14853
 61 Mo    0.00000   -0.28877    0.57925
 62 Mo   -0.00000    0.05493    0.04489
 63 O     0.00988    0.03946   -0.04205
 64 O    -0.00988    0.03946   -0.04205
 65 O     0.00000   -0.02847   -0.06186
 66 O    -0.00000    0.00072   -0.12897
 67 Mo   -0.00000    0.14610   -0.41938
 68 Mo   -0.00000    0.13401    0.02848
 69 O     0.63628    0.64798   -0.28757
 70 O    -0.63628    0.64798   -0.28757
 71 O    -0.00000    0.13151    0.25119
 72 O     0.00000   -0.25079   -0.98566
 73 N     0.00000   -0.29692    0.72040
 74 O    -0.00000    0.81013    1.57781
 75 N     0.00000   -0.95151   -2.23562

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    1.808504   25.579147    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.557375   24.404808    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.044240   25.407027    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.426680   24.415880    ( 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  -2.03   +inf  -641.541371    3      1      
iter:   2  05:07:33  -2.18  -2.36  -648.951142    36     1      
iter:   3  05:10:28  -2.32  -1.62  -642.252062    3      1      
iter:   4  05:13:22  -3.06  -2.11  -641.238890    3      1      
iter:   5  05:16:16  -3.54  -2.63  -641.144387    3      1      
iter:   6  05:19:10  -3.73  -2.89  -641.088307    3      1      
iter:   7  05:22:05  -4.14  -3.31  -641.096093    3      1      
iter:   8  05:24:59  -4.28  -3.33  -641.083799    3      1      
iter:   9  05:27:54  -4.31  -3.47  -641.079389    3      1      
iter:  10  05:30:49  -4.46  -3.24  -641.085868    2      1      
iter:  11  05:33:44  -4.66  -3.77  -641.086557    2      1      
iter:  12  05:36:38  -5.11  -3.67  -641.080254    2      1      
iter:  13  05:39:33  -5.11  -3.53  -641.086727    3      1      
iter:  14  05:42:27  -5.36  -3.70  -641.086270    3      1      
iter:  15  05:45:22  -5.41  -3.69  -641.085152    2      1      
iter:  16  05:48:17  -5.67  -4.00  -641.083646    2      1      
iter:  17  05:51:12  -6.01  -4.40  -641.083435    2      1      
iter:  18  05:54:07  -6.20  -4.44  -641.082732    2      1      
iter:  19  05:57:01  -6.42  -4.14  -641.084218    1      1      
iter:  20  05:59:56  -6.95  -4.45  -641.084028    2      1      
iter:  21  06:02:51  -7.42  -4.60  -641.083927    2      1      

Converged after 21 iterations.

Dipole moment: (-59.229328, -41.853697, -0.534842) |e|*Ang

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

Kinetic:       +237.392169
Potential:     -443.811031
External:        +0.000000
XC:            -447.365198
Entropy (-ST):   -1.388127
Local:          +13.394196
--------------------------
Free energy:   -641.777991
Extrapolated:  -641.083927

Fermi level: -5.36909

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.24543    0.05001
  0   322     -5.23330    0.04547
  0   323     -5.15648    0.02369
  0   324     -5.11110    0.01566

  1   321     -5.49382    0.34526
  1   322     -5.47265    0.32801
  1   323     -5.47129    0.32684
  1   324     -5.39343    0.24914



Forces in eV/Ang:
  0 O    -0.00000    0.00497    0.79228
  1 Mo    0.00000   -0.00202   -3.07960
  2 Mo    0.00000    0.00074    2.35598
  3 O     2.48145    0.00291   -0.42274
  4 O    -2.48145    0.00291   -0.42274
  5 O     0.00000   -0.01196    2.29405
  6 O    -0.00000    0.00378   -3.04622
  7 Mo    0.00000   -0.20346   -0.13125
  8 Mo   -0.00000    0.03698   -0.26620
  9 O     2.60399    0.00261   -0.20939
 10 O    -2.60399    0.00261   -0.20939
 11 O     0.00000   -0.02724    2.07873
 12 O    -0.00000    0.02308   -0.09468
 13 Mo   -0.00000    0.30095    0.52065
 14 Mo    0.00000   -0.01568    0.03912
 15 O     0.00682   -0.02754   -0.04009
 16 O    -0.00682   -0.02754   -0.04009
 17 O     0.00000   -0.13051   -1.48180
 18 O     0.00000   -0.03896    0.01222
 19 Mo    0.00000   -0.21467   -0.10601
 20 Mo    0.00000   -0.43714    1.95348
 21 O     0.46621   -0.50826   -0.10893
 22 O    -0.46621   -0.50826   -0.10893
 23 O     0.00000   -0.10974    0.27358
 24 O     0.00000   -0.00542    0.79742
 25 Mo    0.00000   -0.00774   -3.10038
 26 Mo    0.00000   -0.00153    2.34527
 27 O     2.48414   -0.00268   -0.42375
 28 O    -2.48414   -0.00268   -0.42375
 29 O    -0.00000    0.01329    2.28065
 30 O     0.00000   -0.02003   -3.00591
 31 Mo   -0.00000    0.23783   -0.07353
 32 Mo    0.00000   -0.03457   -0.24247
 33 O     2.60890   -0.01774   -0.24056
 34 O    -2.60890   -0.01774   -0.24056
 35 O    -0.00000    0.06896    2.25021
 36 O    -0.00000    0.00956   -0.13289
 37 Mo    0.00000   -0.09146    0.78379
 38 Mo    0.00000   -0.07169    0.12427
 39 O    -0.00188    0.01368   -0.08299
 40 O     0.00188    0.01368   -0.08299
 41 O    -0.00000    0.41234   -1.64710
 42 O    -0.00000    0.05240   -0.12150
 43 Mo   -0.00000    0.25064   -0.46008
 44 Mo   -0.00000    0.20211    2.56552
 45 O     0.89628    0.15571   -0.01774
 46 O    -0.89628    0.15571   -0.01774
 47 O     0.00000   -0.17073    0.31203
 48 O    -0.00000    0.00127    0.79786
 49 Mo   -0.00000    0.01127   -3.08238
 50 Mo    0.00000   -0.00057    2.33317
 51 O     2.47307    0.00082   -0.42452
 52 O    -2.47307    0.00082   -0.42452
 53 O     0.00000   -0.00564    2.29959
 54 O    -0.00000    0.01528   -3.00548
 55 Mo    0.00000   -0.01864    0.13238
 56 Mo   -0.00000    0.00649   -0.31835
 57 O     2.58790    0.01507   -0.24391
 58 O    -2.58790    0.01507   -0.24391
 59 O     0.00000   -0.08466    2.37655
 60 O    -0.00000    0.01140   -0.14774
 61 Mo    0.00000   -0.29016    0.58015
 62 Mo   -0.00000    0.05531    0.04559
 63 O     0.01011    0.03961   -0.04206
 64 O    -0.01011    0.03961   -0.04206
 65 O     0.00000   -0.02710   -0.06603
 66 O    -0.00000    0.00230   -0.13059
 67 Mo   -0.00000    0.14386   -0.40427
 68 Mo   -0.00000    0.12706    0.04114
 69 O     0.64393    0.65591   -0.30795
 70 O    -0.64393    0.65591   -0.30795
 71 O    -0.00000    0.12607    0.23875
 72 O     0.00000   -0.43812   -1.35809
 73 N     0.00000   -0.08237    1.11381
 74 O    -0.00000    0.49425    1.05781
 75 N     0.00000   -0.76298   -1.59325

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    1.848468   25.580849    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.557782   24.407228    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.080921   25.398647    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.446848   24.412248    ( 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  06:17:44  -2.04   +inf  -641.328183    3      1      
iter:   2  06:20:39  -2.46  -2.51  -643.277395    37     1      
iter:   3  06:23:33  -2.51  -1.88  -642.494990    3      1      
iter:   4  06:26:28  -3.09  -2.06  -641.187387    3      1      
iter:   5  06:29:22  -3.48  -2.68  -641.094191    3      1      
iter:   6  06:32:17  -3.75  -3.07  -641.066099    3      1      
iter:   7  06:35:11  -4.17  -3.33  -641.063963    3      1      
iter:   8  06:38:05  -4.41  -3.37  -641.063371    3      1      
iter:   9  06:40:59  -4.28  -3.59  -641.056642    3      1      
iter:  10  06:43:54  -4.43  -3.15  -641.069214    3      1      
iter:  11  06:46:48  -4.69  -3.38  -641.067656    3      1      
iter:  12  06:49:42  -5.01  -3.45  -641.060001    2      1      
iter:  13  06:52:37  -5.31  -3.88  -641.064555    2      1      
iter:  14  06:55:31  -5.30  -3.71  -641.060759    2      1      
iter:  15  06:58:25  -5.73  -4.23  -641.061231    2      1      
iter:  16  07:01:19  -6.22  -4.28  -641.061396    2      1      
iter:  17  07:04:13  -6.46  -4.40  -641.061010    2      1      
iter:  18  07:07:07  -6.44  -4.53  -641.061206    2      1      
iter:  19  07:10:01  -6.69  -4.55  -641.060621    2      1      
iter:  20  07:12:55  -6.96  -4.39  -641.061048    2      1      
iter:  21  07:15:49  -7.17  -4.72  -641.060954    2      1      
iter:  22  07:18:43  -7.08  -4.69  -641.060798    2      1      
iter:  23  07:21:37  -7.25  -4.51  -641.061158    2      1      
iter:  24  07:24:31  -7.70  -5.12  -641.061051    2      1      

Converged after 24 iterations.

Dipole moment: (-59.229486, -41.848242, -0.557452) |e|*Ang

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

Kinetic:       +235.794820
Potential:     -442.538719
External:        +0.000000
XC:            -447.020502
Entropy (-ST):   -1.386488
Local:          +13.396595
--------------------------
Free energy:   -641.754294
Extrapolated:  -641.061051

Fermi level: -5.39000

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.26693    0.05024
  0   322     -5.25457    0.04559
  0   323     -5.17757    0.02372
  0   324     -5.13193    0.01564

  1   321     -5.51397    0.34468
  1   322     -5.49240    0.32700
  1   323     -5.49201    0.32666
  1   324     -5.41482    0.24966



Forces in eV/Ang:
  0 O    -0.00000    0.00502    0.79220
  1 Mo    0.00000   -0.00229   -3.07801
  2 Mo    0.00000    0.00077    2.35973
  3 O     2.48240    0.00289   -0.42116
  4 O    -2.48240    0.00289   -0.42116
  5 O     0.00000   -0.01185    2.29609
  6 O    -0.00000    0.00363   -3.04616
  7 Mo    0.00000   -0.20344   -0.13129
  8 Mo   -0.00000    0.03677   -0.26621
  9 O     2.60478    0.00242   -0.21001
 10 O    -2.60478    0.00242   -0.21001
 11 O     0.00000   -0.02723    2.07877
 12 O    -0.00000    0.02097   -0.09563
 13 Mo   -0.00000    0.29458    0.52089
 14 Mo    0.00000   -0.01522    0.03823
 15 O     0.00671   -0.02688   -0.03985
 16 O    -0.00671   -0.02688   -0.03985
 17 O     0.00000   -0.09629   -1.46833
 18 O     0.00000   -0.03877    0.01046
 19 Mo    0.00000   -0.20979   -0.09032
 20 Mo    0.00000   -0.51841    2.03144
 21 O     0.45776   -0.50758   -0.11394
 22 O    -0.45776   -0.50758   -0.11394
 23 O     0.00000   -0.11514    0.26416
 24 O     0.00000   -0.00544    0.79744
 25 Mo    0.00000   -0.00796   -3.09887
 26 Mo    0.00000   -0.00150    2.34889
 27 O     2.48510   -0.00266   -0.42219
 28 O    -2.48510   -0.00266   -0.42219
 29 O    -0.00000    0.01322    2.28243
 30 O     0.00000   -0.02022   -3.00569
 31 Mo   -0.00000    0.23802   -0.07302
 32 Mo    0.00000   -0.03451   -0.24272
 33 O     2.60879   -0.01767   -0.24120
 34 O    -2.60879   -0.01767   -0.24120
 35 O    -0.00000    0.06864    2.25044
 36 O    -0.00000    0.01110   -0.13342
 37 Mo    0.00000   -0.09127    0.77620
 38 Mo    0.00000   -0.07135    0.12320
 39 O    -0.00262    0.01326   -0.08167
 40 O     0.00262    0.01326   -0.08167
 41 O    -0.00000    0.39746   -1.63814
 42 O    -0.00000    0.05170   -0.12285
 43 Mo   -0.00000    0.25316   -0.44827
 44 Mo   -0.00000    0.26178    2.55437
 45 O     0.88085    0.15696   -0.00692
 46 O    -0.88085    0.15696   -0.00692
 47 O     0.00000   -0.16918    0.30813
 48 O    -0.00000    0.00121    0.79746
 49 Mo   -0.00000    0.01184   -3.08097
 50 Mo    0.00000   -0.00060    2.33689
 51 O     2.47404    0.00083   -0.42297
 52 O    -2.47404    0.00083   -0.42297
 53 O     0.00000   -0.00572    2.30195
 54 O    -0.00000    0.01537   -3.00551
 55 Mo    0.00000   -0.01853    0.13257
 56 Mo   -0.00000    0.00664   -0.32177
 57 O     2.58852    0.01535   -0.24446
 58 O    -2.58852    0.01535   -0.24446
 59 O     0.00000   -0.08464    2.37685
 60 O    -0.00000    0.01356   -0.14441
 61 Mo    0.00000   -0.29031    0.58246
 62 Mo   -0.00000    0.05435    0.04757
 63 O     0.00852    0.03983   -0.04200
 64 O    -0.00852    0.03983   -0.04200
 65 O     0.00000   -0.02561   -0.06939
 66 O    -0.00000    0.00249   -0.13342
 67 Mo   -0.00000    0.14538   -0.39021
 68 Mo   -0.00000    0.12786    0.04697
 69 O     0.65768    0.66384   -0.33124
 70 O    -0.65768    0.66384   -0.33124
 71 O    -0.00000    0.12230    0.23292
 72 O     0.00000   -0.69518   -1.90581
 73 N    -0.00000    0.22556    1.52088
 74 O    -0.00000    0.35147    0.67518
 75 N     0.00000   -0.73936   -1.22815

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    1.888451   25.582011    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.557371   24.408926    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.118528   25.388952    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.467854   24.409858    ( 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  -2.02   +inf  -641.499598    3      1      
iter:   2  07:34:03  -2.17  -2.35  -649.253460    36     1      
iter:   3  07:36:58  -2.32  -1.61  -642.091582    3      1      
iter:   4  07:39:52  -3.06  -2.13  -641.176960    3      1      
iter:   5  07:42:46  -3.51  -2.64  -641.080240    3      1      
iter:   6  07:45:40  -3.64  -2.92  -641.026723    3      1      
iter:   7  07:48:34  -4.06  -3.28  -641.034218    3      1      
iter:   8  07:51:28  -4.26  -3.33  -641.023488    3      1      
iter:   9  07:54:22  -4.33  -3.43  -641.019978    2      1      
iter:  10  07:57:16  -4.41  -3.29  -641.028086    2      1      
iter:  11  08:00:11  -4.73  -3.59  -641.024599    2      1      
iter:  12  08:03:05  -5.00  -3.87  -641.024303    2      1      
iter:  13  08:06:00  -5.02  -4.04  -641.023498    2      1      
iter:  14  08:08:54  -5.43  -4.19  -641.025642    2      1      
iter:  15  08:11:48  -5.94  -3.93  -641.024617    2      1      
iter:  16  08:14:43  -6.18  -4.16  -641.023904    2      1      
iter:  17  08:17:38  -6.52  -4.27  -641.024301    2      1      
iter:  18  08:20:32  -6.42  -4.31  -641.024857    2      1      
iter:  19  08:23:27  -6.52  -4.13  -641.023695    2      1      
iter:  20  08:26:21  -6.69  -4.68  -641.024262    2      1      
iter:  21  08:29:16  -6.99  -4.63  -641.023984    2      1      
iter:  22  08:32:11  -7.48  -5.03  -641.023880    2      1      

Converged after 22 iterations.

Dipole moment: (-59.229553, -41.838710, -0.578160) |e|*Ang

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

Kinetic:       +234.364223
Potential:     -441.397085
External:        +0.000000
XC:            -446.697321
Entropy (-ST):   -1.384182
Local:          +13.398394
--------------------------
Free energy:   -641.715971
Extrapolated:  -641.023880

Fermi level: -5.40997

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.28680    0.05020
  0   322     -5.27520    0.04583
  0   323     -5.19752    0.02372
  0   324     -5.15202    0.01566

  1   321     -5.53333    0.34420
  1   322     -5.51242    0.32705
  1   323     -5.51078    0.32562
  1   324     -5.43465    0.24950



Forces in eV/Ang:
  0 O    -0.00000    0.00509    0.79398
  1 Mo    0.00000   -0.00246   -3.07982
  2 Mo    0.00000    0.00079    2.35757
  3 O     2.48190    0.00288   -0.42185
  4 O    -2.48190    0.00288   -0.42185
  5 O     0.00000   -0.01168    2.29546
  6 O    -0.00000    0.00347   -3.04636
  7 Mo    0.00000   -0.20335   -0.13047
  8 Mo   -0.00000    0.03656   -0.26323
  9 O     2.60542    0.00214   -0.20929
 10 O    -2.60542    0.00214   -0.20929
 11 O     0.00000   -0.02744    2.07940
 12 O    -0.00000    0.01884   -0.09746
 13 Mo   -0.00000    0.28710    0.51996
 14 Mo    0.00000   -0.01512    0.03781
 15 O     0.00706   -0.02648   -0.04013
 16 O    -0.00706   -0.02648   -0.04013
 17 O     0.00000   -0.06157   -1.46184
 18 O     0.00000   -0.03846    0.00972
 19 Mo    0.00000   -0.20348   -0.07744
 20 Mo    0.00000   -0.59844    2.10536
 21 O     0.45002   -0.50678   -0.11956
 22 O    -0.45002   -0.50678   -0.11956
 23 O     0.00000   -0.12009    0.25039
 24 O     0.00000   -0.00547    0.79948
 25 Mo    0.00000   -0.00832   -3.10076
 26 Mo    0.00000   -0.00140    2.34658
 27 O     2.48461   -0.00268   -0.42287
 28 O    -2.48461   -0.00268   -0.42287
 29 O    -0.00000    0.01318    2.28162
 30 O     0.00000   -0.02031   -3.00555
 31 Mo   -0.00000    0.23814   -0.07195
 32 Mo    0.00000   -0.03444   -0.24018
 33 O     2.60852   -0.01754   -0.24054
 34 O    -2.60852   -0.01754   -0.24054
 35 O    -0.00000    0.06856    2.25108
 36 O    -0.00000    0.01286   -0.13435
 37 Mo    0.00000   -0.09111    0.76582
 38 Mo    0.00000   -0.07133    0.12147
 39 O    -0.00248    0.01335   -0.08034
 40 O     0.00248    0.01335   -0.08034
 41 O    -0.00000    0.38296   -1.62165
 42 O    -0.00000    0.05050   -0.12174
 43 Mo   -0.00000    0.25570   -0.43736
 44 Mo   -0.00000    0.32817    2.53953
 45 O     0.86555    0.16020    0.00696
 46 O    -0.86555    0.16020    0.00696
 47 O     0.00000   -0.16776    0.30041
 48 O    -0.00000    0.00115    0.79905
 49 Mo   -0.00000    0.01246   -3.08275
 50 Mo    0.00000   -0.00072    2.33469
 51 O     2.47348    0.00085   -0.42366
 52 O    -2.47348    0.00085   -0.42366
 53 O     0.00000   -0.00590    2.30174
 54 O    -0.00000    0.01537   -3.00557
 55 Mo    0.00000   -0.01841    0.13341
 56 Mo   -0.00000    0.00678   -0.32229
 57 O     2.58891    0.01567   -0.24369
 58 O    -2.58891    0.01567   -0.24369
 59 O     0.00000   -0.08460    2.37762
 60 O    -0.00000    0.01573   -0.14152
 61 Mo    0.00000   -0.29049    0.58232
 62 Mo   -0.00000    0.05410    0.04913
 63 O     0.00781    0.03978   -0.04194
 64 O    -0.00781    0.03978   -0.04194
 65 O     0.00000   -0.02360   -0.07340
 66 O    -0.00000    0.00354   -0.13517
 67 Mo   -0.00000    0.14614   -0.38143
 68 Mo   -0.00000    0.12756    0.05236
 69 O     0.66937    0.66775   -0.34805
 70 O    -0.66937    0.66775   -0.34805
 71 O    -0.00000    0.11771    0.22505
 72 O     0.00000   -0.91583   -2.39865
 73 N    -0.00000    0.57746    1.99252
 74 O    -0.00000    0.25795    0.42866
 75 N     0.00000   -0.65269   -0.97967

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    1.928432   25.583252    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.556266   24.411203    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.154869   25.379374    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.487696   24.406493    ( 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  -2.02   +inf  -641.553851    3      1      
iter:   2  08:45:14  -2.10  -2.31  -650.491680    36     1      
iter:   3  08:48:08  -2.23  -1.57  -642.378297    34     1      
iter:   4  08:51:01  -2.97  -2.07  -641.176089    3      1      
iter:   5  08:53:56  -3.43  -2.56  -641.052212    3      1      
iter:   6  08:56:49  -3.54  -2.82  -640.978984    3      1      
iter:   7  08:59:43  -4.01  -3.19  -640.986007    3      1      
iter:   8  09:02:37  -4.16  -3.29  -640.975380    3      1      
iter:   9  09:05:31  -4.23  -3.42  -640.970800    3      1      
iter:  10  09:08:25  -4.42  -3.26  -640.972870    2      1      
iter:  11  09:11:19  -4.47  -3.58  -640.984442    2      1      
iter:  12  09:14:12  -5.00  -3.30  -640.973741    2      1      
iter:  13  09:17:06  -5.10  -3.82  -640.976721    3      1      
iter:  14  09:20:00  -5.24  -3.68  -640.974812    3      1      
iter:  15  09:22:54  -5.14  -3.75  -640.975872    2      1      
iter:  16  09:25:48  -5.52  -3.94  -640.974364    2      1      
iter:  17  09:28:42  -6.04  -4.36  -640.975394    2      1      
iter:  18  09:31:35  -6.10  -4.08  -640.973970    2      1      
iter:  19  09:34:29  -6.33  -4.46  -640.974060    2      1      
iter:  20  09:37:23  -6.79  -4.56  -640.974352    2      1      
iter:  21  09:40:17  -6.86  -4.46  -640.974581    2      1      
iter:  22  09:43:12  -6.97  -4.61  -640.973936    2      1      
iter:  23  09:46:05  -7.41  -4.58  -640.974291    2      1      

Converged after 23 iterations.

