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

User:   hao@node062.cluster
Date:   Thu Feb 10 16:13:41 2022
Arch:   x86_64
Pid:    64761
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:  120

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

H-setup:
  name: Hydrogen
  id: ea3f9156a1dc40d47a60fdce8f8bd75d
  Z: 1
  valence: 1
  core: 0
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/H.RPBE.gz
  cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
  valence states:
                energy  radius
    1s(1.00)    -6.572   0.476
    *s          20.639   0.476
    *p           0.000   0.476

  Using partial waves for H as LCAO basis

Reference energy: -2746485.630492

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): 1

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

9 k-points: 3 x 3 x 1 Monkhorst-Pack grid
5 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   -0.33333333    0.00000000          2/9
   3:     0.33333333    0.00000000    0.00000000          2/9
   4:     0.33333333    0.33333333    0.00000000          2/9

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: 83.77 MiB
  Calculator: 573.21 MiB
    Density: 13.80 MiB
      Arrays: 2.95 MiB
      Localized functions: 9.71 MiB
      Mixer: 1.14 MiB
    Hamiltonian: 2.56 MiB
      Arrays: 1.93 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.63 MiB
    Wavefunctions: 556.85 MiB
      Arrays psit_nG: 441.61 MiB
      Eigensolver: 112.56 MiB
      Projections: 1.36 MiB
      Projectors: 1.32 MiB

Total number of cores used: 24
Domain decomposition: 2 x 2 x 6

Number of atoms: 76
Number of atomic orbitals: 517
Number of bands in calculation: 389
Bands to converge: occupied states only
Number of valence electrons: 641

... initialized

Initializing position-dependent things.

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

                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.477364    1.495332   24.529720    ( 0.0000,  0.0000,  0.0000)
  73 N      3.504608    1.045449   25.642597    ( 0.0000,  0.0000,  0.0000)
  74 O      3.414265    2.013686   26.728958    ( 0.0000,  0.0000,  0.0000)
  75 H      3.309212    2.888237   26.281279    ( 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  16:16:40  +0.95   +inf  -771.481270    3      1      
iter:   2  16:18:54  +0.14  -0.93  -728.548543    36     1      
iter:   3  16:21:07  +0.39  -0.99  -671.025364    36     1      
iter:   4  16:23:20  +0.40  -1.16  -882.030456    35     1      
iter:   5  16:25:34  -0.40  -0.87  -651.637929    36     1      
iter:   6  16:27:48  -0.41  -1.30  -646.225380    3      1      
iter:   7  16:30:02  -0.98  -1.36  -639.008213    36     1      
iter:   8  16:32:15  -1.53  -1.43  -638.527517    2      1      
iter:   9  16:34:30  -1.34  -1.45  -642.665946    35     1      
iter:  10  16:36:46  -1.57  -1.45  -640.264562    37     1      
iter:  11  16:39:02  -1.70  -1.53  -638.836812    3      1      
iter:  12  16:41:18  -1.62  -1.67  -638.435889    36     1      
iter:  13  16:43:33  -1.67  -1.82  -638.039795    4      1      
iter:  14  16:45:48  -1.87  -2.03  -638.174354    3      1      
iter:  15  16:48:03  -2.04  -2.05  -637.552401    3      1      
iter:  16  16:50:18  -2.32  -2.29  -637.508747    3      1      
iter:  17  16:52:34  -2.58  -2.36  -637.488313    3      1      
iter:  18  16:54:50  -2.62  -2.34  -637.443415    2      1      
iter:  19  16:57:06  -3.10  -2.51  -637.618538    3      1      
iter:  20  16:59:22  -3.18  -2.28  -637.436653    3      1      
iter:  21  17:01:38  -3.13  -2.47  -637.434137    3      1      
iter:  22  17:03:54  -3.32  -2.71  -637.429841    2      1      
iter:  23  17:06:11  -3.77  -3.07  -637.427004    3      1      
iter:  24  17:08:26  -4.16  -3.11  -637.427243    3      1      
iter:  25  17:10:43  -4.27  -3.26  -637.425752    3      1      
iter:  26  17:12:58  -4.51  -3.33  -637.424720    2      1      
iter:  27  17:15:14  -4.80  -3.37  -637.432547    3      1      
iter:  28  17:17:28  -4.92  -3.23  -637.424727    3      1      
iter:  29  17:19:41  -5.02  -3.54  -637.424686    2      1      
iter:  30  17:21:55  -5.30  -3.61  -637.424253    2      1      
iter:  31  17:24:09  -5.62  -3.63  -637.424896    3      1      
iter:  32  17:26:23  -5.78  -3.82  -637.424858    2      1      
iter:  33  17:28:37  -5.61  -3.92  -637.427369    2      1      
iter:  34  17:30:52  -6.01  -3.75  -637.425175    2      1      
iter:  35  17:33:07  -6.52  -4.06  -637.425603    2      1      
iter:  36  17:35:22  -6.44  -4.20  -637.425709    2      1      
iter:  37  17:37:35  -6.54  -4.22  -637.425396    2      1      
iter:  38  17:39:49  -6.90  -4.31  -637.425285    2      1      
iter:  39  17:42:03  -6.98  -4.32  -637.425314    2      1      
iter:  40  17:44:19  -6.99  -4.53  -637.425325    2      1      
iter:  41  17:46:33  -7.15  -4.71  -637.425564    2      1      
iter:  42  17:48:46  -7.91  -4.85  -637.425472    2      1      

Converged after 42 iterations.

Dipole moment: (-56.265212, -47.623274, -0.494224) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.272756
Potential:     -422.129631
External:        +0.000000
XC:            -441.881670
Entropy (-ST):   -1.306250
Local:          +12.966198
--------------------------
Free energy:   -638.078597
Extrapolated:  -637.425472

Fermi level: -5.33468

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.24804    0.06578
  0   319     -5.24605    0.06486
  0   320     -5.20545    0.04788
  0   321     -5.11537    0.02231

  1   318     -5.47660    0.35788
  1   319     -5.43545    0.32559
  1   320     -5.41452    0.30651
  1   321     -5.36849    0.25944



Forces in eV/Ang:
  0 O    -0.00058    0.00524    0.78361
  1 Mo    0.00065    0.00178   -3.09324
  2 Mo   -0.00017    0.00210    2.36502
  3 O     2.46874    0.00163   -0.42372
  4 O    -2.46825    0.00115   -0.42391
  5 O     0.00086    0.01156    2.39120
  6 O    -0.00037    0.00335   -3.05078
  7 Mo    0.00123   -0.17839    0.01268
  8 Mo   -0.00544    0.04879   -0.48422
  9 O     2.59259    0.02751   -0.18788
 10 O    -2.59392    0.02943   -0.19269
 11 O     0.00046   -0.00098    2.28853
 12 O     0.00116    0.03433    0.02185
 13 Mo    0.01476   -0.10828   -0.03507
 14 Mo   -0.01141    0.03646    0.02533
 15 O     0.02717    0.00543   -0.02366
 16 O    -0.01871    0.00971   -0.01573
 17 O     0.00045   -0.33408   -0.40779
 18 O     0.00720   -0.01835   -0.02960
 19 Mo   -0.01124    0.05411    0.13009
 20 Mo   -0.01097    0.22058    1.54590
 21 O    -0.10355   -0.14065   -0.29884
 22 O     0.10197   -0.11139   -0.25171
 23 O     0.00919    0.02573   -0.14200
 24 O     0.00127    0.00371    0.79170
 25 Mo   -0.00074   -0.04049   -3.10977
 26 Mo    0.00001   -0.00275    2.36136
 27 O     2.47075   -0.00042   -0.42730
 28 O    -2.47075   -0.00109   -0.42728
 29 O     0.00026    0.03084    2.36899
 30 O    -0.00012   -0.01544   -3.01694
 31 Mo    0.00173    0.23400    0.09444
 32 Mo    0.00123   -0.02407   -0.41668
 33 O     2.62732   -0.01513   -0.23984
 34 O    -2.62970   -0.01409   -0.24333
 35 O    -0.00192    0.07242    2.22077
 36 O    -0.00059   -0.04226    0.12848
 37 Mo    0.02191    0.14043    0.18725
 38 Mo   -0.01026    0.00852   -0.04754
 39 O    -0.00859   -0.02770   -0.01597
 40 O     0.00192   -0.03671   -0.01529
 41 O    -0.02139   -0.22784    0.68738
 42 O     0.00076   -0.03084    0.05178
 43 Mo    0.05797   -0.15753    0.04352
 44 Mo    0.04349    0.04962   -3.05677
 45 O    -0.22198    0.38294    0.08865
 46 O     0.12962    0.38835    0.09499
 47 O    -0.00200   -0.13923    0.12526
 48 O    -0.00069    0.00049    0.78973
 49 Mo   -0.00101    0.00068   -3.10743
 50 Mo   -0.00035    0.00024    2.35084
 51 O     2.46110    0.00021   -0.42728
 52 O    -2.46077   -0.00007   -0.42692
 53 O     0.00009    0.01697    2.37312
 54 O    -0.00021    0.01186   -3.01562
 55 Mo    0.00334   -0.02593    0.29037
 56 Mo   -0.00217   -0.07065   -0.24557
 57 O     2.61036    0.02283   -0.25191
 58 O    -2.61396    0.02376   -0.25693
 59 O    -0.00334   -0.03217    2.41277
 60 O    -0.00033   -0.03281    0.08804
 61 Mo    0.01155    0.22404   -0.02681
 62 Mo   -0.00886   -0.06431   -0.01166
 63 O    -0.02278    0.01433    0.01297
 64 O     0.02894    0.02579    0.00360
 65 O    -0.00237   -0.00565    0.00255
 66 O     0.00082    0.00412    0.01390
 67 Mo    0.03006    0.40024   -0.05406
 68 Mo    0.00745    0.18174    0.19299
 69 O    -0.02218   -0.36318    0.63849
 70 O     0.00175   -0.34852    0.55536
 71 O    -0.00604   -0.06169   -0.14637
 72 N     0.01708   -0.03037    0.00193
 73 N    -0.02441   -0.04422   -0.14592
 74 O    -0.03776    0.02059    0.08280
 75 H     0.01678   -0.04360    0.06147

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.477639    1.494979   24.529746    ( 0.0000,  0.0000,  0.0000)
  73 N      3.504535    1.045293   25.640561    ( 0.0000,  0.0000,  0.0000)
  74 O      3.413790    2.014725   26.729923    ( 0.0000,  0.0000,  0.0000)
  75 H      3.309058    2.888049   26.281788    ( 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  17:59:28  -4.21   +inf  -637.426183    3      1      
iter:   2  18:01:43  -3.86  -3.22  -637.598834    3      1      
iter:   3  18:03:57  -4.11  -2.52  -637.425179    3      1      
iter:   4  18:06:12  -4.66  -3.62  -637.425603    3      1      
iter:   5  18:08:27  -5.21  -4.01  -637.426007    3      1      
iter:   6  18:10:42  -5.27  -4.32  -637.425717    2      1      
iter:   7  18:12:56  -5.55  -4.51  -637.426248    2      1      
iter:   8  18:15:09  -5.74  -4.23  -637.425533    2      1      
iter:   9  18:17:23  -5.91  -4.54  -637.425698    2      1      
iter:  10  18:19:37  -6.20  -4.82  -637.425657    1      1      
iter:  11  18:21:50  -6.36  -4.83  -637.425725    2      1      
iter:  12  18:24:04  -6.76  -4.89  -637.425676    2      1      
iter:  13  18:26:18  -7.05  -4.99  -637.425854    2      1      
iter:  14  18:28:32  -7.36  -4.84  -637.425721    2      1      
iter:  15  18:30:41  -7.62  -5.22  -637.425737    2      1      

Converged after 15 iterations.

Dipole moment: (-56.264950, -47.622868, -0.500013) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.593322
Potential:     -422.410095
External:        +0.000000
XC:            -441.927662
Entropy (-ST):   -1.306337
Local:          +12.971867
--------------------------
Free energy:   -638.078906
Extrapolated:  -637.425737

Fermi level: -5.34031

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.25366    0.06577
  0   319     -5.25168    0.06486
  0   320     -5.21110    0.04789
  0   321     -5.12101    0.02231

  1   318     -5.48224    0.35788
  1   319     -5.44110    0.32560
  1   320     -5.42015    0.30650
  1   321     -5.37414    0.25945



Forces in eV/Ang:
  0 O    -0.00058    0.00524    0.78086
  1 Mo    0.00065    0.00177   -3.09291
  2 Mo   -0.00017    0.00209    2.36477
  3 O     2.47020    0.00164   -0.42331
  4 O    -2.46971    0.00116   -0.42351
  5 O     0.00086    0.01156    2.39256
  6 O    -0.00037    0.00334   -3.05315
  7 Mo    0.00123   -0.17841    0.01269
  8 Mo   -0.00546    0.04875   -0.48438
  9 O     2.59410    0.02750   -0.18756
 10 O    -2.59542    0.02943   -0.19237
 11 O     0.00046   -0.00098    2.28978
 12 O     0.00117    0.03442    0.02067
 13 Mo    0.01484   -0.10830   -0.03406
 14 Mo   -0.01141    0.03647    0.02528
 15 O     0.02760    0.00529   -0.02362
 16 O    -0.01914    0.00953   -0.01572
 17 O     0.00026   -0.33355   -0.40716
 18 O     0.00723   -0.01824   -0.03003
 19 Mo   -0.01138    0.05428    0.12923
 20 Mo   -0.01037    0.22339    1.53155
 21 O    -0.10335   -0.13958   -0.29858
 22 O     0.10208   -0.10996   -0.25104
 23 O     0.00923    0.02567   -0.14072
 24 O     0.00128    0.00369    0.78895
 25 Mo   -0.00074   -0.04049   -3.10943
 26 Mo    0.00001   -0.00276    2.36111
 27 O     2.47221   -0.00043   -0.42689
 28 O    -2.47221   -0.00110   -0.42688
 29 O     0.00026    0.03082    2.37035
 30 O    -0.00012   -0.01550   -3.01923
 31 Mo    0.00173    0.23400    0.09444
 32 Mo    0.00124   -0.02408   -0.41692
 33 O     2.62882   -0.01511   -0.23952
 34 O    -2.63120   -0.01408   -0.24303
 35 O    -0.00193    0.07243    2.22256
 36 O    -0.00060   -0.04223    0.12734
 37 Mo    0.02194    0.13971    0.18841
 38 Mo   -0.01026    0.00822   -0.04743
 39 O    -0.00816   -0.02758   -0.01595
 40 O     0.00147   -0.03661   -0.01526
 41 O    -0.02137   -0.22852    0.68945
 42 O     0.00076   -0.03062    0.05173
 43 Mo    0.05785   -0.15759    0.04268
 44 Mo    0.04367    0.05272   -3.06107
 45 O    -0.22164    0.38166    0.08830
 46 O     0.12934    0.38682    0.09514
 47 O    -0.00201   -0.13997    0.12665
 48 O    -0.00069    0.00050    0.78698
 49 Mo   -0.00101    0.00068   -3.10708
 50 Mo   -0.00035    0.00025    2.35058
 51 O     2.46257    0.00021   -0.42686
 52 O    -2.46224   -0.00007   -0.42650
 53 O     0.00009    0.01698    2.37445
 54 O    -0.00021    0.01194   -3.01791
 55 Mo    0.00334   -0.02591    0.29032
 56 Mo   -0.00217   -0.07060   -0.24579
 57 O     2.61181    0.02282   -0.25164
 58 O    -2.61542    0.02375   -0.25667
 59 O    -0.00334   -0.03217    2.41452
 60 O    -0.00033   -0.03293    0.08699
 61 Mo    0.01153    0.22446   -0.02602
 62 Mo   -0.00886   -0.06395   -0.01156
 63 O    -0.02224    0.01431    0.01289
 64 O     0.02838    0.02576    0.00354
 65 O    -0.00238   -0.00550    0.00281
 66 O     0.00084    0.00398    0.01353
 67 Mo    0.03002    0.39977   -0.05362
 68 Mo    0.00755    0.18020    0.19039
 69 O    -0.02229   -0.36321    0.63715
 70 O     0.00183   -0.34856    0.55414
 71 O    -0.00603   -0.06100   -0.14461
 72 N     0.01241    0.01477   -0.08842
 73 N    -0.01736   -0.07543   -0.01921
 74 O    -0.03501   -0.02051    0.08140
 75 H     0.01211   -0.01167    0.04995

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.478005    1.494884   24.528953    ( 0.0000,  0.0000,  0.0000)
  73 N      3.504518    1.044819   25.638738    ( 0.0000,  0.0000,  0.0000)
  74 O      3.413121    2.015938   26.731308    ( 0.0000,  0.0000,  0.0000)
  75 H      3.308755    2.888104   26.282399    ( 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  18:58:17  -4.28   +inf  -637.425298    2      1      
iter:   2  19:00:31  -4.73  -3.84  -637.438993    3      1      
iter:   3  19:02:46  -4.96  -3.19  -637.426018    3      1      
iter:   4  19:05:01  -5.29  -4.24  -637.426073    3      1      
iter:   5  19:07:17  -5.49  -4.15  -637.426006    2      1      
iter:   6  19:09:32  -6.12  -4.47  -637.425775    2      1      
iter:   7  19:11:48  -5.76  -4.45  -637.426263    2      1      
iter:   8  19:14:03  -5.95  -4.39  -637.425773    2      1      
iter:   9  19:16:19  -6.17  -4.59  -637.425920    2      1      
iter:  10  19:18:34  -6.47  -5.00  -637.425964    2      1      
iter:  11  19:20:49  -6.89  -5.01  -637.425959    2      1      
iter:  12  19:23:04  -7.18  -5.01  -637.425881    2      1      
iter:  13  19:25:18  -7.50  -5.13  -637.425963    2      1      

Converged after 13 iterations.

Dipole moment: (-56.264751, -47.622827, -0.506044) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.665928
Potential:     -422.480252
External:        +0.000000
XC:            -441.928961
Entropy (-ST):   -1.306293
Local:          +12.970468
--------------------------
Free energy:   -638.079109
Extrapolated:  -637.425963

Fermi level: -5.34620

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.25962    0.06581
  0   319     -5.25754    0.06484
  0   320     -5.21685    0.04783
  0   321     -5.12688    0.02230

  1   318     -5.48820    0.35792
  1   319     -5.44695    0.32556
  1   320     -5.42609    0.30655
  1   321     -5.37994    0.25936



Forces in eV/Ang:
  0 O    -0.00058    0.00525    0.78135
  1 Mo    0.00065    0.00175   -3.09322
  2 Mo   -0.00017    0.00209    2.36467
  3 O     2.46983    0.00164   -0.42333
  4 O    -2.46934    0.00116   -0.42353
  5 O     0.00086    0.01157    2.39223
  6 O    -0.00037    0.00335   -3.05368
  7 Mo    0.00123   -0.17841    0.01243
  8 Mo   -0.00548    0.04877   -0.48453
  9 O     2.59407    0.02748   -0.18773
 10 O    -2.59539    0.02942   -0.19255
 11 O     0.00046   -0.00098    2.28970
 12 O     0.00117    0.03439    0.02053
 13 Mo    0.01494   -0.10819   -0.03427
 14 Mo   -0.01141    0.03647    0.02501
 15 O     0.02766    0.00522   -0.02381
 16 O    -0.01921    0.00945   -0.01592
 17 O     0.00000   -0.33333   -0.41039
 18 O     0.00723   -0.01822   -0.02998
 19 Mo   -0.01145    0.05429    0.12985
 20 Mo   -0.00962    0.22578    1.51584
 21 O    -0.10306   -0.13986   -0.29890
 22 O     0.10203   -0.10984   -0.25065
 23 O     0.00934    0.02556   -0.14112
 24 O     0.00128    0.00369    0.78945
 25 Mo   -0.00075   -0.04049   -3.10976
 26 Mo    0.00001   -0.00276    2.36099
 27 O     2.47184   -0.00043   -0.42691
 28 O    -2.47184   -0.00110   -0.42690
 29 O     0.00026    0.03082    2.37005
 30 O    -0.00012   -0.01546   -3.01977
 31 Mo    0.00172    0.23400    0.09418
 32 Mo    0.00125   -0.02409   -0.41707
 33 O     2.62879   -0.01510   -0.23970
 34 O    -2.63117   -0.01406   -0.24321
 35 O    -0.00193    0.07244    2.22251
 36 O    -0.00059   -0.04222    0.12720
 37 Mo    0.02199    0.13907    0.18854
 38 Mo   -0.01025    0.00818   -0.04776
 39 O    -0.00808   -0.02750   -0.01613
 40 O     0.00138   -0.03650   -0.01546
 41 O    -0.02136   -0.22880    0.68983
 42 O     0.00078   -0.03052    0.05154
 43 Mo    0.05757   -0.15733    0.04330
 44 Mo    0.04389    0.05476   -3.06321
 45 O    -0.22099    0.38221    0.08817
 46 O     0.12916    0.38702    0.09568
 47 O    -0.00203   -0.13979    0.12580
 48 O    -0.00069    0.00050    0.78746
 49 Mo   -0.00102    0.00070   -3.10739
 50 Mo   -0.00035    0.00025    2.35046
 51 O     2.46220    0.00021   -0.42688
 52 O    -2.46187   -0.00007   -0.42652
 53 O     0.00009    0.01696    2.37417
 54 O    -0.00021    0.01190   -3.01844
 55 Mo    0.00334   -0.02591    0.29006
 56 Mo   -0.00217   -0.07058   -0.24600
 57 O     2.61176    0.02282   -0.25180
 58 O    -2.61538    0.02376   -0.25683
 59 O    -0.00335   -0.03218    2.41443
 60 O    -0.00034   -0.03302    0.08690
 61 Mo    0.01153    0.22449   -0.02621
 62 Mo   -0.00885   -0.06393   -0.01204
 63 O    -0.02216    0.01429    0.01279
 64 O     0.02828    0.02575    0.00343
 65 O    -0.00238   -0.00532    0.00267
 66 O     0.00086    0.00394    0.01347
 67 Mo    0.02999    0.39962   -0.05210
 68 Mo    0.00766    0.17918    0.19023
 69 O    -0.02233   -0.36326    0.63659
 70 O     0.00187   -0.34863    0.55358
 71 O    -0.00601   -0.06124   -0.14538
 72 N     0.00706    0.02613   -0.09647
 73 N    -0.01202   -0.07102    0.03701
 74 O    -0.03231   -0.06021    0.06171
 75 H     0.00830    0.01143    0.04201

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.478584    1.495279   24.526537    ( 0.0000,  0.0000,  0.0000)
  73 N      3.504669    1.043779   25.637244    ( 0.0000,  0.0000,  0.0000)
  74 O      3.411909    2.017349   26.733600    ( 0.0000,  0.0000,  0.0000)
  75 H      3.308019    2.888918   26.283299    ( 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  19:48:25  -4.01   +inf  -637.429376    3      1      
iter:   2  19:50:39  -4.39  -3.35  -637.439739    3      1      
iter:   3  19:52:53  -4.65  -3.11  -637.426259    3      1      
iter:   4  19:55:09  -4.84  -3.24  -637.432668    3      1      
iter:   5  19:57:25  -5.05  -3.39  -637.425605    3      1      
iter:   6  19:59:38  -5.34  -3.99  -637.426241    2      1      
iter:   7  20:01:52  -5.51  -4.33  -637.425587    2      1      
iter:   8  20:04:06  -5.53  -4.11  -637.426132    2      1      
iter:   9  20:06:22  -5.89  -4.42  -637.426317    2      1      
iter:  10  20:08:37  -6.27  -4.44  -637.426080    2      1      
iter:  11  20:10:50  -6.37  -4.66  -637.426222    2      1      
iter:  12  20:13:04  -6.38  -4.75  -637.426075    2      1      
iter:  13  20:15:17  -6.71  -5.05  -637.426177    2      1      
iter:  14  20:17:31  -6.91  -4.84  -637.425984    2      1      
iter:  15  20:19:40  -7.30  -4.93  -637.426109    2      1      
iter:  16  20:21:47  -7.49  -5.15  -637.426025    2      1      

Converged after 16 iterations.

Dipole moment: (-56.264560, -47.622858, -0.513004) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.447623
Potential:     -422.324083
External:        +0.000000
XC:            -441.864550
Entropy (-ST):   -1.306442
Local:          +12.968206
--------------------------
Free energy:   -638.079246
Extrapolated:  -637.426025

Fermi level: -5.35262

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.26593    0.06576
  0   319     -5.26398    0.06486
  0   320     -5.22353    0.04793
  0   321     -5.13328    0.02230

  1   318     -5.49455    0.35788
  1   319     -5.45351    0.32569
  1   320     -5.43241    0.30646
  1   321     -5.38650    0.25951



Forces in eV/Ang:
  0 O    -0.00059    0.00525    0.78142
  1 Mo    0.00067    0.00175   -3.09301
  2 Mo   -0.00017    0.00209    2.36508
  3 O     2.47035    0.00164   -0.42317
  4 O    -2.46986    0.00116   -0.42337
  5 O     0.00087    0.01157    2.39259
  6 O    -0.00037    0.00335   -3.05337
  7 Mo    0.00122   -0.17839    0.01289
  8 Mo   -0.00551    0.04878   -0.48400
  9 O     2.59421    0.02743   -0.18748
 10 O    -2.59550    0.02940   -0.19229
 11 O     0.00046   -0.00099    2.28976
 12 O     0.00117    0.03420    0.02070
 13 Mo    0.01512   -0.10798   -0.03310
 14 Mo   -0.01141    0.03641    0.02593
 15 O     0.02758    0.00508   -0.02355
 16 O    -0.01915    0.00928   -0.01568
 17 O    -0.00038   -0.33335   -0.41912
 18 O     0.00724   -0.01813   -0.02971
 19 Mo   -0.01163    0.05438    0.13125
 20 Mo   -0.00829    0.22590    1.49833
 21 O    -0.10331   -0.14150   -0.29968
 22 O     0.10256   -0.11098   -0.25035
 23 O     0.00935    0.02509   -0.14297
 24 O     0.00130    0.00368    0.78956
 25 Mo   -0.00076   -0.04054   -3.10956
 26 Mo    0.00001   -0.00275    2.36139
 27 O     2.47236   -0.00043   -0.42675
 28 O    -2.47236   -0.00110   -0.42673
 29 O     0.00027    0.03084    2.37045
 30 O    -0.00012   -0.01548   -3.01943
 31 Mo    0.00172    0.23397    0.09465
 32 Mo    0.00128   -0.02413   -0.41667
 33 O     2.62889   -0.01506   -0.23946
 34 O    -2.63127   -0.01403   -0.24296
 35 O    -0.00193    0.07242    2.22266
 36 O    -0.00060   -0.04206    0.12732
 37 Mo    0.02207    0.13819    0.19043
 38 Mo   -0.01024    0.00815   -0.04679
 39 O    -0.00818   -0.02733   -0.01587
 40 O     0.00146   -0.03630   -0.01522
 41 O    -0.02139   -0.22919    0.69125
 42 O     0.00083   -0.03041    0.05119
 43 Mo    0.05687   -0.15722    0.04395
 44 Mo    0.04417    0.05727   -3.06555
 45 O    -0.21965    0.38486    0.08630
 46 O     0.12890    0.38929    0.09434
 47 O    -0.00202   -0.13913    0.12441
 48 O    -0.00070    0.00051    0.78755
 49 Mo   -0.00103    0.00074   -3.10718
 50 Mo   -0.00035    0.00024    2.35084
 51 O     2.46272    0.00021   -0.42672
 52 O    -2.46239   -0.00007   -0.42635
 53 O     0.00009    0.01694    2.37459
 54 O    -0.00021    0.01193   -3.01810
 55 Mo    0.00334   -0.02590    0.29048
 56 Mo   -0.00219   -0.07054   -0.24567
 57 O     2.61184    0.02282   -0.25153
 58 O    -2.61547    0.02377   -0.25658
 59 O    -0.00335   -0.03217    2.41457
 60 O    -0.00036   -0.03311    0.08710
 61 Mo    0.01155    0.22437   -0.02525
 62 Mo   -0.00884   -0.06388   -0.01112
 63 O    -0.02234    0.01432    0.01301
 64 O     0.02841    0.02581    0.00366
 65 O    -0.00240   -0.00512    0.00313
 66 O     0.00090    0.00389    0.01318
 67 Mo    0.02999    0.39960   -0.04978
 68 Mo    0.00784    0.17974    0.19111
 69 O    -0.02314   -0.36335    0.63670
 70 O     0.00260   -0.34875    0.55377
 71 O    -0.00602   -0.06204   -0.14683
 72 N    -0.00085   -0.02809    0.06651
 73 N    -0.01353    0.00876   -0.03771
 74 O    -0.03289   -0.07988   -0.00169
 75 H     0.00738    0.00428    0.04952

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.479583    1.495460   24.523781    ( 0.0000,  0.0000,  0.0000)
  73 N      3.504959    1.042728   25.633856    ( 0.0000,  0.0000,  0.0000)
  74 O      3.409429    2.019358   26.737190    ( 0.0000,  0.0000,  0.0000)
  75 H      3.306537    2.890647   26.285249    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:47:17  -3.62   +inf  -637.451926    3      1      
iter:   2  20:49:31  -3.43  -3.01  -637.786537    3      1      
iter:   3  20:51:44  -3.80  -2.29  -637.432993    3      1      
iter:   4  20:53:58  -4.26  -3.27  -637.429226    3      1      
iter:   5  20:56:11  -4.76  -3.64  -637.425648    3      1      
iter:   6  20:58:25  -4.87  -4.03  -637.425919    3      1      
iter:   7  21:00:38  -4.91  -4.14  -637.425231    2      1      
iter:   8  21:02:51  -5.07  -4.08  -637.426231    2      1      
iter:   9  21:05:05  -5.52  -4.18  -637.425300    3      1      
iter:  10  21:07:18  -5.71  -4.14  -637.426166    3      1      
iter:  11  21:09:32  -5.79  -4.25  -637.425706    2      1      
iter:  12  21:11:46  -6.18  -4.84  -637.425536    2      1      
iter:  13  21:13:59  -6.40  -4.68  -637.425649    2      1      
iter:  14  21:16:13  -6.66  -5.08  -637.425669    2      1      
iter:  15  21:18:29  -6.98  -5.17  -637.425657    2      1      
iter:  16  21:20:45  -7.20  -5.24  -637.425753    2      1      
iter:  17  21:22:57  -7.45  -4.96  -637.425594    2      1      

Converged after 17 iterations.

Dipole moment: (-56.264124, -47.621853, -0.524559) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.348458
Potential:     -422.278483
External:        +0.000000
XC:            -441.811376
Entropy (-ST):   -1.306533
Local:          +12.969073
--------------------------
Free energy:   -638.078860
Extrapolated:  -637.425594

Fermi level: -5.36363

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.27683    0.06570
  0   319     -5.27498    0.06485
  0   320     -5.23469    0.04799
  0   321     -5.14424    0.02229

  1   318     -5.50552    0.35786
  1   319     -5.46454    0.32571
  1   320     -5.44340    0.30644
  1   321     -5.39758    0.25958



Forces in eV/Ang:
  0 O    -0.00060    0.00526    0.78157
  1 Mo    0.00069    0.00173   -3.09339
  2 Mo   -0.00016    0.00209    2.36509
  3 O     2.47063    0.00165   -0.42316
  4 O    -2.47013    0.00116   -0.42336
  5 O     0.00087    0.01158    2.39267
  6 O    -0.00036    0.00335   -3.05304
  7 Mo    0.00120   -0.17837    0.01342
  8 Mo   -0.00557    0.04877   -0.48331
  9 O     2.59420    0.02740   -0.18733
 10 O    -2.59544    0.02941   -0.19214
 11 O     0.00045   -0.00100    2.28969
 12 O     0.00116    0.03408    0.02062
 13 Mo    0.01546   -0.10771   -0.03262
 14 Mo   -0.01141    0.03634    0.02620
 15 O     0.02750    0.00495   -0.02360
 16 O    -0.01911    0.00910   -0.01575
 17 O    -0.00111   -0.33279   -0.42881
 18 O     0.00726   -0.01807   -0.02952
 19 Mo   -0.01212    0.05466    0.13363
 20 Mo   -0.00582    0.22820    1.47445
 21 O    -0.10329   -0.14302   -0.29933
 22 O     0.10320   -0.11143   -0.24824
 23 O     0.00926    0.02408   -0.14546
 24 O     0.00132    0.00368    0.78976
 25 Mo   -0.00077   -0.04058   -3.10997
 26 Mo    0.00000   -0.00273    2.36139
 27 O     2.47263   -0.00043   -0.42675
 28 O    -2.47264   -0.00110   -0.42673
 29 O     0.00027    0.03085    2.37053
 30 O    -0.00011   -0.01547   -3.01906
 31 Mo    0.00173    0.23396    0.09518
 32 Mo    0.00135   -0.02418   -0.41603
 33 O     2.62882   -0.01506   -0.23931
 34 O    -2.63121   -0.01402   -0.24281
 35 O    -0.00192    0.07239    2.22271
 36 O    -0.00061   -0.04190    0.12726
 37 Mo    0.02219    0.13673    0.19169
 38 Mo   -0.01021    0.00790   -0.04667
 39 O    -0.00827   -0.02716   -0.01595
 40 O     0.00153   -0.03606   -0.01533
 41 O    -0.02146   -0.22985    0.69218
 42 O     0.00089   -0.03044    0.05074
 43 Mo    0.05591   -0.15736    0.04503
 44 Mo    0.04450    0.06183   -3.06948
 45 O    -0.21799    0.38710    0.08602
 46 O     0.12866    0.39112    0.09496
 47 O    -0.00197   -0.13825    0.12282
 48 O    -0.00072    0.00051    0.78772
 49 Mo   -0.00104    0.00079   -3.10759
 50 Mo   -0.00035    0.00021    2.35082
 51 O     2.46300    0.00022   -0.42670
 52 O    -2.46267   -0.00007   -0.42634
 53 O     0.00009    0.01692    2.37470
 54 O    -0.00021    0.01193   -3.01772
 55 Mo    0.00334   -0.02591    0.29093
 56 Mo   -0.00222   -0.07048   -0.24513
 57 O     2.61178    0.02281   -0.25133
 58 O    -2.61544    0.02379   -0.25640
 59 O    -0.00336   -0.03216    2.41458
 60 O    -0.00041   -0.03322    0.08721
 61 Mo    0.01160    0.22433   -0.02526
 62 Mo   -0.00880   -0.06358   -0.01113
 63 O    -0.02226    0.01433    0.01296
 64 O     0.02823    0.02589    0.00361
 65 O    -0.00242   -0.00459    0.00246
 66 O     0.00098    0.00401    0.01309
 67 Mo    0.02995    0.39977   -0.04592
 68 Mo    0.00835    0.17929    0.19280
 69 O    -0.02364   -0.36322    0.63727
 70 O     0.00301   -0.34871    0.55446
 71 O    -0.00606   -0.06281   -0.14815
 72 N    -0.01621   -0.05127    0.17169
 73 N    -0.00590    0.05346   -0.01728
 74 O    -0.03342   -0.08319   -0.08313
 75 H     0.00652   -0.01813    0.06907

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.479887    1.494909   24.524686    ( 0.0000,  0.0000,  0.0000)
  73 N      3.505173    1.043203   25.631885    ( 0.0000,  0.0000,  0.0000)
  74 O      3.407891    2.019831   26.737752    ( 0.0000,  0.0000,  0.0000)
  75 H      3.305697    2.891423   26.286802    ( 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  21:35:21  -4.13   +inf  -637.437176    3      1      
iter:   2  21:37:36  -3.87  -3.18  -637.527790    3      1      
iter:   3  21:39:49  -4.13  -2.53  -637.428965    3      1      
iter:   4  21:42:03  -4.66  -3.51  -637.425132    3      1      
iter:   5  21:44:16  -5.01  -3.71  -637.426274    3      1      
iter:   6  21:46:30  -5.17  -4.07  -637.425681    2      1      
iter:   7  21:48:44  -5.34  -4.39  -637.426370    2      1      
iter:   8  21:50:57  -5.57  -4.10  -637.425469    2      1      
iter:   9  21:53:11  -5.69  -4.40  -637.425652    2      1      
iter:  10  21:55:24  -5.94  -4.70  -637.425679    2      1      
iter:  11  21:57:39  -6.21  -4.62  -637.425523    2      1      
iter:  12  21:59:51  -6.39  -4.66  -637.425510    2      1      
iter:  13  22:02:05  -6.53  -4.75  -637.425902    1      1      
iter:  14  22:04:18  -7.00  -4.54  -637.425613    2      1      
iter:  15  22:06:32  -7.28  -5.14  -637.425627    2      1      
iter:  16  22:08:42  -7.52  -5.31  -637.425656    1      1      

Converged after 16 iterations.