Dipole moment: (-59.229736, -41.830885, -0.601983) |e|*Ang

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

Kinetic:       +232.762209
Potential:     -440.113309
External:        +0.000000
XC:            -446.330936
Entropy (-ST):   -1.381796
Local:          +13.398644
--------------------------
Free energy:   -641.665189
Extrapolated:  -640.974291

Fermi level: -5.43288

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.30967    0.05018
  0   322     -5.29865    0.04603
  0   323     -5.22039    0.02371
  0   324     -5.17482    0.01564

  1   321     -5.55559    0.34370
  1   322     -5.53525    0.32697
  1   323     -5.53239    0.32448
  1   324     -5.45742    0.24936



Forces in eV/Ang:
  0 O    -0.00000    0.00516    0.79535
  1 Mo    0.00000   -0.00266   -3.08068
  2 Mo    0.00000    0.00082    2.35731
  3 O     2.48146    0.00288   -0.42170
  4 O    -2.48146    0.00288   -0.42170
  5 O     0.00000   -0.01152    2.29534
  6 O    -0.00000    0.00335   -3.04680
  7 Mo    0.00000   -0.20324   -0.13101
  8 Mo   -0.00000    0.03642   -0.26187
  9 O     2.60601    0.00189   -0.20968
 10 O    -2.60601    0.00189   -0.20968
 11 O     0.00000   -0.02754    2.07903
 12 O    -0.00000    0.01702   -0.09927
 13 Mo   -0.00000    0.27915    0.51740
 14 Mo    0.00000   -0.01513    0.03648
 15 O     0.00728   -0.02578   -0.04043
 16 O    -0.00728   -0.02578   -0.04043
 17 O     0.00000   -0.02613   -1.45256
 18 O     0.00000   -0.03788    0.00869
 19 Mo    0.00000   -0.19823   -0.06335
 20 Mo    0.00000   -0.68144    2.18212
 21 O     0.44157   -0.50553   -0.12514
 22 O    -0.44157   -0.50553   -0.12514
 23 O     0.00000   -0.12387    0.23636
 24 O     0.00000   -0.00550    0.80107
 25 Mo    0.00000   -0.00868   -3.10172
 26 Mo    0.00000   -0.00137    2.34614
 27 O     2.48418   -0.00269   -0.42273
 28 O    -2.48418   -0.00269   -0.42273
 29 O    -0.00000    0.01310    2.28131
 30 O     0.00000   -0.02042   -3.00576
 31 Mo   -0.00000    0.23828   -0.07218
 32 Mo    0.00000   -0.03440   -0.23911
 33 O     2.60826   -0.01742   -0.24098
 34 O    -2.60826   -0.01742   -0.24098
 35 O    -0.00000    0.06838    2.25079
 36 O    -0.00000    0.01433   -0.13559
 37 Mo    0.00000   -0.09114    0.75408
 38 Mo    0.00000   -0.07089    0.11960
 39 O    -0.00241    0.01302   -0.07922
 40 O     0.00241    0.01302   -0.07922
 41 O    -0.00000    0.36917   -1.61050
 42 O    -0.00000    0.04950   -0.12112
 43 Mo   -0.00000    0.25911   -0.42435
 44 Mo   -0.00000    0.38732    2.52195
 45 O     0.85077    0.16181    0.02057
 46 O    -0.85077    0.16181    0.02057
 47 O     0.00000   -0.16644    0.29222
 48 O    -0.00000    0.00110    0.80021
 49 Mo   -0.00000    0.01308   -3.08367
 50 Mo    0.00000   -0.00077    2.33433
 51 O     2.47303    0.00088   -0.42354
 52 O    -2.47303    0.00088   -0.42354
 53 O     0.00000   -0.00604    2.30199
 54 O    -0.00000    0.01537   -3.00601
 55 Mo    0.00000   -0.01833    0.13307
 56 Mo   -0.00000    0.00691   -0.32441
 57 O     2.58932    0.01597   -0.24404
 58 O    -2.58932    0.01597   -0.24404
 59 O     0.00000   -0.08455    2.37751
 60 O    -0.00000    0.01805   -0.13876
 61 Mo    0.00000   -0.29059    0.58196
 62 Mo   -0.00000    0.05358    0.05020
 63 O     0.00704    0.03983   -0.04220
 64 O    -0.00704    0.03983   -0.04220
 65 O     0.00000   -0.02140   -0.07791
 66 O    -0.00000    0.00429   -0.13773
 67 Mo   -0.00000    0.14600   -0.36964
 68 Mo   -0.00000    0.12751    0.05938
 69 O     0.68201    0.67337   -0.36913
 70 O    -0.68201    0.67337   -0.36913
 71 O    -0.00000    0.11323    0.21675
 72 O     0.00000   -1.26462   -2.92012
 73 N    -0.00000    0.97423    2.41824
 74 O    -0.00000    0.04623    0.12190
 75 N     0.00000   -0.55508   -0.62375

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    1.968415   25.584419    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.553416   24.413304    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.190090   25.370088    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.507955   24.401272    ( 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  -2.01   +inf  -641.564872    4      1      
iter:   2  09:56:52  -2.06  -2.28  -651.124271    33     1      
iter:   3  09:59:46  -2.17  -1.56  -642.681033    35     1      
iter:   4  10:02:41  -2.89  -2.02  -641.158862    3      1      
iter:   5  10:05:35  -3.34  -2.51  -641.002246    3      1      
iter:   6  10:08:29  -3.46  -2.77  -640.915309    3      1      
iter:   7  10:11:23  -3.94  -3.14  -640.920960    3      1      
iter:   8  10:14:17  -4.06  -3.23  -640.909401    3      1      
iter:   9  10:17:12  -4.13  -3.38  -640.904114    3      1      
iter:  10  10:20:06  -4.39  -3.18  -640.905604    2      1      
iter:  11  10:23:01  -4.33  -3.45  -640.926225    2      1      
iter:  12  10:25:55  -4.79  -3.11  -640.907539    2      1      
iter:  13  10:28:49  -4.99  -3.77  -640.910864    2      1      
iter:  14  10:31:44  -5.14  -3.59  -640.907532    3      1      
iter:  15  10:34:38  -5.04  -3.69  -640.908484    3      1      
iter:  16  10:37:33  -5.47  -3.99  -640.907592    2      1      
iter:  17  10:40:28  -5.85  -4.25  -640.907667    2      1      
iter:  18  10:43:22  -5.94  -4.26  -640.906464    2      1      
iter:  19  10:46:17  -6.41  -4.26  -640.907575    2      1      
iter:  20  10:49:11  -6.62  -4.34  -640.908025    2      1      
iter:  21  10:52:06  -6.91  -4.23  -640.907595    2      1      
iter:  22  10:55:00  -7.01  -4.47  -640.907104    2      1      
iter:  23  10:57:55  -7.34  -4.91  -640.907351    2      1      
iter:  24  11:00:49  -7.39  -4.83  -640.907083    2      1      
iter:  25  11:03:46  -7.83  -5.04  -640.907120    2      1      

Converged after 25 iterations.

Dipole moment: (-59.229910, -41.821996, -0.631365) |e|*Ang

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

Kinetic:       +230.993943
Potential:     -438.692103
External:        +0.000000
XC:            -445.918102
Entropy (-ST):   -1.379452
Local:          +13.398869
--------------------------
Free energy:   -641.596846
Extrapolated:  -640.907120

Fermi level: -5.46098

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.33794    0.05025
  0   322     -5.32714    0.04617
  0   323     -5.24851    0.02371
  0   324     -5.20285    0.01563

  1   321     -5.58303    0.34318
  1   322     -5.56332    0.32695
  1   323     -5.55884    0.32303
  1   324     -5.48556    0.24939



Forces in eV/Ang:
  0 O    -0.00000    0.00525    0.79576
  1 Mo    0.00000   -0.00294   -3.08183
  2 Mo    0.00000    0.00083    2.35846
  3 O     2.48168    0.00286   -0.42130
  4 O    -2.48168    0.00286   -0.42130
  5 O     0.00000   -0.01133    2.29645
  6 O    -0.00000    0.00317   -3.04688
  7 Mo    0.00000   -0.20317   -0.13119
  8 Mo   -0.00000    0.03628   -0.26112
  9 O     2.60689    0.00166   -0.20993
 10 O    -2.60689    0.00166   -0.20993
 11 O     0.00000   -0.02754    2.07926
 12 O    -0.00000    0.01497   -0.10105
 13 Mo   -0.00000    0.27176    0.51581
 14 Mo    0.00000   -0.01505    0.03621
 15 O     0.00751   -0.02506   -0.03991
 16 O    -0.00751   -0.02506   -0.03991
 17 O    -0.00000    0.01110   -1.44472
 18 O     0.00000   -0.03787    0.00746
 19 Mo    0.00000   -0.19368   -0.04833
 20 Mo    0.00000   -0.77147    2.24880
 21 O     0.43345   -0.50430   -0.13197
 22 O    -0.43345   -0.50430   -0.13197
 23 O     0.00000   -0.12928    0.22165
 24 O     0.00000   -0.00551    0.80166
 25 Mo    0.00000   -0.00901   -3.10303
 26 Mo    0.00000   -0.00133    2.34715
 27 O     2.48443   -0.00268   -0.42233
 28 O    -2.48443   -0.00268   -0.42233
 29 O    -0.00000    0.01300    2.28222
 30 O     0.00000   -0.02052   -3.00567
 31 Mo   -0.00000    0.23846   -0.07186
 32 Mo    0.00000   -0.03434   -0.23856
 33 O     2.60825   -0.01734   -0.24131
 34 O    -2.60825   -0.01734   -0.24131
 35 O    -0.00000    0.06811    2.25154
 36 O    -0.00000    0.01608   -0.13688
 37 Mo    0.00000   -0.09131    0.74455
 38 Mo    0.00000   -0.07063    0.11823
 39 O    -0.00275    0.01273   -0.07753
 40 O     0.00275    0.01273   -0.07753
 41 O    -0.00000    0.35270   -1.60505
 42 O    -0.00000    0.04875   -0.12171
 43 Mo   -0.00000    0.26119   -0.41004
 44 Mo   -0.00000    0.45218    2.49332
 45 O     0.83241    0.16182    0.03183
 46 O    -0.83241    0.16182    0.03183
 47 O     0.00000   -0.16350    0.28318
 48 O    -0.00000    0.00102    0.80033
 49 Mo   -0.00000    0.01375   -3.08493
 50 Mo    0.00000   -0.00081    2.33545
 51 O     2.47324    0.00089   -0.42314
 52 O    -2.47324    0.00089   -0.42314
 53 O     0.00000   -0.00616    2.30355
 54 O    -0.00000    0.01539   -3.00612
 55 Mo    0.00000   -0.01826    0.13309
 56 Mo   -0.00000    0.00704   -0.32761
 57 O     2.59009    0.01626   -0.24425
 58 O    -2.59009    0.01626   -0.24425
 59 O     0.00000   -0.08453    2.37815
 60 O    -0.00000    0.02032   -0.13508
 61 Mo    0.00000   -0.29115    0.58378
 62 Mo   -0.00000    0.05299    0.05224
 63 O     0.00600    0.03986   -0.04191
 64 O    -0.00600    0.03986   -0.04191
 65 O     0.00000   -0.01869   -0.08165
 66 O    -0.00000    0.00497   -0.13990
 67 Mo   -0.00000    0.14791   -0.35506
 68 Mo   -0.00000    0.12820    0.06600
 69 O     0.69924    0.68190   -0.39560
 70 O    -0.69924    0.68190   -0.39560
 71 O    -0.00000    0.10780    0.20679
 72 O     0.00000   -1.60578   -3.48775
 73 N    -0.00000    1.43277    2.89374
 74 O     0.00000   -0.13258   -0.24344
 75 N     0.00000   -0.51589   -0.24201

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    2.007738   25.585877    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.547625   24.414911    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.223251   25.361382    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.527948   24.392422    ( 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  11:10:38  -2.01   +inf  -641.715294    4      1      
iter:   2  11:13:43  -1.95  -2.21  -654.752636    33     1      
iter:   3  11:16:48  -2.04  -1.49  -643.170486    36     1      
iter:   4  11:19:54  -2.84  -1.95  -641.176542    3      1      
iter:   5  11:23:00  -3.27  -2.42  -640.938524    3      1      
iter:   6  11:26:07  -3.31  -2.70  -640.821789    3      1      
iter:   7  11:29:06  -3.79  -3.17  -640.836070    3      1      
iter:   8  11:32:05  -3.85  -3.12  -640.811747    3      1      
iter:   9  11:35:04  -4.18  -3.15  -640.814196    3      1      
iter:  10  11:38:04  -4.09  -3.41  -640.831388    3      1      
iter:  11  11:41:04  -4.34  -3.14  -640.814303    2      1      
iter:  12  11:44:04  -4.76  -3.60  -640.812168    2      1      
iter:  13  11:47:04  -4.89  -3.68  -640.818225    3      1      
iter:  14  11:50:04  -4.80  -3.42  -640.817070    3      1      
iter:  15  11:53:03  -4.90  -3.51  -640.809393    2      1      
iter:  16  11:56:05  -5.44  -3.77  -640.812150    2      1      
iter:  17  11:59:10  -5.88  -4.17  -640.812227    2      1      
iter:  18  12:02:16  -6.10  -4.19  -640.811154    2      1      
iter:  19  12:05:22  -6.19  -4.26  -640.812439    2      1      
iter:  20  12:08:27  -6.59  -4.28  -640.811527    2      1      
iter:  21  12:11:33  -6.71  -4.49  -640.811528    2      1      
iter:  22  12:14:38  -6.91  -4.50  -640.811728    2      1      
iter:  23  12:17:45  -7.14  -4.76  -640.811760    2      1      
iter:  24  12:20:50  -7.33  -4.90  -640.811753    2      1      
iter:  25  12:23:56  -7.48  -5.05  -640.811512    2      1      

Converged after 25 iterations.

Dipole moment: (-59.230230, -41.813696, -0.670734) |e|*Ang

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

Kinetic:       +228.998116
Potential:     -437.088224
External:        +0.000000
XC:            -445.433517
Entropy (-ST):   -1.376949
Local:          +13.400588
--------------------------
Free energy:   -641.499986
Extrapolated:  -640.811512

Fermi level: -5.49850

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.37580    0.05038
  0   322     -5.36456    0.04614
  0   323     -5.28598    0.02370
  0   324     -5.24032    0.01563

  1   321     -5.61981    0.34260
  1   322     -5.60093    0.32702
  1   323     -5.59430    0.32121
  1   324     -5.52325    0.24958



Forces in eV/Ang:
  0 O    -0.00000    0.00535    0.79724
  1 Mo    0.00000   -0.00330   -3.08305
  2 Mo    0.00000    0.00081    2.35936
  3 O     2.48228    0.00285   -0.42075
  4 O    -2.48228    0.00285   -0.42075
  5 O     0.00000   -0.01114    2.29717
  6 O    -0.00000    0.00298   -3.04701
  7 Mo    0.00000   -0.20302   -0.13145
  8 Mo   -0.00000    0.03615   -0.25921
  9 O     2.60768    0.00139   -0.21016
 10 O    -2.60768    0.00139   -0.21016
 11 O     0.00000   -0.02752    2.07897
 12 O    -0.00000    0.01254   -0.10352
 13 Mo   -0.00000    0.26518    0.51340
 14 Mo    0.00000   -0.01550    0.03550
 15 O     0.00777   -0.02438   -0.03958
 16 O    -0.00777   -0.02438   -0.03958
 17 O    -0.00000    0.05081   -1.44280
 18 O     0.00000   -0.03739    0.00724
 19 Mo    0.00000   -0.18944   -0.03162
 20 Mo    0.00000   -0.87823    2.30786
 21 O     0.42606   -0.50380   -0.13998
 22 O    -0.42606   -0.50380   -0.13998
 23 O     0.00000   -0.13365    0.20149
 24 O     0.00000   -0.00555    0.80324
 25 Mo    0.00000   -0.00932   -3.10446
 26 Mo    0.00000   -0.00130    2.34792
 27 O     2.48506   -0.00267   -0.42179
 28 O    -2.48506   -0.00267   -0.42179
 29 O    -0.00000    0.01287    2.28280
 30 O     0.00000   -0.02062   -3.00559
 31 Mo   -0.00000    0.23861   -0.07165
 32 Mo    0.00000   -0.03426   -0.23670
 33 O     2.60820   -0.01728   -0.24170
 34 O    -2.60820   -0.01728   -0.24170
 35 O    -0.00000    0.06784    2.25178
 36 O    -0.00000    0.01829   -0.13908
 37 Mo    0.00000   -0.09107    0.73414
 38 Mo    0.00000   -0.07037    0.11808
 39 O    -0.00258    0.01235   -0.07623
 40 O     0.00258    0.01235   -0.07623
 41 O    -0.00000    0.33406   -1.61724
 42 O    -0.00000    0.04743   -0.12273
 43 Mo   -0.00000    0.26428   -0.39108
 44 Mo   -0.00000    0.52298    2.45769
 45 O     0.81470    0.15887    0.04311
 46 O    -0.81470    0.15887    0.04311
 47 O     0.00000   -0.15913    0.27021
 48 O    -0.00000    0.00096    0.80142
 49 Mo   -0.00000    0.01445   -3.08631
 50 Mo    0.00000   -0.00083    2.33629
 51 O     2.47390    0.00090   -0.42258
 52 O    -2.47390    0.00090   -0.42258
 53 O     0.00000   -0.00624    2.30486
 54 O    -0.00000    0.01542   -3.00624
 55 Mo    0.00000   -0.01821    0.13304
 56 Mo   -0.00000    0.00717   -0.33004
 57 O     2.59090    0.01660   -0.24446
 58 O    -2.59090    0.01660   -0.24446
 59 O     0.00000   -0.08449    2.37823
 60 O    -0.00000    0.02238   -0.13156
 61 Mo    0.00000   -0.29266    0.58739
 62 Mo   -0.00000    0.05278    0.05500
 63 O     0.00472    0.04000   -0.04234
 64 O    -0.00472    0.04000   -0.04234
 65 O     0.00000   -0.01537   -0.08559
 66 O    -0.00000    0.00618   -0.14363
 67 Mo   -0.00000    0.14824   -0.33414
 68 Mo   -0.00000    0.12676    0.07704
 69 O     0.72100    0.69556   -0.42969
 70 O    -0.72100    0.69556   -0.42969
 71 O    -0.00000    0.10087    0.19374
 72 O     0.00000   -2.05091   -4.05645
 73 N    -0.00000    1.96819    3.41017
 74 O     0.00000   -0.39982   -0.70003
 75 N     0.00000   -0.32611    0.45011

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    2.032879   25.587778    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.537456   24.415074    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.244290   25.355139    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.548093   24.386241    ( 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  12:30:47  -2.29   +inf  -641.323379    3      1      
iter:   2  12:33:53  -2.09  -2.29  -651.916944    36     1      
iter:   3  12:36:59  -2.24  -1.54  -641.780247    3      1      
iter:   4  12:40:05  -2.98  -2.13  -640.893422    3      1      
iter:   5  12:43:10  -3.47  -2.61  -640.770210    3      1      
iter:   6  12:46:16  -3.58  -2.92  -640.722374    3      1      
iter:   7  12:49:22  -4.01  -3.33  -640.714821    3      1      
iter:   8  12:52:29  -4.25  -3.40  -640.717338    3      1      
iter:   9  12:55:34  -4.33  -3.52  -640.709034    3      1      
iter:  10  12:58:40  -4.48  -3.42  -640.710039    2      1      
iter:  11  13:01:45  -4.59  -3.58  -640.719949    2      1      
iter:  12  13:04:50  -5.07  -3.37  -640.712493    2      1      
iter:  13  13:07:55  -5.34  -3.86  -640.711067    3      1      
iter:  14  13:10:58  -5.26  -3.82  -640.713223    2      1      
iter:  15  13:14:01  -5.17  -3.87  -640.713851    2      1      
iter:  16  13:17:04  -5.44  -3.84  -640.711467    2      1      
iter:  17  13:20:07  -6.07  -4.34  -640.712024    2      1      
iter:  18  13:23:11  -6.39  -4.41  -640.711857    2      1      
iter:  19  13:26:15  -6.29  -4.58  -640.711572    2      1      
iter:  20  13:29:21  -6.74  -4.51  -640.712189    2      1      
iter:  21  13:32:25  -6.97  -4.59  -640.711893    2      1      
iter:  22  13:35:30  -7.21  -4.79  -640.711784    2      1      
iter:  23  13:38:35  -7.44  -4.86  -640.711929    2      1      

Converged after 23 iterations.