Dipole moment: (-56.263784, -47.620539, -0.528178) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.661374
Potential:     -422.537175
External:        +0.000000
XC:            -441.867765
Entropy (-ST):   -1.306428
Local:          +12.971124
--------------------------
Free energy:   -638.078870
Extrapolated:  -637.425656

Fermi level: -5.36737

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.28068    0.06576
  0   319     -5.27866    0.06483
  0   320     -5.23812    0.04787
  0   321     -5.14797    0.02229

  1   318     -5.50934    0.35791
  1   319     -5.46811    0.32556
  1   320     -5.44726    0.30655
  1   321     -5.40112    0.25938



Forces in eV/Ang:
  0 O    -0.00060    0.00527    0.78194
  1 Mo    0.00070    0.00171   -3.09378
  2 Mo   -0.00016    0.00209    2.36462
  3 O     2.46993    0.00165   -0.42318
  4 O    -2.46943    0.00115   -0.42338
  5 O     0.00088    0.01160    2.39237
  6 O    -0.00036    0.00336   -3.05370
  7 Mo    0.00119   -0.17839    0.01278
  8 Mo   -0.00560    0.04876   -0.48397
  9 O     2.59406    0.02737   -0.18753
 10 O    -2.59529    0.02942   -0.19234
 11 O     0.00045   -0.00100    2.28965
 12 O     0.00116    0.03415    0.02044
 13 Mo    0.01565   -0.10749   -0.03254
 14 Mo   -0.01141    0.03639    0.02573
 15 O     0.02747    0.00505   -0.02369
 16 O    -0.01910    0.00918   -0.01587
 17 O    -0.00132   -0.33202   -0.42456
 18 O     0.00727   -0.01804   -0.02978
 19 Mo   -0.01237    0.05478    0.13206
 20 Mo   -0.00534    0.23193    1.46491
 21 O    -0.10325   -0.14191   -0.29936
 22 O     0.10365   -0.10946   -0.24715
 23 O     0.00943    0.02439   -0.14503
 24 O     0.00134    0.00367    0.79010
 25 Mo   -0.00079   -0.04055   -3.11038
 26 Mo    0.00000   -0.00275    2.36092
 27 O     2.47193   -0.00042   -0.42677
 28 O    -2.47194   -0.00110   -0.42675
 29 O     0.00027    0.03082    2.37025
 30 O    -0.00011   -0.01544   -3.01978
 31 Mo    0.00173    0.23399    0.09454
 32 Mo    0.00137   -0.02417   -0.41657
 33 O     2.62869   -0.01507   -0.23951
 34 O    -2.63109   -0.01401   -0.24300
 35 O    -0.00191    0.07240    2.22260
 36 O    -0.00061   -0.04189    0.12693
 37 Mo    0.02216    0.13615    0.19175
 38 Mo   -0.01019    0.00796   -0.04705
 39 O    -0.00823   -0.02725   -0.01602
 40 O     0.00147   -0.03615   -0.01541
 41 O    -0.02151   -0.23028    0.69239
 42 O     0.00088   -0.03046    0.05081
 43 Mo    0.05598   -0.15714    0.04423
 44 Mo    0.04437    0.06286   -3.07084
 45 O    -0.21850    0.38501    0.08792
 46 O     0.12923    0.38907    0.09700
 47 O    -0.00196   -0.13852    0.12270
 48 O    -0.00073    0.00051    0.78807
 49 Mo   -0.00105    0.00079   -3.10795
 50 Mo   -0.00035    0.00024    2.35036
 51 O     2.46231    0.00022   -0.42673
 52 O    -2.46197   -0.00008   -0.42637
 53 O     0.00009    0.01694    2.37444
 54 O    -0.00020    0.01190   -3.01843
 55 Mo    0.00334   -0.02591    0.29035
 56 Mo   -0.00222   -0.07047   -0.24571
 57 O     2.61158    0.02281   -0.25153
 58 O    -2.61525    0.02379   -0.25661
 59 O    -0.00337   -0.03217    2.41452
 60 O    -0.00043   -0.03327    0.08694
 61 Mo    0.01164    0.22448   -0.02527
 62 Mo   -0.00879   -0.06367   -0.01172
 63 O    -0.02233    0.01426    0.01288
 64 O     0.02829    0.02587    0.00353
 65 O    -0.00244   -0.00432    0.00233
 66 O     0.00101    0.00403    0.01317
 67 Mo    0.02992    0.39930   -0.04652
 68 Mo    0.00872    0.17768    0.19094
 69 O    -0.02326   -0.36316    0.63646
 70 O     0.00260   -0.34872    0.55367
 71 O    -0.00601   -0.06255   -0.14825
 72 N    -0.01956    0.02229   -0.00280
 73 N     0.00760   -0.02857    0.15474
 74 O    -0.03109   -0.07356   -0.05684
 75 H     0.00210   -0.01063    0.06569

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.480621    1.494952   24.523771    ( 0.0000,  0.0000,  0.0000)
  73 N      3.506283    1.042986   25.630479    ( 0.0000,  0.0000,  0.0000)
  74 O      3.403242    2.021457   26.739491    ( 0.0000,  0.0000,  0.0000)
  75 H      3.302930    2.893983   26.291529    ( 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  22:21:00  -3.85   +inf  -637.424639    2      1      
iter:   2  22:23:15  -4.38  -3.63  -637.452910    2      1      
iter:   3  22:25:30  -4.64  -2.99  -637.425952    3      1      
iter:   4  22:27:46  -4.94  -4.15  -637.425809    2      1      
iter:   5  22:30:01  -5.18  -4.02  -637.425154    3      1      
iter:   6  22:32:16  -5.52  -4.06  -637.426101    2      1      
iter:   7  22:34:31  -5.50  -4.13  -637.425296    2      1      
iter:   8  22:36:46  -5.86  -4.41  -637.425832    2      1      
iter:   9  22:39:01  -6.04  -4.37  -637.425740    2      1      
iter:  10  22:41:18  -6.24  -4.48  -637.425588    2      1      
iter:  11  22:43:33  -6.62  -4.77  -637.425587    2      1      
iter:  12  22:45:49  -6.92  -4.79  -637.425409    2      1      
iter:  13  22:48:04  -7.35  -4.99  -637.425529    2      1      
iter:  14  22:50:19  -7.53  -4.99  -637.425420    2      1      

Converged after 14 iterations.

Dipole moment: (-56.263216, -47.618566, -0.534618) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.662243
Potential:     -422.550005
External:        +0.000000
XC:            -441.853525
Entropy (-ST):   -1.306579
Local:          +12.969156
--------------------------
Free energy:   -638.078710
Extrapolated:  -637.425420

Fermi level: -5.37333

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.28654    0.06571
  0   319     -5.28465    0.06484
  0   320     -5.24428    0.04795
  0   321     -5.15394    0.02229

  1   318     -5.51522    0.35785
  1   319     -5.47416    0.32564
  1   320     -5.45317    0.30650
  1   321     -5.40720    0.25950



Forces in eV/Ang:
  0 O    -0.00061    0.00526    0.78225
  1 Mo    0.00075    0.00168   -3.09352
  2 Mo   -0.00016    0.00209    2.36526
  3 O     2.47039    0.00166   -0.42302
  4 O    -2.46988    0.00115   -0.42323
  5 O     0.00089    0.01160    2.39241
  6 O    -0.00036    0.00336   -3.05329
  7 Mo    0.00115   -0.17839    0.01314
  8 Mo   -0.00567    0.04875   -0.48359
  9 O     2.59417    0.02729   -0.18747
 10 O    -2.59531    0.02945   -0.19229
 11 O     0.00045   -0.00101    2.28970
 12 O     0.00117    0.03406    0.02037
 13 Mo    0.01625   -0.10740   -0.03236
 14 Mo   -0.01142    0.03635    0.02573
 15 O     0.02736    0.00499   -0.02384
 16 O    -0.01906    0.00908   -0.01606
 17 O    -0.00166   -0.33183   -0.42864
 18 O     0.00729   -0.01802   -0.03002
 19 Mo   -0.01283    0.05474    0.13303
 20 Mo   -0.00453    0.23430    1.44973
 21 O    -0.10289   -0.14339   -0.30089
 22 O     0.10416   -0.10900   -0.24534
 23 O     0.00961    0.02409   -0.14601
 24 O     0.00140    0.00366    0.79042
 25 Mo   -0.00083   -0.04055   -3.11012
 26 Mo   -0.00000   -0.00276    2.36154
 27 O     2.47238   -0.00041   -0.42662
 28 O    -2.47240   -0.00112   -0.42659
 29 O     0.00027    0.03083    2.37029
 30 O    -0.00011   -0.01548   -3.01935
 31 Mo    0.00175    0.23398    0.09491
 32 Mo    0.00148   -0.02422   -0.41630
 33 O     2.62871   -0.01508   -0.23945
 34 O    -2.63115   -0.01396   -0.24293
 35 O    -0.00190    0.07239    2.22264
 36 O    -0.00062   -0.04182    0.12673
 37 Mo    0.02209    0.13551    0.19248
 38 Mo   -0.01012    0.00797   -0.04673
 39 O    -0.00830   -0.02718   -0.01622
 40 O     0.00152   -0.03603   -0.01560
 41 O    -0.02167   -0.23083    0.69351
 42 O     0.00084   -0.03025    0.05019
 43 Mo    0.05522   -0.15690    0.04501
 44 Mo    0.04410    0.06540   -3.07364
 45 O    -0.21701    0.38579    0.08800
 46 O     0.12931    0.39007    0.09595
 47 O    -0.00208   -0.13802    0.12169
 48 O    -0.00077    0.00052    0.78837
 49 Mo   -0.00106    0.00081   -3.10769
 50 Mo   -0.00036    0.00024    2.35098
 51 O     2.46277    0.00023   -0.42657
 52 O    -2.46243   -0.00008   -0.42621
 53 O     0.00008    0.01693    2.37447
 54 O    -0.00020    0.01195   -3.01800
 55 Mo    0.00335   -0.02589    0.29068
 56 Mo   -0.00226   -0.07039   -0.24553
 57 O     2.61158    0.02279   -0.25146
 58 O    -2.61530    0.02383   -0.25657
 59 O    -0.00337   -0.03217    2.41459
 60 O    -0.00051   -0.03333    0.08686
 61 Mo    0.01184    0.22439   -0.02496
 62 Mo   -0.00877   -0.06365   -0.01149
 63 O    -0.02256    0.01420    0.01267
 64 O     0.02838    0.02601    0.00330
 65 O    -0.00249   -0.00423    0.00259
 66 O     0.00113    0.00390    0.01277
 67 Mo    0.02986    0.39904   -0.04484
 68 Mo    0.00958    0.17720    0.19034
 69 O    -0.02391   -0.36316    0.63611
 70 O     0.00300   -0.34879    0.55351
 71 O    -0.00593   -0.06311   -0.14920
 72 N    -0.02713    0.02180    0.02150
 73 N     0.00678    0.02159    0.16577
 74 O    -0.00489   -0.12253   -0.06025
 75 H    -0.00839    0.00434    0.04052

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.480397    1.494975   24.524876    ( 0.0000,  0.0000,  0.0000)
  73 N      3.506821    1.044027   25.632021    ( 0.0000,  0.0000,  0.0000)
  74 O      3.402082    2.020433   26.738478    ( 0.0000,  0.0000,  0.0000)
  75 H      3.301894    2.894928   26.293022    ( 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  23:08:28  -4.33   +inf  -637.435779    2      1      
iter:   2  23:10:43  -3.96  -3.26  -637.530182    3      1      
iter:   3  23:12:58  -4.23  -2.53  -637.426053    3      1      
iter:   4  23:15:13  -4.92  -4.09  -637.425790    2      1      
iter:   5  23:17:29  -5.22  -4.17  -637.426184    3      1      
iter:   6  23:19:45  -5.58  -4.31  -637.425841    2      1      
iter:   7  23:22:00  -5.80  -4.53  -637.426195    2      1      
iter:   8  23:24:15  -6.15  -4.43  -637.425683    2      1      
iter:   9  23:26:30  -6.25  -4.49  -637.425856    1      1      
iter:  10  23:28:46  -6.60  -4.82  -637.425841    2      1      
iter:  11  23:31:01  -6.72  -4.88  -637.425790    2      1      
iter:  12  23:33:16  -6.95  -4.83  -637.425854    2      1      
iter:  13  23:35:32  -7.18  -4.99  -637.425947    2      1      
iter:  14  23:37:48  -7.65  -5.13  -637.425847    2      1      

Converged after 14 iterations.

Dipole moment: (-56.263327, -47.616829, -0.529071) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.631495
Potential:     -422.512417
External:        +0.000000
XC:            -441.863659
Entropy (-ST):   -1.306593
Local:          +12.972031
--------------------------
Free energy:   -638.079144
Extrapolated:  -637.425847

Fermi level: -5.36791

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.28112    0.06571
  0   319     -5.27926    0.06485
  0   320     -5.23890    0.04796
  0   321     -5.14854    0.02229

  1   318     -5.50977    0.35783
  1   319     -5.46876    0.32565
  1   320     -5.44773    0.30648
  1   321     -5.40181    0.25953



Forces in eV/Ang:
  0 O    -0.00061    0.00526    0.78173
  1 Mo    0.00076    0.00169   -3.09326
  2 Mo   -0.00017    0.00209    2.36491
  3 O     2.47047    0.00166   -0.42313
  4 O    -2.46995    0.00114   -0.42335
  5 O     0.00089    0.01158    2.39263
  6 O    -0.00036    0.00336   -3.05334
  7 Mo    0.00113   -0.17838    0.01337
  8 Mo   -0.00567    0.04877   -0.48353
  9 O     2.59414    0.02730   -0.18732
 10 O    -2.59527    0.02949   -0.19214
 11 O     0.00045   -0.00102    2.28944
 12 O     0.00117    0.03404    0.02030
 13 Mo    0.01632   -0.10780   -0.03236
 14 Mo   -0.01142    0.03636    0.02605
 15 O     0.02737    0.00510   -0.02348
 16 O    -0.01909    0.00921   -0.01571
 17 O    -0.00149   -0.33181   -0.42430
 18 O     0.00730   -0.01808   -0.02973
 19 Mo   -0.01304    0.05473    0.13250
 20 Mo   -0.00487    0.23192    1.46724
 21 O    -0.10295   -0.14297   -0.30051
 22 O     0.10418   -0.10837   -0.24462
 23 O     0.00948    0.02418   -0.14508
 24 O     0.00141    0.00367    0.78987
 25 Mo   -0.00084   -0.04053   -3.10986
 26 Mo   -0.00000   -0.00275    2.36119
 27 O     2.47246   -0.00041   -0.42673
 28 O    -2.47248   -0.00112   -0.42670
 29 O     0.00027    0.03083    2.37051
 30 O    -0.00011   -0.01547   -3.01939
 31 Mo    0.00176    0.23397    0.09513
 32 Mo    0.00151   -0.02420   -0.41619
 33 O     2.62869   -0.01511   -0.23931
 34 O    -2.63115   -0.01396   -0.24279
 35 O    -0.00189    0.07239    2.22240
 36 O    -0.00062   -0.04187    0.12669
 37 Mo    0.02197    0.13601    0.19225
 38 Mo   -0.01011    0.00802   -0.04647
 39 O    -0.00829   -0.02732   -0.01588
 40 O     0.00152   -0.03617   -0.01525
 41 O    -0.02176   -0.23077    0.69300
 42 O     0.00080   -0.03038    0.05058
 43 Mo    0.05536   -0.15704    0.04435
 44 Mo    0.04357    0.06331   -3.07057
 45 O    -0.21728    0.38474    0.08934
 46 O     0.12936    0.38983    0.09547
 47 O    -0.00194   -0.13837    0.12284
 48 O    -0.00079    0.00052    0.78784
 49 Mo   -0.00106    0.00079   -3.10743
 50 Mo   -0.00036    0.00023    2.35063
 51 O     2.46284    0.00023   -0.42669
 52 O    -2.46250   -0.00009   -0.42632
 53 O     0.00008    0.01693    2.37468
 54 O    -0.00020    0.01193   -3.01803
 55 Mo    0.00336   -0.02590    0.29095
 56 Mo   -0.00227   -0.07039   -0.24538
 57 O     2.61156    0.02278   -0.25132
 58 O    -2.61529    0.02383   -0.25643
 59 O    -0.00338   -0.03216    2.41431
 60 O    -0.00054   -0.03335    0.08676
 61 Mo    0.01195    0.22443   -0.02490
 62 Mo   -0.00876   -0.06368   -0.01124
 63 O    -0.02252    0.01415    0.01296
 64 O     0.02832    0.02605    0.00358
 65 O    -0.00253   -0.00438    0.00253
 66 O     0.00116    0.00405    0.01305
 67 Mo    0.02990    0.39905   -0.04639
 68 Mo    0.00993    0.17851    0.19209
 69 O    -0.02374   -0.36310    0.63672
 70 O     0.00277   -0.34879    0.55422
 71 O    -0.00595   -0.06275   -0.14799
 72 N    -0.01923    0.01611   -0.02046
 73 N     0.00459   -0.01330    0.15232
 74 O    -0.00295   -0.07858   -0.02251
 75 H    -0.00453   -0.02027    0.03515

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.479273    1.494967   24.529706    ( 0.0000,  0.0000,  0.0000)
  73 N      3.509393    1.048737   25.640139    ( 0.0000,  0.0000,  0.0000)
  74 O      3.397060    2.015840   26.733841    ( 0.0000,  0.0000,  0.0000)
  75 H      3.297043    2.898774   26.299669    ( 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  23:50:26  -3.00   +inf  -637.444044    3      1      
iter:   2  23:52:40  -3.45  -3.08  -637.619437    3      1      
iter:   3  23:54:54  -3.74  -2.41  -637.428608    3      1      
iter:   4  23:57:08  -4.07  -3.62  -637.427560    3      1      
iter:   5  23:59:22  -4.23  -3.47  -637.428548    3      1      
iter:   6  00:01:36  -4.48  -3.60  -637.425985    3      1      
iter:   7  00:03:50  -4.63  -3.88  -637.427157    2      1      
iter:   8  00:06:04  -4.85  -3.85  -637.424914    3      1      
iter:   9  00:08:17  -5.20  -3.77  -637.425874    2      1      
iter:  10  00:10:31  -5.43  -4.16  -637.425483    2      1      
iter:  11  00:12:46  -5.38  -4.26  -637.425463    2      1      
iter:  12  00:15:01  -5.63  -4.27  -637.426261    2      1      
iter:  13  00:17:16  -6.05  -4.31  -637.425982    2      1      
iter:  14  00:19:32  -6.34  -4.66  -637.425827    2      1      
iter:  15  00:21:48  -6.53  -4.59  -637.426048    2      1      
iter:  16  00:24:04  -6.76  -4.65  -637.425892    2      1      
iter:  17  00:26:20  -7.01  -4.88  -637.425819    2      1      
iter:  18  00:28:34  -7.16  -4.81  -637.425991    2      1      
iter:  19  00:30:48  -7.38  -4.90  -637.425792    2      1      
iter:  20  00:32:59  -7.62  -4.87  -637.425889    2      1      

Converged after 20 iterations.

Dipole moment: (-56.263777, -47.610120, -0.501240) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.548110
Potential:     -422.391766
External:        +0.000000
XC:            -441.902150
Entropy (-ST):   -1.306440
Local:          +12.973136
--------------------------
Free energy:   -638.079109
Extrapolated:  -637.425889

Fermi level: -5.34122

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.25450    0.06574
  0   319     -5.25263    0.06488
  0   320     -5.21207    0.04791
  0   321     -5.12192    0.02231

  1   318     -5.48299    0.35777
  1   319     -5.44202    0.32561
  1   320     -5.42108    0.30652
  1   321     -5.37506    0.25947



Forces in eV/Ang:
  0 O    -0.00061    0.00524    0.78113
  1 Mo    0.00081    0.00170   -3.09225
  2 Mo   -0.00018    0.00209    2.36555
  3 O     2.47036    0.00167   -0.42300
  4 O    -2.46981    0.00112   -0.42324
  5 O     0.00090    0.01157    2.39266
  6 O    -0.00035    0.00336   -3.05307
  7 Mo    0.00106   -0.17841    0.01275
  8 Mo   -0.00568    0.04877   -0.48410
  9 O     2.59419    0.02729   -0.18762
 10 O    -2.59523    0.02962   -0.19245
 11 O     0.00045   -0.00101    2.28965
 12 O     0.00120    0.03424    0.02046
 13 Mo    0.01687   -0.10926   -0.03425
 14 Mo   -0.01146    0.03647    0.02534
 15 O     0.02745    0.00537   -0.02372
 16 O    -0.01925    0.00960   -0.01593
 17 O    -0.00040   -0.33082   -0.40579
 18 O     0.00727   -0.01824   -0.03001
 19 Mo   -0.01320    0.05449    0.12854
 20 Mo   -0.00910    0.22536    1.52505
 21 O    -0.10093   -0.14313   -0.30513
 22 O     0.10243   -0.10656   -0.24552
 23 O     0.01019    0.02548   -0.14072
 24 O     0.00150    0.00368    0.78921
 25 Mo   -0.00091   -0.04045   -3.10881
 26 Mo   -0.00000   -0.00276    2.36187
 27 O     2.47232   -0.00039   -0.42661
 28 O    -2.47236   -0.00114   -0.42658
 29 O     0.00028    0.03081    2.37048
 30 O    -0.00012   -0.01549   -3.01913
 31 Mo    0.00181    0.23398    0.09449
 32 Mo    0.00164   -0.02416   -0.41667
 33 O     2.62869   -0.01524   -0.23961
 34 O    -2.63123   -0.01392   -0.24307
 35 O    -0.00184    0.07243    2.22237
 36 O    -0.00058   -0.04218    0.12700
 37 Mo    0.02145    0.13867    0.18934
 38 Mo   -0.01005    0.00833   -0.04706
 39 O    -0.00817   -0.02772   -0.01617
 40 O     0.00141   -0.03657   -0.01547
 41 O    -0.02208   -0.22897    0.69115
 42 O     0.00054   -0.03030    0.05132
 43 Mo    0.05644   -0.15737    0.04203
 44 Mo    0.04122    0.05423   -3.06422
 45 O    -0.21752    0.38080    0.09135
 46 O     0.12924    0.38862    0.09020
 47 O    -0.00180   -0.14032    0.12696
 48 O    -0.00086    0.00051    0.78722
 49 Mo   -0.00106    0.00072   -3.10639
 50 Mo   -0.00037    0.00024    2.35132
 51 O     2.46271    0.00025   -0.42659
 52 O    -2.46235   -0.00011   -0.42622
 53 O     0.00005    0.01698    2.37459
 54 O    -0.00020    0.01195   -3.01778
 55 Mo    0.00340   -0.02590    0.29040
 56 Mo   -0.00232   -0.07045   -0.24573
 57 O     2.61161    0.02274   -0.25164
 58 O    -2.61541    0.02385   -0.25677
 59 O    -0.00339   -0.03218    2.41430
 60 O    -0.00073   -0.03283    0.08704
 61 Mo    0.01244    0.22437   -0.02575
 62 Mo   -0.00875   -0.06400   -0.01161
 63 O    -0.02244    0.01390    0.01274
 64 O     0.02813    0.02620    0.00329
 65 O    -0.00264   -0.00548    0.00307
 66 O     0.00124    0.00391    0.01349
 67 Mo    0.03002    0.39941   -0.05506
 68 Mo    0.01116    0.17955    0.18839
 69 O    -0.02255   -0.36309    0.63615
 70 O     0.00116   -0.34887    0.55394
 71 O    -0.00567   -0.06099   -0.14451
 72 N     0.00483    0.05515   -0.12815
 73 N    -0.02792   -0.03406    0.05102
 74 O    -0.00627    0.03793    0.07842
 75 H     0.00332   -0.11564    0.01712

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.478803    1.495799   24.529672    ( 0.0000,  0.0000,  0.0000)
  73 N      3.510016    1.050045   25.644511    ( 0.0000,  0.0000,  0.0000)
  74 O      3.396057    2.014953   26.732616    ( 0.0000,  0.0000,  0.0000)
  75 H      3.295618    2.898468   26.301174    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:38:03  -3.71   +inf  -637.440225    3      1      
iter:   2  00:40:20  -3.73  -3.16  -637.589655    3      1      
iter:   3  00:42:36  -3.99  -2.45  -637.428837    3      1      
iter:   4  00:44:53  -4.43  -3.52  -637.427791    3      1      
iter:   5  00:47:12  -4.86  -3.72  -637.425299    3      1      
iter:   6  00:49:29  -4.77  -4.09  -637.425486    2      1      
iter:   7  00:51:45  -4.96  -4.26  -637.425013    3      1      
iter:   8  00:54:01  -5.29  -4.12  -637.425932    2      1      
iter:   9  00:56:19  -5.45  -4.23  -637.425575    2      1      
iter:  10  00:58:35  -5.55  -4.55  -637.425380    2      1      
iter:  11  01:00:51  -5.92  -4.81  -637.425468    2      1      
iter:  12  01:03:08  -6.30  -4.79  -637.425319    2      1      
iter:  13  01:05:25  -6.70  -4.76  -637.425360    2      1      
iter:  14  01:07:42  -6.99  -4.92  -637.425611    2      1      
iter:  15  01:09:58  -7.35  -4.65  -637.425352    2      1      
iter:  16  01:12:14  -7.66  -4.94  -637.425391    2      1      

Converged after 16 iterations.

Dipole moment: (-56.264287, -47.607757, -0.490104) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.202324
Potential:     -422.088249
External:        +0.000000
XC:            -441.860387
Entropy (-ST):   -1.306369
Local:          +12.974105
--------------------------
Free energy:   -638.078576
Extrapolated:  -637.425391

Fermi level: -5.33054

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.24383    0.06574
  0   319     -5.24198    0.06489
  0   320     -5.20145    0.04793
  0   321     -5.11124    0.02231

  1   318     -5.47228    0.35775
  1   319     -5.43140    0.32566
  1   320     -5.41037    0.30649
  1   321     -5.36442    0.25951



Forces in eV/Ang:
  0 O    -0.00061    0.00524    0.78037
  1 Mo    0.00083    0.00172   -3.09222
  2 Mo   -0.00018    0.00209    2.36518
  3 O     2.47054    0.00166   -0.42323
  4 O    -2.46999    0.00109   -0.42348
  5 O     0.00090    0.01155    2.39290
  6 O    -0.00035    0.00335   -3.05289
  7 Mo    0.00104   -0.17840    0.01303
  8 Mo   -0.00567    0.04879   -0.48383
  9 O     2.59425    0.02728   -0.18737
 10 O    -2.59525    0.02965   -0.19221
 11 O     0.00045   -0.00101    2.28970
 12 O     0.00122    0.03420    0.02059
 13 Mo    0.01695   -0.10995   -0.03488
 14 Mo   -0.01146    0.03643    0.02572
 15 O     0.02748    0.00540   -0.02345
 16 O    -0.01931    0.00966   -0.01566
 17 O    -0.00006   -0.33091   -0.40629
 18 O     0.00727   -0.01824   -0.02977
 19 Mo   -0.01329    0.05466    0.12960
 20 Mo   -0.00998    0.21843    1.55332
 21 O    -0.10100   -0.14419   -0.30584
 22 O     0.10219   -0.10767   -0.24614
 23 O     0.00992    0.02546   -0.13987
 24 O     0.00152    0.00369    0.78847
 25 Mo   -0.00093   -0.04047   -3.10878
 26 Mo   -0.00000   -0.00273    2.36149
 27 O     2.47250   -0.00037   -0.42684
 28 O    -2.47255   -0.00113   -0.42681
 29 O     0.00028    0.03082    2.37072
 30 O    -0.00012   -0.01548   -3.01897
 31 Mo    0.00182    0.23397    0.09475
 32 Mo    0.00168   -0.02413   -0.41647
 33 O     2.62874   -0.01526   -0.23939
 34 O    -2.63130   -0.01390   -0.24283
 35 O    -0.00183    0.07246    2.22256
 36 O    -0.00061   -0.04225    0.12735
 37 Mo    0.02133    0.13968    0.18866
 38 Mo   -0.01003    0.00849   -0.04696
 39 O    -0.00813   -0.02774   -0.01592
 40 O     0.00138   -0.03661   -0.01520
 41 O    -0.02226   -0.22808    0.69016
 42 O     0.00049   -0.03027    0.05151
 43 Mo    0.05635   -0.15768    0.04231
 44 Mo    0.04075    0.04972   -3.06000
 45 O    -0.21714    0.38183    0.09069
 46 O     0.12892    0.39066    0.08721
 47 O    -0.00185   -0.14083    0.12868
 48 O    -0.00088    0.00050    0.78647
 49 Mo   -0.00106    0.00072   -3.10637
 50 Mo   -0.00037    0.00022    2.35093
 51 O     2.46286    0.00026   -0.42682
 52 O    -2.46250   -0.00011   -0.42645
 53 O     0.00005    0.01697    2.37483
 54 O    -0.00020    0.01193   -3.01762
 55 Mo    0.00341   -0.02591    0.29069
 56 Mo   -0.00234   -0.07052   -0.24550
 57 O     2.61171    0.02272   -0.25139
 58 O    -2.61553    0.02386   -0.25652
 59 O    -0.00339   -0.03218    2.41445
 60 O    -0.00074   -0.03264    0.08733
 61 Mo    0.01259    0.22427   -0.02614
 62 Mo   -0.00875   -0.06413   -0.01131
 63 O    -0.02244    0.01383    0.01303
 64 O     0.02808    0.02624    0.00355
 65 O    -0.00266   -0.00589    0.00288
 66 O     0.00124    0.00393    0.01352
 67 Mo    0.03001    0.39989   -0.05671
 68 Mo    0.01139    0.18288    0.19169
 69 O    -0.02252   -0.36306    0.63737
 70 O     0.00098   -0.34884    0.55523
 71 O    -0.00573   -0.06062   -0.14286
 72 N     0.01673   -0.03360    0.06214
 73 N    -0.02496    0.03945   -0.20019
 74 O    -0.00239    0.02804    0.12574
 75 H    -0.00145   -0.08969   -0.00949

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.478842    1.496147   24.529790    ( 0.0000,  0.0000,  0.0000)
  73 N      3.510201    1.051283   25.644472    ( 0.0000,  0.0000,  0.0000)
  74 O      3.395388    2.015351   26.733946    ( 0.0000,  0.0000,  0.0000)
  75 H      3.294511    2.897283   26.301729    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:22:19  -4.78   +inf  -637.430042    3      1      
iter:   2  01:24:37  -4.44  -3.50  -637.448939    2      1      
iter:   3  01:26:55  -4.68  -2.80  -637.426038    3      1      
iter:   4  01:29:13  -5.33  -4.00  -637.425363    3      1      
iter:   5  01:31:32  -5.66  -4.28  -637.425812    2      1      
iter:   6  01:33:50  -6.05  -4.61  -637.425640    2      1      
iter:   7  01:36:08  -6.24  -4.85  -637.425863    2      1      
iter:   8  01:38:25  -6.54  -4.63  -637.425653    2      1      
iter:   9  01:40:43  -6.67  -5.11  -637.425654    2      1      
iter:  10  01:42:59  -7.03  -5.19  -637.425684    2      1      
iter:  11  01:45:16  -7.26  -5.04  -637.425695    2      1      
iter:  12  01:47:32  -7.57  -5.16  -637.425564    2      1      

Converged after 12 iterations.

Dipole moment: (-56.264427, -47.604601, -0.490942) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.301382
Potential:     -422.168029
External:        +0.000000
XC:            -441.879210
Entropy (-ST):   -1.306578
Local:          +12.973582
--------------------------
Free energy:   -638.078853
Extrapolated:  -637.425564

Fermi level: -5.33112

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.24431    0.06570
  0   319     -5.24260    0.06491
  0   320     -5.20227    0.04803
  0   321     -5.11185    0.02231

  1   318     -5.47279    0.35770
  1   319     -5.43210    0.32577
  1   320     -5.41087    0.30642
  1   321     -5.36514    0.25966



Forces in eV/Ang:
  0 O    -0.00061    0.00524    0.78035
  1 Mo    0.00083    0.00170   -3.09179
  2 Mo   -0.00018    0.00209    2.36565
  3 O     2.47104    0.00168   -0.42307
  4 O    -2.47048    0.00111   -0.42333
  5 O     0.00090    0.01154    2.39304
  6 O    -0.00035    0.00335   -3.05279
  7 Mo    0.00103   -0.17837    0.01328
  8 Mo   -0.00568    0.04882   -0.48360
  9 O     2.59432    0.02726   -0.18732
 10 O    -2.59532    0.02966   -0.19216
 11 O     0.00045   -0.00102    2.28961
 12 O     0.00122    0.03418    0.02069
 13 Mo    0.01702   -0.11013   -0.03458
 14 Mo   -0.01145    0.03646    0.02586
 15 O     0.02744    0.00541   -0.02337
 16 O    -0.01928    0.00966   -0.01559
 17 O    -0.00015   -0.32989   -0.40502
 18 O     0.00727   -0.01817   -0.02982
 19 Mo   -0.01335    0.05462    0.12941
 20 Mo   -0.00987    0.21879    1.55169
 21 O    -0.10168   -0.14417   -0.30483
 22 O     0.10296   -0.10734   -0.24470
 23 O     0.00989    0.02535   -0.14071
 24 O     0.00153    0.00369    0.78844
 25 Mo   -0.00094   -0.04047   -3.10836
 26 Mo   -0.00000   -0.00273    2.36196
 27 O     2.47299   -0.00038   -0.42669
 28 O    -2.47304   -0.00114   -0.42666
 29 O     0.00028    0.03083    2.37087
 30 O    -0.00012   -0.01552   -3.01884
 31 Mo    0.00182    0.23393    0.09499
 32 Mo    0.00170   -0.02416   -0.41627
 33 O     2.62880   -0.01526   -0.23933
 34 O    -2.63138   -0.01389   -0.24278
 35 O    -0.00182    0.07243    2.22249
 36 O    -0.00063   -0.04215    0.12725
 37 Mo    0.02129    0.13931    0.18921
 38 Mo   -0.01002    0.00847   -0.04646
 39 O    -0.00820   -0.02774   -0.01589
 40 O     0.00145   -0.03662   -0.01515
 41 O    -0.02230   -0.22820    0.69073
 42 O     0.00048   -0.03028    0.05136
 43 Mo    0.05631   -0.15784    0.04193
 44 Mo    0.04060    0.05134   -3.06151
 45 O    -0.21703    0.38168    0.09094
 46 O     0.12887    0.39071    0.08708
 47 O    -0.00191   -0.14059    0.12830
 48 O    -0.00089    0.00050    0.78643
 49 Mo   -0.00106    0.00074   -3.10594
 50 Mo   -0.00037    0.00022    2.35141
 51 O     2.46337    0.00026   -0.42667
 52 O    -2.46301   -0.00011   -0.42629
 53 O     0.00004    0.01696    2.37497
 54 O    -0.00020    0.01197   -3.01747
 55 Mo    0.00341   -0.02590    0.29089
 56 Mo   -0.00234   -0.07048   -0.24532
 57 O     2.61175    0.02272   -0.25135
 58 O    -2.61558    0.02387   -0.25649
 59 O    -0.00339   -0.03215    2.41436
 60 O    -0.00074   -0.03263    0.08726
 61 Mo    0.01263    0.22426   -0.02577
 62 Mo   -0.00874   -0.06412   -0.01090
 63 O    -0.02259    0.01382    0.01301
 64 O     0.02823    0.02628    0.00353
 65 O    -0.00267   -0.00577    0.00313
 66 O     0.00127    0.00392    0.01343
 67 Mo    0.02995    0.39988   -0.05638
 68 Mo    0.01154    0.18184    0.19007
 69 O    -0.02284   -0.36292    0.63774
 70 O     0.00129   -0.34873    0.55563
 71 O    -0.00577   -0.06081   -0.14323
 72 N     0.01377   -0.00996    0.05656
 73 N    -0.00918   -0.00271   -0.17033
 74 O     0.00567   -0.00263    0.12584
 75 H    -0.00748   -0.04643   -0.01864

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.478707    1.498330   24.532975    ( 0.0000,  0.0000,  0.0000)
  73 N      3.512124    1.057902   25.645211    ( 0.0000,  0.0000,  0.0000)
  74 O      3.391635    2.015222   26.739653    ( 0.0000,  0.0000,  0.0000)
  75 H      3.287725    2.893361   26.305039    ( 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  01:57:33  -3.40   +inf  -637.448366    3      1      
iter:   2  01:59:50  -3.47  -2.99  -637.693722    3      1      
iter:   3  02:02:07  -3.80  -2.34  -637.431007    3      1      
iter:   4  02:04:23  -4.27  -3.34  -637.425398    3      1      
iter:   5  02:06:41  -4.54  -3.43  -637.426179    3      1      
iter:   6  02:08:57  -4.76  -3.93  -637.425446    2      1      
iter:   7  02:11:10  -4.98  -4.15  -637.426522    2      1      
iter:   8  02:13:27  -5.19  -3.91  -637.424799    2      1      
iter:   9  02:15:44  -5.21  -3.96  -637.425366    2      1      
iter:  10  02:18:01  -5.59  -4.46  -637.425387    2      1      
iter:  11  02:20:19  -6.09  -4.47  -637.425090    2      1      
iter:  12  02:22:37  -6.27  -4.38  -637.425253    2      1      
iter:  13  02:24:55  -6.47  -4.54  -637.425436    2      1      
iter:  14  02:27:14  -6.74  -4.84  -637.425127    2      1      
iter:  15  02:29:32  -6.98  -4.48  -637.425431    2      1      
iter:  16  02:31:51  -7.24  -5.07  -637.425434    2      1      
iter:  17  02:34:08  -7.38  -5.12  -637.425362    2      1      
iter:  18  02:36:25  -7.66  -5.14  -637.425383    2      1      

Converged after 18 iterations.

Dipole moment: (-56.265221, -47.590730, -0.490178) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.703831
Potential:     -422.479100
External:        +0.000000
XC:            -441.971521
Entropy (-ST):   -1.306669
Local:          +12.974742
--------------------------
Free energy:   -638.078717
Extrapolated:  -637.425383

Fermi level: -5.33078

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.24419    0.06580
  0   319     -5.24223    0.06490
  0   320     -5.20159    0.04789
  0   321     -5.11153    0.02232

  1   318     -5.47253    0.35775
  1   319     -5.43162    0.32564
  1   320     -5.41071    0.30658
  1   321     -5.36459    0.25943



Forces in eV/Ang:
  0 O    -0.00061    0.00526    0.78056
  1 Mo    0.00088    0.00158   -3.09241
  2 Mo   -0.00019    0.00210    2.36478
  3 O     2.47044    0.00168   -0.42327
  4 O    -2.46986    0.00109   -0.42355
  5 O     0.00091    0.01158    2.39263
  6 O    -0.00034    0.00338   -3.05332
  7 Mo    0.00098   -0.17844    0.01269
  8 Mo   -0.00574    0.04888   -0.48429
  9 O     2.59422    0.02724   -0.18756
 10 O    -2.59514    0.02975   -0.19241
 11 O     0.00045   -0.00103    2.28987
 12 O     0.00123    0.03434    0.02090
 13 Mo    0.01755   -0.11126   -0.03606
 14 Mo   -0.01146    0.03665    0.02501
 15 O     0.02760    0.00554   -0.02336
 16 O    -0.01953    0.00983   -0.01557
 17 O     0.00001   -0.32675   -0.39285
 18 O     0.00724   -0.01817   -0.03026
 19 Mo   -0.01365    0.05451    0.12965
 20 Mo   -0.01073    0.22279    1.54612
 21 O    -0.10357   -0.14075   -0.30105
 22 O     0.10491   -0.10244   -0.23828
 23 O     0.01052    0.02590   -0.13766
 24 O     0.00160    0.00367    0.78860
 25 Mo   -0.00099   -0.04039   -3.10903
 26 Mo   -0.00000   -0.00275    2.36113
 27 O     2.47237   -0.00035   -0.42690
 28 O    -2.47243   -0.00114   -0.42686
 29 O     0.00028    0.03077    2.37045
 30 O    -0.00013   -0.01547   -3.01943
 31 Mo    0.00185    0.23398    0.09437
 32 Mo    0.00180   -0.02413   -0.41671
 33 O     2.62868   -0.01533   -0.23959
 34 O    -2.63131   -0.01385   -0.24302
 35 O    -0.00180    0.07246    2.22261
 36 O    -0.00062   -0.04204    0.12720
 37 Mo    0.02098    0.13847    0.18861
 38 Mo   -0.00997    0.00853   -0.04712
 39 O    -0.00803   -0.02784   -0.01602
 40 O     0.00124   -0.03673   -0.01523
 41 O    -0.02263   -0.22777    0.69007
 42 O     0.00032   -0.03008    0.05140
 43 Mo    0.05682   -0.15772    0.04253
 44 Mo    0.03925    0.05001   -3.05769
 45 O    -0.21606    0.37751    0.09423
 46 O     0.12740    0.38849    0.08633
 47 O    -0.00166   -0.14095    0.12966
 48 O    -0.00094    0.00050    0.78658
 49 Mo   -0.00107    0.00078   -3.10655
 50 Mo   -0.00038    0.00024    2.35057
 51 O     2.46276    0.00026   -0.42688
 52 O    -2.46240   -0.00013   -0.42651
 53 O     0.00003    0.01697    2.37455
 54 O    -0.00020    0.01192   -3.01803
 55 Mo    0.00343   -0.02589    0.29037
 56 Mo   -0.00236   -0.07050   -0.24588
 57 O     2.61158    0.02268   -0.25161
 58 O    -2.61547    0.02388   -0.25676
 59 O    -0.00340   -0.03219    2.41450
 60 O    -0.00088   -0.03257    0.08749
 61 Mo    0.01299    0.22438   -0.02652
 62 Mo   -0.00873   -0.06429   -0.01197
 63 O    -0.02237    0.01356    0.01305
 64 O     0.02794    0.02631    0.00350
 65 O    -0.00275   -0.00510    0.00311
 66 O     0.00136    0.00397    0.01390
 67 Mo    0.02983    0.39966   -0.05584
 68 Mo    0.01263    0.17877    0.19108
 69 O    -0.02269   -0.36302    0.63770
 70 O     0.00094   -0.34905    0.55592
 71 O    -0.00554   -0.06045   -0.14190
 72 N     0.00059    0.11167   -0.17022
 73 N     0.04236   -0.21755    0.06572
 74 O     0.01801   -0.01768    0.09891
 75 H    -0.02735    0.05959   -0.01275

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.478803    1.500358   24.532361    ( 0.0000,  0.0000,  0.0000)
  73 N      3.513650    1.058483   25.645627    ( 0.0000,  0.0000,  0.0000)
  74 O      3.389534    2.015676   26.742818    ( 0.0000,  0.0000,  0.0000)
  75 H      3.284001    2.893253   26.306979    ( 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  02:44:44  -3.98   +inf  -637.444963    3      1      
iter:   2  02:47:01  -3.67  -3.10  -637.632979    3      1      
iter:   3  02:49:17  -3.99  -2.40  -637.435850    3      1      
iter:   4  02:51:34  -4.46  -3.23  -637.428965    3      1      
iter:   5  02:53:50  -4.97  -3.65  -637.425607    3      1      
iter:   6  02:56:06  -5.18  -4.11  -637.425886    3      1      
iter:   7  02:58:24  -5.63  -4.40  -637.425415    2      1      
iter:   8  03:00:41  -5.69  -4.13  -637.425952    2      1      
iter:   9  03:02:57  -5.90  -4.66  -637.426004    2      1      
iter:  10  03:05:14  -6.18  -4.59  -637.425702    2      1      
iter:  11  03:07:30  -6.25  -4.47  -637.425869    2      1      
iter:  12  03:09:47  -6.48  -4.57  -637.426211    2      1      
iter:  13  03:12:05  -6.82  -4.44  -637.425911    2      1      
iter:  14  03:14:23  -7.11  -5.04  -637.425872    2      1      
iter:  15  03:16:39  -7.53  -5.29  -637.425867    2      1      

Converged after 15 iterations.

Dipole moment: (-56.265599, -47.587180, -0.493636) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.459998
Potential:     -422.295551
External:        +0.000000
XC:            -441.908523
Entropy (-ST):   -1.306613
Local:          +12.971516
--------------------------
Free energy:   -638.079173
Extrapolated:  -637.425867

Fermi level: -5.33412

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.24751    0.06579
  0   319     -5.24555    0.06488
  0   320     -5.20488    0.04788
  0   321     -5.11481    0.02230

  1   318     -5.47583    0.35773
  1   319     -5.43491    0.32560
  1   320     -5.41404    0.30658
  1   321     -5.36790    0.25940



Forces in eV/Ang:
  0 O    -0.00062    0.00527    0.78079
  1 Mo    0.00091    0.00156   -3.09246
  2 Mo   -0.00019    0.00210    2.36504
  3 O     2.47035    0.00169   -0.42321
  4 O    -2.46976    0.00109   -0.42349
  5 O     0.00092    0.01159    2.39268
  6 O    -0.00034    0.00339   -3.05317
  7 Mo    0.00095   -0.17844    0.01286
  8 Mo   -0.00577    0.04888   -0.48429
  9 O     2.59421    0.02721   -0.18750
 10 O    -2.59508    0.02979   -0.19237
 11 O     0.00045   -0.00104    2.28988
 12 O     0.00126    0.03426    0.02095
 13 Mo    0.01788   -0.11120   -0.03658
 14 Mo   -0.01146    0.03667    0.02538
 15 O     0.02758    0.00551   -0.02322
 16 O    -0.01958    0.00982   -0.01544
 17 O     0.00011   -0.32716   -0.39690
 18 O     0.00724   -0.01815   -0.02980
 19 Mo   -0.01368    0.05492    0.13006
 20 Mo   -0.01136    0.22516    1.53715
 21 O    -0.10439   -0.14077   -0.30136
 22 O     0.10556   -0.10186   -0.23707
 23 O     0.01058    0.02569   -0.13957
 24 O     0.00164    0.00366    0.78883
 25 Mo   -0.00102   -0.04040   -3.10908
 26 Mo   -0.00000   -0.00276    2.36141
 27 O     2.47227   -0.00035   -0.42685
 28 O    -2.47234   -0.00116   -0.42680
 29 O     0.00028    0.03075    2.37055
 30 O    -0.00013   -0.01547   -3.01931
 31 Mo    0.00186    0.23398    0.09454
 32 Mo    0.00188   -0.02412   -0.41673
 33 O     2.62862   -0.01535   -0.23955
 34 O    -2.63127   -0.01382   -0.24297
 35 O    -0.00178    0.07249    2.22276
 36 O    -0.00064   -0.04202    0.12734
 37 Mo    0.02089    0.13816    0.18873
 38 Mo   -0.00992    0.00855   -0.04690
 39 O    -0.00803   -0.02781   -0.01591
 40 O     0.00124   -0.03668   -0.01511
 41 O    -0.02286   -0.22734    0.69046
 42 O     0.00029   -0.02992    0.05130
 43 Mo    0.05633   -0.15794    0.04257
 44 Mo    0.03896    0.04864   -3.05916
 45 O    -0.21422    0.37823    0.09305
 46 O     0.12646    0.38982    0.08302
 47 O    -0.00173   -0.14041    0.12809
 48 O    -0.00097    0.00051    0.78679
 49 Mo   -0.00108    0.00079   -3.10659
 50 Mo   -0.00039    0.00024    2.35084
 51 O     2.46267    0.00027   -0.42683
 52 O    -2.46231   -0.00014   -0.42645
 53 O     0.00002    0.01699    2.37466
 54 O    -0.00020    0.01192   -3.01790
 55 Mo    0.00344   -0.02589    0.29056
 56 Mo   -0.00239   -0.07052   -0.24592
 57 O     2.61155    0.02266   -0.25154
 58 O    -2.61547    0.02389   -0.25671
 59 O    -0.00341   -0.03221    2.41463
 60 O    -0.00093   -0.03258    0.08763
 61 Mo    0.01319    0.22428   -0.02640
 62 Mo   -0.00871   -0.06432   -0.01195
 63 O    -0.02238    0.01346    0.01325
 64 O     0.02787    0.02638    0.00368
 65 O    -0.00280   -0.00499    0.00340
 66 O     0.00140    0.00394    0.01390
 67 Mo    0.02974    0.39959   -0.05564
 68 Mo    0.01308    0.17906    0.19101
 69 O    -0.02285   -0.36319    0.63688
 70 O     0.00092   -0.34922    0.55515
 71 O    -0.00551   -0.06082   -0.14352
 72 N    -0.00558    0.05904   -0.02733
 73 N     0.03277   -0.13988   -0.03758
 74 O     0.01716   -0.02017    0.04294
 75 H    -0.02829    0.05180   -0.00051

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.479261    1.505846   24.531937    ( 0.0000,  0.0000,  0.0000)
  73 N      3.517968    1.058963   25.641756    ( 0.0000,  0.0000,  0.0000)
  74 O      3.384058    2.018116   26.752978    ( 0.0000,  0.0000,  0.0000)
  75 H      3.273249    2.892915   26.312085    ( 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  03:25:03  -2.96   +inf  -637.452652    3      1      
iter:   2  03:27:20  -3.36  -3.05  -637.624476    3      1      
iter:   3  03:29:36  -3.64  -2.41  -637.451815    3      1      
iter:   4  03:31:53  -3.98  -3.00  -637.433692    3      1      
iter:   5  03:34:10  -4.28  -3.44  -637.426193    3      1      
iter:   6  03:36:26  -4.36  -3.66  -637.426982    3      1      
iter:   7  03:38:43  -4.38  -3.84  -637.425026    2      1      
iter:   8  03:41:01  -4.53  -3.69  -637.426888    3      1      
iter:   9  03:43:17  -4.94  -3.96  -637.426377    2      1      
iter:  10  03:45:35  -5.12  -4.14  -637.425525    3      1      
iter:  11  03:47:52  -5.30  -4.00  -637.425896    3      1      
iter:  12  03:50:08  -5.62  -4.41  -637.425951    2      1      
iter:  13  03:52:24  -5.90  -4.70  -637.425600    2      1      
iter:  14  03:54:41  -6.13  -4.36  -637.425973    2      1      
iter:  15  03:56:59  -6.47  -4.80  -637.426034    2      1      
iter:  16  03:59:17  -6.67  -4.70  -637.425782    2      1      
iter:  17  04:01:34  -6.78  -4.67  -637.426020    2      1      
iter:  18  04:03:51  -7.12  -4.75  -637.426011    2      1      
iter:  19  04:06:07  -7.44  -4.80  -637.425878    2      1      

Converged after 19 iterations.

Dipole moment: (-56.266430, -47.577779, -0.518334) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.292169
Potential:     -422.220319
External:        +0.000000
XC:            -441.814985
Entropy (-ST):   -1.306841
Local:          +12.970677
--------------------------
Free energy:   -638.079299
Extrapolated:  -637.425878

Fermi level: -5.35778

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.27103    0.06573
  0   319     -5.26915    0.06486
  0   320     -5.22872    0.04795
  0   321     -5.13834    0.02228

  1   318     -5.49928    0.35758
  1   319     -5.45859    0.32563
  1   320     -5.43759    0.30648
  1   321     -5.39169    0.25954



Forces in eV/Ang:
  0 O    -0.00063    0.00527    0.78150
  1 Mo    0.00097    0.00146   -3.09331
  2 Mo   -0.00020    0.00210    2.36487
  3 O     2.47069    0.00171   -0.42320
  4 O    -2.47008    0.00107   -0.42351
  5 O     0.00094    0.01160    2.39287
  6 O    -0.00033    0.00341   -3.05274
  7 Mo    0.00088   -0.17842    0.01333
  8 Mo   -0.00587    0.04882   -0.48357
  9 O     2.59426    0.02716   -0.18727
 10 O    -2.59501    0.02990   -0.19215
 11 O     0.00044   -0.00108    2.28964
 12 O     0.00124    0.03424    0.02083
 13 Mo    0.01870   -0.11018   -0.03739
 14 Mo   -0.01146    0.03680    0.02527
 15 O     0.02743    0.00553   -0.02334
 16 O    -0.01959    0.00987   -0.01557
 17 O     0.00030   -0.32917   -0.40264
 18 O     0.00724   -0.01820   -0.03014
 19 Mo   -0.01382    0.05519    0.13451
 20 Mo   -0.01240    0.24293    1.50217
 21 O    -0.10816   -0.13827   -0.29675
 22 O     0.10896   -0.09767   -0.22882
 23 O     0.01108    0.02475   -0.14557
 24 O     0.00174    0.00366    0.78949
 25 Mo   -0.00109   -0.04033   -3.10993
 26 Mo   -0.00001   -0.00275    2.36124
 27 O     2.47259   -0.00033   -0.42686
 28 O    -2.47268   -0.00117   -0.42681
 29 O     0.00029    0.03075    2.37073
 30 O    -0.00012   -0.01551   -3.01886
 31 Mo    0.00188    0.23394    0.09500
 32 Mo    0.00207   -0.02414   -0.41598
 33 O     2.62855   -0.01545   -0.23933
 34 O    -2.63127   -0.01380   -0.24273
 35 O    -0.00173    0.07243    2.22267
 36 O    -0.00063   -0.04177    0.12685
 37 Mo    0.02076    0.13674    0.18893
 38 Mo   -0.00984    0.00822   -0.04649
 39 O    -0.00817   -0.02787   -0.01624
 40 O     0.00136   -0.03666   -0.01544
 41 O    -0.02325   -0.22833    0.69179
 42 O     0.00019   -0.02973    0.05015
 43 Mo    0.05543   -0.15798    0.04614
 44 Mo    0.03805    0.04967   -3.06099
 45 O    -0.21151    0.37696    0.09481
 46 O     0.12568    0.38980    0.08073
 47 O    -0.00132   -0.13762    0.12360
 48 O    -0.00104    0.00052    0.78745
 49 Mo   -0.00110    0.00080   -3.10743
 50 Mo   -0.00039    0.00023    2.35066
 51 O     2.46301    0.00029   -0.42684
 52 O    -2.46264   -0.00016   -0.42645
 53 O     0.00000    0.01703    2.37486
 54 O    -0.00020    0.01197   -3.01741
 55 Mo    0.00348   -0.02585    0.29097
 56 Mo   -0.00247   -0.07051   -0.24522
 57 O     2.61150    0.02261   -0.25131
 58 O    -2.61552    0.02394   -0.25653
 59 O    -0.00342   -0.03220    2.41459
 60 O    -0.00112   -0.03305    0.08726
 61 Mo    0.01369    0.22409   -0.02612
 62 Mo   -0.00866   -0.06404   -0.01218
 63 O    -0.02259    0.01330    0.01282
 64 O     0.02788    0.02659    0.00320
 65 O    -0.00296   -0.00384    0.00398
 66 O     0.00151    0.00400    0.01356
 67 Mo    0.02952    0.39873   -0.04760
 68 Mo    0.01438    0.17655    0.19242
 69 O    -0.02447   -0.36305    0.63703
 70 O     0.00223   -0.34932    0.55581
 71 O    -0.00540   -0.06280   -0.14706
 72 N    -0.03946    0.02810    0.02098
 73 N     0.00308   -0.11673    0.04224
 74 O     0.01358   -0.04450   -0.09231
 75 H    -0.02665    0.02763    0.04245

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.478798    1.507396   24.531147    ( 0.0000,  0.0000,  0.0000)
  73 N      3.518214    1.055654   25.640268    ( 0.0000,  0.0000,  0.0000)
  74 O      3.386322    2.018859   26.753629    ( 0.0000,  0.0000,  0.0000)
  75 H      3.272872    2.892327   26.309910    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:16:43  -3.89   +inf  -637.457310    3      1      
iter:   2  04:19:01  -3.38  -2.97  -637.914163    3      1      
iter:   3  04:21:19  -3.67  -2.22  -637.432342    3      1      
iter:   4  04:23:36  -4.21  -3.34  -637.430173    3      1      
iter:   5  04:25:53  -4.76  -3.55  -637.425892    3      1      
iter:   6  04:28:10  -4.95  -4.16  -637.425962    3      1      
iter:   7  04:30:28  -5.38  -4.34  -637.425571    2      1      
iter:   8  04:32:44  -5.44  -4.16  -637.426123    2      1      
iter:   9  04:35:01  -5.70  -4.54  -637.426128    2      1      
iter:  10  04:37:18  -5.94  -4.53  -637.425750    2      1      
iter:  11  04:39:34  -6.05  -4.36  -637.425874    2      1      
iter:  12  04:41:51  -6.43  -4.83  -637.425792    2      1      
iter:  13  04:44:09  -6.58  -4.73  -637.426455    2      1      
iter:  14  04:46:27  -6.87  -4.30  -637.425949    2      1      
iter:  15  04:48:43  -7.19  -5.20  -637.425977    2      1      
iter:  16  04:50:58  -7.32  -5.19  -637.425957    2      1      
iter:  17  04:53:09  -7.77  -5.39  -637.425934    2      1      

Converged after 17 iterations.

Dipole moment: (-56.266947, -47.582449, -0.527850) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.095620
Potential:     -422.085319
External:        +0.000000
XC:            -441.753347
Entropy (-ST):   -1.306672
Local:          +12.970449
--------------------------
Free energy:   -638.079270
Extrapolated:  -637.425934

Fermi level: -5.36699

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.28028    0.06575
  0   319     -5.27829    0.06483
  0   320     -5.23779    0.04789
  0   321     -5.14746    0.02226

  1   318     -5.50851    0.35760
  1   319     -5.46776    0.32559
  1   320     -5.44677    0.30645
  1   321     -5.40084    0.25948



Forces in eV/Ang:
  0 O    -0.00062    0.00527    0.78206
  1 Mo    0.00095    0.00148   -3.09361
  2 Mo   -0.00020    0.00211    2.36479
  3 O     2.47019    0.00173   -0.42314
  4 O    -2.46959    0.00110   -0.42344
  5 O     0.00094    0.01159    2.39265
  6 O    -0.00033    0.00341   -3.05345
  7 Mo    0.00090   -0.17840    0.01310
  8 Mo   -0.00583    0.04877   -0.48380
  9 O     2.59436    0.02718   -0.18741
 10 O    -2.59515    0.02986   -0.19229
 11 O     0.00045   -0.00107    2.28970
 12 O     0.00125    0.03416    0.02097
 13 Mo    0.01836   -0.10903   -0.03736
 14 Mo   -0.01146    0.03678    0.02552
 15 O     0.02748    0.00551   -0.02311
 16 O    -0.01962    0.00986   -0.01533
 17 O     0.00065   -0.33213   -0.40830
 18 O     0.00725   -0.01822   -0.02990
 19 Mo   -0.01320    0.05550    0.13565
 20 Mo   -0.01385    0.24948    1.49304
 21 O    -0.10941   -0.13722   -0.29619
 22 O     0.10929   -0.09799   -0.23016
 23 O     0.01096    0.02482   -0.14824
 24 O     0.00171    0.00365    0.79004
 25 Mo   -0.00107   -0.04032   -3.11021
 26 Mo   -0.00001   -0.00279    2.36117
 27 O     2.47210   -0.00035   -0.42679
 28 O    -2.47218   -0.00119   -0.42675
 29 O     0.00029    0.03074    2.37057
 30 O    -0.00013   -0.01553   -3.01958
 31 Mo    0.00187    0.23395    0.09478
 32 Mo    0.00203   -0.02411   -0.41620
 33 O     2.62867   -0.01543   -0.23948
 34 O    -2.63136   -0.01381   -0.24288
 35 O    -0.00173    0.07242    2.22286
 36 O    -0.00066   -0.04186    0.12703
 37 Mo    0.02086    0.13690    0.18875
 38 Mo   -0.00985    0.00822   -0.04635
 39 O    -0.00811   -0.02787   -0.01597
 40 O     0.00134   -0.03668   -0.01518
 41 O    -0.02329   -0.22849    0.69236
 42 O     0.00026   -0.02957    0.05001
 43 Mo    0.05526   -0.15794    0.04786
 44 Mo    0.03854    0.04850   -3.06177
 45 O    -0.21158    0.37758    0.09398
 46 O     0.12587    0.38986    0.08046
 47 O    -0.00131   -0.13665    0.12182
 48 O    -0.00102    0.00053    0.78801
 49 Mo   -0.00110    0.00076   -3.10772
 50 Mo   -0.00039    0.00026    2.35059
 51 O     2.46255    0.00028   -0.42676
 52 O    -2.46217   -0.00016   -0.42638
 53 O     0.00001    0.01706    2.37472
 54 O    -0.00020    0.01197   -3.01813
 55 Mo    0.00348   -0.02585    0.29080
 56 Mo   -0.00246   -0.07055   -0.24538
 57 O     2.61162    0.02262   -0.25146
 58 O    -2.61562    0.02393   -0.25666
 59 O    -0.00342   -0.03219    2.41482
 60 O    -0.00105   -0.03326    0.08728
 61 Mo    0.01361    0.22405   -0.02565
 62 Mo   -0.00866   -0.06406   -0.01213
 63 O    -0.02262    0.01335    0.01306
 64 O     0.02795    0.02656    0.00345
 65 O    -0.00295   -0.00387    0.00449
 66 O     0.00140    0.00375    0.01337
 67 Mo    0.02949    0.39824   -0.04506
 68 Mo    0.01377    0.17659    0.19171
 69 O    -0.02480   -0.36327    0.63606
 70 O     0.00265   -0.34936    0.55470
 71 O    -0.00544   -0.06364   -0.14890
 72 N    -0.04189   -0.02534    0.10671
 73 N    -0.00571    0.00519   -0.02916
 74 O     0.01633   -0.07522   -0.13283
 75 H    -0.01560    0.00405    0.04905

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.477529    1.510291   24.531902    ( 0.0000,  0.0000,  0.0000)
  73 N      3.520464    1.052592   25.639247    ( 0.0000,  0.0000,  0.0000)
  74 O      3.385935    2.018923   26.753762    ( 0.0000,  0.0000,  0.0000)
  75 H      3.267597    2.893412   26.311639    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:58:15  -3.80   +inf  -637.440801    3      1      
iter:   2  05:00:32  -3.75  -3.17  -637.570772    3      1      
iter:   3  05:02:49  -4.06  -2.47  -637.433312    3      1      
iter:   4  05:05:05  -4.49  -3.31  -637.428586    3      1      
iter:   5  05:07:22  -4.90  -3.70  -637.425666    3      1      
iter:   6  05:09:40  -5.14  -4.10  -637.425976    3      1      
iter:   7  05:11:57  -5.50  -4.35  -637.425481    2      1      
iter:   8  05:14:14  -5.53  -4.11  -637.426160    2      1      
iter:   9  05:16:31  -5.74  -4.46  -637.426091    2      1      
iter:  10  05:18:48  -5.96  -4.55  -637.425833    2      1      
iter:  11  05:21:04  -6.13  -4.61  -637.426007    2      1      
iter:  12  05:23:21  -6.45  -4.59  -637.426029    2      1      
iter:  13  05:25:39  -6.77  -4.86  -637.425913    2      1      
iter:  14  05:27:56  -7.06  -5.12  -637.425958    2      1      
iter:  15  05:30:12  -7.36  -5.18  -637.425941    2      1      
iter:  16  05:32:26  -7.73  -5.33  -637.425924    2      1      

Converged after 16 iterations.

Dipole moment: (-56.267919, -47.585442, -0.536902) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +213.894419
Potential:     -421.942147
External:        +0.000000
XC:            -441.695824
Entropy (-ST):   -1.306566
Local:          +12.970912
--------------------------
Free energy:   -638.079207
Extrapolated:  -637.425924

Fermi level: -5.37562

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.28884    0.06571
  0   319     -5.28689    0.06481
  0   320     -5.24646    0.04791
  0   321     -5.15600    0.02224

  1   318     -5.51701    0.35750
  1   319     -5.47637    0.32556
  1   320     -5.45530    0.30635
  1   321     -5.40954    0.25955



Forces in eV/Ang:
  0 O    -0.00061    0.00525    0.78241
  1 Mo    0.00096    0.00146   -3.09376
  2 Mo   -0.00021    0.00211    2.36508
  3 O     2.47015    0.00168   -0.42307
  4 O    -2.46954    0.00105   -0.42339
  5 O     0.00094    0.01158    2.39264
  6 O    -0.00033    0.00342   -3.05345
  7 Mo    0.00089   -0.17843    0.01298
  8 Mo   -0.00579    0.04866   -0.48377
  9 O     2.59435    0.02720   -0.18754
 10 O    -2.59512    0.02990   -0.19243
 11 O     0.00045   -0.00107    2.28953
 12 O     0.00125    0.03418    0.02080
 13 Mo    0.01834   -0.10776   -0.03823
 14 Mo   -0.01148    0.03678    0.02550
 15 O     0.02740    0.00557   -0.02314
 16 O    -0.01958    0.00998   -0.01530
 17 O     0.00200   -0.33673   -0.41100
 18 O     0.00724   -0.01841   -0.02988
 19 Mo   -0.01243    0.05567    0.13755
 20 Mo   -0.01868    0.26024    1.49407
 21 O    -0.11164   -0.13481   -0.29369
 22 O     0.10999   -0.09668   -0.22875
 23 O     0.01116    0.02462   -0.15162
 24 O     0.00173    0.00367    0.79034
 25 Mo   -0.00109   -0.04024   -3.11030
 26 Mo   -0.00001   -0.00275    2.36144
 27 O     2.47207   -0.00031   -0.42673
 28 O    -2.47215   -0.00116   -0.42668
 29 O     0.00028    0.03074    2.37055
 30 O    -0.00013   -0.01555   -3.01954
 31 Mo    0.00186    0.23399    0.09469
 32 Mo    0.00207   -0.02407   -0.41613
 33 O     2.62861   -0.01549   -0.23961
 34 O    -2.63133   -0.01383   -0.24301
 35 O    -0.00171    0.07244    2.22274
 36 O    -0.00066   -0.04194    0.12684
 37 Mo    0.02068    0.13791    0.18735
 38 Mo   -0.00985    0.00818   -0.04628
 39 O    -0.00814   -0.02804   -0.01600
 40 O     0.00141   -0.03686   -0.01518
 41 O    -0.02346   -0.22894    0.69263
 42 O     0.00016   -0.02948    0.04972
 43 Mo    0.05541   -0.15803    0.05021
 44 Mo    0.03810    0.04550   -3.06009
 45 O    -0.21159    0.37585    0.09558
 46 O     0.12576    0.38930    0.07847
 47 O    -0.00125   -0.13519    0.11999
 48 O    -0.00104    0.00054    0.78835
 49 Mo   -0.00109    0.00068   -3.10786
 50 Mo   -0.00039    0.00023    2.35086
 51 O     2.46246    0.00030   -0.42672
 52 O    -2.46208   -0.00015   -0.42633
 53 O     0.00000    0.01712    2.37468
 54 O    -0.00021    0.01197   -3.01813
 55 Mo    0.00349   -0.02585    0.29071
 56 Mo   -0.00249   -0.07061   -0.24517
 57 O     2.61164    0.02261   -0.25161
 58 O    -2.61567    0.02393   -0.25681
 59 O    -0.00341   -0.03222    2.41478
 60 O    -0.00107   -0.03365    0.08689
 61 Mo    0.01385    0.22390   -0.02544
 62 Mo   -0.00866   -0.06398   -0.01218
 63 O    -0.02269    0.01336    0.01290
 64 O     0.02797    0.02667    0.00327
 65 O    -0.00301   -0.00400    0.00496
 66 O     0.00134    0.00363    0.01315
 67 Mo    0.02938    0.39747   -0.04197
 68 Mo    0.01365    0.17720    0.19211
 69 O    -0.02529   -0.36331    0.63541
 70 O     0.00303   -0.34931    0.55421
 71 O    -0.00531   -0.06441   -0.15038
 72 N    -0.04192   -0.08090    0.12843
 73 N    -0.03724    0.12933   -0.08003
 74 O     0.01612   -0.09038   -0.11089
 75 H    -0.01810   -0.04352    0.04840

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.471909    1.518199   24.535569    ( 0.0000,  0.0000,  0.0000)
  73 N      3.526319    1.045935   25.636846    ( 0.0000,  0.0000,  0.0000)
  74 O      3.387485    2.016429   26.750540    ( 0.0000,  0.0000,  0.0000)
  75 H      3.251118    2.894761   26.315766    ( 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  05:38:05  -2.97   +inf  -637.449526    3      1      
iter:   2  05:40:22  -3.26  -3.02  -637.751179    3      1      
iter:   3  05:42:39  -3.62  -2.31  -637.433348    3      1      
iter:   4  05:44:55  -4.00  -3.22  -637.428594    3      1      
iter:   5  05:47:12  -4.29  -3.52  -637.424272    3      1      
iter:   6  05:49:29  -4.49  -3.95  -637.424245    3      1      
iter:   7  05:51:45  -4.81  -4.04  -637.423504    2      1      
iter:   8  05:54:02  -4.88  -3.84  -637.425150    2      1      
iter:   9  05:56:19  -5.09  -3.98  -637.424734    2      1      
iter:  10  05:58:36  -5.32  -4.13  -637.423943    3      1      
iter:  11  06:00:53  -5.54  -4.13  -637.424283    3      1      
iter:  12  06:03:10  -5.85  -4.52  -637.424125    2      1      
iter:  13  06:05:27  -6.07  -4.74  -637.424309    2      1      
iter:  14  06:07:46  -6.34  -4.69  -637.423998    2      1      
iter:  15  06:10:04  -6.59  -4.52  -637.424322    2      1      
iter:  16  06:12:20  -6.79  -4.78  -637.424139    2      1      
iter:  17  06:14:36  -6.87  -4.84  -637.424367    2      1      
iter:  18  06:16:53  -7.36  -4.76  -637.424288    2      1      
iter:  19  06:19:10  -7.51  -4.95  -637.424244    2      1      

Converged after 19 iterations.

Dipole moment: (-56.271962, -47.593039, -0.551249) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +213.634057
Potential:     -421.756896
External:        +0.000000
XC:            -441.620375
Entropy (-ST):   -1.306252
Local:          +12.972095
--------------------------
Free energy:   -638.077370
Extrapolated:  -637.424244

Fermi level: -5.38959

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.30281    0.06571
  0   319     -5.30074    0.06476
  0   320     -5.26028    0.04785
  0   321     -5.16975    0.02220

  1   318     -5.53072    0.35732
  1   319     -5.49024    0.32549
  1   320     -5.46905    0.30614
  1   321     -5.42358    0.25963



Forces in eV/Ang:
  0 O    -0.00057    0.00520    0.78299
  1 Mo    0.00096    0.00148   -3.09477
  2 Mo   -0.00023    0.00212    2.36436
  3 O     2.46979    0.00169   -0.42323
  4 O    -2.46916    0.00104   -0.42357
  5 O     0.00092    0.01154    2.39271
  6 O    -0.00032    0.00342   -3.05358
  7 Mo    0.00087   -0.17843    0.01287
  8 Mo   -0.00560    0.04839   -0.48371
  9 O     2.59445    0.02732   -0.18764
 10 O    -2.59524    0.02999   -0.19255
 11 O     0.00048   -0.00105    2.28956
 12 O     0.00129    0.03436    0.02050
 13 Mo    0.01776   -0.10398   -0.03998
 14 Mo   -0.01152    0.03701    0.02507
 15 O     0.02747    0.00583   -0.02306
 16 O    -0.01971    0.01057   -0.01503
 17 O     0.00684   -0.34951   -0.41235
 18 O     0.00713   -0.01899   -0.02987
 19 Mo   -0.00909    0.05557    0.14160
 20 Mo   -0.03694    0.28911    1.50799
 21 O    -0.11736   -0.12735   -0.28616
 22 O     0.11045   -0.09334   -0.22650
 23 O     0.01241    0.02484   -0.15789
 24 O     0.00174    0.00372    0.79073
 25 Mo   -0.00112   -0.04004   -3.11114
 26 Mo   -0.00001   -0.00277    2.36075
 27 O     2.47170   -0.00029   -0.42689
 28 O    -2.47179   -0.00117   -0.42685
 29 O     0.00028    0.03074    2.37057
 30 O    -0.00015   -0.01561   -3.01962
 31 Mo    0.00186    0.23402    0.09464
 32 Mo    0.00208   -0.02393   -0.41584
 33 O     2.62867   -0.01569   -0.23972
 34 O    -2.63142   -0.01389   -0.24311
 35 O    -0.00165    0.07243    2.22289
 36 O    -0.00065   -0.04229    0.12642
 37 Mo    0.01995    0.14116    0.18298
 38 Mo   -0.00987    0.00806   -0.04647
 39 O    -0.00806   -0.02860   -0.01596
 40 O     0.00153   -0.03758   -0.01500
 41 O    -0.02386   -0.23010    0.69229
 42 O    -0.00025   -0.02934    0.04969
 43 Mo    0.05804   -0.15831    0.05584
 44 Mo    0.03539    0.03553   -3.05284
 45 O    -0.21351    0.36941    0.10178
 46 O     0.12563    0.38660    0.07354
 47 O    -0.00034   -0.13186    0.11630
 48 O    -0.00108    0.00055    0.78886
 49 Mo   -0.00105    0.00042   -3.10879
 50 Mo   -0.00040    0.00024    2.35021
 51 O     2.46208    0.00031   -0.42690
 52 O    -2.46169   -0.00018   -0.42651
 53 O    -0.00002    0.01725    2.37469
 54 O    -0.00023    0.01197   -3.01824
 55 Mo    0.00356   -0.02583    0.29076
 56 Mo   -0.00252   -0.07079   -0.24442
 57 O     2.61185    0.02257   -0.25186
 58 O    -2.61592    0.02393   -0.25701
 59 O    -0.00338   -0.03224    2.41510
 60 O    -0.00112   -0.03472    0.08583
 61 Mo    0.01448    0.22369   -0.02484
 62 Mo   -0.00869   -0.06396   -0.01272
 63 O    -0.02272    0.01330    0.01268
 64 O     0.02801    0.02683    0.00301
 65 O    -0.00315   -0.00425    0.00658
 66 O     0.00099    0.00329    0.01329
 67 Mo    0.02926    0.39571   -0.03627
 68 Mo    0.01269    0.17701    0.19245
 69 O    -0.02637   -0.36325    0.63483
 70 O     0.00401   -0.34907    0.55409
 71 O    -0.00502   -0.06586   -0.15258
 72 N    -0.00583   -0.18966    0.02482
 73 N    -0.08123    0.36357   -0.10991
 74 O     0.00329   -0.07805    0.00613
 75 H     0.01134   -0.17912    0.03233

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.467024    1.523464   24.537441    ( 0.0000,  0.0000,  0.0000)
  73 N      3.531172    1.044374   25.634165    ( 0.0000,  0.0000,  0.0000)
  74 O      3.387278    2.013731   26.748656    ( 0.0000,  0.0000,  0.0000)
  75 H      3.235004    2.894496   26.321535    ( 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  06:30:00  -3.24   +inf  -637.420642    2      1      
iter:   2  06:32:17  -3.80  -3.50  -637.467338    3      1      
iter:   3  06:34:34  -4.13  -2.85  -637.422073    3      1      
iter:   4  06:36:51  -4.47  -4.01  -637.422086    2      1      
iter:   5  06:39:09  -4.56  -4.14  -637.422016    3      1      
iter:   6  06:41:25  -4.87  -3.90  -637.422191    3      1      
iter:   7  06:43:42  -5.14  -4.26  -637.422142    2      1      
iter:   8  06:45:58  -5.32  -4.49  -637.422116    2      1      
iter:   9  06:48:14  -5.55  -4.63  -637.422717    2      1      
iter:  10  06:50:31  -5.95  -4.20  -637.422034    2      1      
iter:  11  06:52:48  -6.16  -4.68  -637.421980    2      1      
iter:  12  06:55:04  -6.40  -4.65  -637.422240    2      1      
iter:  13  06:57:21  -6.64  -4.64  -637.422111    2      1      
iter:  14  06:59:39  -6.94  -4.89  -637.422036    2      1      
iter:  15  07:01:56  -7.17  -4.89  -637.422201    2      1      
iter:  16  07:04:13  -7.46  -4.93  -637.422151    2      1      

Converged after 16 iterations.

Dipole moment: (-56.275902, -47.592880, -0.555865) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +213.686324
Potential:     -421.805290
External:        +0.000000
XC:            -441.622664
Entropy (-ST):   -1.306135
Local:          +12.972546
--------------------------
Free energy:   -638.075219
Extrapolated:  -637.422151

Fermi level: -5.39401

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.30724    0.06572
  0   319     -5.30513    0.06475
  0   320     -5.26461    0.04782
  0   321     -5.17403    0.02217

  1   318     -5.53496    0.35719
  1   319     -5.49460    0.32543
  1   320     -5.47334    0.30602
  1   321     -5.42807    0.25971



Forces in eV/Ang:
  0 O    -0.00053    0.00518    0.78344
  1 Mo    0.00097    0.00146   -3.09468
  2 Mo   -0.00025    0.00214    2.36466
  3 O     2.46972    0.00168   -0.42311
  4 O    -2.46907    0.00101   -0.42348
  5 O     0.00091    0.01152    2.39263
  6 O    -0.00031    0.00344   -3.05371
  7 Mo    0.00083   -0.17848    0.01252
  8 Mo   -0.00545    0.04825   -0.48405
  9 O     2.59444    0.02735   -0.18796
 10 O    -2.59522    0.03005   -0.19289
 11 O     0.00049   -0.00104    2.28921
 12 O     0.00136    0.03444    0.02022
 13 Mo    0.01745   -0.10164   -0.04084
 14 Mo   -0.01160    0.03718    0.02526
 15 O     0.02754    0.00593   -0.02286
 16 O    -0.01987    0.01095   -0.01463
 17 O     0.01083   -0.35607   -0.41473
 18 O     0.00699   -0.01927   -0.02931
 19 Mo   -0.00693    0.05568    0.14212
 20 Mo   -0.05092    0.30591    1.50836
 21 O    -0.12259   -0.12139   -0.27977
 22 O     0.11097   -0.09131   -0.22436
 23 O     0.01280    0.02529   -0.16116
 24 O     0.00178    0.00373    0.79106
 25 Mo   -0.00117   -0.03991   -3.11097
 26 Mo   -0.00001   -0.00277    2.36107
 27 O     2.47161   -0.00025   -0.42679
 28 O    -2.47172   -0.00116   -0.42675
 29 O     0.00027    0.03072    2.37047
 30 O    -0.00017   -0.01565   -3.01973
 31 Mo    0.00186    0.23409    0.09429
 32 Mo    0.00213   -0.02385   -0.41601
 33 O     2.62859   -0.01583   -0.24005
 34 O    -2.63140   -0.01387   -0.24343
 35 O    -0.00159    0.07249    2.22267
 36 O    -0.00068   -0.04232    0.12606
 37 Mo    0.01919    0.14254    0.18115
 38 Mo   -0.00990    0.00805   -0.04616
 39 O    -0.00786   -0.02888   -0.01578
 40 O     0.00148   -0.03802   -0.01466
 41 O    -0.02434   -0.23063    0.69306
 42 O    -0.00061   -0.02916    0.04970
 43 Mo    0.05957   -0.15869    0.05752
 44 Mo    0.03317    0.03093   -3.05045
 45 O    -0.21347    0.36462    0.10679
 46 O     0.12340    0.38658    0.06636
 47 O    -0.00002   -0.13056    0.11484
 48 O    -0.00113    0.00056    0.78924
 49 Mo   -0.00102    0.00028   -3.10866
 50 Mo   -0.00040    0.00023    2.35055
 51 O     2.46198    0.00031   -0.42681
 52 O    -2.46158   -0.00021   -0.42642
 53 O    -0.00004    0.01733    2.37460
 54 O    -0.00025    0.01197   -3.01838
 55 Mo    0.00361   -0.02584    0.29050
 56 Mo   -0.00255   -0.07090   -0.24437
 57 O     2.61187    0.02253   -0.25224
 58 O    -2.61598    0.02393   -0.25735
 59 O    -0.00336   -0.03231    2.41502
 60 O    -0.00119   -0.03536    0.08513
 61 Mo    0.01519    0.22346   -0.02411
 62 Mo   -0.00876   -0.06400   -0.01273
 63 O    -0.02261    0.01314    0.01279
 64 O     0.02789    0.02697    0.00308
 65 O    -0.00324   -0.00443    0.00785
 66 O     0.00072    0.00310    0.01329
 67 Mo    0.02888    0.39441   -0.03536
 68 Mo    0.01233    0.17630    0.19121
 69 O    -0.02716   -0.36338    0.63360
 70 O     0.00458   -0.34900    0.55323
 71 O    -0.00474   -0.06612   -0.15385
 72 N     0.05109   -0.24048   -0.11727
 73 N    -0.07756    0.43238   -0.02766
 74 O     0.00351   -0.05832    0.08734
 75 H     0.02758   -0.24310    0.00940

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.464843    1.522213   24.536354    ( 0.0000,  0.0000,  0.0000)
  73 N      3.532659    1.049289   25.634229    ( 0.0000,  0.0000,  0.0000)
  74 O      3.386952    2.010450   26.746160    ( 0.0000,  0.0000,  0.0000)
  75 H      3.226973    2.892141   26.325879    ( 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  07:21:31  -3.41   +inf  -637.446870    3      1      
iter:   2  07:23:48  -3.13  -2.84  -638.274837    3      1      
iter:   3  07:26:04  -3.48  -2.16  -637.425315    3      1      
iter:   4  07:28:22  -4.01  -3.19  -637.428314    3      1      
iter:   5  07:30:39  -4.47  -3.31  -637.425333    3      1      
iter:   6  07:32:55  -4.68  -3.85  -637.424132    3      1      
iter:   7  07:35:12  -5.02  -3.99  -637.425219    2      1      
iter:   8  07:37:29  -5.02  -3.94  -637.423913    2      1      
iter:   9  07:39:46  -5.29  -4.22  -637.424059    2      1      
iter:  10  07:42:02  -5.45  -4.37  -637.423808    2      1      
iter:  11  07:44:20  -5.58  -4.19  -637.424206    3      1      
iter:  12  07:46:37  -5.99  -4.59  -637.424133    2      1      
iter:  13  07:48:53  -6.36  -4.85  -637.424232    2      1      
iter:  14  07:51:11  -6.49  -4.80  -637.423885    2      1      
iter:  15  07:53:28  -6.78  -4.48  -637.424177    2      1      
iter:  16  07:55:45  -7.10  -4.99  -637.424191    2      1      
iter:  17  07:58:02  -7.23  -5.07  -637.424164    2      1      
iter:  18  08:00:19  -7.55  -5.29  -637.424182    2      1      

Converged after 18 iterations.