Dipole moment: (-59.230355, -41.797941, -0.694308) |e|*Ang

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

Kinetic:       +227.974605
Potential:     -436.249083
External:        +0.000000
XC:            -445.150752
Entropy (-ST):   -1.374650
Local:          +13.400626
--------------------------
Free energy:   -641.399254
Extrapolated:  -640.711929

Fermi level: -5.52160

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.39838    0.05018
  0   322     -5.38764    0.04613
  0   323     -5.30892    0.02367
  0   324     -5.26342    0.01563

  1   321     -5.64244    0.34223
  1   322     -5.62377    0.32680
  1   323     -5.61570    0.31969
  1   324     -5.54574    0.24892



Forces in eV/Ang:
  0 O    -0.00000    0.00545    0.79981
  1 Mo    0.00000   -0.00373   -3.08529
  2 Mo    0.00000    0.00078    2.35672
  3 O     2.48144    0.00285   -0.42214
  4 O    -2.48144    0.00285   -0.42214
  5 O     0.00000   -0.01092    2.29572
  6 O    -0.00000    0.00283   -3.04762
  7 Mo    0.00000   -0.20296   -0.13172
  8 Mo   -0.00000    0.03592   -0.25730
  9 O     2.60807    0.00100   -0.21002
 10 O    -2.60807    0.00100   -0.21002
 11 O     0.00000   -0.02750    2.07907
 12 O    -0.00000    0.00996   -0.10593
 13 Mo   -0.00000    0.26132    0.51042
 14 Mo    0.00000   -0.01615    0.03414
 15 O     0.00803   -0.02386   -0.04036
 16 O    -0.00803   -0.02386   -0.04036
 17 O    -0.00000    0.08459   -1.45191
 18 O     0.00000   -0.03669    0.00682
 19 Mo    0.00000   -0.18259   -0.02061
 20 Mo    0.00000   -0.98651    2.34868
 21 O     0.42333   -0.50582   -0.14801
 22 O    -0.42333   -0.50582   -0.14801
 23 O     0.00000   -0.13617    0.18646
 24 O     0.00000   -0.00561    0.80583
 25 Mo    0.00000   -0.00948   -3.10687
 26 Mo    0.00000   -0.00121    2.34501
 27 O     2.48425   -0.00266   -0.42317
 28 O    -2.48425   -0.00266   -0.42317
 29 O    -0.00000    0.01273    2.28140
 30 O     0.00000   -0.02062   -3.00591
 31 Mo   -0.00000    0.23884   -0.07166
 32 Mo    0.00000   -0.03420   -0.23544
 33 O     2.60788   -0.01710   -0.24176
 34 O    -2.60788   -0.01710   -0.24176
 35 O    -0.00000    0.06774    2.25231
 36 O    -0.00000    0.02060   -0.14048
 37 Mo    0.00000   -0.09136    0.72021
 38 Mo    0.00000   -0.06961    0.11543
 39 O    -0.00199    0.01233   -0.07570
 40 O     0.00199    0.01233   -0.07570
 41 O    -0.00000    0.30824   -1.61061
 42 O    -0.00000    0.04695   -0.12155
 43 Mo   -0.00000    0.26342   -0.37440
 44 Mo   -0.00000    0.62036    2.41478
 45 O     0.79829    0.15808    0.05493
 46 O    -0.79829    0.15808    0.05493
 47 O     0.00000   -0.15825    0.26287
 48 O    -0.00000    0.00091    0.80360
 49 Mo   -0.00000    0.01503   -3.08855
 50 Mo    0.00000   -0.00088    2.33349
 51 O     2.47303    0.00090   -0.42398
 52 O    -2.47303    0.00090   -0.42398
 53 O     0.00000   -0.00631    2.30425
 54 O    -0.00000    0.01542   -3.00676
 55 Mo    0.00000   -0.01829    0.13301
 56 Mo   -0.00000    0.00741   -0.33265
 57 O     2.59136    0.01687   -0.24426
 58 O    -2.59136    0.01687   -0.24426
 59 O     0.00000   -0.08447    2.37844
 60 O    -0.00000    0.02288   -0.12695
 61 Mo    0.00000   -0.29372    0.58712
 62 Mo   -0.00000    0.05228    0.05616
 63 O     0.00386    0.03980   -0.04295
 64 O    -0.00386    0.03980   -0.04295
 65 O     0.00000   -0.01240   -0.09071
 66 O    -0.00000    0.00663   -0.14680
 67 Mo   -0.00000    0.14937   -0.32848
 68 Mo   -0.00000    0.13395    0.07656
 69 O     0.74937    0.70456   -0.45197
 70 O    -0.74937    0.70456   -0.45197
 71 O    -0.00000    0.09602    0.18809
 72 O     0.00000   -2.39779   -4.49583
 73 N    -0.00000    2.40838    3.85761
 74 O     0.00000   -0.43468   -0.78079
 75 N     0.00000   -0.38837    0.57629

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    2.050464   25.588948    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.524192   24.414677    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.260651   25.350855    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.566819   24.378733    ( 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  13:46:02  -2.45   +inf  -640.874955    3      1      
iter:   2  13:49:08  -2.53  -2.52  -643.633637    35     1      
iter:   3  13:52:13  -2.57  -1.81  -641.647228    3      1      
iter:   4  13:55:18  -3.15  -2.13  -640.692318    3      1      
iter:   5  13:58:24  -3.62  -2.84  -640.633981    3      1      
iter:   6  14:01:31  -3.88  -3.18  -640.613490    3      1      
iter:   7  14:04:36  -4.25  -3.47  -640.613827    3      1      
iter:   8  14:07:41  -4.38  -3.45  -640.607946    3      1      
iter:   9  14:10:47  -4.40  -3.41  -640.620990    2      1      
iter:  10  14:13:52  -4.67  -3.28  -640.605787    3      1      
iter:  11  14:16:58  -4.73  -3.39  -640.610047    2      1      
iter:  12  14:20:02  -4.82  -3.94  -640.612521    2      1      
iter:  13  14:23:08  -5.09  -3.66  -640.608263    2      1      
iter:  14  14:26:13  -5.57  -4.09  -640.609668    2      1      
iter:  15  14:29:16  -5.89  -4.11  -640.609742    2      1      
iter:  16  14:32:19  -6.29  -4.22  -640.609267    2      1      
iter:  17  14:35:23  -6.41  -4.46  -640.608846    2      1      
iter:  18  14:38:28  -6.64  -4.52  -640.609565    2      1      
iter:  19  14:41:33  -6.75  -4.44  -640.609007    2      1      
iter:  20  14:44:36  -7.15  -4.81  -640.609032    2      1      
iter:  21  14:47:38  -7.26  -5.01  -640.609169    2      1      
iter:  22  14:50:44  -7.59  -4.98  -640.609168    2      1      

Converged after 22 iterations.

Dipole moment: (-59.230593, -41.785703, -0.718192) |e|*Ang

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

Kinetic:       +227.109885
Potential:     -435.532381
External:        +0.000000
XC:            -444.899862
Entropy (-ST):   -1.373033
Local:          +13.399706
--------------------------
Free energy:   -641.295685
Extrapolated:  -640.609168

Fermi level: -5.54449

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.42116    0.05013
  0   322     -5.41012    0.04598
  0   323     -5.33171    0.02365
  0   324     -5.28646    0.01565

  1   321     -5.66486    0.34186
  1   322     -5.64662    0.32677
  1   323     -5.63662    0.31792
  1   324     -5.56844    0.24871



Forces in eV/Ang:
  0 O    -0.00000    0.00553    0.80064
  1 Mo    0.00000   -0.00421   -3.08599
  2 Mo    0.00000    0.00072    2.35853
  3 O     2.48048    0.00285   -0.42134
  4 O    -2.48048    0.00285   -0.42134
  5 O     0.00000   -0.01076    2.29582
  6 O    -0.00000    0.00263   -3.04886
  7 Mo    0.00000   -0.20275   -0.13281
  8 Mo   -0.00000    0.03572   -0.25710
  9 O     2.60888    0.00069   -0.21040
 10 O    -2.60888    0.00069   -0.21040
 11 O     0.00000   -0.02730    2.07893
 12 O    -0.00000    0.00742   -0.10740
 13 Mo   -0.00000    0.25954    0.50997
 14 Mo    0.00000   -0.01677    0.03433
 15 O     0.00799   -0.02297   -0.03973
 16 O    -0.00799   -0.02297   -0.03973
 17 O    -0.00000    0.11659   -1.46518
 18 O     0.00000   -0.03586    0.00747
 19 Mo    0.00000   -0.17729   -0.01114
 20 Mo    0.00000   -1.10044    2.36646
 21 O     0.42358   -0.50983   -0.15706
 22 O    -0.42358   -0.50983   -0.15706
 23 O     0.00000   -0.13755    0.17318
 24 O     0.00000   -0.00566    0.80660
 25 Mo    0.00000   -0.00954   -3.10775
 26 Mo    0.00000   -0.00116    2.34664
 27 O     2.48331   -0.00262   -0.42238
 28 O    -2.48331   -0.00262   -0.42238
 29 O    -0.00000    0.01261    2.28152
 30 O     0.00000   -0.02060   -3.00703
 31 Mo   -0.00000    0.23898   -0.07229
 32 Mo    0.00000   -0.03419   -0.23571
 33 O     2.60811   -0.01695   -0.24236
 34 O    -2.60811   -0.01695   -0.24236
 35 O    -0.00000    0.06744    2.25329
 36 O    -0.00000    0.02309   -0.14147
 37 Mo    0.00000   -0.09237    0.70843
 38 Mo    0.00000   -0.06911    0.11453
 39 O    -0.00183    0.01183   -0.07410
 40 O     0.00183    0.01183   -0.07410
 41 O    -0.00000    0.28118   -1.61126
 42 O    -0.00000    0.04607   -0.12120
 43 Mo   -0.00000    0.26191   -0.35678
 44 Mo   -0.00000    0.71461    2.37251
 45 O     0.78040    0.15546    0.06782
 46 O    -0.78040    0.15546    0.06782
 47 O     0.00000   -0.15780    0.25737
 48 O    -0.00000    0.00088    0.80399
 49 Mo   -0.00000    0.01553   -3.08932
 50 Mo    0.00000   -0.00087    2.33521
 51 O     2.47212    0.00088   -0.42316
 52 O    -2.47212    0.00088   -0.42316
 53 O     0.00000   -0.00632    2.30520
 54 O    -0.00000    0.01543   -3.00806
 55 Mo    0.00000   -0.01844    0.13208
 56 Mo   -0.00000    0.00768   -0.33701
 57 O     2.59233    0.01707   -0.24463
 58 O    -2.59233    0.01707   -0.24463
 59 O     0.00000   -0.08438    2.37888
 60 O    -0.00000    0.02284   -0.12161
 61 Mo    0.00000   -0.29466    0.58942
 62 Mo   -0.00000    0.05195    0.05933
 63 O     0.00288    0.03971   -0.04254
 64 O    -0.00288    0.03971   -0.04254
 65 O     0.00000   -0.00950   -0.09501
 66 O    -0.00000    0.00715   -0.15057
 67 Mo   -0.00000    0.15126   -0.32181
 68 Mo   -0.00000    0.14168    0.07408
 69 O     0.78162    0.71650   -0.47824
 70 O    -0.78162    0.71650   -0.47824
 71 O    -0.00000    0.09175    0.18326
 72 O     0.00000   -2.69284   -4.82324
 73 N    -0.00000    2.86959    4.19724
 74 O     0.00000   -0.45101   -0.95415
 75 N     0.00000   -0.53093    0.76819

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    2.062715   25.589196    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.510251   24.413386    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.274284   25.345738    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.581990   24.371556    ( 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  14:57:35  -2.62   +inf  -640.662934    3      1      
iter:   2  15:00:40  -2.82  -2.67  -641.462722    4      1      
iter:   3  15:03:45  -2.82  -2.05  -641.420170    3      1      
iter:   4  15:06:50  -3.32  -2.16  -640.558449    3      1      
iter:   5  15:09:55  -3.73  -2.94  -640.517627    3      1      
iter:   6  15:13:00  -4.25  -3.43  -640.517273    3      1      
iter:   7  15:16:04  -4.37  -3.49  -640.509555    3      1      
iter:   8  15:19:09  -4.67  -3.45  -640.509716    2      1      
iter:   9  15:22:14  -4.61  -3.71  -640.506449    2      1      
iter:  10  15:25:18  -4.57  -3.48  -640.519566    2      1      
iter:  11  15:28:24  -4.83  -3.31  -640.507446    2      1      
iter:  12  15:31:29  -5.21  -3.74  -640.511320    2      1      
iter:  13  15:34:34  -5.52  -3.85  -640.511485    2      1      
iter:  14  15:37:38  -5.55  -3.88  -640.509332    2      1      
iter:  15  15:40:43  -5.95  -4.40  -640.509868    2      1      
iter:  16  15:43:50  -6.29  -4.46  -640.509378    2      1      
iter:  17  15:46:55  -6.70  -4.58  -640.509381    2      1      
iter:  18  15:50:00  -6.84  -4.62  -640.509618    2      1      
iter:  19  15:53:06  -6.88  -4.45  -640.509225    2      1      
iter:  20  15:56:13  -7.18  -4.52  -640.509655    2      1      
iter:  21  15:59:17  -7.40  -4.82  -640.509468    2      1      
iter:  22  16:02:21  -7.35  -4.92  -640.509717    2      1      
iter:  23  16:05:20  -7.31  -4.79  -640.509551    2      1      
iter:  24  16:08:19  -7.61  -5.17  -640.509578    2      1      

Converged after 24 iterations.

Dipole moment: (-59.230789, -41.775514, -0.739458) |e|*Ang

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

Kinetic:       +226.543218
Potential:     -435.054173
External:        +0.000000
XC:            -444.710428
Entropy (-ST):   -1.371708
Local:          +13.397659
--------------------------
Free energy:   -641.195432
Extrapolated:  -640.509578

Fermi level: -5.56467

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.44157    0.05022
  0   322     -5.42984    0.04581
  0   323     -5.35184    0.02364
  0   324     -5.30637    0.01561

  1   321     -5.68450    0.34143
  1   322     -5.66673    0.32671
  1   323     -5.65474    0.31604
  1   324     -5.58872    0.24882



Forces in eV/Ang:
  0 O    -0.00000    0.00562    0.80109
  1 Mo    0.00000   -0.00459   -3.08590
  2 Mo    0.00000    0.00066    2.35979
  3 O     2.48101    0.00284   -0.42084
  4 O    -2.48101    0.00284   -0.42084
  5 O     0.00000   -0.01058    2.29662
  6 O    -0.00000    0.00244   -3.04830
  7 Mo    0.00000   -0.20264   -0.13281
  8 Mo   -0.00000    0.03559   -0.25615
  9 O     2.60917    0.00045   -0.21061
 10 O    -2.60917    0.00045   -0.21061
 11 O     0.00000   -0.02716    2.07863
 12 O    -0.00000    0.00537   -0.10904
 13 Mo   -0.00000    0.25832    0.50961
 14 Mo    0.00000   -0.01727    0.03338
 15 O     0.00791   -0.02244   -0.03999
 16 O    -0.00791   -0.02244   -0.03999
 17 O    -0.00000    0.14480   -1.48277
 18 O     0.00000   -0.03535    0.00706
 19 Mo    0.00000   -0.17420   -0.00419
 20 Mo    0.00000   -1.20536    2.35784
 21 O     0.42665   -0.51433   -0.16960
 22 O    -0.42665   -0.51433   -0.16960
 23 O     0.00000   -0.13761    0.16212
 24 O     0.00000   -0.00571    0.80706
 25 Mo    0.00000   -0.00967   -3.10783
 26 Mo    0.00000   -0.00109    2.34775
 27 O     2.48387   -0.00258   -0.42190
 28 O    -2.48387   -0.00258   -0.42190
 29 O    -0.00000    0.01247    2.28227
 30 O     0.00000   -0.02067   -3.00635
 31 Mo   -0.00000    0.23916   -0.07189
 32 Mo    0.00000   -0.03420   -0.23485
 33 O     2.60787   -0.01688   -0.24278
 34 O    -2.60787   -0.01688   -0.24278
 35 O    -0.00000    0.06731    2.25364
 36 O    -0.00000    0.02524   -0.14316
 37 Mo    0.00000   -0.09327    0.69891
 38 Mo    0.00000   -0.06855    0.11299
 39 O    -0.00183    0.01157   -0.07364
 40 O     0.00183    0.01157   -0.07364
 41 O    -0.00000    0.25984   -1.61607
 42 O    -0.00000    0.04555   -0.12143
 43 Mo   -0.00000    0.26044   -0.34030
 44 Mo   -0.00000    0.78075    2.32396
 45 O     0.76352    0.15200    0.07869
 46 O    -0.76352    0.15200    0.07869
 47 O     0.00000   -0.15787    0.25320
 48 O    -0.00000    0.00085    0.80412
 49 Mo   -0.00000    0.01600   -3.08936
 50 Mo    0.00000   -0.00090    2.33640
 51 O     2.47269    0.00086   -0.42265
 52 O    -2.47269    0.00086   -0.42265
 53 O     0.00000   -0.00633    2.30668
 54 O    -0.00000    0.01553   -3.00750
 55 Mo    0.00000   -0.01855    0.13236
 56 Mo   -0.00000    0.00788   -0.33973
 57 O     2.59278    0.01728   -0.24482
 58 O    -2.59278    0.01728   -0.24482
 59 O     0.00000   -0.08442    2.37877
 60 O    -0.00000    0.02302   -0.11763
 61 Mo    0.00000   -0.29595    0.59153
 62 Mo   -0.00000    0.05145    0.06138
 63 O     0.00161    0.03967   -0.04326
 64 O    -0.00161    0.03967   -0.04326
 65 O     0.00000   -0.00744   -0.09816
 66 O    -0.00000    0.00704   -0.15394
 67 Mo   -0.00000    0.15376   -0.31629
 68 Mo   -0.00000    0.14989    0.06743
 69 O     0.80947    0.72749   -0.50327
 70 O    -0.80947    0.72749   -0.50327
 71 O    -0.00000    0.08797    0.17889
 72 O     0.00000   -2.94357   -5.08799
 73 N    -0.00000    3.17390    4.48248
 74 O     0.00000   -0.48942   -1.02083
 75 N     0.00000   -0.60261    0.91806

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    2.068609   25.589397    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.492776   24.411981    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.283958   25.341858    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.597170   24.362977    ( 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  16:15:02  -2.72   +inf  -640.513993    3      1      
iter:   2  16:18:02  -2.97  -2.78  -641.202011    4      1      
iter:   3  16:21:01  -2.96  -2.08  -641.028207    3      1      
iter:   4  16:24:00  -3.48  -2.24  -640.435911    3      1      
iter:   5  16:26:58  -3.88  -3.02  -640.413681    3      1      
iter:   6  16:29:57  -4.43  -3.36  -640.412980    3      1      
iter:   7  16:32:56  -4.53  -3.58  -640.406783    3      1      
iter:   8  16:35:54  -4.72  -3.53  -640.406651    2      1      
iter:   9  16:38:49  -4.66  -3.75  -640.404014    2      1      
iter:  10  16:41:44  -4.58  -3.63  -640.412507    2      1      
iter:  11  16:44:39  -5.06  -3.48  -640.404448    2      1      
iter:  12  16:47:33  -5.22  -3.77  -640.408219    2      1      
iter:  13  16:50:28  -5.57  -3.90  -640.407958    2      1      
iter:  14  16:53:24  -5.68  -3.93  -640.406264    2      1      
iter:  15  16:56:18  -6.13  -4.41  -640.406715    2      1      
iter:  16  16:59:14  -6.41  -4.53  -640.406231    2      1      
iter:  17  17:02:08  -6.76  -4.53  -640.406351    2      1      
iter:  18  17:05:03  -6.89  -4.68  -640.406423    2      1      
iter:  19  17:07:58  -7.10  -4.60  -640.406229    2      1      
iter:  20  17:10:53  -7.23  -4.52  -640.406572    2      1      
iter:  21  17:13:48  -7.45  -4.89  -640.406474    2      1      

Converged after 21 iterations.

Dipole moment: (-59.230993, -41.767540, -0.759533) |e|*Ang

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

Kinetic:       +226.180982
Potential:     -434.732537
External:        +0.000000
XC:            -444.560645
Entropy (-ST):   -1.370729
Local:          +13.391091
--------------------------
Free energy:   -641.091838
Extrapolated:  -640.406474

Fermi level: -5.58388

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.46093    0.05028
  0   322     -5.44831    0.04554
  0   323     -5.37093    0.02361
  0   324     -5.32579    0.01564

  1   321     -5.70330    0.34111
  1   322     -5.68609    0.32684
  1   323     -5.67191    0.31417
  1   324     -5.60794    0.24883



Forces in eV/Ang:
  0 O    -0.00000    0.00571    0.80219
  1 Mo    0.00000   -0.00497   -3.08690
  2 Mo    0.00000    0.00058    2.35958
  3 O     2.48096    0.00284   -0.42093
  4 O    -2.48096    0.00284   -0.42093
  5 O     0.00000   -0.01045    2.29627
  6 O    -0.00000    0.00225   -3.04869
  7 Mo    0.00000   -0.20239   -0.13290
  8 Mo   -0.00000    0.03541   -0.25470
  9 O     2.60971    0.00018   -0.21046
 10 O    -2.60971    0.00018   -0.21046
 11 O     0.00000   -0.02700    2.07848
 12 O    -0.00000    0.00299   -0.11017
 13 Mo   -0.00000    0.25872    0.50961
 14 Mo    0.00000   -0.01824    0.03362
 15 O     0.00790   -0.02205   -0.04005
 16 O    -0.00790   -0.02205   -0.04005
 17 O    -0.00000    0.17226   -1.50649
 18 O     0.00000   -0.03414    0.00802
 19 Mo    0.00000   -0.17046    0.00062
 20 Mo    0.00000   -1.32650    2.34447
 21 O     0.43144   -0.51962   -0.17932
 22 O    -0.43144   -0.51962   -0.17932
 23 O     0.00000   -0.13698    0.14949
 24 O     0.00000   -0.00575    0.80814
 25 Mo    0.00000   -0.00979   -3.10901
 26 Mo    0.00000   -0.00102    2.34737
 27 O     2.48386   -0.00254   -0.42199
 28 O    -2.48386   -0.00254   -0.42199
 29 O    -0.00000    0.01239    2.28194
 30 O     0.00000   -0.02065   -3.00653
 31 Mo   -0.00000    0.23925   -0.07163
 32 Mo    0.00000   -0.03421   -0.23342
 33 O     2.60796   -0.01679   -0.24292
 34 O    -2.60796   -0.01679   -0.24292
 35 O    -0.00000    0.06718    2.25413
 36 O    -0.00000    0.02774   -0.14439
 37 Mo    0.00000   -0.09397    0.68777
 38 Mo    0.00000   -0.06828    0.11281
 39 O    -0.00126    0.01135   -0.07278
 40 O     0.00126    0.01135   -0.07278
 41 O    -0.00000    0.23617   -1.62851
 42 O    -0.00000    0.04459   -0.12048
 43 Mo   -0.00000    0.25866   -0.32443
 44 Mo   -0.00000    0.86019    2.27509
 45 O     0.74862    0.14657    0.09220
 46 O    -0.74862    0.14657    0.09220
 47 O     0.00000   -0.15714    0.24666
 48 O    -0.00000    0.00082    0.80488
 49 Mo   -0.00000    0.01643   -3.09042
 50 Mo    0.00000   -0.00090    2.33609
 51 O     2.47269    0.00083   -0.42272
 52 O    -2.47269    0.00083   -0.42272
 53 O     0.00000   -0.00634    2.30717
 54 O    -0.00000    0.01555   -3.00785
 55 Mo    0.00000   -0.01875    0.13238
 56 Mo   -0.00000    0.00813   -0.34200
 57 O     2.59354    0.01747   -0.24469
 58 O    -2.59354    0.01747   -0.24469
 59 O     0.00000   -0.08437    2.37866
 60 O    -0.00000    0.02267   -0.11294
 61 Mo    0.00000   -0.29763    0.59480
 62 Mo   -0.00000    0.05162    0.06496
 63 O     0.00096    0.03966   -0.04354
 64 O    -0.00096    0.03966   -0.04354
 65 O     0.00000   -0.00556   -0.10321
 66 O    -0.00000    0.00715   -0.15833
 67 Mo   -0.00000    0.15499   -0.31229
 68 Mo   -0.00000    0.15987    0.06594
 69 O     0.84141    0.73999   -0.52706
 70 O    -0.84141    0.73999   -0.52706
 71 O    -0.00000    0.08360    0.17406
 72 O     0.00000   -3.17570   -5.25844
 73 N    -0.00000    3.57797    4.68446
 74 O     0.00000   -0.50602   -1.08728
 75 N     0.00000   -0.66144    1.12285

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    2.069921   25.589039    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.475049   24.410015    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.292353   25.337363    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.612010   24.355922    ( 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  17:28:07  -2.83   +inf  -640.389856    3      1      
iter:   2  17:31:02  -3.10  -2.84  -641.037974    4      1      
iter:   3  17:33:56  -3.13  -2.10  -640.617033    3      1      
iter:   4  17:36:51  -3.53  -2.41  -640.325234    3      1      
iter:   5  17:39:45  -4.04  -2.96  -640.315334    3      1      
iter:   6  17:42:39  -4.55  -3.45  -640.315878    3      1      
iter:   7  17:45:33  -4.70  -3.59  -640.309311    3      1      
iter:   8  17:48:28  -4.86  -3.59  -640.309015    2      1      
iter:   9  17:51:23  -4.76  -3.72  -640.308654    2      1      
iter:  10  17:54:18  -4.71  -3.95  -640.307911    2      1      
iter:  11  17:57:12  -5.13  -3.82  -640.312407    3      1      
iter:  12  18:00:07  -5.32  -3.67  -640.312048    3      1      
iter:  13  18:03:01  -5.87  -3.81  -640.310288    2      1      
iter:  14  18:05:56  -5.86  -4.18  -640.309323    2      1      
iter:  15  18:08:50  -6.06  -4.30  -640.309979    2      1      
iter:  16  18:11:45  -6.39  -4.52  -640.309271    2      1      
iter:  17  18:14:39  -6.73  -4.38  -640.309549    2      1      
iter:  18  18:17:33  -6.93  -4.80  -640.309895    2      1      
iter:  19  18:20:28  -7.21  -4.67  -640.309844    2      1      
iter:  20  18:23:22  -7.36  -4.70  -640.309619    2      1      
iter:  21  18:26:17  -7.78  -4.85  -640.309846    2      1      

Converged after 21 iterations.

Dipole moment: (-59.231158, -41.759148, -0.772534) |e|*Ang

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

Kinetic:       +226.192585
Potential:     -434.716328
External:        +0.000000
XC:            -444.494019
Entropy (-ST):   -1.369643
Local:          +13.392738
--------------------------
Free energy:   -640.994667
Extrapolated:  -640.309846

Fermi level: -5.59650

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.47334    0.05020
  0   322     -5.46042    0.04536
  0   323     -5.38337    0.02358
  0   324     -5.33822    0.01561

  1   321     -5.71560    0.34085
  1   322     -5.69848    0.32663
  1   323     -5.68269    0.31247
  1   324     -5.62027    0.24851



Forces in eV/Ang:
  0 O    -0.00000    0.00579    0.80300
  1 Mo    0.00000   -0.00529   -3.08744
  2 Mo    0.00000    0.00050    2.35950
  3 O     2.48054    0.00285   -0.42097
  4 O    -2.48054    0.00285   -0.42097
  5 O     0.00000   -0.01026    2.29593
  6 O    -0.00000    0.00203   -3.04894
  7 Mo    0.00000   -0.20228   -0.13333
  8 Mo   -0.00000    0.03518   -0.25424
  9 O     2.60994   -0.00005   -0.21064
 10 O    -2.60994   -0.00005   -0.21064
 11 O     0.00000   -0.02678    2.07817
 12 O     0.00000    0.00119   -0.11140
 13 Mo   -0.00000    0.25964    0.50898
 14 Mo    0.00000   -0.01897    0.03317
 15 O     0.00780   -0.02167   -0.04055
 16 O    -0.00780   -0.02167   -0.04055
 17 O    -0.00000    0.19637   -1.52895
 18 O     0.00000   -0.03316    0.00783
 19 Mo    0.00000   -0.16767    0.00280
 20 Mo    0.00000   -1.43885    2.30892
 21 O     0.43893   -0.52582   -0.19085
 22 O    -0.43893   -0.52582   -0.19085
 23 O     0.00000   -0.13637    0.14040
 24 O     0.00000   -0.00579    0.80892
 25 Mo    0.00000   -0.00989   -3.10970
 26 Mo    0.00000   -0.00093    2.34716
 27 O     2.48348   -0.00250   -0.42203
 28 O    -2.48348   -0.00250   -0.42203
 29 O    -0.00000    0.01226    2.28162
 30 O     0.00000   -0.02063   -3.00670
 31 Mo   -0.00000    0.23951   -0.07170
 32 Mo    0.00000   -0.03418   -0.23296
 33 O     2.60778   -0.01672   -0.24334
 34 O    -2.60778   -0.01672   -0.24334
 35 O    -0.00000    0.06703    2.25467
 36 O    -0.00000    0.02974   -0.14561
 37 Mo    0.00000   -0.09543    0.67714
 38 Mo    0.00000   -0.06786    0.11045
 39 O    -0.00108    0.01133   -0.07240
 40 O     0.00108    0.01133   -0.07240
 41 O    -0.00000    0.21326   -1.63104
 42 O    -0.00000    0.04387   -0.11947
 43 Mo   -0.00000    0.25563   -0.31066
 44 Mo   -0.00000    0.93349    2.22123
 45 O     0.73249    0.14181    0.10173
 46 O    -0.73249    0.14181    0.10173
 47 O     0.00000   -0.15788    0.24401
 48 O    -0.00000    0.00080    0.80539
 49 Mo   -0.00000    0.01679   -3.09102
 50 Mo    0.00000   -0.00091    2.33594
 51 O     2.47230    0.00080   -0.42275
 52 O    -2.47230    0.00080   -0.42275
 53 O     0.00000   -0.00633    2.30762
 54 O    -0.00000    0.01560   -3.00812
 55 Mo    0.00000   -0.01900    0.13219
 56 Mo   -0.00000    0.00833   -0.34514
 57 O     2.59394    0.01765   -0.24488
 58 O    -2.59394    0.01765   -0.24488
 59 O     0.00000   -0.08436    2.37850
 60 O    -0.00000    0.02216   -0.10843
 61 Mo    0.00000   -0.29873    0.59553
 62 Mo   -0.00000    0.05140    0.06686
 63 O     0.00030    0.03944   -0.04417
 64 O    -0.00030    0.03944   -0.04417
 65 O     0.00000   -0.00422   -0.10813
 66 O    -0.00000    0.00691   -0.16172
 67 Mo   -0.00000    0.15809   -0.31307
 68 Mo   -0.00000    0.17294    0.05591
 69 O     0.87343    0.75066   -0.54601
 70 O    -0.87343    0.75066   -0.54601
 71 O    -0.00000    0.08063    0.17269
 72 O     0.00000   -3.37709   -5.43362
 73 N    -0.00000    3.89737    4.99902
 74 O     0.00000   -0.42063   -1.01507
 75 N     0.00000   -0.94999    1.25573

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    2.066827   25.588842    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.455133   24.408731    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.300608   25.333495    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.624408   24.349411    ( 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  18:43:27  -2.87   +inf  -640.240995    3      1      
iter:   2  18:46:22  -3.44  -3.07  -640.244483    3      1      
iter:   3  18:49:17  -3.59  -2.92  -640.307503    3      1      
iter:   4  18:52:12  -3.72  -2.50  -640.262725    3      1      
iter:   5  18:55:07  -4.08  -2.87  -640.212347    3      1      
iter:   6  18:58:01  -4.59  -3.31  -640.216680    3      1      
iter:   7  19:00:55  -4.68  -3.77  -640.211754    2      1      
iter:   8  19:03:49  -4.61  -3.46  -640.216229    2      1      
iter:   9  19:06:44  -4.84  -3.85  -640.215057    2      1      
iter:  10  19:09:38  -5.19  -4.12  -640.215470    2      1      
iter:  11  19:12:31  -5.45  -4.15  -640.214858    2      1      
iter:  12  19:15:25  -5.77  -4.44  -640.214223    2      1      
iter:  13  19:18:20  -6.39  -4.39  -640.215088    2      1      
iter:  14  19:21:14  -6.63  -4.37  -640.214577    2      1      
iter:  15  19:24:07  -6.78  -4.68  -640.214753    2      1      
iter:  16  19:27:01  -6.73  -4.58  -640.214425    2      1      
iter:  17  19:29:55  -6.96  -4.62  -640.214628    2      1      
iter:  18  19:32:49  -7.42  -4.88  -640.214579    2      1      

Converged after 18 iterations.

Dipole moment: (-59.231312, -41.756051, -0.785842) |e|*Ang

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

Kinetic:       +226.061126
Potential:     -434.574041
External:        +0.000000
XC:            -444.405957
Entropy (-ST):   -1.369375
Local:          +13.388980
--------------------------
Free energy:   -640.899267
Extrapolated:  -640.214579

Fermi level: -5.60902

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.48618    0.05033
  0   322     -5.47224    0.04511
  0   323     -5.39588    0.02357
  0   324     -5.35081    0.01562

  1   321     -5.72772    0.34054
  1   322     -5.71117    0.32678
  1   323     -5.69331    0.31070
  1   324     -5.63297    0.24871



Forces in eV/Ang:
  0 O    -0.00000    0.00587    0.80308
  1 Mo    0.00000   -0.00552   -3.08745
  2 Mo    0.00000    0.00041    2.35989
  3 O     2.48102    0.00285   -0.42072
  4 O    -2.48102    0.00285   -0.42072
  5 O     0.00000   -0.01015    2.29648
  6 O    -0.00000    0.00180   -3.04838
  7 Mo    0.00000   -0.20204   -0.13316
  8 Mo   -0.00000    0.03503   -0.25349
  9 O     2.61030   -0.00019   -0.21020
 10 O    -2.61030   -0.00019   -0.21020
 11 O     0.00000   -0.02661    2.07813
 12 O     0.00000   -0.00038   -0.11165
 13 Mo   -0.00000    0.26013    0.50943
 14 Mo    0.00000   -0.01971    0.03340
 15 O     0.00762   -0.02135   -0.04056
 16 O    -0.00762   -0.02135   -0.04056
 17 O    -0.00000    0.21924   -1.55337
 18 O     0.00000   -0.03243    0.00846
 19 Mo    0.00000   -0.16567    0.00478
 20 Mo    0.00000   -1.55228    2.28074
 21 O     0.44646   -0.53037   -0.20268
 22 O    -0.44646   -0.53037   -0.20268
 23 O     0.00000   -0.13467    0.13238
 24 O     0.00000   -0.00580    0.80906
 25 Mo    0.00000   -0.01012   -3.10986
 26 Mo    0.00000   -0.00086    2.34742
 27 O     2.48398   -0.00246   -0.42180
 28 O    -2.48398   -0.00246   -0.42180
 29 O    -0.00000    0.01223    2.28207
 30 O     0.00000   -0.02062   -3.00606
 31 Mo   -0.00000    0.23960   -0.07115
 32 Mo    0.00000   -0.03421   -0.23178
 33 O     2.60780   -0.01671   -0.24314
 34 O    -2.60780   -0.01671   -0.24314
 35 O    -0.00000    0.06698    2.25527
 36 O    -0.00000    0.03159   -0.14638
 37 Mo    0.00000   -0.09634    0.66635
 38 Mo    0.00000   -0.06760    0.10988
 39 O    -0.00087    0.01120   -0.07161
 40 O     0.00087    0.01120   -0.07161
 41 O    -0.00000    0.19547   -1.63720
 42 O    -0.00000    0.04287   -0.11904
 43 Mo   -0.00000    0.25218   -0.29657
 44 Mo   -0.00000    0.98873    2.18252
 45 O     0.71612    0.13520    0.11713
 46 O    -0.71612    0.13520    0.11713
 47 O     0.00000   -0.15886    0.24143
 48 O    -0.00000    0.00078    0.80525
 49 Mo   -0.00000    0.01718   -3.09117
 50 Mo    0.00000   -0.00091    2.33627
 51 O     2.47283    0.00077   -0.42250
 52 O    -2.47283    0.00077   -0.42250
 53 O     0.00000   -0.00636    2.30875
 54 O    -0.00000    0.01568   -3.00758
 55 Mo    0.00000   -0.01921    0.13258
 56 Mo   -0.00000    0.00849   -0.34703
 57 O     2.59446    0.01779   -0.24441
 58 O    -2.59446    0.01779   -0.24441
 59 O     0.00000   -0.08438    2.37834
 60 O    -0.00000    0.02206   -0.10410
 61 Mo    0.00000   -0.29948    0.59835
 62 Mo   -0.00000    0.05143    0.07052
 63 O    -0.00056    0.03927   -0.04455
 64 O     0.00056    0.03927   -0.04455
 65 O     0.00000   -0.00337   -0.11296
 66 O    -0.00000    0.00658   -0.16568
 67 Mo   -0.00000    0.16094   -0.31180
 68 Mo   -0.00000    0.18582    0.05411
 69 O     0.90068    0.75954   -0.56642
 70 O    -0.90068    0.75954   -0.56642
 71 O    -0.00000    0.07816    0.17040
 72 O     0.00000   -3.51864   -5.44895
 73 N    -0.00000    4.12611    5.05722
 74 O     0.00000   -0.35921   -1.07819
 75 N     0.00000   -1.00508    1.29709

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    2.062744   25.588396    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.435011   24.407823    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.311419   25.327064    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.637913   24.342842    ( 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  19:59:43  -2.82   +inf  -640.166935    3      1      
iter:   2  20:02:37  -3.26  -2.98  -640.491017    3      1      
iter:   3  20:05:31  -3.38  -2.23  -640.275746    3      1      
iter:   4  20:08:26  -3.78  -2.57  -640.122798    2      1      
iter:   5  20:11:20  -4.27  -3.14  -640.123296    3      1      
iter:   6  20:14:14  -4.66  -3.53  -640.123453    3      1      
iter:   7  20:17:08  -4.86  -3.72  -640.118900    3      1      
iter:   8  20:20:02  -4.89  -3.61  -640.119612    2      1      
iter:   9  20:22:57  -4.77  -3.88  -640.120109    2      1      
iter:  10  20:25:51  -4.98  -4.16  -640.118141    2      1      
iter:  11  20:28:46  -5.36  -3.77  -640.121620    2      1      
iter:  12  20:31:40  -5.57  -3.83  -640.121443    3      1      
iter:  13  20:34:34  -5.76  -4.01  -640.121627    2      1      
iter:  14  20:37:29  -5.85  -4.04  -640.120039    2      1      
iter:  15  20:40:23  -6.31  -4.44  -640.120688    2      1      
iter:  16  20:43:18  -6.62  -4.41  -640.120246    2      1      
iter:  17  20:46:13  -6.87  -4.72  -640.120137    2      1      
iter:  18  20:49:07  -6.82  -4.69  -640.120769    2      1      
iter:  19  20:52:02  -6.98  -4.33  -640.120333    2      1      
iter:  20  20:54:56  -7.39  -5.02  -640.120190    2      1      
iter:  21  20:57:51  -7.83  -5.18  -640.120370    2      1      

Converged after 21 iterations.