Dipole moment: (-56.278282, -47.585736, -0.538593) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.052871
Potential:     -422.065010
External:        +0.000000
XC:            -441.732487
Entropy (-ST):   -1.306209
Local:          +12.973549
--------------------------
Free energy:   -638.077287
Extrapolated:  -637.424182

Fermi level: -5.37718

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.29035    0.06569
  0   319     -5.28838    0.06478
  0   320     -5.24789    0.04786
  0   321     -5.15737    0.02220

  1   318     -5.51810    0.35717
  1   319     -5.47780    0.32546
  1   320     -5.45663    0.30614
  1   321     -5.41123    0.25969



Forces in eV/Ang:
  0 O    -0.00052    0.00518    0.78284
  1 Mo    0.00101    0.00147   -3.09360
  2 Mo   -0.00026    0.00213    2.36555
  3 O     2.46994    0.00171   -0.42286
  4 O    -2.46927    0.00101   -0.42325
  5 O     0.00092    0.01154    2.39251
  6 O    -0.00031    0.00343   -3.05361
  7 Mo    0.00080   -0.17844    0.01253
  8 Mo   -0.00541    0.04830   -0.48378
  9 O     2.59435    0.02729   -0.18777
 10 O    -2.59510    0.03008   -0.19271
 11 O     0.00050   -0.00104    2.28932
 12 O     0.00141    0.03450    0.02006
 13 Mo    0.01737   -0.10233   -0.04077
 14 Mo   -0.01154    0.03724    0.02426
 15 O     0.02747    0.00588   -0.02315
 16 O    -0.01981    0.01104   -0.01490
 17 O     0.01224   -0.35336   -0.41467
 18 O     0.00696   -0.01924   -0.03005
 19 Mo   -0.00613    0.05474    0.14014
 20 Mo   -0.05683    0.29933    1.51206
 21 O    -0.12265   -0.12214   -0.28030
 22 O     0.10956   -0.09312   -0.22558
 23 O     0.01250    0.02611   -0.15507
 24 O     0.00184    0.00372    0.79050
 25 Mo   -0.00123   -0.03995   -3.10992
 26 Mo   -0.00000   -0.00277    2.36196
 27 O     2.47182   -0.00026   -0.42655
 28 O    -2.47193   -0.00120   -0.42652
 29 O     0.00027    0.03071    2.37036
 30 O    -0.00019   -0.01565   -3.01962
 31 Mo    0.00190    0.23400    0.09428
 32 Mo    0.00219   -0.02388   -0.41583
 33 O     2.62848   -0.01588   -0.23986
 34 O    -2.63135   -0.01379   -0.24323
 35 O    -0.00155    0.07250    2.22250
 36 O    -0.00069   -0.04227    0.12607
 37 Mo    0.01837    0.14196    0.18160
 38 Mo   -0.00983    0.00831   -0.04684
 39 O    -0.00792   -0.02880   -0.01612
 40 O     0.00163   -0.03802   -0.01496
 41 O    -0.02466   -0.22976    0.69222
 42 O    -0.00080   -0.02904    0.05000
 43 Mo    0.06069   -0.15802    0.05569
 44 Mo    0.03128    0.03126   -3.04982
 45 O    -0.21299    0.36422    0.10947
 46 O     0.12151    0.38992    0.06110
 47 O    -0.00005   -0.13273    0.11908
 48 O    -0.00118    0.00056    0.78866
 49 Mo   -0.00099    0.00035   -3.10757
 50 Mo   -0.00041    0.00023    2.35143
 51 O     2.46219    0.00033   -0.42658
 52 O    -2.46180   -0.00021   -0.42619
 53 O    -0.00006    0.01730    2.37450
 54 O    -0.00026    0.01199   -3.01826
 55 Mo    0.00363   -0.02582    0.29046
 56 Mo   -0.00256   -0.07085   -0.24426
 57 O     2.61174    0.02252   -0.25204
 58 O    -2.61586    0.02396   -0.25713
 59 O    -0.00336   -0.03229    2.41481
 60 O    -0.00129   -0.03511    0.08519
 61 Mo    0.01559    0.22352   -0.02487
 62 Mo   -0.00872   -0.06428   -0.01331
 63 O    -0.02267    0.01296    0.01269
 64 O     0.02794    0.02706    0.00289
 65 O    -0.00340   -0.00436    0.00711
 66 O     0.00074    0.00307    0.01357
 67 Mo    0.02889    0.39546   -0.03999
 68 Mo    0.01239    0.17580    0.19040
 69 O    -0.02612   -0.36368    0.63397
 70 O     0.00326   -0.34921    0.55368
 71 O    -0.00473   -0.06478   -0.15055
 72 N     0.04866   -0.13049   -0.19698
 73 N    -0.03793    0.27617    0.04918
 74 O    -0.01293   -0.03907    0.13156
 75 H     0.02219   -0.19908   -0.01829

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.462064    1.522135   24.533593    ( 0.0000,  0.0000,  0.0000)
  73 N      3.536178    1.058374   25.635099    ( 0.0000,  0.0000,  0.0000)
  74 O      3.384641    2.006060   26.746745    ( 0.0000,  0.0000,  0.0000)
  75 H      3.212340    2.886658   26.332905    ( 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  08:11:07  -3.08   +inf  -637.441280    3      1      
iter:   2  08:13:24  -3.22  -2.94  -637.929391    3      1      
iter:   3  08:15:40  -3.56  -2.27  -637.430607    3      1      
iter:   4  08:17:56  -3.98  -3.06  -637.429242    3      1      
iter:   5  08:20:13  -4.34  -3.41  -637.428295    3      1      
iter:   6  08:22:30  -4.51  -3.77  -637.426472    3      1      
iter:   7  08:24:47  -4.80  -3.85  -637.427961    2      1      
iter:   8  08:27:03  -4.80  -3.85  -637.426189    2      1      
iter:   9  08:29:20  -5.05  -4.03  -637.426267    2      1      
iter:  10  08:31:37  -5.26  -4.11  -637.426976    3      1      
iter:  11  08:33:54  -5.72  -4.33  -637.426361    2      1      
iter:  12  08:36:11  -5.99  -4.32  -637.426799    2      1      
iter:  13  08:38:29  -6.31  -4.59  -637.426607    2      1      
iter:  14  08:40:47  -6.51  -4.71  -637.426818    2      1      
iter:  15  08:43:03  -6.84  -4.58  -637.426540    2      1      
iter:  16  08:45:19  -7.09  -4.76  -637.426765    2      1      
iter:  17  08:47:41  -7.12  -4.81  -637.426612    2      1      
iter:  18  08:50:04  -7.43  -5.05  -637.426696    2      1      

Converged after 18 iterations.

Dipole moment: (-56.282046, -47.570226, -0.514576) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.342633
Potential:     -422.256654
External:        +0.000000
XC:            -441.833700
Entropy (-ST):   -1.306257
Local:          +12.974154
--------------------------
Free energy:   -638.079824
Extrapolated:  -637.426696

Fermi level: -5.35408

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.26729    0.06571
  0   319     -5.26537    0.06482
  0   320     -5.22474    0.04784
  0   321     -5.13440    0.02223

  1   318     -5.49499    0.35717
  1   319     -5.45470    0.32546
  1   320     -5.43372    0.30631
  1   321     -5.38801    0.25956



Forces in eV/Ang:
  0 O    -0.00050    0.00521    0.78198
  1 Mo    0.00108    0.00144   -3.09245
  2 Mo   -0.00028    0.00212    2.36576
  3 O     2.47010    0.00174   -0.42280
  4 O    -2.46938    0.00099   -0.42323
  5 O     0.00093    0.01157    2.39247
  6 O    -0.00031    0.00344   -3.05332
  7 Mo    0.00071   -0.17845    0.01236
  8 Mo   -0.00541    0.04842   -0.48384
  9 O     2.59434    0.02717   -0.18775
 10 O    -2.59498    0.03016   -0.19272
 11 O     0.00051   -0.00105    2.28936
 12 O     0.00153    0.03448    0.01993
 13 Mo    0.01773   -0.10382   -0.04029
 14 Mo   -0.01154    0.03725    0.02454
 15 O     0.02752    0.00572   -0.02332
 16 O    -0.01997    0.01116   -0.01497
 17 O     0.01424   -0.34820   -0.41783
 18 O     0.00686   -0.01921   -0.02993
 19 Mo   -0.00480    0.05365    0.13498
 20 Mo   -0.06556    0.29093    1.51008
 21 O    -0.12269   -0.12415   -0.28264
 22 O     0.10722   -0.09522   -0.22634
 23 O     0.01369    0.02734   -0.14911
 24 O     0.00195    0.00369    0.78971
 25 Mo   -0.00134   -0.04002   -3.10884
 26 Mo   -0.00000   -0.00276    2.36215
 27 O     2.47193   -0.00024   -0.42651
 28 O    -2.47207   -0.00122   -0.42648
 29 O     0.00028    0.03070    2.37035
 30 O    -0.00020   -0.01564   -3.01934
 31 Mo    0.00196    0.23395    0.09405
 32 Mo    0.00235   -0.02393   -0.41609
 33 O     2.62838   -0.01596   -0.23989
 34 O    -2.63138   -0.01362   -0.24323
 35 O    -0.00148    0.07253    2.22241
 36 O    -0.00071   -0.04207    0.12617
 37 Mo    0.01725    0.14046    0.18351
 38 Mo   -0.00977    0.00858   -0.04666
 39 O    -0.00775   -0.02863   -0.01645
 40 O     0.00155   -0.03797   -0.01518
 41 O    -0.02520   -0.22812    0.69146
 42 O    -0.00120   -0.02880    0.05055
 43 Mo    0.06221   -0.15733    0.05064
 44 Mo    0.02809    0.03089   -3.05017
 45 O    -0.21022    0.36517    0.11090
 46 O     0.11749    0.39634    0.05036
 47 O     0.00055   -0.13542    0.12346
 48 O    -0.00129    0.00055    0.78781
 49 Mo   -0.00097    0.00048   -3.10643
 50 Mo   -0.00042    0.00023    2.35162
 51 O     2.46232    0.00035   -0.42655
 52 O    -2.46192   -0.00024   -0.42615
 53 O    -0.00011    0.01724    2.37452
 54 O    -0.00027    0.01199   -3.01797
 55 Mo    0.00367   -0.02581    0.29022
 56 Mo   -0.00262   -0.07081   -0.24470
 57 O     2.61162    0.02248   -0.25201
 58 O    -2.61581    0.02401   -0.25710
 59 O    -0.00337   -0.03227    2.41464
 60 O    -0.00156   -0.03457    0.08553
 61 Mo    0.01646    0.22352   -0.02528
 62 Mo   -0.00870   -0.06450   -0.01317
 63 O    -0.02252    0.01259    0.01285
 64 O     0.02770    0.02723    0.00293
 65 O    -0.00355   -0.00395    0.00670
 66 O     0.00070    0.00325    0.01411
 67 Mo    0.02887    0.39681   -0.04843
 68 Mo    0.01334    0.17446    0.18865
 69 O    -0.02501   -0.36369    0.63422
 70 O     0.00162   -0.34941    0.55458
 71 O    -0.00441   -0.06342   -0.14776
 72 N     0.05605   -0.02592   -0.13628
 73 N     0.00166    0.08688    0.06516
 74 O    -0.02093   -0.02187    0.12059
 75 H     0.00609   -0.11161   -0.03635

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.459443    1.523052   24.531600    ( 0.0000,  0.0000,  0.0000)
  73 N      3.540122    1.065461   25.635458    ( 0.0000,  0.0000,  0.0000)
  74 O      3.382541    2.002040   26.747543    ( 0.0000,  0.0000,  0.0000)
  75 H      3.197491    2.881776   26.339304    ( 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  09:04:43  -3.20   +inf  -637.436190    3      1      
iter:   2  09:07:00  -3.31  -2.98  -637.866938    3      1      
iter:   3  09:09:18  -3.65  -2.30  -637.427510    3      1      
iter:   4  09:11:35  -4.10  -3.23  -637.428072    3      1      
iter:   5  09:13:51  -4.49  -3.56  -637.427953    3      1      
iter:   6  09:16:08  -4.67  -3.92  -637.426844    3      1      
iter:   7  09:18:25  -4.95  -3.95  -637.428101    2      1      
iter:   8  09:20:42  -4.96  -3.94  -637.426578    2      1      
iter:   9  09:23:00  -5.26  -4.07  -637.426773    2      1      
iter:  10  09:25:17  -5.52  -4.23  -637.426974    2      1      
iter:  11  09:27:34  -5.81  -4.61  -637.427027    2      1      
iter:  12  09:29:50  -6.24  -4.65  -637.427037    2      1      
iter:  13  09:32:07  -6.52  -4.73  -637.427187    2      1      
iter:  14  09:34:25  -6.73  -4.68  -637.426731    2      1      
iter:  15  09:36:42  -6.95  -4.40  -637.427036    2      1      
iter:  16  09:38:59  -7.16  -4.99  -637.427119    2      1      
iter:  17  09:41:16  -7.26  -4.98  -637.427028    2      1      
iter:  18  09:43:33  -7.63  -5.11  -637.427068    2      1      

Converged after 18 iterations.

Dipole moment: (-56.285940, -47.558007, -0.496736) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.524365
Potential:     -422.371429
External:        +0.000000
XC:            -441.901001
Entropy (-ST):   -1.306399
Local:          +12.974197
--------------------------
Free energy:   -638.080267
Extrapolated:  -637.427068

Fermi level: -5.33713

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.25050    0.06578
  0   319     -5.24851    0.06487
  0   320     -5.20782    0.04785
  0   321     -5.11752    0.02224

  1   318     -5.47805    0.35717
  1   319     -5.43795    0.32563
  1   320     -5.41686    0.30640
  1   321     -5.37103    0.25953



Forces in eV/Ang:
  0 O    -0.00048    0.00522    0.78113
  1 Mo    0.00115    0.00139   -3.09303
  2 Mo   -0.00030    0.00212    2.36470
  3 O     2.47016    0.00176   -0.42327
  4 O    -2.46940    0.00097   -0.42373
  5 O     0.00095    0.01157    2.39224
  6 O    -0.00030    0.00345   -3.05379
  7 Mo    0.00062   -0.17846    0.01229
  8 Mo   -0.00540    0.04854   -0.48384
  9 O     2.59468    0.02705   -0.18780
 10 O    -2.59522    0.03023   -0.19280
 11 O     0.00051   -0.00105    2.28959
 12 O     0.00164    0.03441    0.01985
 13 Mo    0.01811   -0.10490   -0.03952
 14 Mo   -0.01156    0.03732    0.02516
 15 O     0.02770    0.00559   -0.02322
 16 O    -0.02028    0.01126   -0.01478
 17 O     0.01626   -0.34520   -0.42049
 18 O     0.00678   -0.01923   -0.02913
 19 Mo   -0.00362    0.05332    0.13335
 20 Mo   -0.07380    0.28730    1.50898
 21 O    -0.12358   -0.12551   -0.28277
 22 O     0.10572   -0.09672   -0.22520
 23 O     0.01459    0.02805   -0.14518
 24 O     0.00207    0.00368    0.78890
 25 Mo   -0.00144   -0.04006   -3.10946
 26 Mo   -0.00000   -0.00274    2.36108
 27 O     2.47195   -0.00021   -0.42700
 28 O    -2.47211   -0.00125   -0.42696
 29 O     0.00028    0.03070    2.37015
 30 O    -0.00021   -0.01563   -3.01981
 31 Mo    0.00201    0.23390    0.09393
 32 Mo    0.00253   -0.02394   -0.41624
 33 O     2.62863   -0.01603   -0.24000
 34 O    -2.63174   -0.01345   -0.24332
 35 O    -0.00141    0.07256    2.22273
 36 O    -0.00074   -0.04185    0.12618
 37 Mo    0.01626    0.13955    0.18531
 38 Mo   -0.00972    0.00881   -0.04626
 39 O    -0.00755   -0.02848   -0.01647
 40 O     0.00141   -0.03795   -0.01508
 41 O    -0.02579   -0.22733    0.69182
 42 O    -0.00158   -0.02851    0.05083
 43 Mo    0.06348   -0.15788    0.04864
 44 Mo    0.02504    0.03102   -3.04903
 45 O    -0.20756    0.36577    0.11304
 46 O     0.11361    0.40215    0.04076
 47 O     0.00103   -0.13719    0.12704
 48 O    -0.00140    0.00054    0.78696
 49 Mo   -0.00095    0.00057   -3.10699
 50 Mo   -0.00043    0.00022    2.35055
 51 O     2.46234    0.00037   -0.42704
 52 O    -2.46194   -0.00026   -0.42663
 53 O    -0.00015    0.01719    2.37433
 54 O    -0.00028    0.01199   -3.01842
 55 Mo    0.00371   -0.02581    0.29013
 56 Mo   -0.00267   -0.07081   -0.24497
 57 O     2.61185    0.02242   -0.25207
 58 O    -2.61610    0.02405   -0.25715
 59 O    -0.00338   -0.03228    2.41489
 60 O    -0.00176   -0.03436    0.08572
 61 Mo    0.01730    0.22353   -0.02505
 62 Mo   -0.00870   -0.06477   -0.01282
 63 O    -0.02238    0.01222    0.01318
 64 O     0.02748    0.02740    0.00316
 65 O    -0.00371   -0.00367    0.00715
 66 O     0.00068    0.00333    0.01462
 67 Mo    0.02874    0.39795   -0.05272
 68 Mo    0.01431    0.17332    0.18808
 69 O    -0.02521   -0.36359    0.63554
 70 O     0.00132   -0.34950    0.55654
 71 O    -0.00414   -0.06249   -0.14511
 72 N     0.06107    0.03869   -0.09420
 73 N     0.01968   -0.07329    0.07419
 74 O    -0.02288   -0.00053    0.11635
 75 H     0.00031   -0.06116   -0.04401

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.456901    1.523545   24.528865    ( 0.0000,  0.0000,  0.0000)
  73 N      3.544050    1.072135   25.635699    ( 0.0000,  0.0000,  0.0000)
  74 O      3.381876    1.997528   26.747829    ( 0.0000,  0.0000,  0.0000)
  75 H      3.182546    2.875371   26.344218    ( 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  10:00:50  -3.19   +inf  -637.425831    3      1      
iter:   2  10:03:08  -3.72  -3.38  -637.501989    3      1      
iter:   3  10:05:26  -4.02  -2.72  -637.425403    3      1      
iter:   4  10:07:45  -4.29  -3.45  -637.427556    3      1      
iter:   5  10:10:04  -4.51  -3.76  -637.426447    3      1      
iter:   6  10:12:22  -4.87  -3.71  -637.426082    3      1      
iter:   7  10:14:40  -5.07  -3.92  -637.426947    2      1      
iter:   8  10:16:56  -5.05  -3.98  -637.425447    2      1      
iter:   9  10:19:14  -5.44  -3.98  -637.425885    2      1      
iter:  10  10:21:30  -5.72  -4.27  -637.425961    2      1      
iter:  11  10:23:47  -5.73  -4.53  -637.426092    2      1      
iter:  12  10:26:04  -6.22  -4.60  -637.426052    2      1      
iter:  13  10:28:23  -6.49  -4.60  -637.426242    2      1      
iter:  14  10:30:39  -6.69  -4.64  -637.425614    2      1      
iter:  15  10:32:56  -6.91  -4.23  -637.426118    2      1      
iter:  16  10:35:12  -7.22  -5.06  -637.426183    2      1      
iter:  17  10:37:29  -7.41  -4.92  -637.426013    2      1      

Converged after 17 iterations.

Dipole moment: (-56.290378, -47.548092, -0.477317) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.661908
Potential:     -422.447119
External:        +0.000000
XC:            -441.963039
Entropy (-ST):   -1.306662
Local:          +12.975570
--------------------------
Free energy:   -638.079344
Extrapolated:  -637.426013

Fermi level: -5.31811

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.23125    0.06568
  0   319     -5.22962    0.06492
  0   320     -5.18923    0.04801
  0   321     -5.09864    0.02227

  1   318     -5.45881    0.35702
  1   319     -5.41907    0.32575
  1   320     -5.39787    0.30642
  1   321     -5.35216    0.25969



Forces in eV/Ang:
  0 O    -0.00046    0.00522    0.77984
  1 Mo    0.00122    0.00136   -3.09163
  2 Mo   -0.00032    0.00210    2.36564
  3 O     2.47114    0.00178   -0.42295
  4 O    -2.47034    0.00094   -0.42345
  5 O     0.00095    0.01157    2.39278
  6 O    -0.00029    0.00343   -3.05276
  7 Mo    0.00054   -0.17842    0.01315
  8 Mo   -0.00538    0.04859   -0.48269
  9 O     2.59474    0.02693   -0.18735
 10 O    -2.59518    0.03030   -0.19237
 11 O     0.00052   -0.00110    2.28966
 12 O     0.00175    0.03436    0.01996
 13 Mo    0.01844   -0.10571   -0.03926
 14 Mo   -0.01156    0.03734    0.02518
 15 O     0.02753    0.00544   -0.02351
 16 O    -0.02022    0.01132   -0.01499
 17 O     0.01827   -0.34202   -0.42652
 18 O     0.00669   -0.01926   -0.02948
 19 Mo   -0.00262    0.05237    0.13118
 20 Mo   -0.08147    0.28120    1.50908
 21 O    -0.12420   -0.12749   -0.28334
 22 O     0.10382   -0.09927   -0.22521
 23 O     0.01503    0.02886   -0.14025
 24 O     0.00219    0.00366    0.78767
 25 Mo   -0.00155   -0.04010   -3.10810
 26 Mo   -0.00000   -0.00271    2.36198
 27 O     2.47290   -0.00019   -0.42670
 28 O    -2.47308   -0.00128   -0.42666
 29 O     0.00029    0.03071    2.37073
 30 O    -0.00023   -0.01568   -3.01877
 31 Mo    0.00207    0.23379    0.09476
 32 Mo    0.00269   -0.02399   -0.41535
 33 O     2.62859   -0.01612   -0.23958
 34 O    -2.63183   -0.01330   -0.24287
 35 O    -0.00135    0.07256    2.22272
 36 O    -0.00082   -0.04173    0.12631
 37 Mo    0.01520    0.13839    0.18656
 38 Mo   -0.00965    0.00905   -0.04592
 39 O    -0.00768   -0.02830   -0.01694
 40 O     0.00162   -0.03793   -0.01539
 41 O    -0.02645   -0.22627    0.69115
 42 O    -0.00194   -0.02825    0.05061
 43 Mo    0.06434   -0.15756    0.04607
 44 Mo    0.02246    0.03133   -3.04792
 45 O    -0.20459    0.36680    0.11502
 46 O     0.10919    0.40883    0.03095
 47 O     0.00126   -0.13905    0.13140
 48 O    -0.00151    0.00055    0.78567
 49 Mo   -0.00093    0.00067   -3.10557
 50 Mo   -0.00045    0.00021    2.35145
 51 O     2.46330    0.00040   -0.42675
 52 O    -2.46290   -0.00027   -0.42633
 53 O    -0.00019    0.01715    2.37493
 54 O    -0.00029    0.01207   -3.01737
 55 Mo    0.00376   -0.02577    0.29091
 56 Mo   -0.00273   -0.07074   -0.24422
 57 O     2.61179    0.02239   -0.25162
 58 O    -2.61611    0.02413   -0.25670
 59 O    -0.00339   -0.03223    2.41482
 60 O    -0.00194   -0.03402    0.08596
 61 Mo    0.01813    0.22342   -0.02538
 62 Mo   -0.00870   -0.06494   -0.01249
 63 O    -0.02267    0.01192    0.01303
 64 O     0.02768    0.02763    0.00290
 65 O    -0.00387   -0.00339    0.00673
 66 O     0.00067    0.00335    0.01449
 67 Mo    0.02849    0.39919   -0.05734
 68 Mo    0.01526    0.17252    0.18808
 69 O    -0.02494   -0.36342    0.63677
 70 O     0.00053   -0.34947    0.55837
 71 O    -0.00399   -0.06161   -0.14187
 72 N     0.06055    0.09081   -0.01963
 73 N     0.02059   -0.25923    0.01942
 74 O    -0.02074    0.03056    0.10671
 75 H    -0.01049   -0.00454   -0.04564

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.455719    1.524313   24.525999    ( 0.0000,  0.0000,  0.0000)
  73 N      3.547868    1.077754   25.634855    ( 0.0000,  0.0000,  0.0000)
  74 O      3.381095    1.994437   26.750982    ( 0.0000,  0.0000,  0.0000)
  75 H      3.167614    2.867227   26.347552    ( 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  10:54:38  -3.31   +inf  -637.453007    2      1      
iter:   2  10:56:55  -3.32  -2.95  -637.910040    3      1      
iter:   3  10:59:12  -3.65  -2.22  -637.424475    3      1      
iter:   4  11:01:29  -4.28  -3.83  -637.424413    2      1      
iter:   5  11:03:46  -4.54  -3.89  -637.425058    3      1      
iter:   6  11:06:03  -4.87  -3.88  -637.424160    2      1      
iter:   7  11:08:19  -4.97  -4.06  -637.425114    3      1      
iter:   8  11:10:36  -5.33  -4.03  -637.423586    2      1      
iter:   9  11:12:54  -5.50  -3.92  -637.424101    2      1      
iter:  10  11:15:12  -5.69  -4.33  -637.424212    2      1      
iter:  11  11:17:28  -6.04  -4.57  -637.424026    2      1      
iter:  12  11:19:46  -6.23  -4.40  -637.424376    2      1      
iter:  13  11:22:03  -6.73  -4.76  -637.424285    2      1      
iter:  14  11:24:19  -6.84  -4.84  -637.424307    2      1      
iter:  15  11:26:37  -7.04  -4.70  -637.424413    2      1      
iter:  16  11:28:54  -7.33  -4.90  -637.424352    2      1      
iter:  17  11:31:11  -7.60  -5.14  -637.424328    2      1      

Converged after 17 iterations.

Dipole moment: (-56.294470, -47.539072, -0.466626) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.796001
Potential:     -422.539356
External:        +0.000000
XC:            -442.003740
Entropy (-ST):   -1.306583
Local:          +12.976058
--------------------------
Free energy:   -638.077620
Extrapolated:  -637.424328

Fermi level: -5.30817

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.22148    0.06575
  0   319     -5.21968    0.06492
  0   320     -5.17898    0.04789
  0   321     -5.08871    0.02227

  1   318     -5.44894    0.35707
  1   319     -5.40903    0.32566
  1   320     -5.38816    0.30664
  1   321     -5.34197    0.25942



Forces in eV/Ang:
  0 O    -0.00045    0.00525    0.77962
  1 Mo    0.00130    0.00131   -3.09197
  2 Mo   -0.00033    0.00211    2.36459
  3 O     2.47067    0.00181   -0.42323
  4 O    -2.46984    0.00093   -0.42376
  5 O     0.00098    0.01161    2.39244
  6 O    -0.00028    0.00346   -3.05326
  7 Mo    0.00047   -0.17843    0.01270
  8 Mo   -0.00542    0.04867   -0.48280
  9 O     2.59467    0.02683   -0.18726
 10 O    -2.59500    0.03040   -0.19230
 11 O     0.00052   -0.00109    2.28974
 12 O     0.00184    0.03432    0.01952
 13 Mo    0.01896   -0.10666   -0.03899
 14 Mo   -0.01157    0.03740    0.02552
 15 O     0.02773    0.00530   -0.02343
 16 O    -0.02054    0.01135   -0.01486
 17 O     0.01941   -0.33852   -0.43308
 18 O     0.00663   -0.01927   -0.02895
 19 Mo   -0.00202    0.05198    0.12933
 20 Mo   -0.08650    0.27758    1.49502
 21 O    -0.12443   -0.12906   -0.28409
 22 O     0.10234   -0.10042   -0.22402
 23 O     0.01583    0.02916   -0.13751
 24 O     0.00230    0.00364    0.78749
 25 Mo   -0.00166   -0.04014   -3.10852
 26 Mo   -0.00000   -0.00271    2.36091
 27 O     2.47239   -0.00017   -0.42700
 28 O    -2.47259   -0.00131   -0.42696
 29 O     0.00029    0.03068    2.37040
 30 O    -0.00024   -0.01561   -3.01927
 31 Mo    0.00211    0.23377    0.09431
 32 Mo    0.00287   -0.02401   -0.41554
 33 O     2.62842   -0.01619   -0.23952
 34 O    -2.63178   -0.01317   -0.24280
 35 O    -0.00128    0.07258    2.22295
 36 O    -0.00085   -0.04154    0.12620
 37 Mo    0.01441    0.13683    0.18808
 38 Mo   -0.00959    0.00921   -0.04617
 39 O    -0.00744   -0.02808   -0.01697
 40 O     0.00141   -0.03778   -0.01535
 41 O    -0.02708   -0.22542    0.69127
 42 O    -0.00218   -0.02805    0.05076
 43 Mo    0.06454   -0.15751    0.04320
 44 Mo    0.02059    0.03273   -3.05010
 45 O    -0.20078    0.36806    0.11587
 46 O     0.10515    0.41427    0.02303
 47 O     0.00174   -0.14078    0.13365
 48 O    -0.00161    0.00055    0.78544
 49 Mo   -0.00092    0.00078   -3.10592
 50 Mo   -0.00046    0.00021    2.35038
 51 O     2.46280    0.00042   -0.42705
 52 O    -2.46240   -0.00030   -0.42662
 53 O    -0.00022    0.01711    2.37465
 54 O    -0.00029    0.01201   -3.01785
 55 Mo    0.00379   -0.02578    0.29052
 56 Mo   -0.00278   -0.07073   -0.24458
 57 O     2.61163    0.02234   -0.25150
 58 O    -2.61601    0.02417   -0.25658
 59 O    -0.00341   -0.03225    2.41496
 60 O    -0.00216   -0.03379    0.08612
 61 Mo    0.01888    0.22346   -0.02587
 62 Mo   -0.00867   -0.06514   -0.01297
 63 O    -0.02228    0.01155    0.01342
 64 O     0.02718    0.02775    0.00319
 65 O    -0.00401   -0.00286    0.00614
 66 O     0.00067    0.00354    0.01508
 67 Mo    0.02825    0.40037   -0.06109
 68 Mo    0.01645    0.17127    0.18868
 69 O    -0.02455   -0.36342    0.63721
 70 O    -0.00034   -0.34970    0.55933
 71 O    -0.00385   -0.06053   -0.14050
 72 N     0.04174    0.13044    0.07066
 73 N     0.04495   -0.37139   -0.01090
 74 O    -0.02004    0.01615    0.04877
 75 H    -0.02916    0.08305   -0.03437

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.454293    1.526010   24.524267    ( 0.0000,  0.0000,  0.0000)
  73 N      3.552167    1.081286   25.633886    ( 0.0000,  0.0000,  0.0000)
  74 O      3.380243    1.991418   26.753394    ( 0.0000,  0.0000,  0.0000)
  75 H      3.152277    2.860646   26.350999    ( 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  11:48:26  -3.40   +inf  -637.424413    3      1      
iter:   2  11:50:42  -4.08  -3.69  -637.423886    3      1      
iter:   3  11:52:58  -4.45  -3.17  -637.425302    3      1      
iter:   4  11:55:15  -4.77  -3.62  -637.423111    3      1      
iter:   5  11:57:31  -4.95  -4.16  -637.423055    2      1      
iter:   6  11:59:48  -4.92  -4.33  -637.422619    2      1      
iter:   7  12:02:06  -5.38  -4.20  -637.422957    2      1      
iter:   8  12:04:22  -5.52  -4.72  -637.422849    2      1      
iter:   9  12:06:39  -5.80  -4.66  -637.423017    2      1      
iter:  10  12:09:06  -6.13  -4.85  -637.422977    2      1      
iter:  11  12:11:22  -6.39  -4.91  -637.422826    2      1      
iter:  12  12:13:41  -6.59  -4.64  -637.423052    2      1      
iter:  13  12:15:59  -6.87  -4.83  -637.422859    2      1      
iter:  14  12:18:18  -7.15  -4.86  -637.422950    2      1      
iter:  15  12:20:36  -7.45  -5.34  -637.422940    2      1      

Converged after 15 iterations.

Dipole moment: (-56.298278, -47.532606, -0.460948) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.841682
Potential:     -422.572366
External:        +0.000000
XC:            -442.014779
Entropy (-ST):   -1.306666
Local:          +12.975856
--------------------------
Free energy:   -638.076273
Extrapolated:  -637.422940

Fermi level: -5.30252

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.21577    0.06573
  0   319     -5.21409    0.06495
  0   320     -5.17338    0.04791
  0   321     -5.08308    0.02228

  1   318     -5.44315    0.35696
  1   319     -5.40337    0.32565
  1   320     -5.38254    0.30667
  1   321     -5.33634    0.25944



Forces in eV/Ang:
  0 O    -0.00045    0.00525    0.77972
  1 Mo    0.00136    0.00127   -3.09092
  2 Mo   -0.00034    0.00211    2.36546
  3 O     2.47097    0.00183   -0.42303
  4 O    -2.47010    0.00091   -0.42360
  5 O     0.00099    0.01164    2.39236
  6 O    -0.00028    0.00347   -3.05284
  7 Mo    0.00040   -0.17841    0.01260
  8 Mo   -0.00543    0.04867   -0.48298
  9 O     2.59468    0.02673   -0.18770
 10 O    -2.59491    0.03046   -0.19276
 11 O     0.00052   -0.00110    2.28941
 12 O     0.00190    0.03432    0.01925
 13 Mo    0.01942   -0.10673   -0.03851
 14 Mo   -0.01157    0.03741    0.02616
 15 O     0.02776    0.00524   -0.02359
 16 O    -0.02069    0.01147   -0.01495
 17 O     0.02086   -0.33755   -0.43882
 18 O     0.00657   -0.01936   -0.02863
 19 Mo   -0.00091    0.05147    0.12654
 20 Mo   -0.09307    0.27957    1.48644
 21 O    -0.12558   -0.12953   -0.28493
 22 O     0.10170   -0.10035   -0.22280
 23 O     0.01740    0.02967   -0.13705
 24 O     0.00240    0.00362    0.78760
 25 Mo   -0.00174   -0.04013   -3.10746
 26 Mo   -0.00001   -0.00271    2.36176
 27 O     2.47266   -0.00016   -0.42682
 28 O    -2.47288   -0.00133   -0.42678
 29 O     0.00030    0.03067    2.37037
 30 O    -0.00025   -0.01566   -3.01885
 31 Mo    0.00215    0.23373    0.09417
 32 Mo    0.00303   -0.02403   -0.41586
 33 O     2.62830   -0.01625   -0.23999
 34 O    -2.63175   -0.01305   -0.24325
 35 O    -0.00122    0.07261    2.22262
 36 O    -0.00082   -0.04140    0.12597
 37 Mo    0.01371    0.13608    0.18932
 38 Mo   -0.00954    0.00930   -0.04535
 39 O    -0.00733   -0.02809   -0.01725
 40 O     0.00134   -0.03782   -0.01554
 41 O    -0.02746   -0.22518    0.69182
 42 O    -0.00247   -0.02786    0.05066
 43 Mo    0.06531   -0.15723    0.04036
 44 Mo    0.01839    0.03188   -3.05246
 45 O    -0.19793    0.36834    0.11640
 46 O     0.10212    0.41795    0.01511
 47 O     0.00260   -0.14143    0.13399
 48 O    -0.00169    0.00056    0.78552
 49 Mo   -0.00091    0.00081   -3.10482
 50 Mo   -0.00046    0.00021    2.35123
 51 O     2.46308    0.00044   -0.42689
 52 O    -2.46267   -0.00032   -0.42645
 53 O    -0.00026    0.01711    2.37462
 54 O    -0.00030    0.01205   -3.01743
 55 Mo    0.00383   -0.02578    0.29036
 56 Mo   -0.00284   -0.07072   -0.24499
 57 O     2.61149    0.02229   -0.25192
 58 O    -2.61594    0.02420   -0.25702
 59 O    -0.00342   -0.03227    2.41467
 60 O    -0.00239   -0.03373    0.08605
 61 Mo    0.01957    0.22341   -0.02546
 62 Mo   -0.00864   -0.06516   -0.01239
 63 O    -0.02229    0.01130    0.01333
 64 O     0.02709    0.02794    0.00303
 65 O    -0.00417   -0.00255    0.00648
 66 O     0.00063    0.00366    0.01518
 67 Mo    0.02818    0.40057   -0.06504
 68 Mo    0.01739    0.17064    0.18680
 69 O    -0.02457   -0.36334    0.63667
 70 O    -0.00071   -0.34981    0.55937
 71 O    -0.00352   -0.06013   -0.14090
 72 N     0.03267    0.14424    0.13910
 73 N     0.06784   -0.41301   -0.03068
 74 O    -0.04054    0.02494    0.00365
 75 H    -0.03209    0.10598   -0.01982

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.453434    1.527806   24.523269    ( 0.0000,  0.0000,  0.0000)
  73 N      3.557000    1.083442   25.632609    ( 0.0000,  0.0000,  0.0000)
  74 O      3.378528    1.988744   26.755782    ( 0.0000,  0.0000,  0.0000)
  75 H      3.136654    2.854254   26.354412    ( 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  12:42:07  -3.42   +inf  -637.428442    3      1      
iter:   2  12:44:24  -3.91  -3.38  -637.469333    3      1      
iter:   3  12:46:41  -4.26  -2.68  -637.422860    3      1      
iter:   4  12:48:58  -4.67  -3.90  -637.422818    2      1      
iter:   5  12:51:16  -4.89  -4.09  -637.421983    3      1      
iter:   6  12:53:34  -4.94  -4.07  -637.422098    3      1      
iter:   7  12:55:50  -5.22  -4.33  -637.422101    2      1      
iter:   8  12:58:07  -5.47  -4.43  -637.422604    2      1      
iter:   9  13:00:25  -5.79  -4.42  -637.422351    2      1      
iter:  10  13:02:42  -6.15  -4.66  -637.422108    2      1      
iter:  11  13:05:00  -6.39  -4.47  -637.422376    2      1      
iter:  12  13:07:18  -6.67  -4.76  -637.422172    2      1      
iter:  13  13:09:36  -7.02  -4.79  -637.422197    2      1      
iter:  14  13:11:54  -7.16  -4.83  -637.422260    2      1      
iter:  15  13:14:13  -7.56  -5.13  -637.422212    2      1      

Converged after 15 iterations.