Dipole moment: (-59.231403, -41.754314, -0.795287) |e|*Ang

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

Kinetic:       +226.170754
Potential:     -434.635097
External:        +0.000000
XC:            -444.361862
Entropy (-ST):   -1.368651
Local:          +13.390160
--------------------------
Free energy:   -640.804695
Extrapolated:  -640.120370

Fermi level: -5.61833

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.49519    0.05021
  0   322     -5.48111    0.04495
  0   323     -5.40501    0.02354
  0   324     -5.36009    0.01562

  1   321     -5.73681    0.34036
  1   322     -5.72031    0.32664
  1   323     -5.70113    0.30931
  1   324     -5.64192    0.24831



Forces in eV/Ang:
  0 O    -0.00000    0.00596    0.80403
  1 Mo    0.00000   -0.00568   -3.08823
  2 Mo    0.00000    0.00032    2.35945
  3 O     2.48027    0.00286   -0.42083
  4 O    -2.48027    0.00286   -0.42083
  5 O     0.00000   -0.00997    2.29607
  6 O    -0.00000    0.00159   -3.04886
  7 Mo    0.00000   -0.20181   -0.13356
  8 Mo   -0.00000    0.03485   -0.25363
  9 O     2.61062   -0.00033   -0.21040
 10 O    -2.61062   -0.00033   -0.21040
 11 O     0.00000   -0.02637    2.07801
 12 O     0.00000   -0.00177   -0.11218
 13 Mo   -0.00000    0.26025    0.50769
 14 Mo    0.00000   -0.02061    0.03253
 15 O     0.00752   -0.02099   -0.04086
 16 O    -0.00752   -0.02099   -0.04086
 17 O    -0.00000    0.24096   -1.57074
 18 O     0.00000   -0.03153    0.00887
 19 Mo    0.00000   -0.16420    0.00448
 20 Mo    0.00000   -1.66208    2.24808
 21 O     0.45572   -0.53480   -0.21460
 22 O    -0.45572   -0.53480   -0.21460
 23 O     0.00000   -0.13189    0.12533
 24 O     0.00000   -0.00580    0.81010
 25 Mo    0.00000   -0.01042   -3.11079
 26 Mo    0.00000   -0.00079    2.34688
 27 O     2.48327   -0.00242   -0.42192
 28 O    -2.48327   -0.00242   -0.42192
 29 O    -0.00000    0.01218    2.28160
 30 O     0.00000   -0.02056   -3.00652
 31 Mo   -0.00000    0.23973   -0.07122
 32 Mo    0.00000   -0.03416   -0.23130
 33 O     2.60778   -0.01671   -0.24360
 34 O    -2.60778   -0.01671   -0.24360
 35 O    -0.00000    0.06687    2.25592
 36 O    -0.00000    0.03321   -0.14732
 37 Mo    0.00000   -0.09765    0.65497
 38 Mo    0.00000   -0.06717    0.10721
 39 O    -0.00046    0.01109   -0.07100
 40 O     0.00046    0.01109   -0.07100
 41 O    -0.00000    0.17802   -1.63842
 42 O    -0.00000    0.04228   -0.11704
 43 Mo   -0.00000    0.24890   -0.28264
 44 Mo   -0.00000    1.03878    2.13327
 45 O     0.69765    0.12760    0.12900
 46 O    -0.69765    0.12760    0.12900
 47 O     0.00000   -0.16010    0.23951
 48 O    -0.00000    0.00073    0.80601
 49 Mo   -0.00000    0.01757   -3.09206
 50 Mo    0.00000   -0.00090    2.33579
 51 O     2.47212    0.00074   -0.42260
 52 O    -2.47212    0.00074   -0.42260
 53 O     0.00000   -0.00642    2.30895
 54 O    -0.00000    0.01569   -3.00813
 55 Mo    0.00000   -0.01947    0.13239
 56 Mo   -0.00000    0.00858   -0.34989
 57 O     2.59489    0.01794   -0.24464
 58 O    -2.59489    0.01794   -0.24464
 59 O     0.00000   -0.08439    2.37825
 60 O    -0.00000    0.02206   -0.09990
 61 Mo    0.00000   -0.29975    0.59901
 62 Mo   -0.00000    0.05151    0.07254
 63 O    -0.00095    0.03903   -0.04497
 64 O     0.00095    0.03903   -0.04497
 65 O     0.00000   -0.00256   -0.11809
 66 O    -0.00000    0.00587   -0.16885
 67 Mo   -0.00000    0.16393   -0.31324
 68 Mo   -0.00000    0.20007    0.04777
 69 O     0.92917    0.76862   -0.58407
 70 O    -0.92917    0.76862   -0.58407
 71 O    -0.00000    0.07531    0.16947
 72 O     0.00000   -3.65815   -5.53148
 73 N    -0.00000    4.51545    5.11846
 74 O     0.00000   -0.28840   -0.99997
 75 N     0.00000   -1.17197    1.36808

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    2.055563   25.587836    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.415495   24.406093    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.323921   25.320289    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.651624   24.336684    ( 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  21:18:23  -2.81   +inf  -640.040937    2      1      
iter:   2  21:21:18  -3.33  -2.97  -640.400464    2      1      
iter:   3  21:24:13  -3.67  -2.36  -640.028381    3      1      
iter:   4  21:27:07  -4.02  -3.21  -640.030062    3      1      
iter:   5  21:30:02  -4.41  -3.20  -640.028918    3      1      
iter:   6  21:32:57  -4.63  -3.60  -640.034833    3      1      
iter:   7  21:35:52  -4.57  -3.51  -640.027255    2      1      
iter:   8  21:38:46  -4.86  -3.72  -640.028616    2      1      
iter:   9  21:41:41  -5.19  -3.98  -640.031574    2      1      
iter:  10  21:44:35  -5.24  -3.85  -640.027939    2      1      
iter:  11  21:47:30  -5.51  -3.86  -640.030259    2      1      
iter:  12  21:50:24  -5.89  -4.22  -640.029177    2      1      
iter:  13  21:53:19  -6.25  -4.35  -640.029662    2      1      
iter:  14  21:56:13  -6.60  -4.61  -640.029542    2      1      
iter:  15  21:59:08  -6.69  -4.72  -640.029469    2      1      
iter:  16  22:02:02  -6.83  -4.61  -640.029740    2      1      
iter:  17  22:04:57  -7.23  -4.71  -640.029478    2      1      
iter:  18  22:07:51  -7.71  -4.91  -640.029668    2      1      

Converged after 18 iterations.

Dipole moment: (-59.231498, -41.754175, -0.803823) |e|*Ang

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

Kinetic:       +226.298396
Potential:     -434.699345
External:        +0.000000
XC:            -444.331975
Entropy (-ST):   -1.368383
Local:          +13.387447
--------------------------
Free energy:   -640.713860
Extrapolated:  -640.029668

Fermi level: -5.62669

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.50346    0.05017
  0   322     -5.48902    0.04479
  0   323     -5.41329    0.02352
  0   324     -5.36875    0.01566

  1   321     -5.74496    0.34019
  1   322     -5.72877    0.32672
  1   323     -5.70795    0.30786
  1   324     -5.65011    0.24813



Forces in eV/Ang:
  0 O    -0.00000    0.00604    0.80438
  1 Mo    0.00000   -0.00582   -3.08928
  2 Mo    0.00000    0.00023    2.35859
  3 O     2.47986    0.00287   -0.42111
  4 O    -2.47986    0.00287   -0.42111
  5 O     0.00000   -0.00985    2.29578
  6 O    -0.00000    0.00138   -3.04962
  7 Mo    0.00000   -0.20161   -0.13413
  8 Mo   -0.00000    0.03470   -0.25394
  9 O     2.61116   -0.00044   -0.21043
 10 O    -2.61116   -0.00044   -0.21043
 11 O     0.00000   -0.02618    2.07800
 12 O     0.00000   -0.00284   -0.11231
 13 Mo   -0.00000    0.26092    0.50741
 14 Mo    0.00000   -0.02122    0.03243
 15 O     0.00755   -0.02068   -0.04094
 16 O    -0.00755   -0.02068   -0.04094
 17 O    -0.00000    0.25823   -1.59373
 18 O     0.00000   -0.03055    0.00976
 19 Mo    0.00000   -0.16280    0.00461
 20 Mo    0.00000   -1.75684    2.20475
 21 O     0.46525   -0.53975   -0.22739
 22 O    -0.46525   -0.53975   -0.22739
 23 O     0.00000   -0.12891    0.11926
 24 O     0.00000   -0.00581    0.81054
 25 Mo    0.00000   -0.01069   -3.11198
 26 Mo    0.00000   -0.00071    2.34595
 27 O     2.48288   -0.00239   -0.42220
 28 O    -2.48288   -0.00239   -0.42220
 29 O    -0.00000    0.01216    2.28120
 30 O     0.00000   -0.02049   -3.00728
 31 Mo   -0.00000    0.23984   -0.07145
 32 Mo    0.00000   -0.03419   -0.23115
 33 O     2.60803   -0.01670   -0.24388
 34 O    -2.60803   -0.01670   -0.24388
 35 O    -0.00000    0.06679    2.25663
 36 O    -0.00000    0.03445   -0.14769
 37 Mo    0.00000   -0.09892    0.64353
 38 Mo    0.00000   -0.06684    0.10538
 39 O    -0.00007    0.01101   -0.07017
 40 O     0.00007    0.01101   -0.07017
 41 O    -0.00000    0.16254   -1.63746
 42 O    -0.00000    0.04154   -0.11564
 43 Mo   -0.00000    0.24516   -0.26908
 44 Mo   -0.00000    1.08702    2.09245
 45 O     0.68143    0.12148    0.14328
 46 O    -0.68143    0.12148    0.14328
 47 O     0.00000   -0.16171    0.23846
 48 O    -0.00000    0.00069    0.80622
 49 Mo   -0.00000    0.01794   -3.09322
 50 Mo    0.00000   -0.00089    2.33491
 51 O     2.47174    0.00071   -0.42287
 52 O    -2.47174    0.00071   -0.42287
 53 O     0.00000   -0.00646    2.30918
 54 O    -0.00000    0.01572   -3.00894
 55 Mo    0.00000   -0.01970    0.13200
 56 Mo   -0.00000    0.00867   -0.35246
 57 O     2.59553    0.01807   -0.24467
 58 O    -2.59553    0.01807   -0.24467
 59 O     0.00000   -0.08439    2.37823
 60 O    -0.00000    0.02179   -0.09588
 61 Mo    0.00000   -0.29961    0.60057
 62 Mo   -0.00000    0.05143    0.07515
 63 O    -0.00117    0.03880   -0.04511
 64 O     0.00117    0.03880   -0.04511
 65 O     0.00000   -0.00172   -0.12298
 66 O    -0.00000    0.00506   -0.17215
 67 Mo   -0.00000    0.16759   -0.31423
 68 Mo   -0.00000    0.21382    0.04447
 69 O     0.95768    0.77627   -0.60381
 70 O    -0.95768    0.77627   -0.60381
 71 O    -0.00000    0.07280    0.16862
 72 O     0.00000   -3.77023   -5.52631
 73 N    -0.00000    4.58595    5.21793
 74 O     0.00000   -0.20841   -0.94937
 75 N     0.00000   -1.28891    1.39007

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    2.037250   25.585948    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.391980   24.404733    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.333335   25.314526    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.664070   24.333290    ( 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  22:33:24  -2.72   +inf  -640.024159    3      1      
iter:   2  22:36:18  -2.66  -2.61  -642.643009    4      1      
iter:   3  22:39:13  -2.93  -1.91  -640.023799    3      1      
iter:   4  22:42:07  -3.75  -2.62  -639.998789    3      1      
iter:   5  22:45:02  -4.24  -3.00  -639.982973    3      1      
iter:   6  22:47:57  -4.34  -3.40  -639.971079    3      1      
iter:   7  22:50:53  -4.57  -3.56  -639.970317    3      1      
iter:   8  22:53:48  -4.63  -3.60  -639.975127    3      1      
iter:   9  22:56:42  -4.90  -3.62  -639.970205    2      1      
iter:  10  22:59:37  -4.95  -3.85  -639.972853    2      1      
iter:  11  23:02:31  -5.17  -3.99  -639.972285    2      1      
iter:  12  23:05:25  -5.47  -4.14  -639.971437    2      1      
iter:  13  23:08:20  -5.69  -4.15  -639.970925    2      1      
iter:  14  23:11:14  -6.04  -4.20  -639.972076    2      1      
iter:  15  23:14:08  -6.33  -4.38  -639.971285    2      1      
iter:  16  23:17:02  -6.53  -4.49  -639.971385    2      1      
iter:  17  23:19:56  -6.66  -4.72  -639.971598    2      1      
iter:  18  23:22:51  -6.90  -4.83  -639.971639    2      1      
iter:  19  23:25:45  -7.34  -4.89  -639.971505    2      1      
iter:  20  23:28:39  -7.75  -5.09  -639.971626    2      1      

Converged after 20 iterations.

Dipole moment: (-59.231511, -41.759456, -0.800718) |e|*Ang

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

Kinetic:       +226.872528
Potential:     -435.132869
External:        +0.000000
XC:            -444.414463
Entropy (-ST):   -1.368733
Local:          +13.387545
--------------------------
Free energy:   -640.655992
Extrapolated:  -639.971626

Fermi level: -5.62341

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.50039    0.05025
  0   322     -5.48514    0.04457
  0   323     -5.41001    0.02352
  0   324     -5.36533    0.01564

  1   321     -5.74141    0.33997
  1   322     -5.72551    0.32674
  1   323     -5.70330    0.30654
  1   324     -5.64693    0.24823



Forces in eV/Ang:
  0 O    -0.00000    0.00610    0.80448
  1 Mo    0.00000   -0.00580   -3.08874
  2 Mo    0.00000    0.00013    2.35981
  3 O     2.48013    0.00289   -0.42085
  4 O    -2.48013    0.00289   -0.42085
  5 O     0.00000   -0.00970    2.29574
  6 O    -0.00000    0.00115   -3.04926
  7 Mo    0.00000   -0.20134   -0.13398
  8 Mo   -0.00000    0.03449   -0.25406
  9 O     2.61135   -0.00049   -0.21023
 10 O    -2.61135   -0.00049   -0.21023
 11 O     0.00000   -0.02596    2.07781
 12 O     0.00000   -0.00366   -0.11130
 13 Mo   -0.00000    0.26250    0.50676
 14 Mo    0.00000   -0.02185    0.03215
 15 O     0.00709   -0.02055   -0.04145
 16 O    -0.00709   -0.02055   -0.04145
 17 O    -0.00000    0.27416   -1.61079
 18 O     0.00000   -0.02947    0.00976
 19 Mo    0.00000   -0.16297   -0.00158
 20 Mo    0.00000   -1.86200    2.13860
 21 O     0.47894   -0.54567   -0.24034
 22 O    -0.47894   -0.54567   -0.24034
 23 O     0.00000   -0.12483    0.11851
 24 O     0.00000   -0.00579    0.81082
 25 Mo    0.00000   -0.01107   -3.11153
 26 Mo    0.00000   -0.00063    2.34710
 27 O     2.48318   -0.00235   -0.42194
 28 O    -2.48318   -0.00235   -0.42194
 29 O    -0.00000    0.01218    2.28105
 30 O     0.00000   -0.02047   -3.00693
 31 Mo   -0.00000    0.23995   -0.07096
 32 Mo    0.00000   -0.03417   -0.23050
 33 O     2.60798   -0.01673   -0.24393
 34 O    -2.60798   -0.01673   -0.24393
 35 O    -0.00000    0.06667    2.25696
 36 O    -0.00000    0.03548   -0.14731
 37 Mo    0.00000   -0.10081    0.63110
 38 Mo    0.00000   -0.06681    0.10240
 39 O    -0.00013    0.01112   -0.06949
 40 O     0.00013    0.01112   -0.06949
 41 O    -0.00000    0.14689   -1.62228
 42 O    -0.00000    0.04064   -0.11304
 43 Mo   -0.00000    0.24083   -0.26048
 44 Mo   -0.00000    1.13294    2.06554
 45 O     0.66338    0.11396    0.15605
 46 O    -0.66338    0.11396    0.15605
 47 O     0.00000   -0.16468    0.24168
 48 O    -0.00000    0.00065    0.80626
 49 Mo   -0.00000    0.01825   -3.09280
 50 Mo    0.00000   -0.00088    2.33612
 51 O     2.47204    0.00066   -0.42260
 52 O    -2.47204    0.00066   -0.42260
 53 O     0.00000   -0.00657    2.30958
 54 O    -0.00000    0.01578   -3.00863
 55 Mo    0.00000   -0.02000    0.13228
 56 Mo   -0.00000    0.00873   -0.35445
 57 O     2.59576    0.01816   -0.24448
 58 O    -2.59576    0.01816   -0.24448
 59 O     0.00000   -0.08437    2.37772
 60 O    -0.00000    0.02153   -0.09129
 61 Mo    0.00000   -0.29803    0.59952
 62 Mo   -0.00000    0.05179    0.07763
 63 O    -0.00146    0.03845   -0.04545
 64 O     0.00146    0.03845   -0.04545
 65 O     0.00000   -0.00205   -0.12882
 66 O    -0.00000    0.00375   -0.17517
 67 Mo   -0.00000    0.17201   -0.32312
 68 Mo   -0.00000    0.23134    0.03374
 69 O     0.98250    0.78104   -0.61283
 70 O    -0.98250    0.78104   -0.61283
 71 O    -0.00000    0.07177    0.17251
 72 O     0.00000   -3.81250   -5.50644
 73 N    -0.00000    4.80524    5.28662
 74 O     0.00000   -0.08117   -0.73073
 75 N     0.00000   -1.54676    1.18576

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    2.015012   25.581577    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.366727   24.404477    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.350680   25.305315    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.676792   24.332070    ( 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  23:54:20  -2.51   +inf  -640.027768    3      1      
iter:   2  23:57:15  -2.49  -2.53  -643.232560    4      1      
iter:   3  00:00:08  -2.68  -1.87  -640.301546    4      1      
iter:   4  00:03:02  -3.34  -2.26  -639.988455    3      1      
iter:   5  00:05:57  -3.89  -2.80  -639.965926    3      1      
iter:   6  00:08:51  -4.24  -3.14  -639.943774    3      1      
iter:   7  00:11:45  -4.27  -3.48  -639.938380    2      1      
iter:   8  00:14:39  -4.33  -3.53  -639.942792    3      1      
iter:   9  00:17:33  -4.67  -3.55  -639.936339    2      1      
iter:  10  00:20:27  -4.79  -3.66  -639.939206    2      1      
iter:  11  00:23:22  -4.92  -3.99  -639.939020    2      1      
iter:  12  00:26:16  -5.27  -4.08  -639.939158    2      1      
iter:  13  00:29:10  -5.62  -4.01  -639.937813    2      1      
iter:  14  00:32:04  -5.91  -4.16  -639.939765    2      1      
iter:  15  00:34:58  -6.14  -4.04  -639.938293    2      1      
iter:  16  00:37:52  -6.43  -4.52  -639.937921    2      1      
iter:  17  00:40:46  -6.50  -4.38  -639.938312    2      1      
iter:  18  00:43:41  -6.62  -4.69  -639.938152    2      1      
iter:  19  00:46:36  -6.92  -4.47  -639.938274    2      1      
iter:  20  00:49:31  -7.37  -4.76  -639.938547    2      1      
iter:  21  00:52:25  -7.67  -5.00  -639.938403    2      1      

Converged after 21 iterations.

Dipole moment: (-59.231390, -41.773275, -0.790316) |e|*Ang

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

Kinetic:       +227.549449
Potential:     -435.651812
External:        +0.000000
XC:            -444.539739
Entropy (-ST):   -1.369293
Local:          +13.388345
--------------------------
Free energy:   -640.623049
Extrapolated:  -639.938403

Fermi level: -5.61305

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.49019    0.05032
  0   322     -5.47441    0.04444
  0   323     -5.39969    0.02353
  0   324     -5.35504    0.01565

  1   321     -5.73082    0.33980
  1   322     -5.71529    0.32686
  1   323     -5.69216    0.30581
  1   324     -5.63670    0.24838



Forces in eV/Ang:
  0 O    -0.00000    0.00617    0.80415
  1 Mo    0.00000   -0.00561   -3.08745
  2 Mo    0.00000    0.00005    2.36078
  3 O     2.48065    0.00291   -0.42060
  4 O    -2.48065    0.00291   -0.42060
  5 O     0.00000   -0.00955    2.29610
  6 O     0.00000    0.00089   -3.04885
  7 Mo    0.00000   -0.20097   -0.13397
  8 Mo   -0.00000    0.03439   -0.25500
  9 O     2.61184   -0.00043   -0.21003
 10 O    -2.61184   -0.00043   -0.21003
 11 O     0.00000   -0.02578    2.07788
 12 O     0.00000   -0.00390   -0.10949
 13 Mo   -0.00000    0.26317    0.50663
 14 Mo    0.00000   -0.02234    0.03258
 15 O     0.00670   -0.02046   -0.04155
 16 O    -0.00670   -0.02046   -0.04155
 17 O    -0.00000    0.28947   -1.62537
 18 O     0.00000   -0.02875    0.01035
 19 Mo    0.00000   -0.16519   -0.01135
 20 Mo    0.00000   -1.96323    2.05796
 21 O     0.49434   -0.54898   -0.25503
 22 O    -0.49434   -0.54898   -0.25503
 23 O     0.00000   -0.11874    0.12030
 24 O     0.00000   -0.00573    0.81085
 25 Mo    0.00000   -0.01173   -3.11035
 26 Mo    0.00000   -0.00057    2.34808
 27 O     2.48374   -0.00232   -0.42170
 28 O    -2.48374   -0.00232   -0.42170
 29 O    -0.00000    0.01228    2.28112
 30 O     0.00000   -0.02042   -3.00660
 31 Mo   -0.00000    0.23994   -0.07062
 32 Mo    0.00000   -0.03419   -0.23019
 33 O     2.60824   -0.01685   -0.24390
 34 O    -2.60824   -0.01685   -0.24390
 35 O    -0.00000    0.06658    2.25734
 36 O    -0.00000    0.03597   -0.14625
 37 Mo    0.00000   -0.10273    0.61809
 38 Mo    0.00000   -0.06683    0.09964
 39 O    -0.00015    0.01126   -0.06839
 40 O     0.00015    0.01126   -0.06839
 41 O    -0.00000    0.13795   -1.59515
 42 O    -0.00000    0.03969   -0.10922
 43 Mo   -0.00000    0.23751   -0.25405
 44 Mo   -0.00000    1.15862    2.06053
 45 O     0.64459    0.10585    0.17621
 46 O    -0.64459    0.10585    0.17621
 47 O     0.00000   -0.16889    0.24590
 48 O    -0.00000    0.00060    0.80598
 49 Mo   -0.00000    0.01869   -3.09169
 50 Mo    0.00000   -0.00087    2.33716
 51 O     2.47257    0.00062   -0.42237
 52 O    -2.47257    0.00062   -0.42237
 53 O     0.00000   -0.00674    2.31016
 54 O    -0.00000    0.01580   -3.00834
 55 Mo    0.00000   -0.02023    0.13235
 56 Mo   -0.00000    0.00862   -0.35640
 57 O     2.59617    0.01828   -0.24426
 58 O    -2.59617    0.01828   -0.24426
 59 O     0.00000   -0.08437    2.37724
 60 O    -0.00000    0.02219   -0.08685
 61 Mo    0.00000   -0.29508    0.59909
 62 Mo   -0.00000    0.05224    0.08091
 63 O    -0.00122    0.03804   -0.04514
 64 O     0.00122    0.03804   -0.04514
 65 O     0.00000   -0.00325   -0.13480
 66 O    -0.00000    0.00208   -0.17740
 67 Mo   -0.00000    0.17678   -0.33577
 68 Mo   -0.00000    0.24900    0.02491
 69 O     1.00020    0.78120   -0.62079
 70 O    -1.00020    0.78120   -0.62079
 71 O    -0.00000    0.07125    0.17637
 72 O     0.00000   -3.84563   -5.39042
 73 N    -0.00000    4.95410    5.25687
 74 O    -0.00000    0.11688   -0.53915
 75 N     0.00000   -1.78099    0.95978

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    1.990044   25.576355    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.340793   24.405388    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.373907   25.294614    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.688714   24.330120    ( 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  01:13:14  -2.40   +inf  -639.949006    3      1      
iter:   2  01:16:08  -2.88  -2.79  -640.725381    4      1      
iter:   3  01:19:03  -2.97  -2.19  -640.413529    4      1      
iter:   4  01:21:57  -3.44  -2.18  -639.941723    3      1      
iter:   5  01:24:52  -3.82  -2.92  -639.941618    3      1      
iter:   6  01:27:47  -4.44  -3.17  -639.928277    3      1      
iter:   7  01:30:41  -4.39  -3.44  -639.916302    3      1      
iter:   8  01:33:36  -4.42  -3.41  -639.920440    3      1      
iter:   9  01:36:31  -4.69  -3.76  -639.920291    2      1      
iter:  10  01:39:25  -4.98  -3.88  -639.920282    2      1      
iter:  11  01:42:19  -5.15  -4.00  -639.920873    3      1      
iter:  12  01:45:14  -5.54  -3.85  -639.918597    2      1      
iter:  13  01:48:08  -6.02  -4.10  -639.919938    2      1      
iter:  14  01:51:03  -6.08  -4.28  -639.919086    2      1      
iter:  15  01:53:57  -6.41  -4.47  -639.919247    2      1      
iter:  16  01:56:52  -6.42  -4.63  -639.918959    2      1      
iter:  17  01:59:46  -6.43  -4.51  -639.919066    2      1      
iter:  18  02:02:41  -6.94  -4.55  -639.919763    2      1      
iter:  19  02:05:36  -7.16  -4.37  -639.919113    2      1      
iter:  20  02:08:30  -7.33  -4.67  -639.919365    2      1      
iter:  21  02:11:24  -7.38  -5.03  -639.919312    2      1      
iter:  22  02:14:19  -7.25  -5.02  -639.919246    2      1      
iter:  23  02:17:14  -7.53  -5.09  -639.919331    1      1      

Converged after 23 iterations.

Dipole moment: (-59.231325, -41.798492, -0.780720) |e|*Ang

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

Kinetic:       +227.945156
Potential:     -435.949739
External:        +0.000000
XC:            -444.618461
Entropy (-ST):   -1.369741
Local:          +13.388582
--------------------------
Free energy:   -640.604202
Extrapolated:  -639.919331

Fermi level: -5.60415

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.48117    0.05027
  0   322     -5.46518    0.04433
  0   323     -5.39071    0.02351
  0   324     -5.34620    0.01566

  1   321     -5.72188    0.33977
  1   322     -5.70634    0.32682
  1   323     -5.68307    0.30563
  1   324     -5.62761    0.24818



Forces in eV/Ang:
  0 O    -0.00000    0.00626    0.80290
  1 Mo    0.00000   -0.00532   -3.08722
  2 Mo    0.00000   -0.00003    2.35971
  3 O     2.48065    0.00293   -0.42106
  4 O    -2.48065    0.00293   -0.42106
  5 O     0.00000   -0.00938    2.29677
  6 O     0.00000    0.00061   -3.04857
  7 Mo    0.00000   -0.20058   -0.13448
  8 Mo   -0.00000    0.03429   -0.25755
  9 O     2.61233   -0.00029   -0.21025
 10 O    -2.61233   -0.00029   -0.21025
 11 O     0.00000   -0.02560    2.07791
 12 O     0.00000   -0.00358   -0.10774
 13 Mo   -0.00000    0.26431    0.50519
 14 Mo    0.00000   -0.02322    0.03227
 15 O     0.00638   -0.02023   -0.04176
 16 O    -0.00638   -0.02023   -0.04176
 17 O    -0.00000    0.30236   -1.63354
 18 O     0.00000   -0.02860    0.01139
 19 Mo    0.00000   -0.16875   -0.02356
 20 Mo    0.00000   -2.05697    1.98455
 21 O     0.51113   -0.54907   -0.27037
 22 O    -0.51113   -0.54907   -0.27037
 23 O     0.00000   -0.11055    0.12306
 24 O     0.00000   -0.00566    0.81005
 25 Mo    0.00000   -0.01249   -3.11026
 26 Mo    0.00000   -0.00058    2.34709
 27 O     2.48376   -0.00230   -0.42217
 28 O    -2.48376   -0.00230   -0.42217
 29 O    -0.00000    0.01236    2.28146
 30 O     0.00000   -0.02029   -3.00658
 31 Mo   -0.00000    0.23994   -0.07081
 32 Mo    0.00000   -0.03411   -0.23088
 33 O     2.60849   -0.01709   -0.24430
 34 O    -2.60849   -0.01709   -0.24430
 35 O    -0.00000    0.06664    2.25780
 36 O    -0.00000    0.03584   -0.14552
 37 Mo    0.00000   -0.10443    0.60473
 38 Mo    0.00000   -0.06609    0.09623
 39 O    -0.00012    0.01130   -0.06777
 40 O     0.00012    0.01130   -0.06777
 41 O    -0.00000    0.13534   -1.57542
 42 O    -0.00000    0.03913   -0.10605
 43 Mo   -0.00000    0.23354   -0.24654
 44 Mo   -0.00000    1.16390    2.07743
 45 O     0.62435    0.09323    0.19902
 46 O    -0.62435    0.09323    0.19902
 47 O     0.00000   -0.17318    0.24952
 48 O    -0.00000    0.00052    0.80485
 49 Mo   -0.00000    0.01917   -3.09174
 50 Mo    0.00000   -0.00079    2.33623
 51 O     2.47261    0.00059   -0.42283
 52 O    -2.47261    0.00059   -0.42283
 53 O     0.00000   -0.00693    2.31095
 54 O    -0.00000    0.01575   -3.00834
 55 Mo    0.00000   -0.02050    0.13216
 56 Mo   -0.00000    0.00835   -0.35934
 57 O     2.59652    0.01842   -0.24450
 58 O    -2.59652    0.01842   -0.24450
 59 O     0.00000   -0.08452    2.37678
 60 O    -0.00000    0.02356   -0.08327
 61 Mo    0.00000   -0.29148    0.59960
 62 Mo   -0.00000    0.05236    0.08384
 63 O    -0.00099    0.03752   -0.04514
 64 O     0.00099    0.03752   -0.04514
 65 O     0.00000   -0.00525   -0.14066
 66 O    -0.00000    0.00027   -0.17936
 67 Mo   -0.00000    0.18237   -0.34595
 68 Mo   -0.00000    0.26249    0.01883
 69 O     1.01585    0.78299   -0.63597
 70 O    -1.01585    0.78299   -0.63597
 71 O    -0.00000    0.07075    0.17818
 72 O     0.00000   -3.81273   -5.18396
 73 N    -0.00000    5.09262    5.13028
 74 O    -0.00000    0.10310   -0.47384
 75 N     0.00000   -1.85813    0.95014

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    1.963174   25.570263    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.316853   24.406847    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.399879   25.281575    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.698720   24.330050    ( 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  -2.34   +inf  -640.039446    3      1      
iter:   2  02:38:40  -2.42  -2.52  -643.245968    4      1      
iter:   3  02:41:35  -2.55  -1.87  -640.808619    4      1      
iter:   4  02:44:29  -3.15  -2.07  -640.016093    3      1      
iter:   5  02:47:23  -3.58  -2.67  -639.980370    3      1      
iter:   6  02:50:17  -4.16  -2.94  -639.949479    3      1      
iter:   7  02:53:12  -4.06  -3.18  -639.928954    3      1      
iter:   8  02:56:06  -4.09  -3.50  -639.929902    3      1      
iter:   9  02:59:01  -4.45  -3.60  -639.928123    2      1      
iter:  10  03:01:55  -4.69  -3.77  -639.929032    2      1      
iter:  11  03:04:50  -4.76  -3.74  -639.931414    3      1      
iter:  12  03:07:44  -5.20  -3.54  -639.926284    3      1      
iter:  13  03:10:39  -5.47  -3.91  -639.926683    2      1      
iter:  14  03:13:33  -5.60  -4.21  -639.928513    2      1      
iter:  15  03:16:28  -5.80  -3.94  -639.926823    2      1      
iter:  16  03:19:22  -6.19  -4.45  -639.926402    2      1      
iter:  17  03:22:16  -6.41  -4.35  -639.927220    2      1      
iter:  18  03:25:10  -6.38  -4.42  -639.926430    2      1      
iter:  19  03:28:05  -6.71  -4.40  -639.926680    2      1      
iter:  20  03:30:59  -7.21  -4.64  -639.927052    2      1      
iter:  21  03:33:54  -7.32  -4.75  -639.926972    2      1      
iter:  22  03:36:48  -7.36  -4.91  -639.926805    2      1      
iter:  23  03:39:43  -7.59  -5.03  -639.927002    2      1      

Converged after 23 iterations.

Dipole moment: (-59.231125, -41.829063, -0.765566) |e|*Ang

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

Kinetic:       +228.475577
Potential:     -436.364083
External:        +0.000000
XC:            -444.743186
Entropy (-ST):   -1.370164
Local:          +13.389771
--------------------------
Free energy:   -640.612084
Extrapolated:  -639.927002

Fermi level: -5.58970

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.46649    0.05018
  0   322     -5.45060    0.04428
  0   323     -5.37621    0.02350
  0   324     -5.33176    0.01566

  1   321     -5.70748    0.33980
  1   322     -5.69181    0.32675
  1   323     -5.66914    0.30613
  1   324     -5.61298    0.24797



Forces in eV/Ang:
  0 O    -0.00000    0.00633    0.80263
  1 Mo    0.00000   -0.00493   -3.08650
  2 Mo    0.00000   -0.00010    2.35959
  3 O     2.48011    0.00294   -0.42127
  4 O    -2.48011    0.00294   -0.42127
  5 O     0.00000   -0.00921    2.29650
  6 O     0.00000    0.00038   -3.04889
  7 Mo    0.00000   -0.20022   -0.13531
  8 Mo   -0.00000    0.03422   -0.25989
  9 O     2.61270   -0.00007   -0.21047
 10 O    -2.61270   -0.00007   -0.21047
 11 O     0.00000   -0.02540    2.07829
 12 O     0.00000   -0.00287   -0.10598
 13 Mo   -0.00000    0.26450    0.50290
 14 Mo    0.00000   -0.02358    0.03147
 15 O     0.00604   -0.02016   -0.04209
 16 O    -0.00604   -0.02016   -0.04209
 17 O    -0.00000    0.31258   -1.63297
 18 O     0.00000   -0.02785    0.01187
 19 Mo    0.00000   -0.17427   -0.03424
 20 Mo    0.00000   -2.14443    1.89555
 21 O     0.52559   -0.54776   -0.28130
 22 O    -0.52559   -0.54776   -0.28130
 23 O     0.00000   -0.10441    0.12984
 24 O     0.00000   -0.00555    0.81031
 25 Mo    0.00000   -0.01337   -3.10964
 26 Mo    0.00000   -0.00057    2.34715
 27 O     2.48326   -0.00229   -0.42238
 28 O    -2.48326   -0.00229   -0.42238
 29 O    -0.00000    0.01249    2.28083
 30 O     0.00000   -0.02015   -3.00726
 31 Mo   -0.00000    0.23987   -0.07140
 32 Mo    0.00000   -0.03398   -0.23119
 33 O     2.60867   -0.01737   -0.24464
 34 O    -2.60867   -0.01737   -0.24464
 35 O    -0.00000    0.06655    2.25811
 36 O    -0.00000    0.03514   -0.14444
 37 Mo    0.00000   -0.10508    0.59406
 38 Mo    0.00000   -0.06617    0.09244
 39 O    -0.00024    0.01143   -0.06699
 40 O     0.00024    0.01143   -0.06699
 41 O    -0.00000    0.13745   -1.54839
 42 O    -0.00000    0.03822   -0.10192
 43 Mo   -0.00000    0.23131   -0.24460
 44 Mo   -0.00000    1.15818    2.10247
 45 O     0.60926    0.08130    0.21532
 46 O    -0.60926    0.08130    0.21532
 47 O     0.00000   -0.17578    0.25403
 48 O     0.00000    0.00044    0.80481
 49 Mo   -0.00000    0.01968   -3.09129
 50 Mo    0.00000   -0.00073    2.33631
 51 O     2.47208    0.00057   -0.42306
 52 O    -2.47208    0.00057   -0.42306
 53 O     0.00000   -0.00718    2.31059
 54 O    -0.00000    0.01567   -3.00899
 55 Mo    0.00000   -0.02067    0.13142
 56 Mo   -0.00000    0.00798   -0.36135
 57 O     2.59665    0.01853   -0.24471
 58 O    -2.59665    0.01853   -0.24471
 59 O     0.00000   -0.08456    2.37630
 60 O    -0.00000    0.02554   -0.08048
 61 Mo    0.00000   -0.28705    0.59923
 62 Mo   -0.00000    0.05291    0.08531
 63 O     0.00002    0.03702   -0.04503
 64 O    -0.00002    0.03702   -0.04503
 65 O     0.00000   -0.00757   -0.14938
 66 O     0.00000   -0.00161   -0.18046
 67 Mo   -0.00000    0.18708   -0.35498
 68 Mo   -0.00000    0.27601    0.02495
 69 O     1.01994    0.78210   -0.64182
 70 O    -1.01994    0.78210   -0.64182
 71 O    -0.00000    0.07092    0.18170
 72 O     0.00000   -3.77601   -5.02738
 73 N    -0.00000    5.18291    5.06926
 74 O    -0.00000    0.18381   -0.35668
 75 N     0.00000   -1.94131    0.85409

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    1.934468   25.563285    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.293281   24.409492    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.429523   25.267871    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.707054   24.329090    ( 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  03:49:31  -2.27   +inf  -640.127338    3      1      
iter:   2  03:52:25  -2.26  -2.44  -645.087925    4      1      
iter:   3  03:55:19  -2.39  -1.77  -640.949130    4      1      
iter:   4  03:58:14  -2.95  -2.04  -640.133071    3      1      
iter:   5  04:01:08  -3.40  -2.49  -640.040355    3      1      
iter:   6  04:04:02  -4.01  -2.78  -640.001145    3      1      
iter:   7  04:06:58  -3.81  -2.92  -639.953308    3      1      
iter:   8  04:09:52  -3.88  -3.41  -639.951412    3      1      
iter:   9  04:12:46  -4.29  -3.62  -639.952451    2      1      
iter:  10  04:15:40  -4.54  -3.61  -639.951408    2      1      
iter:  11  04:18:34  -4.63  -3.73  -639.955523    3      1      
iter:  12  04:21:29  -4.82  -3.46  -639.946038    3      1      
iter:  13  04:24:24  -5.09  -3.41  -639.949703    3      1      
iter:  14  04:27:19  -5.49  -4.14  -639.949208    2      1      
iter:  15  04:30:13  -5.53  -4.25  -639.949492    2      1      
iter:  16  04:33:07  -6.12  -4.44  -639.949098    2      1      
iter:  17  04:36:02  -6.35  -4.37  -639.950059    2      1      
iter:  18  04:38:56  -6.43  -4.31  -639.948848    2      1      
iter:  19  04:41:50  -6.70  -4.24  -639.949358    2      1      
iter:  20  04:44:45  -7.07  -4.60  -639.949442    2      1      
iter:  21  04:47:40  -7.31  -4.97  -639.949559    2      1      
iter:  22  04:50:35  -7.50  -5.00  -639.949354    2      1      

Converged after 22 iterations.

Dipole moment: (-59.230952, -41.872487, -0.753055) |e|*Ang

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

Kinetic:       +228.697102
Potential:     -436.532968
External:        +0.000000
XC:            -444.820663
Entropy (-ST):   -1.371465
Local:          +13.392907
--------------------------
Free energy:   -640.635087
Extrapolated:  -639.949354

Fermi level: -5.57719

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.45455    0.05041
  0   322     -5.43760    0.04410
  0   323     -5.36382    0.02353
  0   324     -5.31935    0.01568

  1   321     -5.69494    0.33978
  1   322     -5.67960    0.32701
  1   323     -5.65700    0.30647
  1   324     -5.60098    0.24854



Forces in eV/Ang:
  0 O    -0.00000    0.00639    0.80156
  1 Mo    0.00000   -0.00450   -3.08540
  2 Mo    0.00000   -0.00019    2.36126
  3 O     2.48115    0.00294   -0.42084
  4 O    -2.48115    0.00294   -0.42084
  5 O     0.00000   -0.00908    2.29718
  6 O     0.00000    0.00015   -3.04772
  7 Mo    0.00000   -0.19988   -0.13458
  8 Mo   -0.00000    0.03416   -0.26049
  9 O     2.61333    0.00021   -0.20977
 10 O    -2.61333    0.00021   -0.20977
 11 O     0.00000   -0.02524    2.07887
 12 O     0.00000   -0.00186   -0.10391
 13 Mo   -0.00000    0.26522    0.50108
 14 Mo    0.00000   -0.02402    0.03141
 15 O     0.00544   -0.02027   -0.04199
 16 O    -0.00544   -0.02027   -0.04199
 17 O    -0.00000    0.32025   -1.62269
 18 O     0.00000   -0.02682    0.01190
 19 Mo    0.00000   -0.18246   -0.04572
 20 Mo    0.00000   -2.22573    1.80753
 21 O     0.53939   -0.54451   -0.28975
 22 O    -0.53939   -0.54451   -0.28975
 23 O     0.00000   -0.09772    0.13801
 24 O     0.00000   -0.00542    0.80986
 25 Mo    0.00000   -0.01432   -3.10867
 26 Mo    0.00000   -0.00054    2.34908
 27 O     2.48436   -0.00228   -0.42194
 28 O    -2.48436   -0.00228   -0.42194
 29 O    -0.00000    0.01262    2.28104
 30 O     0.00000   -0.02008   -3.00649
 31 Mo   -0.00000    0.23980   -0.07044
 32 Mo    0.00000   -0.03379   -0.22926
 33 O     2.60916   -0.01775   -0.24410
 34 O    -2.60916   -0.01775   -0.24410
 35 O    -0.00000    0.06646    2.25838
 36 O    -0.00000    0.03411   -0.14353
 37 Mo    0.00000   -0.10485    0.58559
 38 Mo    0.00000   -0.06697    0.08996
 39 O    -0.00073    0.01154   -0.06593
 40 O     0.00073    0.01154   -0.06593
 41 O    -0.00000    0.14483   -1.53147
 42 O    -0.00000    0.03664   -0.09847
 43 Mo   -0.00000    0.23038   -0.24413
 44 Mo   -0.00000    1.13906    2.14385
 45 O     0.59507    0.06606    0.23066
 46 O    -0.59507    0.06606    0.23066
 47 O     0.00000   -0.17617    0.25638
 48 O     0.00000    0.00034    0.80403
 49 Mo   -0.00000    0.02024   -3.09055
 50 Mo    0.00000   -0.00068    2.33821
 51 O     2.47313    0.00057   -0.42265
 52 O    -2.47313    0.00057   -0.42265
 53 O     0.00000   -0.00744    2.31104
 54 O    -0.00000    0.01562   -3.00826
 55 Mo    0.00000   -0.02082    0.13215
 56 Mo   -0.00000    0.00755   -0.36106
 57 O     2.59703    0.01867   -0.24406
 58 O    -2.59703    0.01867   -0.24406
 59 O     0.00000   -0.08458    2.37579
 60 O    -0.00000    0.02802   -0.07849
 61 Mo    0.00000   -0.28210    0.60127
 62 Mo   -0.00000    0.05418    0.08753
 63 O     0.00115    0.03665   -0.04523
 64 O    -0.00115    0.03665   -0.04523
 65 O     0.00000   -0.00971   -0.15883
 66 O     0.00000   -0.00297   -0.18194
 67 Mo   -0.00000    0.19219   -0.35687
 68 Mo   -0.00000    0.28243    0.03886
 69 O     1.01890    0.78305   -0.65206
 70 O    -1.01890    0.78305   -0.65206
 71 O    -0.00000    0.06975    0.18239
 72 O     0.00000   -3.59347   -4.72482
 73 N    -0.00000    5.17712    4.88096
 74 O    -0.00000    0.05385   -0.45717
 75 N     0.00000   -1.88059    1.00390

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    1.904571   25.555708    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.271042   24.413059    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.461573   25.251135    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.713940   24.330114    ( 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  -2.20   +inf  -640.115589    3      1      
iter:   2  05:09:11  -2.54  -2.63  -641.295470    4      1      
iter:   3  05:12:05  -2.54  -2.09  -642.106488    3      1      
iter:   4  05:14:59  -2.96  -1.87  -640.091072    3      1      
iter:   5  05:17:54  -3.28  -2.61  -640.054129    3      1      
iter:   6  05:20:48  -3.95  -2.87  -640.033521    3      1      
iter:   7  05:23:43  -3.97  -2.96  -639.990505    3      1      
iter:   8  05:26:38  -4.15  -3.39  -639.988887    2      1      
iter:   9  05:29:33  -4.39  -3.54  -639.995858    3      1      
iter:  10  05:32:27  -4.39  -3.47  -639.987901    2      1      
iter:  11  05:35:21  -4.55  -3.77  -639.997009    2      1      
iter:  12  05:38:15  -4.89  -3.42  -639.991009    3      1      
iter:  13  05:41:09  -5.34  -3.86  -639.989093    3      1      
iter:  14  05:44:03  -5.67  -4.07  -639.990203    2      1      
iter:  15  05:46:58  -5.80  -4.29  -639.989732    2      1      
iter:  16  05:49:52  -6.13  -4.40  -639.989399    2      1      
iter:  17  05:52:47  -6.32  -4.31  -639.990367    2      1      
iter:  18  05:55:41  -6.44  -4.36  -639.988759    2      1      
iter:  19  05:58:35  -6.65  -4.09  -639.989710    2      1      
iter:  20  06:01:29  -6.85  -4.42  -639.989669    2      1      
iter:  21  06:04:24  -7.22  -4.62  -639.989987    2      1      
iter:  22  06:07:17  -6.98  -4.82  -639.989734    2      1      
iter:  23  06:10:12  -7.16  -4.89  -639.990021    2      1      
iter:  24  06:13:06  -7.31  -4.80  -639.989829    2      1      
iter:  25  06:16:00  -7.51  -5.22  -639.989769    2      1      

Converged after 25 iterations.