Dipole moment: (-56.302059, -47.527913, -0.460065) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.845630
Potential:     -422.574780
External:        +0.000000
XC:            -442.016086
Entropy (-ST):   -1.306787
Local:          +12.976417
--------------------------
Free energy:   -638.075605
Extrapolated:  -637.422212

Fermi level: -5.30165

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.21483    0.06570
  0   319     -5.21324    0.06496
  0   320     -5.17268    0.04798
  0   321     -5.08219    0.02227

  1   318     -5.44208    0.35683
  1   319     -5.40261    0.32575
  1   320     -5.38164    0.30665
  1   321     -5.33553    0.25951



Forces in eV/Ang:
  0 O    -0.00044    0.00524    0.77927
  1 Mo    0.00144    0.00120   -3.09116
  2 Mo   -0.00036    0.00210    2.36517
  3 O     2.47126    0.00182   -0.42307
  4 O    -2.47036    0.00086   -0.42366
  5 O     0.00101    0.01163    2.39265
  6 O    -0.00027    0.00348   -3.05265
  7 Mo    0.00032   -0.17841    0.01319
  8 Mo   -0.00547    0.04864   -0.48211
  9 O     2.59484    0.02665   -0.18725
 10 O    -2.59495    0.03056   -0.19233
 11 O     0.00052   -0.00111    2.28945
 12 O     0.00193    0.03421    0.01898
 13 Mo    0.02008   -0.10661   -0.03842
 14 Mo   -0.01158    0.03743    0.02642
 15 O     0.02761    0.00524   -0.02348
 16 O    -0.02068    0.01155   -0.01485
 17 O     0.02209   -0.33769   -0.44361
 18 O     0.00653   -0.01948   -0.02872
 19 Mo   -0.00080    0.05112    0.12714
 20 Mo   -0.09768    0.28311    1.48050
 21 O    -0.12684   -0.12965   -0.28410
 22 O     0.10171   -0.09991   -0.21991
 23 O     0.01759    0.02977   -0.13694
 24 O     0.00251    0.00362    0.78712
 25 Mo   -0.00184   -0.04007   -3.10771
 26 Mo   -0.00001   -0.00267    2.36144
 27 O     2.47294   -0.00011   -0.42687
 28 O    -2.47318   -0.00133   -0.42682
 29 O     0.00030    0.03066    2.37066
 30 O    -0.00025   -0.01568   -3.01864
 31 Mo    0.00219    0.23369    0.09474
 32 Mo    0.00321   -0.02405   -0.41507
 33 O     2.62836   -0.01635   -0.23958
 34 O    -2.63190   -0.01297   -0.24281
 35 O    -0.00117    0.07262    2.22273
 36 O    -0.00084   -0.04125    0.12570
 37 Mo    0.01311    0.13562    0.18980
 38 Mo   -0.00945    0.00943   -0.04495
 39 O    -0.00741   -0.02812   -0.01728
 40 O     0.00145   -0.03790   -0.01549
 41 O    -0.02801   -0.22551    0.69258
 42 O    -0.00270   -0.02767    0.05002
 43 Mo    0.06492   -0.15726    0.04049
 44 Mo    0.01692    0.03227   -3.05220
 45 O    -0.19486    0.36790    0.11851
 46 O     0.09918    0.42109    0.00878
 47 O     0.00276   -0.14145    0.13450
 48 O    -0.00178    0.00057    0.78504
 49 Mo   -0.00091    0.00082   -3.10505
 50 Mo   -0.00048    0.00018    2.35089
 51 O     2.46332    0.00047   -0.42695
 52 O    -2.46290   -0.00033   -0.42650
 53 O    -0.00029    0.01712    2.37492
 54 O    -0.00031    0.01207   -3.01722
 55 Mo    0.00387   -0.02575    0.29095
 56 Mo   -0.00290   -0.07066   -0.24427
 57 O     2.61157    0.02225   -0.25147
 58 O    -2.61611    0.02426   -0.25658
 59 O    -0.00343   -0.03228    2.41482
 60 O    -0.00257   -0.03390    0.08592
 61 Mo    0.02023    0.22330   -0.02511
 62 Mo   -0.00861   -0.06525   -0.01223
 63 O    -0.02246    0.01110    0.01334
 64 O     0.02711    0.02820    0.00294
 65 O    -0.00437   -0.00238    0.00663
 66 O     0.00073    0.00365    0.01484
 67 Mo    0.02775    0.40066   -0.06438
 68 Mo    0.01861    0.17020    0.18740
 69 O    -0.02533   -0.36320    0.63708
 70 O    -0.00038   -0.34983    0.56025
 71 O    -0.00346   -0.06016   -0.14073
 72 N     0.03432    0.15572    0.17875
 73 N     0.10795   -0.42803   -0.02124
 74 O    -0.05334    0.02039   -0.02348
 75 H    -0.04040    0.13218   -0.01144

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.455329    1.528876   24.522947    ( 0.0000,  0.0000,  0.0000)
  73 N      3.563566    1.081489   25.630650    ( 0.0000,  0.0000,  0.0000)
  74 O      3.377195    1.986063   26.758568    ( 0.0000,  0.0000,  0.0000)
  75 H      3.120801    2.844839   26.353880    ( 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  13:35:31  -3.28   +inf  -637.461294    3      1      
iter:   2  13:37:49  -3.21  -2.89  -638.088117    3      1      
iter:   3  13:40:07  -3.57  -2.16  -637.428217    3      1      
iter:   4  13:42:25  -4.11  -3.31  -637.426354    3      1      
iter:   5  13:44:43  -4.54  -3.64  -637.423785    3      1      
iter:   6  13:47:00  -4.74  -4.10  -637.422961    3      1      
iter:   7  13:49:19  -5.02  -4.01  -637.422813    2      1      
iter:   8  13:51:38  -4.98  -4.08  -637.424067    2      1      
iter:   9  13:53:57  -5.43  -4.01  -637.422942    2      1      
iter:  10  13:56:15  -5.64  -4.29  -637.423622    2      1      
iter:  11  13:58:33  -5.81  -4.26  -637.423081    2      1      
iter:  12  14:00:49  -6.36  -4.65  -637.423136    2      1      
iter:  13  14:03:06  -6.67  -4.77  -637.423087    2      1      
iter:  14  14:05:22  -6.77  -4.78  -637.423263    2      1      
iter:  15  14:07:39  -7.01  -4.85  -637.423021    2      1      
iter:  16  14:09:56  -7.31  -4.71  -637.423123    2      1      
iter:  17  14:12:15  -7.78  -5.06  -637.423117    2      1      

Converged after 17 iterations.

Dipole moment: (-56.305931, -47.530383, -0.469211) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.800656
Potential:     -422.554477
External:        +0.000000
XC:            -441.992236
Entropy (-ST):   -1.306717
Local:          +12.976299
--------------------------
Free energy:   -638.076475
Extrapolated:  -637.423117

Fermi level: -5.31046

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.22363    0.06569
  0   319     -5.22201    0.06494
  0   320     -5.18145    0.04796
  0   321     -5.09091    0.02226

  1   318     -5.45074    0.35672
  1   319     -5.41137    0.32570
  1   320     -5.39044    0.30664
  1   321     -5.34436    0.25953



Forces in eV/Ang:
  0 O    -0.00046    0.00525    0.77984
  1 Mo    0.00152    0.00114   -3.09154
  2 Mo   -0.00036    0.00212    2.36519
  3 O     2.47122    0.00188   -0.42308
  4 O    -2.47030    0.00088   -0.42370
  5 O     0.00103    0.01164    2.39238
  6 O    -0.00026    0.00349   -3.05286
  7 Mo    0.00024   -0.17842    0.01327
  8 Mo   -0.00558    0.04856   -0.48174
  9 O     2.59490    0.02655   -0.18740
 10 O    -2.59487    0.03066   -0.19249
 11 O     0.00052   -0.00110    2.28948
 12 O     0.00194    0.03411    0.01872
 13 Mo    0.02117   -0.10600   -0.03880
 14 Mo   -0.01158    0.03751    0.02629
 15 O     0.02772    0.00536   -0.02354
 16 O    -0.02095    0.01163   -0.01496
 17 O     0.02188   -0.33921   -0.44872
 18 O     0.00655   -0.01965   -0.02866
 19 Mo   -0.00189    0.05090    0.12962
 20 Mo   -0.09723    0.28950    1.47481
 21 O    -0.12694   -0.13064   -0.28494
 22 O     0.10267   -0.09799   -0.21553
 23 O     0.01810    0.02944   -0.13897
 24 O     0.00263    0.00360    0.78765
 25 Mo   -0.00192   -0.03999   -3.10807
 26 Mo   -0.00001   -0.00268    2.36148
 27 O     2.47286   -0.00011   -0.42690
 28 O    -2.47313   -0.00137   -0.42684
 29 O     0.00030    0.03065    2.37044
 30 O    -0.00026   -0.01568   -3.01882
 31 Mo    0.00222    0.23372    0.09486
 32 Mo    0.00343   -0.02408   -0.41478
 33 O     2.62827   -0.01642   -0.23974
 34 O    -2.63189   -0.01290   -0.24294
 35 O    -0.00112    0.07260    2.22284
 36 O    -0.00091   -0.04136    0.12547
 37 Mo    0.01308    0.13565    0.18929
 38 Mo   -0.00934    0.00948   -0.04504
 39 O    -0.00729   -0.02826   -0.01740
 40 O     0.00127   -0.03793   -0.01561
 41 O    -0.02884   -0.22645    0.69392
 42 O    -0.00269   -0.02736    0.04973
 43 Mo    0.06258   -0.15703    0.04233
 44 Mo    0.01711    0.03334   -3.05348
 45 O    -0.19135    0.36767    0.12002
 46 O     0.09872    0.42165    0.00774
 47 O     0.00300   -0.14044    0.13321
 48 O    -0.00187    0.00058    0.78558
 49 Mo   -0.00095    0.00078   -3.10538
 50 Mo   -0.00049    0.00017    2.35095
 51 O     2.46329    0.00047   -0.42698
 52 O    -2.46286   -0.00037   -0.42653
 53 O    -0.00030    0.01715    2.37473
 54 O    -0.00030    0.01207   -3.01738
 55 Mo    0.00391   -0.02576    0.29105
 56 Mo   -0.00299   -0.07060   -0.24401
 57 O     2.61150    0.02219   -0.25160
 58 O    -2.61616    0.02431   -0.25677
 59 O    -0.00345   -0.03229    2.41494
 60 O    -0.00270   -0.03405    0.08575
 61 Mo    0.02070    0.22313   -0.02471
 62 Mo   -0.00851   -0.06533   -0.01263
 63 O    -0.02237    0.01088    0.01328
 64 O     0.02676    0.02839    0.00281
 65 O    -0.00459   -0.00237    0.00680
 66 O     0.00094    0.00347    0.01494
 67 Mo    0.02726    0.40037   -0.06076
 68 Mo    0.02056    0.17032    0.18849
 69 O    -0.02620   -0.36310    0.63682
 70 O     0.00002   -0.34991    0.56049
 71 O    -0.00335   -0.06094   -0.14225
 72 N     0.02551    0.13837    0.21750
 73 N     0.12620   -0.38163    0.01313
 74 O    -0.01642   -0.03205   -0.06480
 75 H    -0.04167    0.17297   -0.00762

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.456401    1.531817   24.524350    ( 0.0000,  0.0000,  0.0000)
  73 N      3.570698    1.079685   25.630231    ( 0.0000,  0.0000,  0.0000)
  74 O      3.374828    1.983579   26.761681    ( 0.0000,  0.0000,  0.0000)
  75 H      3.104461    2.838364   26.355384    ( 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  14:35:50  -3.23   +inf  -637.476199    3      1      
iter:   2  14:38:08  -3.09  -2.83  -638.325063    3      1      
iter:   3  14:40:25  -3.45  -2.10  -637.436935    3      1      
iter:   4  14:42:42  -3.98  -3.12  -637.430787    3      1      
iter:   5  14:44:59  -4.42  -3.44  -637.425787    3      1      
iter:   6  14:47:15  -4.59  -4.04  -637.425058    3      1      
iter:   7  14:49:31  -5.02  -4.05  -637.424328    2      1      
iter:   8  14:51:49  -4.99  -3.86  -637.425795    2      1      
iter:   9  14:54:06  -5.19  -4.01  -637.425284    3      1      
iter:  10  14:56:22  -5.44  -4.23  -637.425235    2      1      
iter:  11  14:58:40  -5.69  -4.37  -637.424807    2      1      
iter:  12  15:00:57  -6.02  -4.61  -637.424824    2      1      
iter:  13  15:03:14  -6.29  -4.62  -637.425033    2      1      
iter:  14  15:05:30  -6.64  -4.69  -637.424895    2      1      
iter:  15  15:07:47  -6.82  -4.90  -637.425091    2      1      
iter:  16  15:10:05  -7.18  -4.68  -637.424922    2      1      
iter:  17  15:12:22  -7.37  -5.08  -637.424921    2      1      
iter:  18  15:14:39  -7.42  -5.14  -637.424898    2      1      

Converged after 18 iterations.

Dipole moment: (-56.309249, -47.530248, -0.479462) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.571467
Potential:     -422.393151
External:        +0.000000
XC:            -441.925812
Entropy (-ST):   -1.306606
Local:          +12.975900
--------------------------
Free energy:   -638.078201
Extrapolated:  -637.424898

Fermi level: -5.32057

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.23385    0.06574
  0   319     -5.23207    0.06492
  0   320     -5.19144    0.04792
  0   321     -5.10089    0.02223

  1   318     -5.46068    0.35660
  1   319     -5.42154    0.32576
  1   320     -5.40046    0.30655
  1   321     -5.35446    0.25952



Forces in eV/Ang:
  0 O    -0.00047    0.00523    0.78028
  1 Mo    0.00159    0.00106   -3.09290
  2 Mo   -0.00037    0.00212    2.36391
  3 O     2.47073    0.00187   -0.42340
  4 O    -2.46978    0.00084   -0.42406
  5 O     0.00104    0.01162    2.39222
  6 O    -0.00025    0.00350   -3.05333
  7 Mo    0.00016   -0.17840    0.01308
  8 Mo   -0.00567    0.04846   -0.48164
  9 O     2.59531    0.02647   -0.18747
 10 O    -2.59513    0.03075   -0.19259
 11 O     0.00051   -0.00112    2.28981
 12 O     0.00186    0.03405    0.01866
 13 Mo    0.02223   -0.10504   -0.03945
 14 Mo   -0.01159    0.03761    0.02636
 15 O     0.02786    0.00564   -0.02332
 16 O    -0.02128    0.01185   -0.01483
 17 O     0.02245   -0.34237   -0.44847
 18 O     0.00662   -0.01989   -0.02823
 19 Mo   -0.00254    0.05073    0.13266
 20 Mo   -0.09910    0.30070    1.47874
 21 O    -0.12763   -0.13029   -0.28507
 22 O     0.10378   -0.09471   -0.21090
 23 O     0.01900    0.02930   -0.14219
 24 O     0.00273    0.00362    0.78799
 25 Mo   -0.00199   -0.03987   -3.10938
 26 Mo   -0.00002   -0.00268    2.36019
 27 O     2.47236   -0.00008   -0.42725
 28 O    -2.47265   -0.00138   -0.42718
 29 O     0.00032    0.03065    2.37030
 30 O    -0.00025   -0.01571   -3.01925
 31 Mo    0.00225    0.23369    0.09470
 32 Mo    0.00363   -0.02404   -0.41468
 33 O     2.62852   -0.01649   -0.23985
 34 O    -2.63221   -0.01285   -0.24302
 35 O    -0.00107    0.07259    2.22328
 36 O    -0.00086   -0.04136    0.12510
 37 Mo    0.01309    0.13651    0.18821
 38 Mo   -0.00922    0.00946   -0.04461
 39 O    -0.00709   -0.02862   -0.01731
 40 O     0.00104   -0.03819   -0.01552
 41 O    -0.02922   -0.22767    0.69547
 42 O    -0.00281   -0.02698    0.04937
 43 Mo    0.06163   -0.15706    0.04518
 44 Mo    0.01632    0.03016   -3.05090
 45 O    -0.18891    0.36629    0.12155
 46 O     0.09837    0.42078    0.00516
 47 O     0.00348   -0.13863    0.13133
 48 O    -0.00194    0.00059    0.78596
 49 Mo   -0.00098    0.00070   -3.10669
 50 Mo   -0.00050    0.00017    2.34967
 51 O     2.46279    0.00050   -0.42733
 52 O    -2.46233   -0.00038   -0.42688
 53 O    -0.00032    0.01722    2.37455
 54 O    -0.00030    0.01208   -3.01780
 55 Mo    0.00395   -0.02573    0.29091
 56 Mo   -0.00307   -0.07064   -0.24392
 57 O     2.61173    0.02214   -0.25170
 58 O    -2.61650    0.02435   -0.25692
 59 O    -0.00347   -0.03231    2.41548
 60 O    -0.00289   -0.03443    0.08542
 61 Mo    0.02119    0.22291   -0.02390
 62 Mo   -0.00846   -0.06534   -0.01266
 63 O    -0.02241    0.01066    0.01325
 64 O     0.02657    0.02859    0.00275
 65 O    -0.00480   -0.00246    0.00830
 66 O     0.00109    0.00319    0.01517
 67 Mo    0.02683    0.39969   -0.05681
 68 Mo    0.02237    0.17060    0.18920
 69 O    -0.02742   -0.36287    0.63665
 70 O     0.00088   -0.34988    0.56080
 71 O    -0.00316   -0.06221   -0.14385
 72 N     0.04609    0.09665    0.26034
 73 N     0.11127   -0.33819   -0.00431
 74 O    -0.04743   -0.02447   -0.08951
 75 H    -0.03289    0.12823    0.01335

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.458948    1.535047   24.527398    ( 0.0000,  0.0000,  0.0000)
  73 N      3.578558    1.076737   25.630284    ( 0.0000,  0.0000,  0.0000)
  74 O      3.370920    1.981806   26.765852    ( 0.0000,  0.0000,  0.0000)
  75 H      3.088025    2.831589   26.356708    ( 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  15:31:51  -3.11   +inf  -637.487872    3      1      
iter:   2  15:34:08  -3.02  -2.79  -638.378381    4      1      
iter:   3  15:36:25  -3.37  -2.08  -637.455388    3      1      
iter:   4  15:38:42  -3.80  -2.91  -637.433799    3      1      
iter:   5  15:40:59  -4.25  -3.42  -637.428354    3      1      
iter:   6  15:43:15  -4.42  -3.92  -637.427270    3      1      
iter:   7  15:45:33  -4.86  -3.98  -637.426280    2      1      
iter:   8  15:47:49  -4.83  -3.77  -637.428391    3      1      
iter:   9  15:50:05  -5.09  -3.86  -637.426844    3      1      
iter:  10  15:52:23  -5.27  -4.08  -637.427921    3      1      
iter:  11  15:54:40  -5.38  -3.97  -637.426572    3      1      
iter:  12  15:56:57  -5.60  -4.18  -637.426951    2      1      
iter:  13  15:59:03  -5.98  -4.72  -637.426709    2      1      
iter:  14  16:01:07  -6.30  -4.42  -637.427014    2      1      
iter:  15  16:03:12  -6.66  -4.82  -637.427063    2      1      
iter:  16  16:05:17  -6.98  -4.86  -637.426927    2      1      
iter:  17  16:07:23  -6.94  -4.74  -637.427065    2      1      
iter:  18  16:09:30  -7.41  -4.95  -637.427047    2      1      

Converged after 18 iterations.

Dipole moment: (-56.312103, -47.531236, -0.495618) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.306141
Potential:     -422.208066
External:        +0.000000
XC:            -441.848678
Entropy (-ST):   -1.306392
Local:          +12.976753
--------------------------
Free energy:   -638.080243
Extrapolated:  -637.427047

Fermi level: -5.33623

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.24954    0.06575
  0   319     -5.24762    0.06487
  0   320     -5.20686    0.04783
  0   321     -5.11634    0.02219

  1   318     -5.47613    0.35646
  1   319     -5.43700    0.32559
  1   320     -5.41605    0.30648
  1   321     -5.37008    0.25948



Forces in eV/Ang:
  0 O    -0.00050    0.00523    0.78124
  1 Mo    0.00167    0.00097   -3.09334
  2 Mo   -0.00038    0.00215    2.36416
  3 O     2.47035    0.00189   -0.42334
  4 O    -2.46937    0.00083   -0.42402
  5 O     0.00106    0.01161    2.39199
  6 O    -0.00023    0.00353   -3.05377
  7 Mo    0.00008   -0.17840    0.01249
  8 Mo   -0.00582    0.04831   -0.48194
  9 O     2.59520    0.02643   -0.18780
 10 O    -2.59487    0.03089   -0.19293
 11 O     0.00051   -0.00110    2.28943
 12 O     0.00181    0.03397    0.01822
 13 Mo    0.02368   -0.10419   -0.04156
 14 Mo   -0.01162    0.03769    0.02642
 15 O     0.02792    0.00603   -0.02308
 16 O    -0.02155    0.01209   -0.01471
 17 O     0.02213   -0.34590   -0.44580
 18 O     0.00666   -0.02012   -0.02797
 19 Mo   -0.00393    0.05086    0.13507
 20 Mo   -0.09826    0.31379    1.48823
 21 O    -0.12867   -0.12867   -0.28556
 22 O     0.10655   -0.08890   -0.20443
 23 O     0.02010    0.02900   -0.14742
 24 O     0.00284    0.00362    0.78882
 25 Mo   -0.00205   -0.03968   -3.10977
 26 Mo   -0.00003   -0.00271    2.36045
 27 O     2.47195   -0.00004   -0.42720
 28 O    -2.47226   -0.00139   -0.42712
 29 O     0.00031    0.03060    2.37008
 30 O    -0.00025   -0.01572   -3.01967
 31 Mo    0.00227    0.23375    0.09414
 32 Mo    0.00387   -0.02402   -0.41483
 33 O     2.62828   -0.01658   -0.24018
 34 O    -2.63202   -0.01286   -0.24332
 35 O    -0.00103    0.07264    2.22313
 36 O    -0.00089   -0.04153    0.12458
 37 Mo    0.01351    0.13779    0.18559
 38 Mo   -0.00908    0.00969   -0.04449
 39 O    -0.00693   -0.02907   -0.01708
 40 O     0.00075   -0.03846   -0.01531
 41 O    -0.02995   -0.22881    0.69690
 42 O    -0.00281   -0.02661    0.04906
 43 Mo    0.05954   -0.15677    0.04781
 44 Mo    0.01653    0.02620   -3.04987
 45 O    -0.18596    0.36346    0.12278
 46 O     0.09891    0.41712    0.00560
 47 O     0.00367   -0.13664    0.12818
 48 O    -0.00201    0.00062    0.78683
 49 Mo   -0.00104    0.00056   -3.10705
 50 Mo   -0.00051    0.00018    2.34995
 51 O     2.46239    0.00050   -0.42729
 52 O    -2.46191   -0.00042   -0.42683
 53 O    -0.00032    0.01733    2.37435
 54 O    -0.00029    0.01206   -3.01821
 55 Mo    0.00400   -0.02574    0.29044
 56 Mo   -0.00316   -0.07065   -0.24405
 57 O     2.61152    0.02208   -0.25202
 58 O    -2.61645    0.02438   -0.25732
 59 O    -0.00349   -0.03241    2.41543
 60 O    -0.00302   -0.03481    0.08495
 61 Mo    0.02155    0.22266   -0.02359
 62 Mo   -0.00838   -0.06555   -0.01307
 63 O    -0.02240    0.01045    0.01333
 64 O     0.02626    0.02879    0.00276
 65 O    -0.00502   -0.00285    0.00905
 66 O     0.00133    0.00289    0.01522
 67 Mo    0.02630    0.39812   -0.05259
 68 Mo    0.02450    0.17167    0.18942
 69 O    -0.02849   -0.36280    0.63467
 70 O     0.00158   -0.34993    0.55928
 71 O    -0.00280   -0.06325   -0.14688
 72 N     0.04456    0.02669    0.24749
 73 N     0.07176   -0.24201   -0.00330
 74 O    -0.02893   -0.04434   -0.11260
 75 H    -0.02956    0.09944    0.02167

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.463291    1.538346   24.533019    ( 0.0000,  0.0000,  0.0000)
  73 N      3.587538    1.070829   25.631320    ( 0.0000,  0.0000,  0.0000)
  74 O      3.366228    1.980179   26.769943    ( 0.0000,  0.0000,  0.0000)
  75 H      3.070985    2.825110   26.357038    ( 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  16:27:03  -2.97   +inf  -637.463117    3      1      
iter:   2  16:29:08  -3.30  -2.95  -637.659459    4      1      
iter:   3  16:31:12  -3.57  -2.39  -637.484247    3      1      
iter:   4  16:33:17  -3.96  -2.79  -637.435702    3      1      
iter:   5  16:35:23  -4.17  -3.46  -637.429179    3      1      
iter:   6  16:37:29  -4.35  -3.71  -637.429735    3      1      
iter:   7  16:39:36  -4.74  -3.91  -637.428360    2      1      
iter:   8  16:41:43  -4.74  -3.71  -637.430073    3      1      
iter:   9  16:43:50  -4.96  -3.99  -637.429375    3      1      
iter:  10  16:45:57  -5.19  -4.20  -637.429648    2      1      
iter:  11  16:48:05  -5.40  -4.20  -637.428935    3      1      
iter:  12  16:50:13  -5.68  -4.28  -637.429266    2      1      
iter:  13  16:52:20  -6.01  -4.68  -637.429100    2      1      
iter:  14  16:54:27  -6.31  -4.67  -637.429662    2      1      
iter:  15  16:56:35  -6.59  -4.30  -637.429249    2      1      
iter:  16  16:58:42  -6.97  -4.83  -637.429115    2      1      
iter:  17  17:00:49  -7.14  -4.80  -637.429173    2      1      
iter:  18  17:02:56  -7.17  -5.06  -637.429131    2      1      
iter:  19  17:05:02  -7.55  -4.91  -637.429199    2      1      

Converged after 19 iterations.

Dipole moment: (-56.314703, -47.536838, -0.519018) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +213.979641
Potential:     -421.982313
External:        +0.000000
XC:            -441.748649
Entropy (-ST):   -1.306370
Local:          +12.975308
--------------------------
Free energy:   -638.082384
Extrapolated:  -637.429199

Fermi level: -5.35858

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.27167    0.06565
  0   319     -5.26988    0.06483
  0   320     -5.22944    0.04791
  0   321     -5.13849    0.02215

  1   318     -5.49805    0.35615
  1   319     -5.45935    0.32558
  1   320     -5.43812    0.30621
  1   321     -5.39268    0.25974



Forces in eV/Ang:
  0 O    -0.00054    0.00518    0.78189
  1 Mo    0.00174    0.00087   -3.09419
  2 Mo   -0.00038    0.00215    2.36415
  3 O     2.47052    0.00187   -0.42316
  4 O    -2.46953    0.00079   -0.42386
  5 O     0.00107    0.01156    2.39255
  6 O    -0.00022    0.00352   -3.05342
  7 Mo   -0.00000   -0.17841    0.01312
  8 Mo   -0.00599    0.04806   -0.48098
  9 O     2.59540    0.02641   -0.18753
 10 O    -2.59491    0.03102   -0.19268
 11 O     0.00049   -0.00115    2.28920
 12 O     0.00162    0.03404    0.01801
 13 Mo    0.02532   -0.10265   -0.04371
 14 Mo   -0.01164    0.03783    0.02546
 15 O     0.02765    0.00665   -0.02295
 16 O    -0.02149    0.01243   -0.01483
 17 O     0.02100   -0.35098   -0.43610
 18 O     0.00681   -0.02032   -0.02890
 19 Mo   -0.00703    0.05169    0.14090
 20 Mo   -0.09215    0.32983    1.50865
 21 O    -0.12818   -0.12743   -0.28602
 22 O     0.10985   -0.08150   -0.19691
 23 O     0.02061    0.02850   -0.15420
 24 O     0.00293    0.00364    0.78927
 25 Mo   -0.00207   -0.03943   -3.11053
 26 Mo   -0.00004   -0.00270    2.36047
 27 O     2.47213   -0.00001   -0.42703
 28 O    -2.47247   -0.00140   -0.42694
 29 O     0.00032    0.03060    2.37062
 30 O    -0.00024   -0.01582   -3.01932
 31 Mo    0.00227    0.23379    0.09481
 32 Mo    0.00409   -0.02399   -0.41377
 33 O     2.62834   -0.01670   -0.23990
 34 O    -2.63210   -0.01293   -0.24301
 35 O    -0.00100    0.07257    2.22304
 36 O    -0.00084   -0.04187    0.12374
 37 Mo    0.01444    0.13993    0.18190
 38 Mo   -0.00894    0.00960   -0.04441
 39 O    -0.00715   -0.02987   -0.01708
 40 O     0.00077   -0.03896   -0.01538
 41 O    -0.03055   -0.23104    0.69858
 42 O    -0.00267   -0.02630    0.04775
 43 Mo    0.05679   -0.15734    0.05357
 44 Mo    0.01756    0.02133   -3.04722
 45 O    -0.18418    0.35928    0.12484
 46 O     0.10130    0.41009    0.01058
 47 O     0.00428   -0.13332    0.12381
 48 O    -0.00205    0.00065    0.78738
 49 Mo   -0.00112    0.00037   -3.10784
 50 Mo   -0.00051    0.00016    2.34997
 51 O     2.46256    0.00054   -0.42715
 52 O    -2.46205   -0.00042   -0.42668
 53 O    -0.00031    0.01747    2.37482
 54 O    -0.00027    0.01216   -3.01784
 55 Mo    0.00404   -0.02570    0.29113
 56 Mo   -0.00325   -0.07063   -0.24288
 57 O     2.61156    0.02205   -0.25176
 58 O    -2.61666    0.02443   -0.25717
 59 O    -0.00352   -0.03239    2.41553
 60 O    -0.00313   -0.03524    0.08419
 61 Mo    0.02168    0.22234   -0.02282
 62 Mo   -0.00827   -0.06542   -0.01359
 63 O    -0.02306    0.01042    0.01268
 64 O     0.02656    0.02907    0.00210
 65 O    -0.00528   -0.00318    0.01066
 66 O     0.00171    0.00232    0.01438
 67 Mo    0.02572    0.39619   -0.04421
 68 Mo    0.02739    0.17295    0.18970
 69 O    -0.03012   -0.36239    0.63361
 70 O     0.00294   -0.34980    0.55867
 71 O    -0.00269   -0.06544   -0.15033
 72 N     0.03740   -0.08395    0.15464
 73 N     0.02798   -0.07640   -0.02105
 74 O    -0.03064   -0.05377   -0.09867
 75 H    -0.00483    0.04193    0.03142

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.469006    1.540503   24.539992    ( 0.0000,  0.0000,  0.0000)
  73 N      3.596494    1.061229   25.631749    ( 0.0000,  0.0000,  0.0000)
  74 O      3.361547    1.979293   26.773552    ( 0.0000,  0.0000,  0.0000)
  75 H      3.056532    2.820569   26.355834    ( 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  17:17:53  -2.89   +inf  -637.489960    3      1      
iter:   2  17:19:58  -2.99  -2.81  -638.276256    4      1      
iter:   3  17:22:04  -3.35  -2.11  -637.460834    3      1      
iter:   4  17:24:10  -3.72  -2.92  -637.441017    3      1      
iter:   5  17:26:17  -4.08  -3.27  -637.429869    3      1      
iter:   6  17:28:23  -4.20  -3.79  -637.429461    3      1      
iter:   7  17:30:29  -4.56  -3.86  -637.428151    2      1      
iter:   8  17:32:35  -4.55  -3.69  -637.430050    3      1      
iter:   9  17:34:41  -4.84  -3.90  -637.429192    3      1      
iter:  10  17:36:47  -5.00  -4.17  -637.428881    2      1      
iter:  11  17:38:54  -5.14  -4.37  -637.429105    2      1      
iter:  12  17:41:00  -5.46  -4.43  -637.428829    2      1      
iter:  13  17:43:06  -5.74  -4.47  -637.428701    2      1      
iter:  14  17:45:12  -5.98  -4.46  -637.429199    2      1      
iter:  15  17:47:17  -6.28  -4.43  -637.429014    2      1      
iter:  16  17:49:22  -6.58  -4.68  -637.428926    2      1      
iter:  17  17:51:27  -6.69  -4.88  -637.428975    2      1      
iter:  18  17:53:32  -7.03  -4.85  -637.428956    2      1      
iter:  19  17:55:39  -7.20  -4.91  -637.428753    2      1      
iter:  20  17:57:40  -7.53  -4.61  -637.428967    2      1      

Converged after 20 iterations.

Dipole moment: (-56.315969, -47.549864, -0.550140) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +213.597889
Potential:     -421.723892
External:        +0.000000
XC:            -441.625215
Entropy (-ST):   -1.306162
Local:          +12.975332
--------------------------
Free energy:   -638.082048
Extrapolated:  -637.428967

Fermi level: -5.38872

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.30186    0.06568
  0   319     -5.29986    0.06476
  0   320     -5.25936    0.04783
  0   321     -5.16836    0.02209

  1   318     -5.52794    0.35598
  1   319     -5.48938    0.32549
  1   320     -5.46804    0.30600
  1   321     -5.42288    0.25981



Forces in eV/Ang:
  0 O    -0.00059    0.00515    0.78338
  1 Mo    0.00180    0.00076   -3.09568
  2 Mo   -0.00038    0.00217    2.36366
  3 O     2.46975    0.00185   -0.42322
  4 O    -2.46876    0.00076   -0.42393
  5 O     0.00108    0.01151    2.39235
  6 O    -0.00021    0.00354   -3.05422
  7 Mo   -0.00006   -0.17843    0.01275
  8 Mo   -0.00615    0.04782   -0.48123
  9 O     2.59552    0.02643   -0.18795
 10 O    -2.59490    0.03115   -0.19311
 11 O     0.00048   -0.00114    2.28923
 12 O     0.00142    0.03390    0.01777
 13 Mo    0.02708   -0.10125   -0.04595
 14 Mo   -0.01169    0.03789    0.02474
 15 O     0.02761    0.00727   -0.02260
 16 O    -0.02162    0.01266   -0.01473
 17 O     0.01975   -0.35731   -0.42567
 18 O     0.00698   -0.02064   -0.02897
 19 Mo   -0.01026    0.05262    0.14781
 20 Mo   -0.08599    0.34915    1.52904
 21 O    -0.12802   -0.12562   -0.28649
 22 O     0.11463   -0.07257   -0.18764
 23 O     0.02187    0.02748   -0.16202
 24 O     0.00298    0.00367    0.79054
 25 Mo   -0.00208   -0.03914   -3.11190
 26 Mo   -0.00005   -0.00272    2.36003
 27 O     2.47137    0.00003   -0.42710
 28 O    -2.47173   -0.00139   -0.42700
 29 O     0.00032    0.03056    2.37039
 30 O    -0.00023   -0.01584   -3.02009
 31 Mo    0.00227    0.23390    0.09454
 32 Mo    0.00426   -0.02395   -0.41371
 33 O     2.62835   -0.01677   -0.24032
 34 O    -2.63209   -0.01304   -0.24340
 35 O    -0.00100    0.07258    2.22323
 36 O    -0.00078   -0.04217    0.12315
 37 Mo    0.01571    0.14262    0.17788
 38 Mo   -0.00879    0.00967   -0.04452
 39 O    -0.00711   -0.03061   -0.01673
 40 O     0.00054   -0.03937   -0.01514
 41 O    -0.03099   -0.23391    0.70109
 42 O    -0.00243   -0.02583    0.04688
 43 Mo    0.05332   -0.15771    0.06074
 44 Mo    0.01993    0.01742   -3.04387
 45 O    -0.18366    0.35463    0.12711
 46 O     0.10646    0.39993    0.02094
 47 O     0.00444   -0.12961    0.11876
 48 O    -0.00207    0.00068    0.78876
 49 Mo   -0.00122    0.00011   -3.10924
 50 Mo   -0.00052    0.00015    2.34953
 51 O     2.46179    0.00054   -0.42722
 52 O    -2.46126   -0.00044   -0.42676
 53 O    -0.00028    0.01764    2.37455
 54 O    -0.00025    0.01214   -3.01860
 55 Mo    0.00408   -0.02572    0.29096
 56 Mo   -0.00331   -0.07060   -0.24271
 57 O     2.61158    0.02201   -0.25218
 58 O    -2.61685    0.02444   -0.25769
 59 O    -0.00354   -0.03248    2.41593
 60 O    -0.00316   -0.03599    0.08356
 61 Mo    0.02155    0.22202   -0.02174
 62 Mo   -0.00817   -0.06545   -0.01426
 63 O    -0.02319    0.01044    0.01246
 64 O     0.02633    0.02926    0.00191
 65 O    -0.00548   -0.00415    0.01192
 66 O     0.00212    0.00168    0.01403
 67 Mo    0.02509    0.39367   -0.03371
 68 Mo    0.03006    0.17541    0.19079
 69 O    -0.03206   -0.36211    0.63126
 70 O     0.00467   -0.34966    0.55658
 71 O    -0.00229   -0.06755   -0.15451
 72 N     0.03734   -0.19249    0.00044
 73 N     0.01613    0.14788   -0.00025
 74 O    -0.03617   -0.06726   -0.07627
 75 H     0.02280   -0.06357    0.04920

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.473879    1.537562   24.543159    ( 0.0000,  0.0000,  0.0000)
  73 N      3.598455    1.055695   25.633115    ( 0.0000,  0.0000,  0.0000)
  74 O      3.358106    1.979925   26.773637    ( 0.0000,  0.0000,  0.0000)
  75 H      3.059599    2.822815   26.354701    ( 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  18:12:13  -3.58   +inf  -637.428473    3      1      
iter:   2  18:14:19  -4.05  -3.38  -637.474445    3      1      
iter:   3  18:16:26  -4.27  -2.84  -637.428221    3      1      
iter:   4  18:18:33  -4.67  -3.43  -637.430206    3      1      
iter:   5  18:20:40  -4.88  -3.80  -637.428125    3      1      
iter:   6  18:22:47  -5.13  -4.15  -637.428884    2      1      
iter:   7  18:24:53  -5.28  -4.11  -637.428375    2      1      
iter:   8  18:26:59  -5.66  -4.50  -637.428696    2      1      
iter:   9  18:29:05  -5.82  -4.36  -637.428816    2      1      
iter:  10  18:31:12  -5.97  -4.29  -637.427539    3      1      
iter:  11  18:33:18  -6.03  -3.91  -637.428416    2      1      
iter:  12  18:35:24  -6.64  -4.93  -637.428350    2      1      
iter:  13  18:37:31  -7.01  -5.04  -637.428395    2      1      
iter:  14  18:39:37  -7.24  -4.95  -637.428288    2      1      
iter:  15  18:41:42  -7.53  -4.95  -637.428393    2      1      

Converged after 15 iterations.