Dipole moment: (-59.230663, -41.920873, -0.733201) |e|*Ang

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

Kinetic:       +229.149805
Potential:     -436.895567
External:        +0.000000
XC:            -444.952928
Entropy (-ST):   -1.372187
Local:          +13.395015
--------------------------
Free energy:   -640.675862
Extrapolated:  -639.989769

Fermi level: -5.55845

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.43564    0.05034
  0   322     -5.41865    0.04403
  0   323     -5.34505    0.02352
  0   324     -5.30054    0.01567

  1   321     -5.67643    0.33996
  1   322     -5.66080    0.32696
  1   323     -5.63961    0.30776
  1   324     -5.58217    0.24845



Forces in eV/Ang:
  0 O    -0.00000    0.00648    0.79969
  1 Mo    0.00000   -0.00396   -3.08502
  2 Mo    0.00000   -0.00022    2.35973
  3 O     2.48125    0.00297   -0.42130
  4 O    -2.48125    0.00297   -0.42130
  5 O     0.00000   -0.00888    2.29801
  6 O     0.00000   -0.00007   -3.04693
  7 Mo    0.00000   -0.19949   -0.13494
  8 Mo   -0.00000    0.03415   -0.26348
  9 O     2.61362    0.00061   -0.20990
 10 O    -2.61362    0.00061   -0.20990
 11 O     0.00000   -0.02514    2.07933
 12 O     0.00000   -0.00066   -0.10165
 13 Mo   -0.00000    0.26565    0.49866
 14 Mo    0.00000   -0.02444    0.03009
 15 O     0.00520   -0.02011   -0.04177
 16 O    -0.00520   -0.02011   -0.04177
 17 O    -0.00000    0.32560   -1.60930
 18 O     0.00000   -0.02646    0.01336
 19 Mo    0.00000   -0.19012   -0.06018
 20 Mo    0.00000   -2.29337    1.72113
 21 O     0.55237   -0.53694   -0.29822
 22 O    -0.55237   -0.53694   -0.29822
 23 O     0.00000   -0.08855    0.14771
 24 O     0.00000   -0.00531    0.80864
 25 Mo    0.00000   -0.01534   -3.10840
 26 Mo    0.00000   -0.00061    2.34790
 27 O     2.48444   -0.00227   -0.42240
 28 O    -2.48444   -0.00227   -0.42240
 29 O    -0.00000    0.01270    2.28135
 30 O     0.00000   -0.01996   -3.00620
 31 Mo   -0.00000    0.23965   -0.07070
 32 Mo    0.00000   -0.03354   -0.22947
 33 O     2.60932   -0.01823   -0.24431
 34 O    -2.60932   -0.01823   -0.24431
 35 O    -0.00000    0.06665    2.25856
 36 O    -0.00000    0.03260   -0.14253
 37 Mo    0.00000   -0.10434    0.57738
 38 Mo    0.00000   -0.06659    0.08662
 39 O    -0.00071    0.01156   -0.06511
 40 O     0.00071    0.01156   -0.06511
 41 O    -0.00000    0.15935   -1.50718
 42 O    -0.00000    0.03622   -0.09463
 43 Mo   -0.00000    0.22891   -0.24377
 44 Mo   -0.00000    1.09487    2.19682
 45 O     0.58056    0.05108    0.25024
 46 O    -0.58056    0.05108    0.25024
 47 O     0.00000   -0.17905    0.26300
 48 O     0.00000    0.00025    0.80247
 49 Mo   -0.00000    0.02081   -3.09054
 50 Mo    0.00000   -0.00057    2.33704
 51 O     2.47327    0.00054   -0.42312
 52 O    -2.47327    0.00054   -0.42312
 53 O     0.00000   -0.00772    2.31151
 54 O    -0.00000    0.01554   -3.00787
 55 Mo    0.00000   -0.02095    0.13205
 56 Mo   -0.00000    0.00696   -0.36233
 57 O     2.59701    0.01880   -0.24420
 58 O    -2.59701    0.01880   -0.24420
 59 O     0.00000   -0.08485    2.37531
 60 O    -0.00000    0.03131   -0.07730
 61 Mo    0.00000   -0.27648    0.60373
 62 Mo   -0.00000    0.05452    0.08881
 63 O     0.00219    0.03606   -0.04462
 64 O    -0.00219    0.03606   -0.04462
 65 O     0.00000   -0.01462   -0.16828
 66 O     0.00000   -0.00512   -0.18202
 67 Mo   -0.00000    0.19718   -0.36437
 68 Mo   -0.00000    0.28947    0.05226
 69 O     1.01129    0.78005   -0.66198
 70 O    -1.01129    0.78005   -0.66198
 71 O    -0.00000    0.06976    0.18512
 72 O     0.00000   -3.50371   -4.38931
 73 N    -0.00000    5.14014    4.51523
 74 O     0.00000   -0.02565   -0.50036
 75 N     0.00000   -1.76310    0.98761

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    1.869072   25.547665    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.249163   24.416372    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.493804   25.233233    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.719750   24.330462    ( 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  06:23:03  -2.14   +inf  -640.340028    4      1      
iter:   2  06:25:58  -2.17  -2.40  -644.997174    37     1      
iter:   3  06:28:52  -2.21  -1.78  -643.241488    34     1      
iter:   4  06:31:47  -2.73  -1.79  -640.317522    3      1      
iter:   5  06:34:42  -3.06  -2.43  -640.172952    3      1      
iter:   6  06:37:37  -3.69  -2.72  -640.135772    3      1      
iter:   7  06:40:31  -3.63  -2.77  -640.057139    3      1      
iter:   8  06:43:26  -3.60  -3.26  -640.044716    2      1      
iter:   9  06:46:20  -4.08  -3.45  -640.053659    3      1      
iter:  10  06:49:15  -4.14  -3.35  -640.041264    3      1      
iter:  11  06:52:09  -4.35  -3.43  -640.058077    3      1      
iter:  12  06:55:04  -4.40  -3.23  -640.051666    3      1      
iter:  13  06:57:58  -4.68  -3.35  -640.043539    2      1      
iter:  14  07:00:53  -5.12  -4.01  -640.043362    2      1      
iter:  15  07:03:48  -5.44  -4.06  -640.045333    2      1      
iter:  16  07:06:42  -5.61  -3.98  -640.042726    2      1      
iter:  17  07:09:37  -5.93  -4.01  -640.042825    2      1      
iter:  18  07:12:32  -6.28  -4.07  -640.043986    2      1      
iter:  19  07:15:26  -6.40  -4.24  -640.043689    2      1      
iter:  20  07:18:21  -6.42  -4.46  -640.043543    2      1      
iter:  21  07:21:15  -6.53  -4.48  -640.044232    2      1      
iter:  22  07:24:09  -7.12  -4.55  -640.044069    2      1      
iter:  23  07:27:03  -7.21  -4.69  -640.043795    2      1      
iter:  24  07:29:58  -7.34  -4.84  -640.044063    2      1      
iter:  25  07:32:52  -7.45  -4.78  -640.043908    2      1      

Converged after 25 iterations.

Dipole moment: (-59.230348, -41.979490, -0.710952) |e|*Ang

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

Kinetic:       +229.743132
Potential:     -437.369118
External:        +0.000000
XC:            -445.130214
Entropy (-ST):   -1.372924
Local:          +13.398754
--------------------------
Free energy:   -640.730369
Extrapolated:  -640.043908

Fermi level: -5.53691

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.41389    0.05026
  0   322     -5.39659    0.04385
  0   323     -5.32349    0.02351
  0   324     -5.27885    0.01564

  1   321     -5.65522    0.34022
  1   322     -5.63914    0.32686
  1   323     -5.61958    0.30918
  1   324     -5.56059    0.24841



Forces in eV/Ang:
  0 O    -0.00000    0.00654    0.79966
  1 Mo    0.00000   -0.00348   -3.08306
  2 Mo    0.00000   -0.00026    2.36031
  3 O     2.48151    0.00299   -0.42136
  4 O    -2.48151    0.00299   -0.42136
  5 O     0.00000   -0.00870    2.29766
  6 O     0.00000   -0.00024   -3.04629
  7 Mo    0.00000   -0.19918   -0.13524
  8 Mo   -0.00000    0.03412   -0.26588
  9 O     2.61380    0.00099   -0.20986
 10 O    -2.61380    0.00099   -0.20986
 11 O     0.00000   -0.02495    2.07988
 12 O     0.00000    0.00098   -0.09991
 13 Mo   -0.00000    0.26679    0.49653
 14 Mo    0.00000   -0.02481    0.02889
 15 O     0.00478   -0.02026   -0.04202
 16 O    -0.00478   -0.02026   -0.04202
 17 O    -0.00000    0.32883   -1.58719
 18 O     0.00000   -0.02571    0.01382
 19 Mo    0.00000   -0.20138   -0.07597
 20 Mo    0.00000   -2.36072    1.60578
 21 O     0.56729   -0.53056   -0.30546
 22 O    -0.56729   -0.53056   -0.30546
 23 O     0.00000   -0.08118    0.16188
 24 O     0.00000   -0.00517    0.80922
 25 Mo    0.00000   -0.01626   -3.10649
 26 Mo    0.00000   -0.00065    2.34884
 27 O     2.48472   -0.00227   -0.42245
 28 O    -2.48472   -0.00227   -0.42245
 29 O    -0.00000    0.01277    2.28055
 30 O     0.00000   -0.01980   -3.00607
 31 Mo   -0.00000    0.23953   -0.07092
 32 Mo    0.00000   -0.03323   -0.22891
 33 O     2.60938   -0.01871   -0.24439
 34 O    -2.60938   -0.01871   -0.24439
 35 O    -0.00000    0.06657    2.25856
 36 O    -0.00000    0.03075   -0.14191
 37 Mo    0.00000   -0.10274    0.57141
 38 Mo    0.00000   -0.06717    0.08291
 39 O    -0.00094    0.01175   -0.06476
 40 O     0.00094    0.01175   -0.06476
 41 O    -0.00000    0.17466   -1.48951
 42 O    -0.00000    0.03436   -0.09025
 43 Mo   -0.00000    0.23004   -0.24921
 44 Mo   -0.00000    1.05411    2.25066
 45 O     0.57034    0.03560    0.26233
 46 O    -0.57034    0.03560    0.26233
 47 O     0.00000   -0.18062    0.26765
 48 O     0.00000    0.00016    0.80274
 49 Mo   -0.00000    0.02133   -3.08895
 50 Mo    0.00000   -0.00049    2.33797
 51 O     2.47355    0.00053   -0.42321
 52 O    -2.47355    0.00053   -0.42321
 53 O     0.00000   -0.00799    2.31077
 54 O    -0.00000    0.01540   -3.00772
 55 Mo    0.00000   -0.02106    0.13180
 56 Mo   -0.00000    0.00638   -0.36273
 57 O     2.59684    0.01892   -0.24418
 58 O    -2.59684    0.01892   -0.24418
 59 O     0.00000   -0.08493    2.37456
 60 O    -0.00000    0.03447   -0.07677
 61 Mo    0.00000   -0.27086    0.60594
 62 Mo   -0.00000    0.05568    0.08925
 63 O     0.00401    0.03557   -0.04473
 64 O    -0.00401    0.03557   -0.04473
 65 O     0.00000   -0.01894   -0.18029
 66 O     0.00000   -0.00593   -0.18212
 67 Mo   -0.00000    0.20194   -0.36926
 68 Mo   -0.00000    0.29291    0.07904
 69 O     0.99993    0.77865   -0.67083
 70 O    -0.99993    0.77865   -0.67083
 71 O    -0.00000    0.07058    0.18796
 72 O     0.00000   -3.33526   -3.92103
 73 N    -0.00000    4.96087    4.19328
 74 O     0.00000   -0.12059   -0.56563
 75 N     0.00000   -1.60970    0.99624

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    1.829919   25.539478    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.229050   24.420168    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.527229   25.213563    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.723904   24.331282    ( 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  -2.07   +inf  -640.670679    4      1      
iter:   2  07:48:38  -1.90  -2.25  -650.728511    37     1      
iter:   3  07:51:32  -2.00  -1.60  -643.842746    30     1      
iter:   4  07:54:26  -2.51  -1.76  -640.574327    3      1      
iter:   5  07:57:21  -2.87  -2.31  -640.303704    3      1      
iter:   6  08:00:15  -3.54  -2.63  -640.240869    3      1      
iter:   7  08:03:10  -3.38  -2.69  -640.133207    3      1      
iter:   8  08:06:05  -3.33  -3.11  -640.115463    2      1      
iter:   9  08:08:59  -3.83  -3.39  -640.128585    3      1      
iter:  10  08:11:54  -3.95  -3.19  -640.111313    3      1      
iter:  11  08:14:48  -4.27  -3.34  -640.133500    3      1      
iter:  12  08:17:43  -4.20  -3.12  -640.117366    2      1      
iter:  13  08:20:37  -4.47  -3.56  -640.113640    3      1      
iter:  14  08:23:31  -4.83  -3.66  -640.110610    3      1      
iter:  15  08:26:25  -5.24  -3.62  -640.116658    2      1      
iter:  16  08:29:19  -5.46  -3.68  -640.114687    2      1      
iter:  17  08:32:13  -5.50  -3.96  -640.112473    2      1      
iter:  18  08:35:07  -5.92  -4.09  -640.113475    2      1      
iter:  19  08:38:02  -6.14  -4.35  -640.112495    2      1      
iter:  20  08:40:56  -6.34  -4.12  -640.113649    2      1      
iter:  21  08:43:50  -6.64  -4.49  -640.113348    2      1      
iter:  22  08:46:45  -6.87  -4.39  -640.113540    2      1      
iter:  23  08:49:41  -7.11  -4.74  -640.113224    2      1      
iter:  24  08:52:35  -7.45  -4.87  -640.113699    2      1      

Converged after 24 iterations.

Dipole moment: (-59.229982, -42.047471, -0.684192) |e|*Ang

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

Kinetic:       +230.484554
Potential:     -437.958529
External:        +0.000000
XC:            -445.351554
Entropy (-ST):   -1.373193
Local:          +13.398427
--------------------------
Free energy:   -640.800295
Extrapolated:  -640.113699

Fermi level: -5.51177

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.38820    0.05004
  0   322     -5.37090    0.04365
  0   323     -5.29817    0.02348
  0   324     -5.25366    0.01564

  1   321     -5.63066    0.34068
  1   322     -5.61377    0.32666
  1   323     -5.59657    0.31118
  1   324     -5.53505    0.24797



Forces in eV/Ang:
  0 O    -0.00000    0.00659    0.79989
  1 Mo    0.00000   -0.00301   -3.08357
  2 Mo    0.00000   -0.00031    2.35908
  3 O     2.48049    0.00302   -0.42228
  4 O    -2.48049    0.00302   -0.42228
  5 O     0.00000   -0.00852    2.29605
  6 O     0.00000   -0.00040   -3.04723
  7 Mo    0.00000   -0.19886   -0.13691
  8 Mo   -0.00000    0.03411   -0.26868
  9 O     2.61403    0.00143   -0.21042
 10 O    -2.61403    0.00143   -0.21042
 11 O     0.00000   -0.02466    2.08039
 12 O    -0.00000    0.00293   -0.09864
 13 Mo   -0.00000    0.26796    0.49398
 14 Mo    0.00000   -0.02494    0.02797
 15 O     0.00466   -0.02036   -0.04227
 16 O    -0.00466   -0.02036   -0.04227
 17 O    -0.00000    0.33068   -1.55806
 18 O     0.00000   -0.02454    0.01386
 19 Mo    0.00000   -0.21458   -0.09433
 20 Mo    0.00000   -2.42018    1.49066
 21 O     0.58304   -0.52354   -0.31097
 22 O    -0.58304   -0.52354   -0.31097
 23 O     0.00000   -0.07326    0.18092
 24 O     0.00000   -0.00505    0.81010
 25 Mo    0.00000   -0.01716   -3.10705
 26 Mo    0.00000   -0.00073    2.34803
 27 O     2.48372   -0.00228   -0.42337
 28 O    -2.48372   -0.00228   -0.42337
 29 O    -0.00000    0.01281    2.27846
 30 O     0.00000   -0.01954   -3.00773
 31 Mo   -0.00000    0.23932   -0.07254
 32 Mo    0.00000   -0.03281   -0.22850
 33 O     2.60955   -0.01922   -0.24507
 34 O    -2.60955   -0.01922   -0.24507
 35 O    -0.00000    0.06645    2.25828
 36 O    -0.00000    0.02854   -0.14204
 37 Mo    0.00000   -0.10076    0.56715
 38 Mo    0.00000   -0.06815    0.07911
 39 O    -0.00100    0.01187   -0.06444
 40 O     0.00100    0.01187   -0.06444
 41 O    -0.00000    0.19398   -1.47374
 42 O    -0.00000    0.03224   -0.08455
 43 Mo   -0.00000    0.23254   -0.25839
 44 Mo   -0.00000    1.00071    2.31283
 45 O     0.56227    0.02064    0.27209
 46 O    -0.56227    0.02064    0.27209
 47 O     0.00000   -0.18150    0.27146
 48 O     0.00000    0.00008    0.80333
 49 Mo   -0.00000    0.02186   -3.08976
 50 Mo    0.00000   -0.00037    2.33716
 51 O     2.47256    0.00051   -0.42417
 52 O    -2.47256    0.00051   -0.42417
 53 O     0.00000   -0.00824    2.30870
 54 O    -0.00000    0.01519   -3.00931
 55 Mo    0.00000   -0.02112    0.13010
 56 Mo   -0.00000    0.00568   -0.36310
 57 O     2.59664    0.01903   -0.24476
 58 O    -2.59664    0.01903   -0.24476
 59 O     0.00000   -0.08504    2.37357
 60 O    -0.00000    0.03807   -0.07732
 61 Mo    0.00000   -0.26477    0.60754
 62 Mo   -0.00000    0.05704    0.08903
 63 O     0.00675    0.03514   -0.04485
 64 O    -0.00675    0.03514   -0.04485
 65 O     0.00000   -0.02448   -0.19369
 66 O     0.00000   -0.00643   -0.18074
 67 Mo   -0.00000    0.20661   -0.37568
 68 Mo   -0.00000    0.29177    0.11449
 69 O     0.98369    0.77658   -0.68126
 70 O    -0.98369    0.77658   -0.68126
 71 O    -0.00000    0.07161    0.18980
 72 O     0.00000   -2.99729   -3.33231
 73 N    -0.00000    4.74886    3.58396
 74 O     0.00000   -0.25959   -0.70883
 75 N     0.00000   -1.42345    1.03553

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    1.790614   25.532055    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.213775   24.422847    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.557886   25.192424    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.724631   24.333090    ( 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  08:59:19  -2.07   +inf  -641.382933    4      1      
iter:   2  09:02:14  -1.54  -2.05  -669.764291    33     1      
iter:   3  09:05:08  -1.78  -1.42  -641.891333    4      1      
iter:   4  09:08:03  -2.50  -1.93  -641.144847    3      1      
iter:   5  09:10:57  -2.90  -2.14  -640.392619    3      1      
iter:   6  09:13:51  -3.42  -2.60  -640.323039    3      1      
iter:   7  09:16:46  -3.09  -2.65  -640.198836    3      1      
iter:   8  09:19:40  -3.33  -3.04  -640.201277    3      1      
iter:   9  09:22:35  -3.62  -3.22  -640.205315    3      1      
iter:  10  09:25:29  -3.92  -3.15  -640.190547    2      1      
iter:  11  09:28:23  -4.15  -3.49  -640.206694    2      1      
iter:  12  09:31:18  -4.12  -3.14  -640.189471    3      1      
iter:  13  09:34:13  -4.51  -3.78  -640.189376    2      1      
iter:  14  09:37:07  -4.78  -3.86  -640.186462    2      1      
iter:  15  09:40:01  -5.04  -3.80  -640.187469    2      1      
iter:  16  09:42:56  -5.53  -4.06  -640.191105    2      1      
iter:  17  09:45:51  -5.67  -3.76  -640.188011    2      1      
iter:  18  09:48:45  -6.07  -4.24  -640.187840    2      1      
iter:  19  09:51:39  -6.15  -4.21  -640.188958    2      1      
iter:  20  09:54:33  -6.35  -4.40  -640.188169    2      1      
iter:  21  09:57:27  -6.62  -4.56  -640.188114    2      1      
iter:  22  10:00:22  -7.08  -4.59  -640.188345    2      1      
iter:  23  10:03:16  -7.25  -4.85  -640.188295    2      1      
iter:  24  10:06:10  -7.28  -4.87  -640.188340    2      1      
iter:  25  10:09:04  -7.41  -4.97  -640.188467    2      1      

Converged after 25 iterations.