Dipole moment: (-56.313973, -47.559948, -0.561691) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +213.548727
Potential:     -421.697223
External:        +0.000000
XC:            -441.600875
Entropy (-ST):   -1.306176
Local:          +12.974066
--------------------------
Free energy:   -638.081480
Extrapolated:  -637.428393

Fermi level: -5.39960

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.31271    0.06566
  0   319     -5.31073    0.06475
  0   320     -5.27026    0.04784
  0   321     -5.17918    0.02208

  1   318     -5.53874    0.35592
  1   319     -5.50020    0.32544
  1   320     -5.47882    0.30591
  1   321     -5.43383    0.25989



Forces in eV/Ang:
  0 O    -0.00062    0.00514    0.78393
  1 Mo    0.00183    0.00075   -3.09524
  2 Mo   -0.00037    0.00218    2.36449
  3 O     2.46998    0.00184   -0.42298
  4 O    -2.46899    0.00075   -0.42367
  5 O     0.00109    0.01151    2.39243
  6 O    -0.00020    0.00354   -3.05415
  7 Mo   -0.00008   -0.17846    0.01240
  8 Mo   -0.00627    0.04774   -0.48161
  9 O     2.59549    0.02639   -0.18810
 10 O    -2.59480    0.03118   -0.19326
 11 O     0.00047   -0.00114    2.28889
 12 O     0.00132    0.03395    0.01758
 13 Mo    0.02805   -0.10122   -0.04602
 14 Mo   -0.01170    0.03779    0.02503
 15 O     0.02761    0.00753   -0.02235
 16 O    -0.02163    0.01264   -0.01470
 17 O     0.01722   -0.35782   -0.41711
 18 O     0.00712   -0.02062   -0.02912
 19 Mo   -0.01323    0.05313    0.14742
 20 Mo   -0.07656    0.34957    1.54663
 21 O    -0.12438   -0.12818   -0.29165
 22 O     0.11639   -0.06915   -0.18555
 23 O     0.02197    0.02698   -0.16518
 24 O     0.00301    0.00366    0.79104
 25 Mo   -0.00207   -0.03905   -3.11142
 26 Mo   -0.00005   -0.00273    2.36087
 27 O     2.47161    0.00004   -0.42685
 28 O    -2.47198   -0.00138   -0.42674
 29 O     0.00033    0.03055    2.37043
 30 O    -0.00022   -0.01585   -3.01996
 31 Mo    0.00229    0.23399    0.09420
 32 Mo    0.00431   -0.02397   -0.41404
 33 O     2.62827   -0.01676   -0.24045
 34 O    -2.63200   -0.01306   -0.24352
 35 O    -0.00102    0.07258    2.22292
 36 O    -0.00075   -0.04241    0.12279
 37 Mo    0.01633    0.14380    0.17693
 38 Mo   -0.00866    0.00974   -0.04415
 39 O    -0.00708   -0.03089   -0.01636
 40 O     0.00038   -0.03946   -0.01487
 41 O    -0.03114   -0.23533    0.70254
 42 O    -0.00215   -0.02604    0.04659
 43 Mo    0.05099   -0.15778    0.06080
 44 Mo    0.02177    0.01860   -3.04681
 45 O    -0.18418    0.35335    0.12731
 46 O     0.11098    0.39439    0.02987
 47 O     0.00438   -0.12883    0.11671
 48 O    -0.00207    0.00069    0.78928
 49 Mo   -0.00127    0.00002   -3.10877
 50 Mo   -0.00053    0.00015    2.35035
 51 O     2.46202    0.00054   -0.42697
 52 O    -2.46147   -0.00043   -0.42651
 53 O    -0.00027    0.01768    2.37454
 54 O    -0.00023    0.01215   -3.01850
 55 Mo    0.00409   -0.02574    0.29066
 56 Mo   -0.00333   -0.07050   -0.24302
 57 O     2.61145    0.02200   -0.25227
 58 O    -2.61679    0.02444   -0.25785
 59 O    -0.00356   -0.03251    2.41570
 60 O    -0.00316   -0.03607    0.08336
 61 Mo    0.02118    0.22199   -0.02127
 62 Mo   -0.00809   -0.06540   -0.01385
 63 O    -0.02328    0.01052    0.01248
 64 O     0.02622    0.02935    0.00194
 65 O    -0.00556   -0.00478    0.01210
 66 O     0.00247    0.00160    0.01359
 67 Mo    0.02505    0.39278   -0.03261
 68 Mo    0.03184    0.17659    0.18927
 69 O    -0.03249   -0.36208    0.63033
 70 O     0.00500   -0.34980    0.55556
 71 O    -0.00229   -0.06798   -0.15646
 72 N     0.02870   -0.20144   -0.08387
 73 N     0.00284    0.23962    0.02954
 74 O    -0.01357   -0.10835   -0.04393
 75 H     0.03693   -0.07493    0.02394

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.476121    1.532155   24.543339    ( 0.0000,  0.0000,  0.0000)
  73 N      3.597736    1.054526   25.634755    ( 0.0000,  0.0000,  0.0000)
  74 O      3.356081    1.978982   26.770287    ( 0.0000,  0.0000,  0.0000)
  75 H      3.067578    2.828434   26.355720    ( 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  19:02:25  -3.57   +inf  -637.431539    3      1      
iter:   2  19:04:49  -3.61  -3.11  -637.711647    3      1      
iter:   3  19:07:14  -3.91  -2.41  -637.428383    3      1      
iter:   4  19:09:38  -4.45  -3.62  -637.429438    3      1      
iter:   5  19:12:02  -4.88  -3.74  -637.429485    3      1      
iter:   6  19:14:27  -5.11  -4.12  -637.429268    2      1      
iter:   7  19:16:54  -5.48  -4.32  -637.429925    2      1      
iter:   8  19:19:21  -5.43  -4.04  -637.428564    2      1      
iter:   9  19:21:48  -5.72  -4.12  -637.429081    2      1      
iter:  10  19:24:13  -5.99  -4.57  -637.428965    2      1      
iter:  11  19:26:39  -6.15  -4.50  -637.429184    2      1      
iter:  12  19:29:05  -6.49  -4.53  -637.428988    2      1      
iter:  13  19:31:30  -6.79  -4.69  -637.429262    2      1      
iter:  14  19:33:57  -7.00  -4.77  -637.429123    2      1      
iter:  15  19:36:23  -7.23  -5.05  -637.429148    2      1      
iter:  16  19:38:49  -7.41  -5.26  -637.429154    2      1      

Converged after 16 iterations.

Dipole moment: (-56.311735, -47.565400, -0.552867) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +213.649012
Potential:     -421.760518
External:        +0.000000
XC:            -441.637375
Entropy (-ST):   -1.306184
Local:          +12.972818
--------------------------
Free energy:   -638.082246
Extrapolated:  -637.429154

Fermi level: -5.39115

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.30425    0.06566
  0   319     -5.30232    0.06477
  0   320     -5.26190    0.04787
  0   321     -5.17080    0.02210

  1   318     -5.53031    0.35593
  1   319     -5.49181    0.32549
  1   320     -5.47041    0.30595
  1   321     -5.42539    0.25990



Forces in eV/Ang:
  0 O    -0.00062    0.00514    0.78315
  1 Mo    0.00186    0.00078   -3.09567
  2 Mo   -0.00036    0.00218    2.36416
  3 O     2.47012    0.00186   -0.42310
  4 O    -2.46913    0.00076   -0.42379
  5 O     0.00109    0.01150    2.39243
  6 O    -0.00020    0.00352   -3.05393
  7 Mo   -0.00011   -0.17844    0.01279
  8 Mo   -0.00631    0.04777   -0.48120
  9 O     2.59556    0.02632   -0.18780
 10 O    -2.59482    0.03118   -0.19294
 11 O     0.00046   -0.00113    2.28920
 12 O     0.00132    0.03400    0.01766
 13 Mo    0.02850   -0.10215   -0.04487
 14 Mo   -0.01175    0.03774    0.02476
 15 O     0.02760    0.00754   -0.02242
 16 O    -0.02158    0.01255   -0.01486
 17 O     0.01577   -0.35504   -0.41174
 18 O     0.00722   -0.02050   -0.02928
 19 Mo   -0.01505    0.05362    0.14714
 20 Mo   -0.07117    0.33893    1.56058
 21 O    -0.11975   -0.13341   -0.29773
 22 O     0.11519   -0.07049   -0.18708
 23 O     0.02182    0.02677   -0.16203
 24 O     0.00303    0.00367    0.79028
 25 Mo   -0.00210   -0.03908   -3.11186
 26 Mo   -0.00005   -0.00273    2.36052
 27 O     2.47173    0.00004   -0.42698
 28 O    -2.47210   -0.00139   -0.42686
 29 O     0.00033    0.03057    2.37042
 30 O    -0.00021   -0.01587   -3.01976
 31 Mo    0.00231    0.23398    0.09461
 32 Mo    0.00434   -0.02402   -0.41381
 33 O     2.62829   -0.01674   -0.24013
 34 O    -2.63206   -0.01301   -0.24320
 35 O    -0.00103    0.07256    2.22316
 36 O    -0.00073   -0.04256    0.12296
 37 Mo    0.01627    0.14411    0.17745
 38 Mo   -0.00864    0.00977   -0.04440
 39 O    -0.00714   -0.03083   -0.01634
 40 O     0.00040   -0.03934   -0.01490
 41 O    -0.03109   -0.23564    0.70301
 42 O    -0.00208   -0.02609    0.04689
 43 Mo    0.05033   -0.15838    0.06022
 44 Mo    0.02217    0.02153   -3.04850
 45 O    -0.18477    0.35435    0.12830
 46 O     0.11299    0.39433    0.03403
 47 O     0.00427   -0.13025    0.11948
 48 O    -0.00210    0.00069    0.78853
 49 Mo   -0.00127    0.00003   -3.10920
 50 Mo   -0.00053    0.00015    2.35000
 51 O     2.46217    0.00054   -0.42709
 52 O    -2.46162   -0.00044   -0.42663
 53 O    -0.00027    0.01764    2.37450
 54 O    -0.00022    0.01219   -3.01827
 55 Mo    0.00408   -0.02575    0.29099
 56 Mo   -0.00334   -0.07041   -0.24287
 57 O     2.61144    0.02200   -0.25191
 58 O    -2.61678    0.02444   -0.25753
 59 O    -0.00359   -0.03248    2.41594
 60 O    -0.00322   -0.03573    0.08370
 61 Mo    0.02110    0.22216   -0.02121
 62 Mo   -0.00809   -0.06545   -0.01380
 63 O    -0.02336    0.01050    0.01248
 64 O     0.02620    0.02938    0.00198
 65 O    -0.00552   -0.00523    0.01184
 66 O     0.00268    0.00147    0.01378
 67 Mo    0.02529    0.39347   -0.03471
 68 Mo    0.03315    0.17739    0.18832
 69 O    -0.03220   -0.36187    0.63112
 70 O     0.00448   -0.34972    0.55642
 71 O    -0.00229   -0.06720   -0.15380
 72 N     0.02341   -0.15810   -0.15496
 73 N     0.00635    0.20112    0.04572
 74 O    -0.02639   -0.06570    0.02750
 75 H     0.04352   -0.11486    0.00664

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.476176    1.527812   24.540915    ( 0.0000,  0.0000,  0.0000)
  73 N      3.600022    1.057483   25.635146    ( 0.0000,  0.0000,  0.0000)
  74 O      3.354854    1.975526   26.768426    ( 0.0000,  0.0000,  0.0000)
  75 H      3.064247    2.826347   26.358241    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:01:31  -3.59   +inf  -637.432914    3      1      
iter:   2  20:03:55  -3.68  -3.18  -637.629793    3      1      
iter:   3  20:06:20  -3.99  -2.49  -637.430055    3      1      
iter:   4  20:08:44  -4.39  -3.41  -637.431543    3      1      
iter:   5  20:11:07  -4.80  -3.61  -637.431543    3      1      
iter:   6  20:13:31  -4.97  -4.04  -637.430911    2      1      
iter:   7  20:15:55  -5.30  -4.22  -637.431628    2      1      
iter:   8  20:18:19  -5.36  -4.08  -637.430619    2      1      
iter:   9  20:20:43  -5.65  -4.31  -637.430772    2      1      
iter:  10  20:23:07  -5.87  -4.47  -637.430958    2      1      
iter:  11  20:25:33  -6.00  -4.74  -637.430774    2      1      
iter:  12  20:27:58  -6.29  -4.64  -637.430974    2      1      
iter:  13  20:30:20  -6.64  -4.83  -637.431029    2      1      
iter:  14  20:32:44  -6.90  -4.78  -637.430801    2      1      
iter:  15  20:35:11  -7.11  -4.78  -637.430895    2      1      
iter:  16  20:37:37  -7.36  -5.23  -637.430944    2      1      
iter:  17  20:40:03  -7.55  -5.15  -637.430821    2      1      

Converged after 17 iterations.

Dipole moment: (-56.313012, -47.563421, -0.537408) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +213.820762
Potential:     -421.874075
External:        +0.000000
XC:            -441.698348
Entropy (-ST):   -1.306371
Local:          +12.974025
--------------------------
Free energy:   -638.084006
Extrapolated:  -637.430821

Fermi level: -5.37593

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.28898    0.06563
  0   319     -5.28724    0.06483
  0   320     -5.24698    0.04799
  0   321     -5.15571    0.02212

  1   318     -5.51498    0.35585
  1   319     -5.47684    0.32571
  1   320     -5.45521    0.30597
  1   321     -5.41027    0.26000



Forces in eV/Ang:
  0 O    -0.00062    0.00514    0.78256
  1 Mo    0.00193    0.00077   -3.09445
  2 Mo   -0.00037    0.00217    2.36493
  3 O     2.47074    0.00188   -0.42282
  4 O    -2.46972    0.00075   -0.42354
  5 O     0.00111    0.01148    2.39274
  6 O    -0.00020    0.00351   -3.05382
  7 Mo   -0.00018   -0.17839    0.01304
  8 Mo   -0.00634    0.04785   -0.48060
  9 O     2.59590    0.02615   -0.18758
 10 O    -2.59507    0.03120   -0.19273
 11 O     0.00046   -0.00114    2.28947
 12 O     0.00141    0.03378    0.01771
 13 Mo    0.02907   -0.10337   -0.04301
 14 Mo   -0.01179    0.03767    0.02556
 15 O     0.02758    0.00742   -0.02229
 16 O    -0.02161    0.01253   -0.01470
 17 O     0.01610   -0.35095   -0.41454
 18 O     0.00723   -0.02042   -0.02914
 19 Mo   -0.01525    0.05271    0.14432
 20 Mo   -0.07299    0.32709    1.56516
 21 O    -0.11720   -0.13865   -0.30337
 22 O     0.11314   -0.07345   -0.18815
 23 O     0.02288    0.02724   -0.15781
 24 O     0.00313    0.00365    0.78975
 25 Mo   -0.00219   -0.03913   -3.11068
 26 Mo   -0.00005   -0.00271    2.36125
 27 O     2.47233    0.00004   -0.42672
 28 O    -2.47272   -0.00142   -0.42659
 29 O     0.00034    0.03059    2.37076
 30 O    -0.00021   -0.01586   -3.01961
 31 Mo    0.00237    0.23390    0.09485
 32 Mo    0.00447   -0.02411   -0.41354
 33 O     2.62854   -0.01675   -0.23993
 34 O    -2.63240   -0.01285   -0.24298
 35 O    -0.00100    0.07253    2.22331
 36 O    -0.00072   -0.04247    0.12314
 37 Mo    0.01551    0.14336    0.17980
 38 Mo   -0.00862    0.01005   -0.04341
 39 O    -0.00710   -0.03070   -0.01622
 40 O     0.00039   -0.03926   -0.01471
 41 O    -0.03130   -0.23577    0.70416
 42 O    -0.00227   -0.02589    0.04701
 43 Mo    0.05034   -0.15774    0.05690
 44 Mo    0.02089    0.02631   -3.05134
 45 O    -0.18251    0.35662    0.12930
 46 O     0.11119    0.39922    0.03005
 47 O     0.00449   -0.13211    0.12256
 48 O    -0.00219    0.00069    0.78797
 49 Mo   -0.00126    0.00011   -3.10797
 50 Mo   -0.00054    0.00014    2.35073
 51 O     2.46277    0.00056   -0.42683
 52 O    -2.46222   -0.00045   -0.42636
 53 O    -0.00031    0.01759    2.37485
 54 O    -0.00023    0.01222   -3.01812
 55 Mo    0.00410   -0.02574    0.29113
 56 Mo   -0.00338   -0.07026   -0.24279
 57 O     2.61163    0.02198   -0.25166
 58 O    -2.61699    0.02450   -0.25729
 59 O    -0.00360   -0.03244    2.41603
 60 O    -0.00340   -0.03537    0.08408
 61 Mo    0.02161    0.22211   -0.02041
 62 Mo   -0.00810   -0.06565   -0.01268
 63 O    -0.02347    0.01032    0.01282
 64 O     0.02620    0.02957    0.00229
 65 O    -0.00559   -0.00560    0.01182
 66 O     0.00281    0.00140    0.01383
 67 Mo    0.02541    0.39428   -0.03960
 68 Mo    0.03458    0.17811    0.18692
 69 O    -0.03199   -0.36161    0.63146
 70 O     0.00378   -0.34978    0.55734
 71 O    -0.00195   -0.06650   -0.15178
 72 N     0.00742   -0.08968   -0.14741
 73 N     0.01550    0.10185    0.05978
 74 O    -0.01922   -0.03172    0.02666
 75 H     0.03019   -0.10845   -0.00061

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.476377    1.523364   24.538388    ( 0.0000,  0.0000,  0.0000)
  73 N      3.606602    1.062232   25.636680    ( 0.0000,  0.0000,  0.0000)
  74 O      3.351409    1.969439   26.767460    ( 0.0000,  0.0000,  0.0000)
  75 H      3.051053    2.819548   26.363306    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:52:55  -3.11   +inf  -637.458270    3      1      
iter:   2  20:55:19  -3.30  -2.97  -637.853753    3      1      
iter:   3  20:57:43  -3.63  -2.25  -637.432183    3      1      
iter:   4  21:00:07  -4.03  -3.67  -637.433870    3      1      
iter:   5  21:02:31  -4.37  -3.57  -637.432700    3      1      
iter:   6  21:04:54  -4.66  -3.90  -637.432611    3      1      
iter:   7  21:07:19  -4.85  -4.12  -637.433393    2      1      
iter:   8  21:09:42  -5.06  -3.90  -637.431131    2      1      
iter:   9  21:12:06  -5.13  -3.72  -637.432106    2      1      
iter:  10  21:14:30  -5.43  -4.23  -637.432734    3      1      
iter:  11  21:16:53  -5.73  -4.13  -637.432183    3      1      
iter:  12  21:19:18  -5.83  -4.30  -637.431925    2      1      
iter:  13  21:21:41  -6.07  -4.32  -637.432540    2      1      
iter:  14  21:24:04  -6.43  -4.49  -637.432324    2      1      
iter:  15  21:26:28  -6.58  -4.84  -637.432238    2      1      
iter:  16  21:28:52  -6.80  -4.87  -637.432370    2      1      
iter:  17  21:31:16  -7.22  -4.85  -637.432162    2      1      
iter:  18  21:33:38  -7.51  -4.73  -637.432181    2      1      

Converged after 18 iterations.

Dipole moment: (-56.316610, -47.558170, -0.516418) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +213.918839
Potential:     -421.918167
External:        +0.000000
XC:            -441.754785
Entropy (-ST):   -1.306374
Local:          +12.975119
--------------------------
Free energy:   -638.085368
Extrapolated:  -637.432181

Fermi level: -5.35552

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.26838    0.06555
  0   319     -5.26692    0.06487
  0   320     -5.22674    0.04805
  0   321     -5.13540    0.02214

  1   318     -5.49428    0.35565
  1   319     -5.45639    0.32568
  1   320     -5.43494    0.30610
  1   321     -5.38984    0.25999



Forces in eV/Ang:
  0 O    -0.00062    0.00515    0.78160
  1 Mo    0.00206    0.00072   -3.09300
  2 Mo   -0.00038    0.00217    2.36593
  3 O     2.47138    0.00193   -0.42240
  4 O    -2.47030    0.00073   -0.42317
  5 O     0.00114    0.01150    2.39317
  6 O    -0.00019    0.00352   -3.05289
  7 Mo   -0.00031   -0.17833    0.01353
  8 Mo   -0.00642    0.04785   -0.47940
  9 O     2.59574    0.02595   -0.18728
 10 O    -2.59471    0.03133   -0.19245
 11 O     0.00045   -0.00116    2.28932
 12 O     0.00153    0.03365    0.01711
 13 Mo    0.03036   -0.10502   -0.04273
 14 Mo   -0.01184    0.03759    0.02522
 15 O     0.02745    0.00743   -0.02282
 16 O    -0.02162    0.01269   -0.01524
 17 O     0.01687   -0.34551   -0.41800
 18 O     0.00723   -0.02052   -0.02936
 19 Mo   -0.01587    0.05218    0.14074
 20 Mo   -0.07693    0.31410    1.58140
 21 O    -0.11280   -0.14554   -0.31249
 22 O     0.10963   -0.07593   -0.18915
 23 O     0.02449    0.02773   -0.15309
 24 O     0.00332    0.00361    0.78881
 25 Mo   -0.00235   -0.03911   -3.10929
 26 Mo   -0.00005   -0.00270    2.36219
 27 O     2.47292    0.00006   -0.42633
 28 O    -2.47334   -0.00146   -0.42619
 29 O     0.00036    0.03057    2.37122
 30 O    -0.00022   -0.01588   -3.01862
 31 Mo    0.00246    0.23382    0.09535
 32 Mo    0.00476   -0.02422   -0.41271
 33 O     2.62819   -0.01687   -0.23965
 34 O    -2.63224   -0.01266   -0.24267
 35 O    -0.00092    0.07254    2.22313
 36 O    -0.00071   -0.04256    0.12281
 37 Mo    0.01438    0.14273    0.18049
 38 Mo   -0.00850    0.01055   -0.04366
 39 O    -0.00708   -0.03072   -0.01685
 40 O     0.00039   -0.03928   -0.01525
 41 O    -0.03198   -0.23561    0.70475
 42 O    -0.00259   -0.02550    0.04664
 43 Mo    0.05022   -0.15739    0.05255
 44 Mo    0.01833    0.02844   -3.05547
 45 O    -0.17726    0.35838    0.13106
 46 O     0.10750    0.40533    0.02235
 47 O     0.00502   -0.13510    0.12719
 48 O    -0.00236    0.00072    0.78699
 49 Mo   -0.00126    0.00017   -3.10647
 50 Mo   -0.00056    0.00012    2.35168
 51 O     2.46337    0.00059   -0.42645
 52 O    -2.46282   -0.00048   -0.42597
 53 O    -0.00037    0.01756    2.37534
 54 O    -0.00023    0.01226   -3.01712
 55 Mo    0.00415   -0.02575    0.29162
 56 Mo   -0.00348   -0.07005   -0.24224
 57 O     2.61125    0.02193   -0.25129
 58 O    -2.61673    0.02460   -0.25696
 59 O    -0.00363   -0.03242    2.41582
 60 O    -0.00378   -0.03475    0.08420
 61 Mo    0.02256    0.22200   -0.02098
 62 Mo   -0.00805   -0.06597   -0.01302
 63 O    -0.02370    0.00993    0.01246
 64 O     0.02615    0.02993    0.00182
 65 O    -0.00580   -0.00611    0.01088
 66 O     0.00303    0.00134    0.01368
 67 Mo    0.02543    0.39537   -0.04715
 68 Mo    0.03743    0.17983    0.18522
 69 O    -0.03137   -0.36111    0.63127
 70 O     0.00228   -0.34974    0.55797
 71 O    -0.00151   -0.06473   -0.14865
 72 N    -0.02256   -0.00947   -0.06945
 73 N    -0.00638   -0.01477    0.02070
 74 O    -0.02455    0.00587    0.01412
 75 H     0.01921   -0.09126   -0.00414

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.476549    1.520919   24.537105    ( 0.0000,  0.0000,  0.0000)
  73 N      3.612922    1.065743   25.637792    ( 0.0000,  0.0000,  0.0000)
  74 O      3.347928    1.964462   26.767631    ( 0.0000,  0.0000,  0.0000)
  75 H      3.037132    2.812496   26.367618    ( 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  21:47:48  -3.25   +inf  -637.472052    2      1      
iter:   2  21:50:13  -3.17  -2.87  -638.144025    3      1      
iter:   3  21:52:37  -3.46  -2.14  -637.434398    3      1      
iter:   4  21:55:01  -4.11  -3.62  -637.432684    3      1      
iter:   5  21:57:25  -4.43  -3.78  -637.433005    3      1      
iter:   6  21:59:50  -4.71  -4.01  -637.432311    2      1      
iter:   7  22:02:14  -4.80  -4.06  -637.433251    3      1      
iter:   8  22:04:39  -5.20  -4.03  -637.431812    2      1      
iter:   9  22:07:02  -5.45  -3.92  -637.432267    2      1      
iter:  10  22:09:27  -5.54  -4.29  -637.432464    2      1      
iter:  11  22:11:51  -5.81  -4.56  -637.432169    2      1      
iter:  12  22:14:15  -6.07  -4.32  -637.432383    2      1      
iter:  13  22:16:39  -6.35  -4.66  -637.432611    2      1      
iter:  14  22:19:05  -6.69  -4.65  -637.432341    2      1      
iter:  15  22:21:31  -6.97  -4.62  -637.432478    2      1      
iter:  16  22:23:57  -7.07  -4.94  -637.432536    2      1      
iter:  17  22:26:26  -7.43  -5.06  -637.432408    2      1      

Converged after 17 iterations.

Dipole moment: (-56.320138, -47.553574, -0.503280) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +213.956623
Potential:     -421.925004
External:        +0.000000
XC:            -441.786613
Entropy (-ST):   -1.306301
Local:          +12.975737
--------------------------
Free energy:   -638.085558
Extrapolated:  -637.432408

Fermi level: -5.34306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.25604    0.06560
  0   319     -5.25450    0.06490
  0   320     -5.21420    0.04802
  0   321     -5.12293    0.02214

  1   318     -5.48168    0.35555
  1   319     -5.44400    0.32574
  1   320     -5.42258    0.30620
  1   321     -5.37730    0.25990



Forces in eV/Ang:
  0 O    -0.00062    0.00515    0.78115
  1 Mo    0.00217    0.00063   -3.09339
  2 Mo   -0.00039    0.00217    2.36514
  3 O     2.47124    0.00196   -0.42278
  4 O    -2.47011    0.00069   -0.42359
  5 O     0.00116    0.01149    2.39279
  6 O    -0.00018    0.00353   -3.05354
  7 Mo   -0.00044   -0.17832    0.01304
  8 Mo   -0.00650    0.04787   -0.47911
  9 O     2.59602    0.02577   -0.18725
 10 O    -2.59481    0.03144   -0.19245
 11 O     0.00045   -0.00115    2.28941
 12 O     0.00161    0.03352    0.01655
 13 Mo    0.03151   -0.10621   -0.04189
 14 Mo   -0.01189    0.03759    0.02590
 15 O     0.02767    0.00749   -0.02264
 16 O    -0.02199    0.01283   -0.01509
 17 O     0.01761   -0.34197   -0.41944
 18 O     0.00723   -0.02064   -0.02882
 19 Mo   -0.01663    0.05163    0.13963
 20 Mo   -0.08034    0.30726    1.59590
 21 O    -0.10983   -0.15041   -0.31777
 22 O     0.10737   -0.07705   -0.18796
 23 O     0.02552    0.02795   -0.15063
 24 O     0.00348    0.00360    0.78834
 25 Mo   -0.00249   -0.03906   -3.10971
 26 Mo   -0.00005   -0.00268    2.36137
 27 O     2.47273    0.00010   -0.42673
 28 O    -2.47319   -0.00149   -0.42658
 29 O     0.00037    0.03057    2.37084
 30 O    -0.00023   -0.01586   -3.01923
 31 Mo    0.00254    0.23378    0.09486
 32 Mo    0.00501   -0.02428   -0.41270
 33 O     2.62829   -0.01695   -0.23967
 34 O    -2.63249   -0.01248   -0.24264
 35 O    -0.00085    0.07255    2.22333
 36 O    -0.00074   -0.04255    0.12247
 37 Mo    0.01350    0.14264    0.18150
 38 Mo   -0.00838    0.01093   -0.04316
 39 O    -0.00676   -0.03074   -0.01674
 40 O     0.00008   -0.03932   -0.01504
 41 O    -0.03262   -0.23609    0.70655
 42 O    -0.00287   -0.02510    0.04675
 43 Mo    0.04998   -0.15728    0.05058
 44 Mo    0.01619    0.02975   -3.05712
 45 O    -0.17289    0.35923    0.13368
 46 O     0.10429    0.40992    0.01676
 47 O     0.00535   -0.13653    0.13002
 48 O    -0.00250    0.00073    0.78651
 49 Mo   -0.00126    0.00019   -3.10681
 50 Mo   -0.00057    0.00010    2.35085
 51 O     2.46318    0.00062   -0.42687
 52 O    -2.46262   -0.00051   -0.42638
 53 O    -0.00041    0.01756    2.37499
 54 O    -0.00022    0.01225   -3.01770
 55 Mo    0.00420   -0.02575    0.29115
 56 Mo   -0.00357   -0.06994   -0.24245
 57 O     2.61133    0.02186   -0.25124
 58 O    -2.61691    0.02467   -0.25695
 59 O    -0.00367   -0.03245    2.41599
 60 O    -0.00405   -0.03446    0.08427
 61 Mo    0.02338    0.22191   -0.02041
 62 Mo   -0.00802   -0.06629   -0.01269
 63 O    -0.02348    0.00953    0.01283
 64 O     0.02568    0.03019    0.00209
 65 O    -0.00598   -0.00658    0.01121
 66 O     0.00324    0.00121    0.01419
 67 Mo    0.02524    0.39600   -0.05079
 68 Mo    0.03999    0.18110    0.18465
 69 O    -0.03148   -0.36072    0.63193
 70 O     0.00171   -0.34979    0.55936
 71 O    -0.00128   -0.06395   -0.14681
 72 N    -0.03597    0.02912   -0.01949
 73 N    -0.00269   -0.07724   -0.02837
 74 O    -0.01899    0.02189    0.00693
 75 H     0.00429   -0.07614   -0.01270

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.477038    1.518121   24.535627    ( 0.0000,  0.0000,  0.0000)
  73 N      3.619543    1.068313   25.638193    ( 0.0000,  0.0000,  0.0000)
  74 O      3.344507    1.959391   26.767666    ( 0.0000,  0.0000,  0.0000)
  75 H      3.022861    2.804884   26.371308    ( 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  22:46:27  -3.26   +inf  -637.464915    3      1      
iter:   2  22:48:52  -3.25  -2.92  -638.014117    3      1      
iter:   3  22:51:19  -3.56  -2.19  -637.432619    3      1      
iter:   4  22:53:45  -4.11  -3.75  -637.433380    3      1      
iter:   5  22:56:11  -4.51  -3.79  -637.432782    3      1      
iter:   6  22:58:37  -4.71  -4.07  -637.432486    3      1      
iter:   7  23:01:02  -4.82  -4.14  -637.433310    2      1      
iter:   8  23:03:29  -5.23  -4.05  -637.431812    2      1      
iter:   9  23:05:55  -5.49  -3.91  -637.432345    2      1      
iter:  10  23:08:22  -5.58  -4.30  -637.432915    2      1      
iter:  11  23:10:48  -5.86  -4.29  -637.432371    2      1      
iter:  12  23:13:15  -6.13  -4.44  -637.432361    2      1      
iter:  13  23:15:41  -6.40  -4.53  -637.432753    2      1      
iter:  14  23:18:08  -6.59  -4.54  -637.432536    2      1      
iter:  15  23:20:35  -6.82  -4.84  -637.432535    2      1      
iter:  16  23:23:02  -7.07  -4.90  -637.432610    2      1      
iter:  17  23:25:26  -7.35  -5.12  -637.432496    2      1      
iter:  18  23:27:51  -7.77  -4.91  -637.432599    2      1      

Converged after 18 iterations.

Dipole moment: (-56.323654, -47.550721, -0.492299) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.015611
Potential:     -421.954151
External:        +0.000000
XC:            -441.816594
Entropy (-ST):   -1.306034
Local:          +12.975552
--------------------------
Free energy:   -638.085616
Extrapolated:  -637.432599

Fermi level: -5.33273

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.24576    0.06562
  0   319     -5.24418    0.06490
  0   320     -5.20357    0.04791
  0   321     -5.11261    0.02214

  1   318     -5.47124    0.35547
  1   319     -5.43345    0.32554
  1   320     -5.41247    0.30641
  1   321     -5.36676    0.25967



Forces in eV/Ang:
  0 O    -0.00061    0.00516    0.78115
  1 Mo    0.00229    0.00055   -3.09304
  2 Mo   -0.00040    0.00217    2.36497
  3 O     2.47088    0.00198   -0.42276
  4 O    -2.46971    0.00066   -0.42360
  5 O     0.00119    0.01153    2.39235
  6 O    -0.00017    0.00354   -3.05340
  7 Mo   -0.00055   -0.17833    0.01276
  8 Mo   -0.00658    0.04781   -0.47894
  9 O     2.59587    0.02559   -0.18750
 10 O    -2.59448    0.03154   -0.19270
 11 O     0.00045   -0.00115    2.28912
 12 O     0.00168    0.03354    0.01560
 13 Mo    0.03268   -0.10704   -0.04220
 14 Mo   -0.01193    0.03761    0.02535
 15 O     0.02788    0.00762   -0.02303
 16 O    -0.02235    0.01305   -0.01552
 17 O     0.01834   -0.33880   -0.42321
 18 O     0.00725   -0.02074   -0.02909
 19 Mo   -0.01746    0.05094    0.13789
 20 Mo   -0.08348    0.30052    1.60737
 21 O    -0.10643   -0.15514   -0.32433
 22 O     0.10488   -0.07784   -0.18754
 23 O     0.02665    0.02805   -0.14784
 24 O     0.00364    0.00358    0.78834
 25 Mo   -0.00263   -0.03899   -3.10938
 26 Mo   -0.00006   -0.00267    2.36115
 27 O     2.47233    0.00013   -0.42673
 28 O    -2.47282   -0.00151   -0.42657
 29 O     0.00037    0.03054    2.37045
 30 O    -0.00024   -0.01586   -3.01908
 31 Mo    0.00261    0.23378    0.09460
 32 Mo    0.00527   -0.02432   -0.41279
 33 O     2.62794   -0.01702   -0.23992
 34 O    -2.63228   -0.01230   -0.24287
 35 O    -0.00078    0.07258    2.22302
 36 O    -0.00071   -0.04272    0.12170
 37 Mo    0.01266    0.14230    0.18139
 38 Mo   -0.00826    0.01130   -0.04365
 39 O    -0.00636   -0.03090   -0.01720
 40 O    -0.00030   -0.03943   -0.01545
 41 O    -0.03321   -0.23634    0.70736
 42 O    -0.00309   -0.02462    0.04663
 43 Mo    0.04948   -0.15639    0.04782
 44 Mo    0.01441    0.03109   -3.06148
 45 O    -0.16768    0.35982    0.13550
 46 O     0.10078    0.41385    0.01090
 47 O     0.00580   -0.13819    0.13253
 48 O    -0.00264    0.00074    0.78649
 49 Mo   -0.00126    0.00021   -3.10639
 50 Mo   -0.00059    0.00009    2.35065
 51 O     2.46278    0.00065   -0.42688
 52 O    -2.46221   -0.00053   -0.42639
 53 O    -0.00046    0.01755    2.37460
 54 O    -0.00022    0.01225   -3.01754
 55 Mo    0.00424   -0.02576    0.29083
 56 Mo   -0.00367   -0.06983   -0.24280
 57 O     2.61093    0.02181   -0.25142
 58 O    -2.61661    0.02474   -0.25717
 59 O    -0.00371   -0.03249    2.41573
 60 O    -0.00440   -0.03409    0.08393
 61 Mo    0.02418    0.22188   -0.02081
 62 Mo   -0.00795   -0.06656   -0.01354
 63 O    -0.02328    0.00916    0.01270
 64 O     0.02521    0.03045    0.00187
 65 O    -0.00619   -0.00701    0.01033
 66 O     0.00343    0.00095    0.01439
 67 Mo    0.02512    0.39643   -0.05548
 68 Mo    0.04259    0.18270    0.18453
 69 O    -0.03081   -0.36037    0.63132
 70 O     0.00032   -0.34982    0.55936
 71 O    -0.00106   -0.06282   -0.14516
 72 N    -0.05123    0.05074    0.01671
 73 N     0.04330   -0.11535   -0.06484
 74 O    -0.01406    0.04249    0.00138
 75 H     0.00404   -0.05974   -0.01661

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.476776    1.515394   24.533794    ( 0.0000,  0.0000,  0.0000)
  73 N      3.625941    1.071122   25.638325    ( 0.0000,  0.0000,  0.0000)
  74 O      3.341146    1.955383   26.768211    ( 0.0000,  0.0000,  0.0000)
  75 H      3.011809    2.796834   26.374085    ( 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  23:45:22  -3.36   +inf  -637.431922    3      1      
iter:   2  23:47:48  -3.77  -3.32  -637.528097    3      1      
iter:   3  23:50:15  -4.09  -2.66  -637.431861    3      1      
iter:   4  23:52:40  -4.44  -3.51  -637.432445    3      1      
iter:   5  23:55:07  -4.68  -4.03  -637.432893    3      1      
iter:   6  23:57:32  -4.81  -4.11  -637.432258    3      1      
iter:   7  23:59:59  -5.08  -4.16  -637.433122    2      1      
iter:   8  00:02:25  -5.25  -4.10  -637.432053    2      1      
iter:   9  00:04:49  -5.55  -4.24  -637.432257    2      1      
iter:  10  00:07:13  -5.79  -4.44  -637.432739    2      1      
iter:  11  00:09:38  -6.19  -4.36  -637.432438    2      1      
iter:  12  00:12:03  -6.32  -4.84  -637.432498    2      1      
iter:  13  00:14:28  -6.64  -4.94  -637.432566    2      1      
iter:  14  00:16:54  -6.90  -4.81  -637.432169    2      1      
iter:  15  00:19:19  -7.10  -4.46  -637.432439    2      1      
iter:  16  00:21:45  -7.47  -5.17  -637.432537    2      1      

Converged after 16 iterations.