Dipole moment: (-59.229669, -42.113532, -0.657291) |e|*Ang

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

Kinetic:       +231.393675
Potential:     -438.678643
External:        +0.000000
XC:            -445.617448
Entropy (-ST):   -1.374207
Local:          +13.401052
--------------------------
Free energy:   -640.875571
Extrapolated:  -640.188467

Fermi level: -5.48579

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.36273    0.05024
  0   322     -5.34415    0.04338
  0   323     -5.27236    0.02351
  0   324     -5.22785    0.01566

  1   321     -5.60502    0.34096
  1   322     -5.58810    0.32692
  1   323     -5.57215    0.31263
  1   324     -5.50966    0.24863



Forces in eV/Ang:
  0 O    -0.00000    0.00664    0.79590
  1 Mo    0.00000   -0.00263   -3.08155
  2 Mo    0.00000   -0.00033    2.35936
  3 O     2.48162    0.00300   -0.42174
  4 O    -2.48162    0.00300   -0.42174
  5 O     0.00000   -0.00842    2.29782
  6 O     0.00000   -0.00054   -3.04571
  7 Mo    0.00000   -0.19864   -0.13645
  8 Mo   -0.00000    0.03422   -0.27085
  9 O     2.61448    0.00188   -0.21018
 10 O    -2.61448    0.00188   -0.21018
 11 O     0.00000   -0.02468    2.08115
 12 O    -0.00000    0.00458   -0.09634
 13 Mo   -0.00000    0.27111    0.49632
 14 Mo    0.00000   -0.02519    0.02745
 15 O     0.00431   -0.02055   -0.04193
 16 O    -0.00431   -0.02055   -0.04193
 17 O    -0.00000    0.32740   -1.53988
 18 O     0.00000   -0.02403    0.01559
 19 Mo    0.00000   -0.22427   -0.11190
 20 Mo    0.00000   -2.46533    1.40313
 21 O     0.59633   -0.51700   -0.31127
 22 O    -0.59633   -0.51700   -0.31127
 23 O     0.00000   -0.06446    0.19734
 24 O     0.00000   -0.00493    0.80665
 25 Mo    0.00000   -0.01788   -3.10504
 26 Mo    0.00000   -0.00080    2.34875
 27 O     2.48483   -0.00227   -0.42284
 28 O    -2.48483   -0.00227   -0.42284
 29 O    -0.00000    0.01284    2.27972
 30 O     0.00000   -0.01948   -3.00665
 31 Mo   -0.00000    0.23920   -0.07221
 32 Mo    0.00000   -0.03243   -0.22763
 33 O     2.60989   -0.01975   -0.24485
 34 O    -2.60989   -0.01975   -0.24485
 35 O    -0.00000    0.06675    2.25802
 36 O    -0.00000    0.02649   -0.14242
 37 Mo    0.00000   -0.09969    0.56921
 38 Mo    0.00000   -0.06765    0.07744
 39 O    -0.00118    0.01185   -0.06408
 40 O     0.00118    0.01185   -0.06408
 41 O    -0.00000    0.22224   -1.46373
 42 O    -0.00000    0.03315   -0.08101
 43 Mo   -0.00000    0.23207   -0.26554
 44 Mo   -0.00000    0.92361    2.36867
 45 O     0.55846    0.01000    0.28397
 46 O    -0.55846    0.01000    0.28397
 47 O     0.00000   -0.18323    0.27928
 48 O     0.00000    0.00002    0.79967
 49 Mo   -0.00000    0.02231   -3.08807
 50 Mo    0.00000   -0.00027    2.33786
 51 O     2.47371    0.00052   -0.42366
 52 O    -2.47371    0.00052   -0.42366
 53 O     0.00000   -0.00843    2.30996
 54 O    -0.00000    0.01518   -3.00827
 55 Mo    0.00000   -0.02120    0.13066
 56 Mo   -0.00000    0.00496   -0.36250
 57 O     2.59667    0.01914   -0.24462
 58 O    -2.59667    0.01914   -0.24462
 59 O     0.00000   -0.08527    2.37293
 60 O    -0.00000    0.04173   -0.07929
 61 Mo    0.00000   -0.25968    0.61358
 62 Mo   -0.00000    0.05705    0.09016
 63 O     0.00828    0.03490   -0.04385
 64 O    -0.00828    0.03490   -0.04385
 65 O     0.00000   -0.03323   -0.20582
 66 O     0.00000   -0.00931   -0.17981
 67 Mo   -0.00000    0.21114   -0.37826
 68 Mo   -0.00000    0.28862    0.15009
 69 O     0.95761    0.77058   -0.68952
 70 O    -0.95761    0.77058   -0.68952
 71 O    -0.00000    0.07227    0.19310
 72 O     0.00000   -2.59463   -2.59091
 73 N    -0.00000    4.44589    2.87546
 74 O     0.00000   -0.45233   -0.79566
 75 N     0.00000   -1.22640    1.05326

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    1.750975   25.526688    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.204792   24.423276    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.583151   25.171767    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.720637   24.335665    ( 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  -2.08   +inf  -640.999501    4      1      
iter:   2  10:18:37  -1.77  -2.19  -655.608352    36     1      
iter:   3  10:21:32  -1.94  -1.52  -643.169071    3      1      
iter:   4  10:24:26  -2.49  -1.82  -640.836321    3      1      
iter:   5  10:27:20  -2.88  -2.23  -640.473673    3      1      
iter:   6  10:30:15  -3.53  -2.60  -640.385795    3      1      
iter:   7  10:33:09  -3.22  -2.71  -640.279123    3      1      
iter:   8  10:36:04  -3.35  -3.08  -640.274952    3      1      
iter:   9  10:38:58  -3.72  -3.35  -640.284145    3      1      
iter:  10  10:41:52  -4.04  -3.17  -640.269633    2      1      
iter:  11  10:44:47  -4.32  -3.46  -640.281845    2      1      
iter:  12  10:47:41  -4.33  -3.24  -640.279617    3      1      
iter:  13  10:50:36  -4.42  -3.31  -640.270158    2      1      
iter:  14  10:53:30  -4.76  -3.88  -640.267427    2      1      
iter:  15  10:56:25  -5.20  -3.94  -640.267859    2      1      
iter:  16  10:59:19  -5.50  -4.01  -640.267942    2      1      
iter:  17  11:02:14  -5.93  -4.08  -640.268795    2      1      
iter:  18  11:05:08  -6.15  -4.30  -640.267970    2      1      
iter:  19  11:08:03  -6.36  -4.08  -640.269464    2      1      
iter:  20  11:10:58  -6.46  -4.33  -640.269098    2      1      
iter:  21  11:13:53  -6.63  -4.70  -640.269053    2      1      
iter:  22  11:16:47  -6.87  -4.75  -640.269069    2      1      
iter:  23  11:19:41  -7.27  -4.79  -640.268995    2      1      
iter:  24  11:22:36  -7.44  -4.91  -640.269071    2      1      

Converged after 24 iterations.

Dipole moment: (-59.229251, -42.171110, -0.633860) |e|*Ang

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

Kinetic:       +232.495825
Potential:     -439.570338
External:        +0.000000
XC:            -445.908391
Entropy (-ST):   -1.373944
Local:          +13.400805
--------------------------
Free energy:   -640.956043
Extrapolated:  -640.269071

Fermi level: -5.46308

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.33995    0.05021
  0   322     -5.32078    0.04315
  0   323     -5.24966    0.02351
  0   324     -5.20508    0.01565

  1   321     -5.58271    0.34127
  1   322     -5.56541    0.32694
  1   323     -5.55138    0.31442
  1   324     -5.48701    0.24869



Forces in eV/Ang:
  0 O    -0.00000    0.00665    0.79581
  1 Mo    0.00000   -0.00240   -3.07959
  2 Mo    0.00000   -0.00032    2.35952
  3 O     2.48156    0.00301   -0.42180
  4 O    -2.48156    0.00301   -0.42180
  5 O     0.00000   -0.00837    2.29726
  6 O     0.00000   -0.00062   -3.04495
  7 Mo    0.00000   -0.19848   -0.13619
  8 Mo   -0.00000    0.03431   -0.27151
  9 O     2.61443    0.00226   -0.20989
 10 O    -2.61443    0.00226   -0.20989
 11 O     0.00000   -0.02460    2.08214
 12 O    -0.00000    0.00629   -0.09582
 13 Mo   -0.00000    0.27532    0.50076
 14 Mo    0.00000   -0.02475    0.02686
 15 O     0.00376   -0.02107   -0.04235
 16 O    -0.00376   -0.02107   -0.04235
 17 O    -0.00000    0.32243   -1.52564
 18 O     0.00000   -0.02369    0.01626
 19 Mo    0.00000   -0.23804   -0.12730
 20 Mo    0.00000   -2.48614    1.30218
 21 O     0.61017   -0.51488   -0.31406
 22 O    -0.61017   -0.51488   -0.31406
 23 O     0.00000   -0.05895    0.21404
 24 O     0.00000   -0.00484    0.80696
 25 Mo    0.00000   -0.01831   -3.10302
 26 Mo    0.00000   -0.00091    2.34923
 27 O     2.48476   -0.00227   -0.42290
 28 O    -2.48476   -0.00227   -0.42290
 29 O    -0.00000    0.01281    2.27877
 30 O     0.00000   -0.01942   -3.00641
 31 Mo   -0.00000    0.23901   -0.07204
 32 Mo    0.00000   -0.03188   -0.22546
 33 O     2.60982   -0.02018   -0.24456
 34 O    -2.60982   -0.02018   -0.24456
 35 O    -0.00000    0.06680    2.25832
 36 O    -0.00000    0.02486   -0.14452
 37 Mo    0.00000   -0.09967    0.57925
 38 Mo    0.00000   -0.06853    0.07540
 39 O    -0.00198    0.01214   -0.06466
 40 O     0.00198    0.01214   -0.06466
 41 O    -0.00000    0.25509   -1.46172
 42 O    -0.00000    0.03167   -0.07831
 43 Mo   -0.00000    0.23674   -0.27668
 44 Mo   -0.00000    0.82360    2.41666
 45 O     0.55963    0.00598    0.28474
 46 O    -0.55963    0.00598    0.28474
 47 O     0.00000   -0.18337    0.28467
 48 O     0.00000    0.00001    0.79984
 49 Mo   -0.00000    0.02259   -3.08634
 50 Mo    0.00000   -0.00019    2.33835
 51 O     2.47367    0.00052   -0.42378
 52 O    -2.47367    0.00052   -0.42378
 53 O     0.00000   -0.00850    2.30877
 54 O    -0.00000    0.01514   -3.00804
 55 Mo    0.00000   -0.02114    0.13100
 56 Mo   -0.00000    0.00420   -0.35981
 57 O     2.59618    0.01920   -0.24442
 58 O    -2.59618    0.01920   -0.24442
 59 O     0.00000   -0.08539    2.37280
 60 O    -0.00000    0.04530   -0.08375
 61 Mo    0.00000   -0.25628    0.61698
 62 Mo   -0.00000    0.05771    0.08922
 63 O     0.01003    0.03489   -0.04393
 64 O    -0.01003    0.03489   -0.04393
 65 O     0.00000   -0.04320   -0.21753
 66 O     0.00000   -0.00956   -0.17845
 67 Mo   -0.00000    0.21402   -0.37745
 68 Mo   -0.00000    0.28319    0.19606
 69 O     0.92112    0.76269   -0.69258
 70 O    -0.92112    0.76269   -0.69258
 71 O    -0.00000    0.07393    0.19577
 72 O     0.00000   -2.23147   -1.86750
 73 N    -0.00000    4.07303    2.22061
 74 O     0.00000   -0.60837   -0.82672
 75 N     0.00000   -0.95906    1.05123

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    1.711002   25.525240    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.200433   24.422596    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.601624   25.152771    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.715838   24.338853    ( 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  -2.14   +inf  -641.094607    4      1      
iter:   2  11:32:08  -1.74  -2.16  -657.868720    35     1      
iter:   3  11:35:03  -1.94  -1.50  -642.519189    3      1      
iter:   4  11:37:57  -2.54  -1.88  -640.924645    3      1      
iter:   5  11:40:51  -2.98  -2.23  -640.520299    3      1      
iter:   6  11:43:46  -3.51  -2.63  -640.422458    3      1      
iter:   7  11:46:39  -3.24  -2.81  -640.349784    3      1      
iter:   8  11:49:34  -3.47  -3.09  -640.361776    3      1      
iter:   9  11:52:28  -3.78  -3.15  -640.361705    3      1      
iter:  10  11:55:22  -4.12  -3.14  -640.346107    2      1      
iter:  11  11:58:17  -4.39  -3.51  -640.354251    2      1      
iter:  12  12:01:12  -4.29  -3.31  -640.344084    3      1      
iter:  13  12:04:07  -4.75  -3.86  -640.344674    2      1      
iter:  14  12:07:01  -4.85  -3.98  -640.344146    2      1      
iter:  15  12:09:56  -5.19  -4.20  -640.343937    2      1      
iter:  16  12:12:50  -5.71  -4.20  -640.345458    2      1      
iter:  17  12:15:44  -5.94  -4.00  -640.343409    2      1      
iter:  18  12:18:38  -6.27  -4.14  -640.343699    2      1      
iter:  19  12:21:33  -6.36  -4.27  -640.344200    2      1      
iter:  20  12:24:27  -6.61  -4.52  -640.344000    2      1      
iter:  21  12:27:22  -6.84  -4.62  -640.344273    2      1      
iter:  22  12:30:16  -7.12  -4.90  -640.343999    2      1      
iter:  23  12:33:11  -7.24  -4.71  -640.344020    2      1      
iter:  24  12:36:05  -7.33  -4.73  -640.344213    2      1      
iter:  25  12:39:00  -7.61  -4.98  -640.344203    2      1      

Converged after 25 iterations.

Dipole moment: (-59.228980, -42.214737, -0.611667) |e|*Ang

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

Kinetic:       +233.641823
Potential:     -440.490615
External:        +0.000000
XC:            -446.209392
Entropy (-ST):   -1.373791
Local:          +13.400877
--------------------------
Free energy:   -641.031098
Extrapolated:  -640.344203

Fermi level: -5.44171

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -5.31883    0.05031
  0   322     -5.29894    0.04299
  0   323     -5.22834    0.02353
  0   324     -5.18383    0.01567

  1   321     -5.56162    0.34150
  1   322     -5.54421    0.32709
  1   323     -5.53174    0.31601
  1   324     -5.46599    0.24907



Forces in eV/Ang:
  0 O    -0.00000    0.00663    0.79407
  1 Mo    0.00000   -0.00231   -3.07857
  2 Mo    0.00000   -0.00030    2.36004
  3 O     2.48241    0.00301   -0.42162
  4 O    -2.48241    0.00301   -0.42162
  5 O     0.00000   -0.00838    2.29736
  6 O     0.00000   -0.00067   -3.04430
  7 Mo    0.00000   -0.19857   -0.13601
  8 Mo   -0.00000    0.03436   -0.27146
  9 O     2.61447    0.00254   -0.20971
 10 O    -2.61447    0.00254   -0.20971
 11 O     0.00000   -0.02459    2.08260
 12 O    -0.00000    0.00789   -0.09551
 13 Mo   -0.00000    0.28015    0.50741
 14 Mo    0.00000   -0.02421    0.02757
 15 O     0.00363   -0.02168   -0.04278
 16 O    -0.00363   -0.02168   -0.04278
 17 O    -0.00000    0.31312   -1.51833
 18 O     0.00000   -0.02347    0.01627
 19 Mo    0.00000   -0.24903   -0.14154
 20 Mo    0.00000   -2.48350    1.25488
 21 O     0.62435   -0.51636   -0.31432
 22 O    -0.62435   -0.51636   -0.31432
 23 O     0.00000   -0.05442    0.22877
 24 O     0.00000   -0.00480    0.80548
 25 Mo    0.00000   -0.01847   -3.10192
 26 Mo    0.00000   -0.00098    2.34999
 27 O     2.48560   -0.00228   -0.42273
 28 O    -2.48560   -0.00228   -0.42273
 29 O    -0.00000    0.01276    2.27869
 30 O     0.00000   -0.01937   -3.00605
 31 Mo   -0.00000    0.23902   -0.07202
 32 Mo    0.00000   -0.03139   -0.22346
 33 O     2.60984   -0.02045   -0.24430
 34 O    -2.60984   -0.02045   -0.24430
 35 O    -0.00000    0.06685    2.25797
 36 O    -0.00000    0.02339   -0.14682
 37 Mo    0.00000   -0.10091    0.59278
 38 Mo    0.00000   -0.06892    0.07498
 39 O    -0.00228    0.01237   -0.06532
 40 O     0.00228    0.01237   -0.06532
 41 O    -0.00000    0.28604   -1.46065
 42 O    -0.00000    0.03131   -0.07590
 43 Mo   -0.00000    0.24014   -0.28831
 44 Mo   -0.00000    0.73060    2.44488
 45 O     0.56675    0.00828    0.28219
 46 O    -0.56675    0.00828    0.28219
 47 O     0.00000   -0.18238    0.28919
 48 O     0.00000    0.00004    0.79834
 49 Mo   -0.00000    0.02272   -3.08538
 50 Mo    0.00000   -0.00015    2.33911
 51 O     2.47453    0.00053   -0.42365
 52 O    -2.47453    0.00053   -0.42365
 53 O     0.00000   -0.00850    2.30846
 54 O    -0.00000    0.01514   -3.00771
 55 Mo    0.00000   -0.02108    0.13114
 56 Mo   -0.00000    0.00358   -0.35679
 57 O     2.59576    0.01923   -0.24432
 58 O    -2.59576    0.01923   -0.24432
 59 O     0.00000   -0.08541    2.37218
 60 O    -0.00000    0.04781   -0.08858
 61 Mo    0.00000   -0.25434    0.62078
 62 Mo   -0.00000    0.05770    0.08928
 63 O     0.01216    0.03509   -0.04353
 64 O    -0.01216    0.03509   -0.04353
 65 O     0.00000   -0.05353   -0.22590
 66 O     0.00000   -0.01028   -0.17656
 67 Mo   -0.00000    0.21627   -0.37975
 68 Mo   -0.00000    0.27939    0.23437
 69 O     0.88541    0.75234   -0.69114
 70 O    -0.88541    0.75234   -0.69114
 71 O    -0.00000    0.07451    0.19795
 72 O     0.00000   -1.78228   -1.12845
 73 N    -0.00000    3.68584    1.51814
 74 O     0.00000   -0.68613   -0.81277
 75 N     0.00000   -0.79762    0.92087

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    1.671032   25.526802    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.202293   24.419656    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    5.616519   25.133661    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    4.707333   24.342349    ( 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  12:45:39  -2.14   +inf  -640.823791    4      1      
iter:   2  12:48:33  -2.01  -2.30  -648.905726    36     1      
iter:   3  12:51:28  -2.16  -1.65  -642.307268    3      1      
iter:   4  12:54:23  -2.70  -1.91  -640.710223    3      1      
iter:   5  12:57:18  -3.14  -2.39  -640.539699    3      1      
iter:   6  13:00:12  -3.71  -2.73  -640.482720    3      1      
iter:   7  13:03:07  -3.48  -2.90  -640.427720    3      1      
iter:   8  13:06:01  -3.66  -3.23  -640.432412    3      1      