Dipole moment: (-56.326507, -47.546904, -0.483674) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.107780
Potential:     -422.009529
External:        +0.000000
XC:            -441.854153
Entropy (-ST):   -1.305882
Local:          +12.976306
--------------------------
Free energy:   -638.085478
Extrapolated:  -637.432537

Fermi level: -5.32469

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.23778    0.06566
  0   319     -5.23615    0.06490
  0   320     -5.19534    0.04784
  0   321     -5.10455    0.02214

  1   318     -5.46307    0.35538
  1   319     -5.42531    0.32545
  1   320     -5.40458    0.30655
  1   321     -5.35858    0.25952



Forces in eV/Ang:
  0 O    -0.00061    0.00517    0.78107
  1 Mo    0.00240    0.00046   -3.09318
  2 Mo   -0.00041    0.00218    2.36438
  3 O     2.47067    0.00200   -0.42301
  4 O    -2.46945    0.00061   -0.42389
  5 O     0.00121    0.01156    2.39176
  6 O    -0.00016    0.00356   -3.05372
  7 Mo   -0.00067   -0.17835    0.01215
  8 Mo   -0.00663    0.04777   -0.47924
  9 O     2.59585    0.02539   -0.18806
 10 O    -2.59429    0.03161   -0.19329
 11 O     0.00045   -0.00115    2.28884
 12 O     0.00179    0.03351    0.01486
 13 Mo    0.03364   -0.10780   -0.04168
 14 Mo   -0.01197    0.03759    0.02515
 15 O     0.02817    0.00770   -0.02365
 16 O    -0.02276    0.01323   -0.01613
 17 O     0.01934   -0.33534   -0.42736
 18 O     0.00728   -0.02085   -0.02881
 19 Mo   -0.01760    0.05058    0.13669
 20 Mo   -0.08816    0.29454    1.61444
 21 O    -0.10333   -0.15996   -0.33026
 22 O     0.10189   -0.07958   -0.18771
 23 O     0.02780    0.02834   -0.14556
 24 O     0.00380    0.00357    0.78826
 25 Mo   -0.00277   -0.03891   -3.10952
 26 Mo   -0.00006   -0.00266    2.36052
 27 O     2.47208    0.00018   -0.42701
 28 O    -2.47260   -0.00152   -0.42683
 29 O     0.00037    0.03053    2.36989
 30 O    -0.00025   -0.01588   -3.01940
 31 Mo    0.00268    0.23380    0.09399
 32 Mo    0.00553   -0.02439   -0.41340
 33 O     2.62770   -0.01707   -0.24052
 34 O    -2.63220   -0.01211   -0.24344
 35 O    -0.00070    0.07261    2.22285
 36 O    -0.00076   -0.04278    0.12104
 37 Mo    0.01168    0.14189    0.18220
 38 Mo   -0.00814    0.01173   -0.04378
 39 O    -0.00591   -0.03094   -0.01785
 40 O    -0.00070   -0.03951   -0.01603
 41 O    -0.03387   -0.23685    0.70906
 42 O    -0.00333   -0.02404    0.04656
 43 Mo    0.04928   -0.15601    0.04609
 44 Mo    0.01239    0.03303   -3.06415
 45 O    -0.16259    0.36091    0.13793
 46 O     0.09713    0.41858    0.00538
 47 O     0.00610   -0.13946    0.13513
 48 O    -0.00278    0.00074    0.78638
 49 Mo   -0.00125    0.00022   -3.10645
 50 Mo   -0.00061    0.00007    2.35001
 51 O     2.46252    0.00068   -0.42717
 52 O    -2.46194   -0.00056   -0.42667
 53 O    -0.00050    0.01753    2.37405
 54 O    -0.00022    0.01228   -3.01784
 55 Mo    0.00429   -0.02576    0.29020
 56 Mo   -0.00377   -0.06970   -0.24371
 57 O     2.61069    0.02175   -0.25192
 58 O    -2.61645    0.02480   -0.25772
 59 O    -0.00374   -0.03255    2.41562
 60 O    -0.00465   -0.03375    0.08372
 61 Mo    0.02500    0.22185   -0.02046
 62 Mo   -0.00791   -0.06691   -0.01399
 63 O    -0.02314    0.00876    0.01233
 64 O     0.02483    0.03069    0.00144
 65 O    -0.00635   -0.00745    0.01034
 66 O     0.00358    0.00060    0.01475
 67 Mo    0.02507    0.39672   -0.05857
 68 Mo    0.04480    0.18365    0.18410
 69 O    -0.03088   -0.36002    0.63139
 70 O    -0.00032   -0.34979    0.56009
 71 O    -0.00074   -0.06223   -0.14362
 72 N    -0.05516    0.06699    0.07674
 73 N     0.06096   -0.19525   -0.11641
 74 O     0.03170    0.01483    0.01376
 75 H    -0.02921    0.01228   -0.04201

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.476163    1.513915   24.532405    ( 0.0000,  0.0000,  0.0000)
  73 N      3.633777    1.072025   25.636789    ( 0.0000,  0.0000,  0.0000)
  74 O      3.338302    1.951434   26.769702    ( 0.0000,  0.0000,  0.0000)
  75 H      2.997610    2.788199   26.376489    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:40:54  -3.28   +inf  -637.436820    3      1      
iter:   2  00:43:19  -3.41  -3.02  -637.829721    3      1      
iter:   3  00:45:44  -3.72  -2.33  -637.434102    3      1      
iter:   4  00:48:10  -4.29  -3.79  -637.433591    2      1      
iter:   5  00:50:36  -4.52  -3.89  -637.432764    3      1      
iter:   6  00:53:03  -4.71  -4.04  -637.432416    3      1      
iter:   7  00:55:30  -4.93  -4.05  -637.432942    2      1      
iter:   8  00:57:58  -5.05  -4.25  -637.431475    2      1      
iter:   9  01:00:24  -5.47  -3.67  -637.432858    3      1      
iter:  10  01:02:51  -5.69  -4.46  -637.433256    2      1      
iter:  11  01:05:18  -6.03  -4.29  -637.432894    2      1      
iter:  12  01:07:45  -6.28  -4.40  -637.432820    2      1      
iter:  13  01:10:10  -6.44  -4.71  -637.433056    2      1      
iter:  14  01:12:37  -6.62  -4.57  -637.432737    2      1      
iter:  15  01:15:04  -7.02  -4.77  -637.432742    2      1      
iter:  16  01:17:31  -7.22  -4.79  -637.432882    2      1      
iter:  17  01:19:58  -7.24  -5.09  -637.432764    2      1      
iter:  18  01:22:26  -7.69  -4.96  -637.432815    2      1      

Converged after 18 iterations.

Dipole moment: (-56.329737, -47.544482, -0.484648) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.120321
Potential:     -422.019716
External:        +0.000000
XC:            -441.855535
Entropy (-ST):   -1.306022
Local:          +12.975126
--------------------------
Free energy:   -638.085826
Extrapolated:  -637.432815

Fermi level: -5.32520

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.23809    0.06556
  0   319     -5.23674    0.06494
  0   320     -5.19621    0.04797
  0   321     -5.10502    0.02213

  1   318     -5.46315    0.35507
  1   319     -5.42598    0.32560
  1   320     -5.40499    0.30646
  1   321     -5.35927    0.25971



Forces in eV/Ang:
  0 O    -0.00060    0.00516    0.78114
  1 Mo    0.00250    0.00037   -3.09251
  2 Mo   -0.00042    0.00218    2.36539
  3 O     2.47131    0.00203   -0.42282
  4 O    -2.47005    0.00059   -0.42375
  5 O     0.00123    0.01154    2.39226
  6 O    -0.00016    0.00357   -3.05308
  7 Mo   -0.00077   -0.17830    0.01269
  8 Mo   -0.00666    0.04769   -0.47832
  9 O     2.59611    0.02525   -0.18804
 10 O    -2.59440    0.03172   -0.19329
 11 O     0.00046   -0.00117    2.28866
 12 O     0.00185    0.03322    0.01429
 13 Mo    0.03450   -0.10772   -0.04098
 14 Mo   -0.01203    0.03753    0.02577
 15 O     0.02804    0.00782   -0.02390
 16 O    -0.02278    0.01346   -0.01640
 17 O     0.02101   -0.33423   -0.43420
 18 O     0.00729   -0.02111   -0.02869
 19 Mo   -0.01766    0.04992    0.13617
 20 Mo   -0.09503    0.29381    1.61714
 21 O    -0.10243   -0.16274   -0.33312
 22 O     0.10045   -0.08026   -0.18619
 23 O     0.02867    0.02795   -0.14685
 24 O     0.00393    0.00354    0.78827
 25 Mo   -0.00289   -0.03882   -3.10884
 26 Mo   -0.00006   -0.00265    2.36148
 27 O     2.47270    0.00019   -0.42685
 28 O    -2.47325   -0.00156   -0.42666
 29 O     0.00039    0.03052    2.37041
 30 O    -0.00025   -0.01595   -3.01866
 31 Mo    0.00275    0.23374    0.09454
 32 Mo    0.00575   -0.02450   -0.41276
 33 O     2.62776   -0.01719   -0.24052
 34 O    -2.63239   -0.01198   -0.24341
 35 O    -0.00063    0.07261    2.22274
 36 O    -0.00073   -0.04270    0.12048
 37 Mo    0.01081    0.14165    0.18299
 38 Mo   -0.00806    0.01202   -0.04268
 39 O    -0.00591   -0.03114   -0.01818
 40 O    -0.00062   -0.03971   -0.01629
 41 O    -0.03426   -0.23853    0.71157
 42 O    -0.00361   -0.02369    0.04561
 43 Mo    0.04885   -0.15572    0.04437
 44 Mo    0.01044    0.03553   -3.06933
 45 O    -0.15725    0.36127    0.14028
 46 O     0.09352    0.42223   -0.00098
 47 O     0.00658   -0.13943    0.13477
 48 O    -0.00291    0.00078    0.78640
 49 Mo   -0.00125    0.00020   -3.10571
 50 Mo   -0.00062    0.00006    2.35097
 51 O     2.46314    0.00071   -0.42703
 52 O    -2.46255   -0.00059   -0.42651
 53 O    -0.00055    0.01756    2.37459
 54 O    -0.00022    0.01236   -3.01710
 55 Mo    0.00434   -0.02574    0.29071
 56 Mo   -0.00385   -0.06951   -0.24327
 57 O     2.61075    0.02170   -0.25188
 58 O    -2.61661    0.02488   -0.25770
 59 O    -0.00375   -0.03256    2.41557
 60 O    -0.00492   -0.03378    0.08346
 61 Mo    0.02579    0.22160   -0.01943
 62 Mo   -0.00787   -0.06701   -0.01329
 63 O    -0.02339    0.00853    0.01193
 64 O     0.02486    0.03103    0.00097
 65 O    -0.00658   -0.00791    0.01061
 66 O     0.00369    0.00050    0.01430
 67 Mo    0.02487    0.39640   -0.05968
 68 Mo    0.04677    0.18550    0.18287
 69 O    -0.03171   -0.35943    0.63089
 70 O    -0.00001   -0.34960    0.56026
 71 O    -0.00068   -0.06217   -0.14455
 72 N    -0.04926    0.05352    0.10373
 73 N     0.04317   -0.23677   -0.12604
 74 O     0.02167   -0.00613   -0.00172
 75 H    -0.03943    0.03309   -0.04151

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.475544    1.512676   24.531389    ( 0.0000,  0.0000,  0.0000)
  73 N      3.641625    1.072057   25.634890    ( 0.0000,  0.0000,  0.0000)
  74 O      3.334788    1.947664   26.771723    ( 0.0000,  0.0000,  0.0000)
  75 H      2.983294    2.780299   26.379201    ( 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  01:39:20  -3.28   +inf  -637.445054    3      1      
iter:   2  01:41:27  -3.65  -3.22  -637.550239    3      1      
iter:   3  01:43:33  -3.93  -2.51  -637.435949    3      1      
iter:   4  01:45:39  -4.33  -3.70  -637.433507    3      1      
iter:   5  01:47:44  -4.53  -3.81  -637.433768    3      1      
iter:   6  01:49:50  -4.89  -3.85  -637.433392    3      1      
iter:   7  01:51:56  -5.00  -4.12  -637.433410    2      1      
iter:   8  01:54:01  -5.09  -4.35  -637.434555    2      1      
iter:   9  01:56:07  -5.66  -3.96  -637.433009    2      1      
iter:  10  01:58:12  -5.81  -4.12  -637.433262    2      1      
iter:  11  02:00:19  -5.84  -4.51  -637.433576    2      1      
iter:  12  02:02:26  -6.20  -4.62  -637.433295    2      1      
iter:  13  02:04:33  -6.77  -4.61  -637.433334    2      1      
iter:  14  02:06:40  -6.87  -4.74  -637.433562    2      1      
iter:  15  02:08:47  -7.07  -4.66  -637.433469    2      1      
iter:  16  02:10:53  -7.12  -5.05  -637.433456    2      1      
iter:  17  02:12:58  -7.29  -5.09  -637.433493    2      1      
iter:  18  02:15:04  -7.50  -5.13  -637.433336    2      1      

Converged after 18 iterations.

Dipole moment: (-56.332708, -47.542751, -0.489651) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.087409
Potential:     -422.003606
External:        +0.000000
XC:            -441.839157
Entropy (-ST):   -1.306097
Local:          +12.975066
--------------------------
Free energy:   -638.086385
Extrapolated:  -637.433336

Fermi level: -5.32998

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.24290    0.06557
  0   319     -5.24156    0.06495
  0   320     -5.20118    0.04804
  0   321     -5.10971    0.02211

  1   318     -5.46763    0.35486
  1   319     -5.43100    0.32580
  1   320     -5.40969    0.30638
  1   321     -5.36419    0.25987



Forces in eV/Ang:
  0 O    -0.00060    0.00515    0.78082
  1 Mo    0.00260    0.00026   -3.09326
  2 Mo   -0.00043    0.00219    2.36477
  3 O     2.47172    0.00205   -0.42286
  4 O    -2.47042    0.00056   -0.42383
  5 O     0.00124    0.01151    2.39250
  6 O    -0.00015    0.00358   -3.05323
  7 Mo   -0.00086   -0.17828    0.01323
  8 Mo   -0.00669    0.04759   -0.47698
  9 O     2.59661    0.02509   -0.18744
 10 O    -2.59475    0.03178   -0.19271
 11 O     0.00046   -0.00118    2.28921
 12 O     0.00191    0.03295    0.01411
 13 Mo    0.03531   -0.10762   -0.03955
 14 Mo   -0.01206    0.03754    0.02713
 15 O     0.02818    0.00794   -0.02317
 16 O    -0.02307    0.01363   -0.01571
 17 O     0.02270   -0.33371   -0.43942
 18 O     0.00734   -0.02139   -0.02811
 19 Mo   -0.01754    0.04967    0.13870
 20 Mo   -0.10208    0.29658    1.61838
 21 O    -0.10156   -0.16551   -0.33480
 22 O     0.09897   -0.08119   -0.18396
 23 O     0.02930    0.02777   -0.14853
 24 O     0.00407    0.00354    0.78789
 25 Mo   -0.00301   -0.03869   -3.10958
 26 Mo   -0.00007   -0.00261    2.36083
 27 O     2.47308    0.00023   -0.42691
 28 O    -2.47365   -0.00158   -0.42671
 29 O     0.00040    0.03053    2.37069
 30 O    -0.00026   -0.01597   -3.01873
 31 Mo    0.00280    0.23372    0.09513
 32 Mo    0.00596   -0.02454   -0.41161
 33 O     2.62806   -0.01725   -0.23996
 34 O    -2.63282   -0.01182   -0.24281
 35 O    -0.00057    0.07258    2.22350
 36 O    -0.00075   -0.04262    0.12011
 37 Mo    0.00998    0.14178    0.18401
 38 Mo   -0.00795    0.01232   -0.04110
 39 O    -0.00562   -0.03131   -0.01754
 40 O    -0.00081   -0.03989   -0.01556
 41 O    -0.03470   -0.24047    0.71497
 42 O    -0.00385   -0.02307    0.04492
 43 Mo    0.04826   -0.15589    0.04618
 44 Mo    0.00879    0.03790   -3.07146
 45 O    -0.15261    0.36176    0.14406
 46 O     0.09052    0.42566   -0.00521
 47 O     0.00679   -0.13879    0.13464
 48 O    -0.00303    0.00080    0.78603
 49 Mo   -0.00125    0.00016   -3.10638
 50 Mo   -0.00063    0.00001    2.35032
 51 O     2.46350    0.00073   -0.42710
 52 O    -2.46290   -0.00061   -0.42658
 53 O    -0.00059    0.01760    2.37486
 54 O    -0.00023    0.01239   -3.01715
 55 Mo    0.00439   -0.02574    0.29127
 56 Mo   -0.00394   -0.06937   -0.24234
 57 O     2.61103    0.02165   -0.25127
 58 O    -2.61699    0.02495   -0.25712
 59 O    -0.00377   -0.03257    2.41641
 60 O    -0.00510   -0.03399    0.08353
 61 Mo    0.02650    0.22136   -0.01758
 62 Mo   -0.00782   -0.06721   -0.01212
 63 O    -0.02337    0.00829    0.01261
 64 O     0.02460    0.03134    0.00160
 65 O    -0.00681   -0.00844    0.01199
 66 O     0.00384    0.00015    0.01431
 67 Mo    0.02464    0.39591   -0.05705
 68 Mo    0.04851    0.18644    0.18213
 69 O    -0.03330   -0.35897    0.63148
 70 O     0.00111   -0.34946    0.56147
 71 O    -0.00051   -0.06285   -0.14520
 72 N    -0.03402    0.04523    0.12859
 73 N     0.03593   -0.22274   -0.11781
 74 O     0.02407   -0.01602   -0.02583
 75 H    -0.04299    0.02828   -0.04379

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.474863    1.511343   24.531068    ( 0.0000,  0.0000,  0.0000)
  73 N      3.650106    1.071121   25.632935    ( 0.0000,  0.0000,  0.0000)
  74 O      3.331136    1.943661   26.773500    ( 0.0000,  0.0000,  0.0000)
  75 H      2.968843    2.772004   26.381262    ( 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  02:32:48  -3.21   +inf  -637.501359    3      1      
iter:   2  02:34:53  -2.94  -2.75  -638.804257    3      1      
iter:   3  02:36:59  -3.29  -2.01  -637.442264    3      1      
iter:   4  02:39:05  -3.82  -3.16  -637.438130    3      1      
iter:   5  02:41:12  -4.30  -3.58  -637.436069    3      1      
iter:   6  02:43:18  -4.55  -3.86  -637.434348    3      1      
iter:   7  02:45:23  -4.81  -4.06  -637.433890    2      1      
iter:   8  02:47:28  -4.80  -3.98  -637.435749    3      1      
iter:   9  02:49:33  -5.20  -3.87  -637.434045    3      1      
iter:  10  02:51:38  -5.41  -4.21  -637.434986    3      1      
iter:  11  02:53:44  -5.66  -4.11  -637.434827    2      1      
iter:  12  02:55:50  -5.96  -4.21  -637.434459    2      1      
iter:  13  02:57:56  -6.35  -4.66  -637.434288    2      1      
iter:  14  03:00:02  -6.63  -4.75  -637.434503    2      1      
iter:  15  03:02:08  -6.80  -4.70  -637.434259    2      1      
iter:  16  03:04:14  -7.10  -4.82  -637.434455    2      1      
iter:  17  03:06:20  -7.37  -4.88  -637.434435    2      1      
iter:  18  03:08:26  -7.45  -4.97  -637.434358    2      1      

Converged after 18 iterations.

Dipole moment: (-56.335535, -47.542467, -0.496460) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.050752
Potential:     -421.989022
External:        +0.000000
XC:            -441.818527
Entropy (-ST):   -1.305792
Local:          +12.975335
--------------------------
Free energy:   -638.087254
Extrapolated:  -637.434358

Fermi level: -5.33685

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.24986    0.06562
  0   319     -5.24836    0.06493
  0   320     -5.20769    0.04791
  0   321     -5.11642    0.02208

  1   318     -5.47435    0.35475
  1   319     -5.43771    0.32567
  1   320     -5.41664    0.30646
  1   321     -5.37088    0.25967



Forces in eV/Ang:
  0 O    -0.00059    0.00515    0.78161
  1 Mo    0.00269    0.00015   -3.09406
  2 Mo   -0.00044    0.00220    2.36386
  3 O     2.47092    0.00206   -0.42311
  4 O    -2.46959    0.00052   -0.42411
  5 O     0.00126    0.01151    2.39190
  6 O    -0.00014    0.00359   -3.05398
  7 Mo   -0.00095   -0.17828    0.01282
  8 Mo   -0.00670    0.04744   -0.47679
  9 O     2.59674    0.02498   -0.18770
 10 O    -2.59474    0.03187   -0.19299
 11 O     0.00047   -0.00117    2.28933
 12 O     0.00196    0.03283    0.01322
 13 Mo    0.03613   -0.10719   -0.03946
 14 Mo   -0.01212    0.03759    0.02731
 15 O     0.02832    0.00814   -0.02313
 16 O    -0.02335    0.01390   -0.01565
 17 O     0.02463   -0.33379   -0.44363
 18 O     0.00741   -0.02169   -0.02785
 19 Mo   -0.01749    0.04956    0.13982
 20 Mo   -0.10975    0.30039    1.62029
 21 O    -0.10012   -0.16722   -0.33753
 22 O     0.09688   -0.08113   -0.18304
 23 O     0.03011    0.02755   -0.15061
 24 O     0.00419    0.00354    0.78858
 25 Mo   -0.00312   -0.03853   -3.11036
 26 Mo   -0.00007   -0.00261    2.35985
 27 O     2.47227    0.00026   -0.42718
 28 O    -2.47287   -0.00160   -0.42698
 29 O     0.00039    0.03051    2.37009
 30 O    -0.00027   -0.01597   -3.01944
 31 Mo    0.00284    0.23371    0.09477
 32 Mo    0.00618   -0.02457   -0.41153
 33 O     2.62801   -0.01735   -0.24024
 34 O    -2.63290   -0.01173   -0.24306
 35 O    -0.00050    0.07259    2.22378
 36 O    -0.00077   -0.04278    0.11935
 37 Mo    0.00929    0.14218    0.18341
 38 Mo   -0.00785    0.01261   -0.04092
 39 O    -0.00528   -0.03157   -0.01749
 40 O    -0.00107   -0.04011   -0.01547
 41 O    -0.03529   -0.24235    0.71747
 42 O    -0.00403   -0.02259    0.04443
 43 Mo    0.04779   -0.15558    0.04668
 44 Mo    0.00751    0.03844   -3.07457
 45 O    -0.14753    0.36103    0.14739
 46 O     0.08725    0.42750   -0.00901
 47 O     0.00703   -0.13846    0.13393
 48 O    -0.00314    0.00082    0.78675
 49 Mo   -0.00125    0.00009   -3.10709
 50 Mo   -0.00064    0.00001    2.34937
 51 O     2.46267    0.00076   -0.42739
 52 O    -2.46207   -0.00063   -0.42686
 53 O    -0.00062    0.01765    2.37428
 54 O    -0.00023    0.01238   -3.01785
 55 Mo    0.00444   -0.02572    0.29096
 56 Mo   -0.00405   -0.06924   -0.24247
 57 O     2.61100    0.02161   -0.25151
 58 O    -2.61705    0.02502   -0.25739
 59 O    -0.00379   -0.03263    2.41679
 60 O    -0.00532   -0.03408    0.08307
 61 Mo    0.02719    0.22123   -0.01683
 62 Mo   -0.00777   -0.06743   -0.01254
 63 O    -0.02326    0.00802    0.01269
 64 O     0.02423    0.03157    0.00163
 65 O    -0.00698   -0.00897    0.01247
 66 O     0.00391   -0.00016    0.01442
 67 Mo    0.02440    0.39509   -0.05610
 68 Mo    0.05030    0.18792    0.18185
 69 O    -0.03385   -0.35857    0.63064
 70 O     0.00116   -0.34928    0.56122
 71 O    -0.00028   -0.06292   -0.14627
 72 N    -0.01543    0.03208    0.13219
 73 N     0.02449   -0.17467   -0.10943
 74 O     0.02604   -0.02201   -0.04211
 75 H    -0.04044    0.01476   -0.04196

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O   HO                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.474297    1.509956   24.530899    ( 0.0000,  0.0000,  0.0000)
  73 N      3.658453    1.070435   25.631252    ( 0.0000,  0.0000,  0.0000)
  74 O      3.327537    1.939474   26.774688    ( 0.0000,  0.0000,  0.0000)
  75 H      2.954339    2.763816   26.383568    ( 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  03:26:11  -3.24   +inf  -637.444528    3      1      
iter:   2  03:28:17  -3.70  -3.25  -637.486902    3      1      
iter:   3  03:30:23  -3.98  -2.67  -637.449601    3      1      
iter:   4  03:32:29  -4.34  -3.12  -637.436700    3      1      
iter:   5  03:34:36  -4.51  -3.86  -637.434884    3      1      
iter:   6  03:36:42  -4.76  -3.95  -637.435602    3      1      
iter:   7  03:38:47  -4.96  -4.05  -637.434480    2      1      
iter:   8  03:40:53  -5.05  -3.93  -637.435820    2      1      
iter:   9  03:42:59  -5.41  -4.12  -637.434836    3      1      
iter:  10  03:45:05  -5.66  -4.09  -637.435639    3      1      
iter:  11  03:47:10  -5.93  -4.23  -637.435142    2      1      
iter:  12  03:49:16  -6.27  -4.83  -637.435062    2      1      
iter:  13  03:51:23  -6.58  -4.70  -637.435324    2      1      
iter:  14  03:53:29  -6.84  -4.67  -637.435158    2      1      
iter:  15  03:55:34  -7.10  -5.02  -637.435347    2      1      
iter:  16  03:57:40  -7.40  -4.67  -637.435165    2      1      
iter:  17  03:59:47  -7.46  -4.86  -637.435241    2      1      

Converged after 17 iterations.

Dipole moment: (-56.338352, -47.542016, -0.501646) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.013363
Potential:     -421.970249
External:        +0.000000
XC:            -441.802002
Entropy (-ST):   -1.305557
Local:          +12.976425
--------------------------
Free energy:   -638.088019
Extrapolated:  -637.435241

Fermi level: -5.34190

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.25482    0.06558
  0   319     -5.25337    0.06491
  0   320     -5.21263    0.04787
  0   321     -5.12135    0.02206

  1   318     -5.47912    0.35455
  1   319     -5.44258    0.32551
  1   320     -5.42174    0.30650
  1   321     -5.37588    0.25962



Forces in eV/Ang:
  0 O    -0.00058    0.00513    0.78196
  1 Mo    0.00278    0.00004   -3.09407
  2 Mo   -0.00045    0.00221    2.36418
  3 O     2.47071    0.00208   -0.42290
  4 O    -2.46934    0.00049   -0.42393
  5 O     0.00127    0.01152    2.39189
  6 O    -0.00012    0.00361   -3.05387
  7 Mo   -0.00104   -0.17827    0.01255
  8 Mo   -0.00671    0.04727   -0.47654
  9 O     2.59661    0.02488   -0.18793
 10 O    -2.59447    0.03196   -0.19323
 11 O     0.00048   -0.00118    2.28880
 12 O     0.00202    0.03275    0.01221
 13 Mo    0.03701   -0.10665   -0.04009
 14 Mo   -0.01220    0.03756    0.02678
 15 O     0.02841    0.00846   -0.02369
 16 O    -0.02357    0.01426   -0.01624
 17 O     0.02664   -0.33392   -0.44808
 18 O     0.00745   -0.02203   -0.02819
 19 Mo   -0.01749    0.04907    0.13994
 20 Mo   -0.11767    0.30418    1.62397
 21 O    -0.09837   -0.16911   -0.34132
 22 O     0.09471   -0.08111   -0.18298
 23 O     0.03108    0.02742   -0.15262
 24 O     0.00431    0.00352    0.78885
 25 Mo   -0.00322   -0.03836   -3.11031
 26 Mo   -0.00007   -0.00262    2.36017
 27 O     2.47203    0.00030   -0.42698
 28 O    -2.47266   -0.00161   -0.42677
 29 O     0.00039    0.03047    2.37009
 30 O    -0.00028   -0.01601   -3.01926
 31 Mo    0.00289    0.23374    0.09454
 32 Mo    0.00638   -0.02461   -0.41145
 33 O     2.62768   -0.01744   -0.24047
 34 O    -2.63267   -0.01164   -0.24326
 35 O    -0.00043    0.07264    2.22331
 36 O    -0.00078   -0.04289    0.11832
 37 Mo    0.00859    0.14256    0.18222
 38 Mo   -0.00772    0.01303   -0.04109
 39 O    -0.00500   -0.03193   -0.01806
 40 O    -0.00128   -0.04047   -0.01600
 41 O    -0.03580   -0.24392    0.71942
 42 O    -0.00421   -0.02194    0.04360
 43 Mo    0.04733   -0.15490    0.04656
 44 Mo    0.00638    0.03866   -3.07777
 45 O    -0.14261    0.36012    0.15021
 46 O     0.08404    0.42914   -0.01315
 47 O     0.00718   -0.13799    0.13359
 48 O    -0.00325    0.00085    0.78703
 49 Mo   -0.00124    0.00000   -3.10699
 50 Mo   -0.00066   -0.00001    2.34969
 51 O     2.46242    0.00078   -0.42721
 52 O    -2.46180   -0.00065   -0.42668
 53 O    -0.00065    0.01772    2.37430
 54 O    -0.00023    0.01240   -3.01768
 55 Mo    0.00449   -0.02573    0.29072
 56 Mo   -0.00413   -0.06911   -0.24257
 57 O     2.61070    0.02156   -0.25168
 58 O    -2.61684    0.02507   -0.25760
 59 O    -0.00382   -0.03270    2.41646
 60 O    -0.00551   -0.03421    0.08239
 61 Mo    0.02786    0.22106   -0.01648
 62 Mo   -0.00774   -0.06765   -0.01325
 63 O    -0.02322    0.00777    0.01215
 64 O     0.02394    0.03183    0.00104
 65 O    -0.00717   -0.00973    0.01235
 66 O     0.00399   -0.00062    0.01424
 67 Mo    0.02417    0.39434   -0.05604
 68 Mo    0.05207    0.18924    0.18035
 69 O    -0.03410   -0.35819    0.62875
 70 O     0.00087   -0.34906    0.55985
 71 O    -0.00001   -0.06314   -0.14729
 72 N     0.00563    0.02257    0.12643
 73 N     0.00568   -0.15607   -0.10152
 74 O     0.01675   -0.02468   -0.05015
 75 H    -0.04239   -0.00479   -0.03981

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O   HO                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.474499    1.508417   24.531622    ( 0.0000,  0.0000,  0.0000)
  73 N      3.667806    1.066975   25.627878    ( 0.0000,  0.0000,  0.0000)
  74 O      3.322818    1.935736   26.776466    ( 0.0000,  0.0000,  0.0000)
  75 H      2.939419    2.755163   26.384974    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:19:46  -3.11   +inf  -637.438114    3      1      
iter:   2  04:21:52  -3.59  -3.19  -637.571915    3      1      
iter:   3  04:23:57  -3.87  -2.59  -637.437811    3      1      
iter:   4  04:26:02  -4.22  -3.52  -637.439451    3      1      
iter:   5  04:28:07  -4.35  -3.61  -637.435833    3      1      
iter:   6  04:30:13  -4.64  -3.78  -637.437389    2      1      
iter:   7  04:32:19  -4.64  -3.83  -637.436721    2      1      
iter:   8  04:34:24  -5.05  -4.10  -637.436731    2      1      
iter:   9  04:36:32  -5.21  -4.20  -637.437991    2      1      
iter:  10  04:38:37  -5.40  -3.82  -637.435818    3      1      
iter:  11  04:40:42  -5.59  -4.01  -637.436140    2      1      
iter:  12  04:42:47  -5.97  -4.31  -637.436318    2      1      
iter:  13  04:44:53  -6.29  -4.59  -637.436294    2      1      
iter:  14  04:46:58  -6.58  -4.85  -637.436223    2      1      
iter:  15  04:49:04  -6.83  -4.78  -637.436547    2      1      
iter:  16  04:51:09  -6.97  -4.53  -637.436209    2      1      
iter:  17  04:53:14  -7.10  -4.81  -637.436330    2      1      
iter:  18  04:55:18  -7.34  -5.18  -637.436371    2      1      
iter:  19  04:57:24  -7.49  -5.09  -637.436289    2      1      

Converged after 19 iterations.

Dipole moment: (-56.340498, -47.545352, -0.518241) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.042870
Potential:     -422.019592
External:        +0.000000
XC:            -441.782267
Entropy (-ST):   -1.305613
Local:          +12.975506
--------------------------
Free energy:   -638.089096
Extrapolated:  -637.436289

Fermi level: -5.35765

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.27047    0.06553
  0   319     -5.26911    0.06490
  0   320     -5.22864    0.04796
  0   321     -5.13694    0.02203

  1   318     -5.49445    0.35425
  1   319     -5.45848    0.32565
  1   320     -5.43731    0.30633
  1   321     -5.39185    0.25986



Forces in eV/Ang:
  0 O    -0.00058    0.00511    0.78236
  1 Mo    0.00286   -0.00008   -3.09487
  2 Mo   -0.00046    0.00222    2.36423
  3 O     2.47109    0.00210   -0.42290
  4 O    -2.46970    0.00047   -0.42396
  5 O     0.00128    0.01148    2.39195
  6 O    -0.00012    0.00361   -3.05404
  7 Mo   -0.00112   -0.17826    0.01279
  8 Mo   -0.00671    0.04708   -0.47549
  9 O     2.59699    0.02474   -0.18775
 10 O    -2.59474    0.03198   -0.19306
 11 O     0.00048   -0.00119    2.28883
 12 O     0.00200    0.03255    0.01170
 13 Mo    0.03781   -0.10552   -0.03958
 14 Mo   -0.01227    0.03763    0.02693
 15 O     0.02843    0.00872   -0.02352
 16 O    -0.02371    0.01450   -0.01615
 17 O     0.02845   -0.33543   -0.45079
 18 O     0.00757   -0.02232   -0.02801
 19 Mo   -0.01796    0.04912    0.14427
 20 Mo   -0.12435    0.31154    1.62413
 21 O    -0.09792   -0.17039   -0.34165
 22 O     0.09457   -0.08009   -0.17951
 23 O     0.03152    0.02692   -0.15633
 24 O     0.00441    0.00351    0.78911
 25 Mo   -0.00330   -0.03817   -3.11106
 26 Mo   -0.00008   -0.00261    2.36019
 27 O     2.47240    0.00032   -0.42701
 28 O    -2.47305   -0.00163   -0.42679
 29 O     0.00039    0.03047    2.37021
 30 O    -0.00029   -0.01609   -3.01939
 31 Mo    0.00292    0.23374    0.09485
 32 Mo    0.00656   -0.02467   -0.41058
 33 O     2.62787   -0.01748   -0.24029
 34 O    -2.63295   -0.01152   -0.24305
 35 O    -0.00038    0.07259    2.22358
 36 O    -0.00077   -0.04304    0.11742
 37 Mo    0.00819    0.14323    0.18167
 38 Mo   -0.00763    0.01325   -0.04020
 39 O    -0.00481   -0.03230   -0.01792
 40 O    -0.00139   -0.04075   -0.01586
 41 O    -0.03621   -0.24702    0.72332
 42 O    -0.00432   -0.02130    0.04264
 43 Mo    0.04619   -0.15509    0.04988
 44 Mo    0.00577    0.04135   -3.08118
 45 O    -0.13820    0.35898    0.15467
 46 O     0.08236    0.42887   -0.01294
 47 O     0.00757   -0.13616    0.13151
 48 O    -0.00335    0.00090    0.78735
 49 Mo   -0.00125   -0.00012   -3.10767
 50 Mo   -0.00067   -0.00003    2.34973
 51 O     2.46279    0.00080   -0.42724
 52 O    -2.46216   -0.00067   -0.42671
 53 O    -0.00068    0.01780    2.37441
 54 O    -0.00024    0.01250   -3.01778
 55 Mo    0.00454   -0.02571    0.29098
 56 Mo   -0.00421   -0.06894   -0.24188
 57 O     2.61081    0.02153   -0.25150
 58 O    -2.61705    0.02513   -0.25746
 59 O    -0.00383   -0.03271    2.41688
 60 O    -0.00564   -0.03455    0.08179
 61 Mo    0.02833    0.22079   -0.01480
 62 Mo   -0.00767   -0.06780   -0.01298
 63 O    -0.02358    0.00763    0.01200
 64 O     0.02402    0.03208    0.00089
 65 O    -0.00742   -0.01031    0.01385
 66 O     0.00415   -0.00118    0.01401
 67 Mo    0.02394    0.39306   -0.05035
 68 Mo    0.05385    0.19091    0.17994
 69 O    -0.03595   -0.35760    0.62850
 70 O     0.00238   -0.34874    0.56014
 71 O     0.00006   -0.06448   -0.14936
 72 N     0.01931   -0.00584    0.04748
 73 N    -0.00869   -0.08247    0.00523
 74 O     0.02671   -0.04881   -0.04053
 75 H    -0.03184   -0.01853   -0.05017

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O   HO                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.473650    1.507207   24.532447    ( 0.0000,  0.0000,  0.0000)
  73 N      3.676542    1.064171   25.625724    ( 0.0000,  0.0000,  0.0000)
  74 O      3.318894    1.931145   26.776924    ( 0.0000,  0.0000,  0.0000)
  75 H      2.924214    2.746634   26.386352    ( 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  05:10:23  -3.18   +inf  -637.457570    3      1      
iter:   2  05:12:28  -3.43  -3.06  -637.691818    3      1      
iter:   3  05:14:35  -3.76  -2.36  -637.443909    3      1      
iter:   4  05:16:40  -4.17  -3.26  -637.439685    3      1      
iter:   5  05:18:46  -4.45  -3.67  -637.436796    3      1      
iter:   6  05:20:50  -4.68  -3.94  -637.437203    3      1      
iter:   7  05:22:56  -4.90  -4.05  -637.436339    2      1      
iter:   8  05:25:03  -4.91  -3.97  -637.437637    2      1      
iter:   9  05:27:10  -5.29  -4.06  -637.436717    3      1      
iter:  10  05:29:16  -5.57  -4.20  -637.437355    3      1      
iter:  11  05:31:20  -5.86  -4.22  -637.436832    2      1      
iter:  12  05:33:25  -6.17  -4.71  -637.436783    2      1      
iter:  13  05:35:30  -6.52  -4.67  -637.437150    2      1      
iter:  14  05:37:35  -6.77  -4.51  -637.436912    2      1      
iter:  15  05:39:40  -6.97  -5.00  -637.437006    2      1      
iter:  16  05:41:46  -7.19  -4.79  -637.436816    2      1      
iter:  17  05:43:51  -7.41  -4.79  -637.436964    2      1      

Converged after 17 iterations.

Dipole moment: (-56.343009, -47.548232, -0.528340) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +213.970883
Potential:     -421.979105
External:        +0.000000
XC:            -441.752169
Entropy (-ST):   -1.305294
Local:          +12.976073
--------------------------
Free energy:   -638.089612
Extrapolated:  -637.436964

Fermi level: -5.36753

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.28033    0.06552
  0   319     -5.27892    0.06487
  0   320     -5.23827    0.04787
  0   321     -5.14666    0.02199

  1   318     -5.50411    0.35409
  1   319     -5.46814    0.32545
  1   320     -5.44723    0.30637
  1   321     -5.40166    0.25978



Forces in eV/Ang:
  0 O    -0.00056    0.00509    0.78320
  1 Mo    0.00293   -0.00017   -3.09512
  2 Mo   -0.00046    0.00223    2.36414
  3 O     2.47060    0.00209   -0.42274
  4 O    -2.46919    0.00043   -0.42383
  5 O     0.00128    0.01148    2.39195
  6 O    -0.00010    0.00364   -3.05413
  7 Mo   -0.00119   -0.17826    0.01249
  8 Mo   -0.00669    0.04686   -0.47521
  9 O     2.59685    0.02470   -0.18805
 10 O    -2.59450    0.03206   -0.19337
 11 O     0.00050   -0.00118    2.28852
 12 O     0.00202    0.03247    0.01074
 13 Mo    0.03855   -0.10469   -0.04037
 14 Mo   -0.01236    0.03761    0.02654
 15 O     0.02854    0.00905   -0.02374
 16 O    -0.02393    0.01484   -0.01637
 17 O     0.03106   -0.33750   -0.45446
 18 O     0.00763   -0.02275   -0.02833
 19 Mo   -0.01780    0.04864    0.14551
 20 Mo   -0.13410    0.31941    1.63141
 21 O    -0.09654   -0.17104   -0.34418
 22 O     0.09267   -0.07935   -0.17925
 23 O     0.03266    0.02664   -0.15961
 24 O     0.00450    0.00351    0.78983
 25 Mo   -0.00338   -0.03796   -3.11124
 26 Mo   -0.00008   -0.00261    2.36006
 27 O     2.47189    0.00036   -0.42685
 28 O    -2.47257   -0.00163   -0.42663
 29 O     0.00039    0.03043    2.37017
 30 O    -0.00030   -0.01610   -3.01938
 31 Mo    0.00294    0.23379    0.09462
 32 Mo    0.00671   -0.02468   -0.41034
 33 O     2.62757   -0.01758   -0.24060
 34 O    -2.63273   -0.01149   -0.24333
 35 O    -0.00032    0.07261    2.22336
 36 O    -0.00074   -0.04329    0.11651
 37 Mo    0.00773    0.14435    0.17967
 38 Mo   -0.00755    0.01364   -0.04036
 39 O    -0.00451   -0.03273   -0.01811
 40 O    -0.00162   -0.04113   -0.01601
 41 O    -0.03652   -0.24916    0.72525
 42 O    -0.00451   -0.02074    0.04185
 43 Mo    0.04577   -0.15430    0.05104
 44 Mo    0.00512    0.04059   -3.08272
 45 O    -0.13395    0.35725    0.15786
 46 O     0.07966    0.42871   -0.01556
 47 O     0.00773   -0.13528    0.13029
 48 O    -0.00343    0.00093    0.78812
 49 Mo   -0.00125   -0.00025   -3.10782
 50 Mo   -0.00068   -0.00005    2.34961
 51 O     2.46225    0.00082   -0.42711
 52 O    -2.46161   -0.00069   -0.42658
 53 O    -0.00071    0.01789    2.37440
 54 O    -0.00024    0.01248   -3.01779
 55 Mo    0.00459   -0.02573    0.29081
 56 Mo   -0.00429   -0.06882   -0.24175
 57 O     2.61056    0.02150   -0.25180
 58 O    -2.61688    0.02517   -0.25778
 59 O    -0.00384   -0.03278    2.41681
 60 O    -0.00578   -0.03486    0.08109
 61 Mo    0.02887    0.22064   -0.01434
 62 Mo   -0.00764   -0.06800   -0.01372
 63 O    -0.02346    0.00749    0.01173
 64 O     0.02364    0.03230    0.00062
 65 O    -0.00759   -0.01121    0.01381
 66 O     0.00420   -0.00166    0.01381
 67 Mo    0.02369    0.39188   -0.04848
 68 Mo    0.05526    0.19255    0.17952
 69 O    -0.03636   -0.35727    0.62656
 70 O     0.00239   -0.34847    0.55870
 71 O     0.00043   -0.06473   -0.15105
 72 N     0.04524   -0.03294    0.00560
 73 N    -0.04914    0.00752    0.04490
 74 O     0.03279   -0.05318   -0.03281
 75 H    -0.02516   -0.06592   -0.05060

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O   HO                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.473068    1.505734   24.533052    ( 0.0000,  0.0000,  0.0000)
  73 N      3.684925    1.062246   25.624003    ( 0.0000,  0.0000,  0.0000)
  74 O      3.315010    1.926447   26.777349    ( 0.0000,  0.0000,  0.0000)
  75 H      2.909104    2.737956   26.387982    ( 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  06:11:47  -3.22   +inf  -637.438047    3      1      
iter:   2  06:13:52  -3.65  -3.20  -637.593913    3      1      
iter:   3  06:15:56  -3.92  -2.55  -637.438349    3      1      
iter:   4  06:18:01  -4.34  -3.63  -637.439305    3      1      
iter:   5  06:20:07  -4.46  -3.68  -637.436664    3      1      
iter:   6  06:22:12  -4.77  -3.85  -637.437950    3      1      
iter:   7  06:24:18  -4.89  -3.92  -637.437307    2      1      
iter:   8  06:26:22  -5.06  -4.22  -637.437433    2      1      
iter:   9  06:28:28  -5.36  -4.37  -637.438219    2      1      
iter:  10  06:30:34  -5.62  -4.00  -637.436799    2      1      
iter:  11  06:32:41  -5.94  -4.12  -637.437149    2      1      
iter:  12  06:34:47  -6.11  -4.49  -637.437300    2      1      
iter:  13  06:36:53  -6.44  -4.60  -637.437202    2      1      
iter:  14  06:38:58  -6.73  -4.90  -637.437108    2      1      
iter:  15  06:41:03  -7.02  -4.72  -637.437439    2      1      
iter:  16  06:43:07  -7.11  -4.60  -637.437178    2      1      
iter:  17  06:45:12  -7.27  -5.05  -637.437248    2      1      
iter:  18  06:47:18  -7.63  -5.21  -637.437274    2      1      

Converged after 18 iterations.

Dipole moment: (-56.345860, -47.550219, -0.536029) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +213.924291
Potential:     -421.955200
External:        +0.000000
XC:            -441.728929
Entropy (-ST):   -1.305208
Local:          +12.975168
--------------------------
Free energy:   -638.089878
Extrapolated:  -637.437274

Fermi level: -5.37491

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.28778    0.06555
  0   319     -5.28629    0.06487
  0   320     -5.24564    0.04787
  0   321     -5.15388    0.02196

  1   318     -5.51122    0.35389
  1   319     -5.47564    0.32555
  1   320     -5.45450    0.30626
  1   321     -5.40913    0.25988



Forces in eV/Ang:
  0 O    -0.00056    0.00508    0.78351
  1 Mo    0.00300   -0.00028   -3.09589
  2 Mo   -0.00047    0.00225    2.36367
  3 O     2.47055    0.00211   -0.42294
  4 O    -2.46911    0.00041   -0.42406
  5 O     0.00128    0.01144    2.39150
  6 O    -0.00009    0.00365   -3.05488
  7 Mo   -0.00126   -0.17827    0.01211
  8 Mo   -0.00666    0.04671   -0.47503
  9 O     2.59729    0.02458   -0.18817
 10 O    -2.59483    0.03209   -0.19350
 11 O     0.00051   -0.00117    2.28861
 12 O     0.00203    0.03230    0.01010
 13 Mo    0.03923   -0.10383   -0.03934
 14 Mo   -0.01243    0.03768    0.02743
 15 O     0.02879    0.00934   -0.02339
 16 O    -0.02427    0.01514   -0.01606
 17 O     0.03303   -0.33847   -0.45631
 18 O     0.00772   -0.02309   -0.02751
 19 Mo   -0.01801    0.04849    0.14700
 20 Mo   -0.14138    0.32405    1.64158
 21 O    -0.09544   -0.17271   -0.34593
 22 O     0.09164   -0.07909   -0.17797
 23 O     0.03340    0.02656   -0.16260
 24 O     0.00459    0.00352    0.79004
 25 Mo   -0.00345   -0.03778   -3.11195
 26 Mo   -0.00008   -0.00260    2.35956
 27 O     2.47183    0.00039   -0.42707
 28 O    -2.47253   -0.00164   -0.42684
 29 O     0.00039    0.03044    2.36975
 30 O    -0.00030   -0.01616   -3.02009
 31 Mo    0.00298    0.23380    0.09430
 32 Mo    0.00687   -0.02472   -0.41034
 33 O     2.62783   -0.01763   -0.24073
 34 O    -2.63307   -0.01138   -0.24344
 35 O    -0.00027    0.07260    2.22368
 36 O    -0.00075   -0.04341    0.11568
 37 Mo    0.00725    0.14538    0.17959
 38 Mo   -0.00747    0.01395   -0.03910
 39 O    -0.00413   -0.03310   -0.01774
 40 O    -0.00194   -0.04145   -0.01562
 41 O    -0.03701   -0.25156    0.72899
 42 O    -0.00465   -0.02014    0.04146
 43 Mo    0.04551   -0.15438    0.05216
 44 Mo    0.00410    0.04087   -3.08523
 45 O    -0.12971    0.35646    0.16103
 46 O     0.07697    0.42946   -0.01758
 47 O     0.00808   -0.13420    0.12901
 48 O    -0.00352    0.00095    0.78836
 49 Mo   -0.00125   -0.00036   -3.10848
 50 Mo   -0.00069   -0.00007    2.34912
 51 O     2.46218    0.00083   -0.42735
 52 O    -2.46152   -0.00072   -0.42681
 53 O    -0.00073    0.01795    2.37396
 54 O    -0.00024    0.01253   -3.01849
 55 Mo    0.00464   -0.02571    0.29047
 56 Mo   -0.00436   -0.06870   -0.24193
 57 O     2.61079    0.02146   -0.25191
 58 O    -2.61719    0.02522   -0.25793
 59 O    -0.00385   -0.03282    2.41726
 60 O    -0.00589   -0.03506    0.08057
 61 Mo    0.02932    0.22045   -0.01237
 62 Mo   -0.00759   -0.06827   -0.01301
 63 O    -0.02348    0.00729    0.01195
 64 O     0.02344    0.03248    0.00082
 65 O    -0.00779   -0.01205    0.01572
 66 O     0.00431   -0.00213    0.01404
 67 Mo    0.02351    0.39075   -0.04675
 68 Mo    0.05689    0.19426    0.17761
 69 O    -0.03779   -0.35680    0.62600
 70 O     0.00348   -0.34822    0.55866
 71 O     0.00066   -0.06546   -0.15279
 72 N     0.06685   -0.05105   -0.02297
 73 N    -0.06031    0.07619    0.07291
 74 O     0.05730   -0.03527   -0.02365
 75 H    -0.00106   -0.10269   -0.04854

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O   HO                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.472923    1.505551   24.533873    ( 0.0000,  0.0000,  0.0000)
  73 N      3.683928    1.062142   25.624879    ( 0.0000,  0.0000,  0.0000)
  74 O      3.316736    1.925707   26.775728    ( 0.0000,  0.0000,  0.0000)
  75 H      2.909919    2.736432   26.386171    ( 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  07:05:07  -4.29   +inf  -637.437453    3      1      
iter:   2  07:07:12  -3.87  -3.20  -637.617844    3      1      
iter:   3  07:09:17  -4.15  -2.52  -637.437058    3      1      
iter:   4  07:11:23  -4.78  -3.64  -637.437462    3      1      
iter:   5  07:13:29  -5.22  -4.10  -637.437626    3      1      
iter:   6  07:15:36  -5.44  -4.46  -637.437593    2      1      
iter:   7  07:17:42  -5.80  -4.55  -637.437993    2      1      
iter:   8  07:19:48  -5.82  -4.32  -637.437015    2      1      
iter:   9  07:21:54  -5.99  -4.10  -637.437581    2      1      
iter:  10  07:24:00  -6.43  -4.39  -637.437690    2      1      
iter:  11  07:26:05  -6.51  -4.67  -637.437681    2      1      
iter:  12  07:28:10  -6.48  -4.79  -637.437400    2      1      
iter:  13  07:30:16  -6.59  -4.59  -637.437740    2      1      
iter:  14  07:32:21  -7.06  -4.81  -637.437638    2      1      
iter:  15  07:34:27  -7.44  -5.25  -637.437608    2      1      

Converged after 15 iterations.

Dipole moment: (-56.346308, -47.552551, -0.531052) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +213.983339
Potential:     -421.988380
External:        +0.000000
XC:            -441.757032
Entropy (-ST):   -1.305308
Local:          +12.977119
--------------------------
Free energy:   -638.090262
Extrapolated:  -637.437608

Fermi level: -5.36997

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.28271    0.06549
  0   319     -5.28138    0.06488
  0   320     -5.24091    0.04794
  0   321     -5.14900    0.02197

  1   318     -5.50621    0.35384
  1   319     -5.47073    0.32558
  1   320     -5.44951    0.30622
  1   321     -5.40428    0.25997



Forces in eV/Ang:
  0 O    -0.00055    0.00507    0.78297
  1 Mo    0.00299   -0.00025   -3.09533
  2 Mo   -0.00047    0.00224    2.36419
  3 O     2.47099    0.00211   -0.42278
  4 O    -2.46955    0.00041   -0.42389
  5 O     0.00127    0.01144    2.39199
  6 O    -0.00010    0.00364   -3.05407
  7 Mo   -0.00125   -0.17824    0.01255
  8 Mo   -0.00664    0.04670   -0.47465
  9 O     2.59722    0.02461   -0.18799
 10 O    -2.59478    0.03210   -0.19333
 11 O     0.00051   -0.00119    2.28861
 12 O     0.00200    0.03236    0.01039
 13 Mo    0.03907   -0.10380   -0.03958
 14 Mo   -0.01241    0.03764    0.02703
 15 O     0.02860    0.00936   -0.02338
 16 O    -0.02405    0.01512   -0.01611
 17 O     0.03295   -0.33877   -0.45322
 18 O     0.00773   -0.02312   -0.02795
 19 Mo   -0.01831    0.04836    0.14658
 20 Mo   -0.14076    0.32256    1.65155
 21 O    -0.09520   -0.17251   -0.34578
 22 O     0.09186   -0.07878   -0.17851
 23 O     0.03303    0.02713   -0.16095
 24 O     0.00456    0.00352    0.78949
 25 Mo   -0.00344   -0.03779   -3.11139
 26 Mo   -0.00008   -0.00261    2.36008
 27 O     2.47226    0.00038   -0.42691
 28 O    -2.47296   -0.00164   -0.42668
 29 O     0.00038    0.03044    2.37022
 30 O    -0.00030   -0.01620   -3.01927
 31 Mo    0.00298    0.23378    0.09473
 32 Mo    0.00682   -0.02472   -0.40995
 33 O     2.62778   -0.01765   -0.24055
 34 O    -2.63302   -0.01141   -0.24326
 35 O    -0.00028    0.07262    2.22361
 36 O    -0.00075   -0.04345    0.11592
 37 Mo    0.00729    0.14577    0.17904
 38 Mo   -0.00747    0.01394   -0.03926
 39 O    -0.00435   -0.03311   -0.01778
 40 O    -0.00173   -0.04150   -0.01564
 41 O    -0.03698   -0.25140    0.72789
 42 O    -0.00467   -0.02025    0.04144
 43 Mo    0.04602   -0.15447    0.05242
 44 Mo    0.00399    0.03947   -3.08270
 45 O    -0.13147    0.35580    0.16197
 46 O     0.07764    0.42884   -0.01633
 47 O     0.00805   -0.13467    0.13078
 48 O    -0.00350    0.00095    0.78782
 49 Mo   -0.00125   -0.00037   -3.10792
 50 Mo   -0.00069   -0.00006    2.34965
 51 O     2.46262    0.00083   -0.42719
 52 O    -2.46197   -0.00071   -0.42665
 53 O    -0.00072    0.01795    2.37443
 54 O    -0.00024    0.01257   -3.01769
 55 Mo    0.00464   -0.02572    0.29088
 56 Mo   -0.00433   -0.06869   -0.24149
 57 O     2.61076    0.02148   -0.25172
 58 O    -2.61716    0.02521   -0.25773
 59 O    -0.00385   -0.03282    2.41721
 60 O    -0.00586   -0.03505    0.08076
 61 Mo    0.02922    0.22045   -0.01277
 62 Mo   -0.00761   -0.06821   -0.01296
 63 O    -0.02369    0.00735    0.01180
 64 O     0.02369    0.03250    0.00067
 65 O    -0.00781   -0.01202    0.01553
 66 O     0.00433   -0.00206    0.01383
 67 Mo    0.02353    0.39104   -0.04726
 68 Mo    0.05684    0.19422    0.17797
 69 O    -0.03759   -0.35689    0.62653
 70 O     0.00333   -0.34824    0.55908
 71 O     0.00058   -0.06535   -0.15136
 72 N     0.06594   -0.04031   -0.06722
 73 N    -0.02689    0.03748    0.07227
 74 O     0.03105   -0.02945    0.01512
 75 H    -0.00169   -0.09009   -0.05167

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O   HO                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.473766    1.505955   24.535229    ( 0.0000,  0.0000,  0.0000)
  73 N      3.675077    1.061913   25.627969    ( 0.0000,  0.0000,  0.0000)
  74 O      3.323566    1.927368   26.771837    ( 0.0000,  0.0000,  0.0000)
  75 H      2.922734    2.738362   26.379625    ( 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  07:44:56  -3.12   +inf  -637.442016    3      1      
iter:   2  07:47:02  -3.56  -3.20  -637.574635    3      1      
iter:   3  07:49:07  -3.82  -2.57  -637.440472    3      1      
iter:   4  07:51:14  -4.11  -3.10  -637.439953    3      1      
iter:   5  07:53:21  -4.37  -3.44  -637.439892    3      1      
iter:   6  07:55:26  -4.55  -3.71  -637.437710    3      1      
iter:   7  07:57:31  -4.71  -3.86  -637.439433    2      1      
iter:   8  07:59:36  -4.79  -3.80  -637.437503    2      1      
iter:   9  08:01:41  -5.18  -4.08  -637.437493    2      1      
iter:  10  08:03:47  -5.36  -4.10  -637.439311    3      1      
iter:  11  08:05:53  -5.45  -3.81  -637.437539    3      1      
iter:  12  08:08:01  -5.96  -4.31  -637.437989    2      1      
iter:  13  08:10:20  -6.34  -4.58  -637.437798    2      1      
iter:  14  08:12:27  -6.62  -4.63  -637.438020    2      1      
iter:  15  08:14:33  -6.82  -4.65  -637.437904    1      1      
iter:  16  08:16:38  -6.87  -4.89  -637.437808    2      1      
iter:  17  08:18:45  -7.15  -4.84  -637.438020    2      1      
iter:  18  08:20:50  -7.25  -4.73  -637.437798    2      1      
iter:  19  08:22:56  -7.72  -4.97  -637.437891    2      1      

Converged after 19 iterations.

Dipole moment: (-56.345015, -47.560091, -0.516507) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.175024
Potential:     -422.104252
External:        +0.000000
XC:            -441.831651
Entropy (-ST):   -1.305399
Local:          +12.975688
--------------------------
Free energy:   -638.090590
Extrapolated:  -637.437891

Fermi level: -5.35596

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.26882    0.06555
  0   319     -5.26740    0.06489
  0   320     -5.22682    0.04791
  0   321     -5.13520    0.02201

  1   318     -5.49257    0.35411
  1   319     -5.45673    0.32558
  1   320     -5.43557    0.30628
  1   321     -5.39020    0.25990



Forces in eV/Ang:
  0 O    -0.00056    0.00508    0.78267
  1 Mo    0.00290   -0.00012   -3.09460
  2 Mo   -0.00046    0.00224    2.36456
  3 O     2.47086    0.00210   -0.42273
  4 O    -2.46946    0.00044   -0.42380
  5 O     0.00126    0.01144    2.39181
  6 O    -0.00011    0.00362   -3.05445
  7 Mo   -0.00117   -0.17827    0.01230
  8 Mo   -0.00662    0.04688   -0.47558
  9 O     2.59702    0.02472   -0.18806
 10 O    -2.59472    0.03202   -0.19338
 11 O     0.00050   -0.00115    2.28885
 12 O     0.00195    0.03257    0.01118
 13 Mo    0.03835   -0.10454   -0.03972
 14 Mo   -0.01234    0.03763    0.02648
 15 O     0.02857    0.00909   -0.02320
 16 O    -0.02388    0.01481   -0.01594
 17 O     0.03102   -0.33892   -0.44466
 18 O     0.00762   -0.02285   -0.02806
 19 Mo   -0.01863    0.04786    0.14328
 20 Mo   -0.13294    0.31701    1.65657
 21 O    -0.09541   -0.17114   -0.34528
 22 O     0.09343   -0.07825   -0.18034
 23 O     0.03296    0.02833   -0.15569
 24 O     0.00444    0.00353    0.78929
 25 Mo   -0.00334   -0.03795   -3.11068
 26 Mo   -0.00007   -0.00261    2.36051
 27 O     2.47215    0.00035   -0.42684
 28 O    -2.47283   -0.00163   -0.42662
 29 O     0.00038    0.03045    2.37002
 30 O    -0.00030   -0.01612   -3.01972
 31 Mo    0.00295    0.23378    0.09443
 32 Mo    0.00659   -0.02466   -0.41067
 33 O     2.62779   -0.01758   -0.24060
 34 O    -2.63292   -0.01151   -0.24334
 35 O    -0.00034    0.07262    2.22353
 36 O    -0.00072   -0.04344    0.11696
 37 Mo    0.00784    0.14614    0.17905
 38 Mo   -0.00757    0.01371   -0.04016
 39 O    -0.00456   -0.03277   -0.01757
 40 O    -0.00161   -0.04122   -0.01543
 41 O    -0.03654   -0.24916    0.72455
 42 O    -0.00454   -0.02092    0.04272
 43 Mo    0.04695   -0.15410    0.05107
 44 Mo    0.00506    0.03751   -3.07697
 45 O    -0.13851    0.35533    0.16001
 46 O     0.08185    0.42641   -0.01221
 47 O     0.00772   -0.13629    0.13281
 48 O    -0.00339    0.00092    0.78760
 49 Mo   -0.00125   -0.00031   -3.10730
 50 Mo   -0.00068   -0.00004    2.35008
 51 O     2.46252    0.00080   -0.42710
 52 O    -2.46188   -0.00068   -0.42656
 53 O    -0.00069    0.01789    2.37421
 54 O    -0.00024    0.01249   -3.01816
 55 Mo    0.00459   -0.02573    0.29062
 56 Mo   -0.00421   -0.06885   -0.24197
 57 O     2.61078    0.02153   -0.25183
 58 O    -2.61708    0.02514   -0.25779
 59 O    -0.00383   -0.03277    2.41698
 60 O    -0.00567   -0.03486    0.08133
 61 Mo    0.02859    0.22068   -0.01382
 62 Mo   -0.00769   -0.06812   -0.01310
 63 O    -0.02353    0.00754    0.01216
 64 O     0.02381    0.03225    0.00104
 65 O    -0.00765   -0.01160    0.01503
 66 O     0.00428   -0.00168    0.01418
 67 Mo    0.02370    0.39214   -0.05070
 68 Mo    0.05537    0.19212    0.17764
 69 O    -0.03631   -0.35768    0.62698
 70 O     0.00246   -0.34869    0.55890
 71 O     0.00065   -0.06442   -0.14941
 72 N     0.03104    0.00451   -0.12670
 73 N     0.00541   -0.04805    0.07619
 74 O     0.01461   -0.03274    0.05347
 75 H    -0.02073   -0.02073   -0.05297

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O   HO                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.475627    1.507099   24.536439    ( 0.0000,  0.0000,  0.0000)
  73 N      3.666251    1.060080   25.631509    ( 0.0000,  0.0000,  0.0000)
  74 O      3.330728    1.928551   26.769045    ( 0.0000,  0.0000,  0.0000)
  75 H      2.932857    2.738721   26.372028    ( 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  08:39:30  -3.14   +inf  -637.437458    3      1      
iter:   2  08:41:35  -3.72  -3.71  -637.450191    3      1      
iter:   3  08:43:41  -3.99  -3.18  -637.437086    3      1      
iter:   4  08:45:47  -4.13  -3.52  -637.439409    3      1      
iter:   5  08:47:52  -4.39  -3.73  -637.438164    3      1      
iter:   6  08:49:58  -4.73  -3.71  -637.437450    3      1      
iter:   7  08:52:03  -4.85  -3.95  -637.437985    2      1      
iter:   8  08:54:10  -5.07  -4.24  -637.437016    2      1      
iter:   9  08:56:16  -5.48  -3.92  -637.437743    2      1      
iter:  10  08:58:23  -5.55  -4.45  -637.437712    2      1      
iter:  11  09:00:29  -5.83  -4.62  -637.437821    2      1      
iter:  12  09:02:35  -6.35  -4.56  -637.437895    2      1      
iter:  13  09:04:42  -6.53  -4.48  -637.437993    2      1      
iter:  14  09:06:48  -6.74  -4.66  -637.437286    2      1      
iter:  15  09:08:54  -6.83  -4.17  -637.437881    2      1      
iter:  16  09:10:59  -6.93  -5.01  -637.437927    2      1      
iter:  17  09:13:04  -7.26  -4.87  -637.437745    2      1      
iter:  18  09:15:10  -7.51  -4.84  -637.437835    2      1      

Converged after 18 iterations.

Dipole moment: (-56.344415, -47.570201, -0.505129) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.133582
Potential:     -422.045494
External:        +0.000000
XC:            -441.849405
Entropy (-ST):   -1.305505
Local:          +12.976235
--------------------------
Free energy:   -638.090587
Extrapolated:  -637.437835

Fermi level: -5.34504

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.25796    0.06558
  0   319     -5.25650    0.06490
  0   320     -5.21591    0.04792
  0   321     -5.12443    0.02205

  1   318     -5.48199    0.35435
  1   319     -5.44583    0.32560
  1   320     -5.42465    0.30628
  1   321     -5.37927    0.25989



Forces in eV/Ang:
  0 O    -0.00057    0.00509    0.78201
  1 Mo    0.00280    0.00002   -3.09414
  2 Mo   -0.00045    0.00223    2.36453
  3 O     2.47109    0.00208   -0.42279
  4 O    -2.46972    0.00048   -0.42383
  5 O     0.00125    0.01145    2.39206
  6 O    -0.00012    0.00360   -3.05408
  7 Mo   -0.00108   -0.17827    0.01225
  8 Mo   -0.00662    0.04705   -0.47634
  9 O     2.59679    0.02486   -0.18806
 10 O    -2.59464    0.03195   -0.19338
 11 O     0.00049   -0.00113    2.28868
 12 O     0.00187    0.03278    0.01174
 13 Mo    0.03765   -0.10504   -0.04008
 14 Mo   -0.01227    0.03760    0.02630
 15 O     0.02854    0.00888   -0.02323
 16 O    -0.02371    0.01448   -0.01599
 17 O     0.02841   -0.34006   -0.43821
 18 O     0.00755   -0.02251   -0.02826
 19 Mo   -0.01970    0.04776    0.14109
 20 Mo   -0.12139    0.31155    1.66650
 21 O    -0.09625   -0.16965   -0.34347
 22 O     0.09589   -0.07759   -0.18165
 23 O     0.03228    0.02873   -0.15259
 24 O     0.00431    0.00355    0.78872
 25 Mo   -0.00322   -0.03812   -3.11025
 26 Mo   -0.00007   -0.00262    2.36052
 27 O     2.47240    0.00032   -0.42688
 28 O    -2.47304   -0.00160   -0.42667
 29 O     0.00039    0.03047    2.37023
 30 O    -0.00029   -0.01607   -3.01942
 31 Mo    0.00290    0.23379    0.09433
 32 Mo    0.00636   -0.02459   -0.41125
 33 O     2.62779   -0.01749   -0.24060
 34 O    -2.63279   -0.01163   -0.24338
 35 O    -0.00042    0.07263    2.22319
 36 O    -0.00071   -0.04347    0.11770
 37 Mo    0.00883    0.14653    0.17884
 38 Mo   -0.00769    0.01337   -0.04087
 39 O    -0.00484   -0.03249   -0.01757
 40 O    -0.00148   -0.04094   -0.01547
 41 O    -0.03616   -0.24689    0.72073
 42 O    -0.00427   -0.02172    0.04362
 43 Mo    0.04663   -0.15425    0.04936
 44 Mo    0.00711    0.03553   -3.07224
 45 O    -0.14485    0.35552    0.15602
 46 O     0.08662    0.42320   -0.00677
 47 O     0.00765   -0.13723    0.13381
 48 O    -0.00327    0.00088    0.78703
 49 Mo   -0.00126   -0.00026   -3.10695
 50 Mo   -0.00067   -0.00002    2.35008
 51 O     2.46279    0.00077   -0.42712
 52 O    -2.46215   -0.00067   -0.42660
 53 O    -0.00065    0.01782    2.37441
 54 O    -0.00023    0.01243   -3.01788
 55 Mo    0.00454   -0.02575    0.29056
 56 Mo   -0.00411   -0.06903   -0.24225
 57 O     2.61078    0.02157   -0.25186
 58 O    -2.61699    0.02506   -0.25780
 59 O    -0.00381   -0.03273    2.41650
 60 O    -0.00544   -0.03470    0.08156
 61 Mo    0.02782    0.22091   -0.01512
 62 Mo   -0.00773   -0.06794   -0.01302
 63 O    -0.02348    0.00780    0.01218
 64 O     0.02400    0.03196    0.00110
 65 O    -0.00749   -0.01106    0.01394
 66 O     0.00425   -0.00115    0.01413
 67 Mo    0.02372    0.39329   -0.05311
 68 Mo    0.05404    0.19111    0.17960
 69 O    -0.03548   -0.35812    0.62790
 70 O     0.00210   -0.34893    0.55923
 71 O     0.00039   -0.06377   -0.14799
 72 N     0.00588   -0.01968   -0.09984
 73 N     0.04952   -0.08522    0.00571
 74 O     0.00981   -0.01790    0.02582
 75 H    -0.01337    0.00113   -0.02712

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O   HO                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.477512    1.506258   24.535467    ( 0.0000,  0.0000,  0.0000)
  73 N      3.661243    1.056862   25.631985    ( 0.0000,  0.0000,  0.0000)
  74 O      3.335471    1.929527   26.766863    ( 0.0000,  0.0000,  0.0000)
  75 H      2.939314    2.740371   26.367354    ( 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  09:30:31  -3.55   +inf  -637.440000    3      1      
iter:   2  09:32:38  -4.09  -3.65  -637.441523    3      1      
iter:   3  09:34:44  -4.35  -3.06  -637.440656    3      1      
iter:   4  09:36:50  -4.63  -3.60  -637.438510    3      1      
iter:   5  09:38:56  -4.77  -4.09  -637.437891    2      1      
iter:   6  09:41:01  -4.96  -4.29  -637.438219    2      1      
iter:   7  09:43:06  -5.28  -4.29  -637.437512    2      1      
iter:   8  09:45:11  -5.47  -4.17  -637.438244    2      1      
iter:   9  09:47:16  -5.70  -4.46  -637.438151    2      1      
iter:  10  09:49:22  -6.00  -4.61  -637.437862    2      1      
iter:  11  09:51:26  -6.38  -4.64  -637.437982    2      1      
iter:  12  09:53:31  -6.53  -4.83  -637.437894    2      1      
iter:  13  09:55:37  -6.73  -4.93  -637.438264    2      1      
iter:  14  09:57:42  -6.95  -4.52  -637.437906    2      1      
iter:  15  09:59:49  -7.39  -5.01  -637.438061    2      1      
iter:  16  10:01:56  -7.40  -4.97  -637.438003    2      1      
iter:  17  10:04:03  -7.71  -5.34  -637.438020    2      1      

Converged after 17 iterations.

Dipole moment: (-56.343844, -47.580502, -0.501066) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.050341
Potential:     -421.975734
External:        +0.000000
XC:            -441.834624
Entropy (-ST):   -1.305390
Local:          +12.974692
--------------------------
Free energy:   -638.090716
Extrapolated:  -637.438020

Fermi level: -5.34124

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.25416    0.06558
  0   319     -5.25267    0.06489
  0   320     -5.21199    0.04788
  0   321     -5.12070    0.02206

  1   318     -5.47845    0.35454
  1   319     -5.44190    0.32550
  1   320     -5.42091    0.30634
  1   321     -5.37537    0.25978



Forces in eV/Ang:
  0 O    -0.00058    0.00509    0.78191
  1 Mo    0.00274    0.00013   -3.09395
  2 Mo   -0.00044    0.00222    2.36453
  3 O     2.47087    0.00207   -0.42282
  4 O    -2.46953    0.00050   -0.42384
  5 O     0.00125    0.01146    2.39204
  6 O    -0.00012    0.00358   -3.05373
  7 Mo   -0.00102   -0.17827    0.01243
  8 Mo   -0.00662    0.04712   -0.47660
  9 O     2.59659    0.02493   -0.18794
 10 O    -2.59451    0.03188   -0.19323
 11 O     0.00048   -0.00113    2.28887
 12 O     0.00184    0.03291    0.01222
 13 Mo    0.03720   -0.10497   -0.03999
 14 Mo   -0.01222    0.03756    0.02597
 15 O     0.02845    0.00869   -0.02339
 16 O    -0.02350    0.01424   -0.01615
 17 O     0.02657   -0.34043   -0.43932
 18 O     0.00758   -0.02224   -0.02815
 19 Mo   -0.02037    0.04802    0.13985
 20 Mo   -0.11378    0.30577    1.66196
 21 O    -0.09576   -0.17014   -0.34413
 22 O     0.09657   -0.07862   -0.18372
 23 O     0.03168    0.02853   -0.15096
 24 O     0.00424    0.00356    0.78870
 25 Mo   -0.00316   -0.03825   -3.11007
 26 Mo   -0.00007   -0.00263    2.36053
 27 O     2.47220    0.00029   -0.42690
 28 O    -2.47282   -0.00159   -0.42669
 29 O     0.00038    0.03049    2.37021
 30 O    -0.00028   -0.01602   -3.01913
 31 Mo    0.00287    0.23380    0.09451
 32 Mo    0.00624   -0.02456   -0.41147
 33 O     2.62769   -0.01742   -0.24045
 34 O    -2.63262   -0.01172   -0.24324
 35 O    -0.00045    0.07262    2.22329
 36 O    -0.00073   -0.04351    0.11836
 37 Mo    0.00940    0.14628    0.17896
 38 Mo   -0.00771    0.01305   -0.04171
 39 O    -0.00502   -0.03225   -0.01762
 40 O    -0.00134   -0.04066   -0.01563
 41 O    -0.03606   -0.24567    0.71901
 42 O    -0.00393   -0.02234    0.04449
 43 Mo    0.04518   -0.15432    0.04779
 44 Mo    0.00945    0.03664   -3.07229
 45 O    -0.14758    0.35694    0.15290
 46 O     0.09053    0.42178   -0.00227
 47 O     0.00757   -0.13792    0.13374
 48 O    -0.00320    0.00087    0.78700
 49 Mo   -0.00126   -0.00021   -3.10682
 50 Mo   -0.00066   -0.00000    2.35009
 51 O     2.46260    0.00076   -0.42713
 52 O    -2.46197   -0.00065   -0.42660
 53 O    -0.00062    0.01778    2.37439
 54 O    -0.00022    0.01240   -3.01760
 55 Mo    0.00450   -0.02576    0.29070
 56 Mo   -0.00408   -0.06912   -0.24233
 57 O     2.61069    0.02160   -0.25172
 58 O    -2.61683    0.02503   -0.25765
 59 O    -0.00382   -0.03270    2.41650
 60 O    -0.00534   -0.03454    0.08196
 61 Mo    0.02733    0.22105   -0.01610
 62 Mo   -0.00770   -0.06772   -0.01337
 63 O    -0.02349    0.00797    0.01216
 64 O     0.02408    0.03176    0.00111
 65 O    -0.00740   -0.01072    0.01291
 66 O     0.00423   -0.00081    0.01440
 67 Mo    0.02382    0.39418   -0.05466
 68 Mo    0.05315    0.19108    0.18098
 69 O    -0.03472   -0.35832    0.62810
 70 O     0.00145   -0.34895    0.55904
 71 O     0.00015   -0.06329   -0.14761
 72 N     0.00492   -0.05966   -0.03536
 73 N     0.05268   -0.07249   -0.04113
 74 O    -0.00262    0.00533    0.00178
 75 H     0.00949   -0.02034   -0.00470

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O   HO                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.479768    1.503256   24.533541    ( 0.0000,  0.0000,  0.0000)
  73 N      3.663285    1.052651   25.629719    ( 0.0000,  0.0000,  0.0000)
  74 O      3.335541    1.929394   26.767072    ( 0.0000,  0.0000,  0.0000)
  75 H      2.936928    2.739158   26.366241    ( 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  10:15:29  -3.84   +inf  -637.438788    3      1      
iter:   2  10:17:35  -4.15  -3.36  -637.515476    3      1      
iter:   3  10:19:41  -4.46  -2.73  -637.439622    3      1      
iter:   4  10:21:48  -4.85  -3.76  -637.440552    3      1      
iter:   5  10:23:55  -5.02  -3.72  -637.438043    3      1      
iter:   6  10:26:02  -5.32  -3.92  -637.439224    2      1      
iter:   7  10:28:08  -5.30  -4.11  -637.438286    2      1      
iter:   8  10:30:15  -5.52  -4.22  -637.438891    2      1      
iter:   9  10:32:20  -5.79  -4.44  -637.439031    2      1      
iter:  10  10:34:26  -6.07  -4.33  -637.438401    2      1      
iter:  11  10:36:32  -6.09  -4.24  -637.438828    2      1      
iter:  12  10:38:38  -6.52  -4.69  -637.438554    2      1      
iter:  13  10:40:46  -6.74  -4.82  -637.438700    2      1      
iter:  14  10:42:53  -6.97  -4.92  -637.438556    2      1      
iter:  15  10:44:58  -7.02  -4.89  -637.438646    1      1      
iter:  16  10:47:04  -7.32  -5.32  -637.438623    2      1      
iter:  17  10:49:11  -7.45  -5.27  -637.438693    1      1      

Converged after 17 iterations.

Dipole moment: (-56.344008, -47.589235, -0.509208) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +213.966955
Potential:     -421.931358
External:        +0.000000
XC:            -441.795011
Entropy (-ST):   -1.305323
Local:          +12.973383
--------------------------
Free energy:   -638.091354
Extrapolated:  -637.438693

Fermi level: -5.34913

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.26208    0.06559
  0   319     -5.26054    0.06488
  0   320     -5.21988    0.04787
  0   321     -5.12856    0.02205

  1   318     -5.48636    0.35456
  1   319     -5.44983    0.32553
  1   320     -5.42881    0.30635
  1   321     -5.38325    0.25976



Forces in eV/Ang:
  0 O    -0.00058    0.00510    0.78228
  1 Mo    0.00277    0.00012   -3.09455
  2 Mo   -0.00044    0.00221    2.36416
  3 O     2.47075    0.00207   -0.42294
  4 O    -2.46940    0.00050   -0.42396
  5 O     0.00126    0.01146    2.39179
  6 O    -0.00012    0.00358   -3.05413
  7 Mo   -0.00102   -0.17827    0.01220
  8 Mo   -0.00666    0.04711   -0.47664
  9 O     2.59672    0.02486   -0.18809
 10 O    -2.59460    0.03186   -0.19337
 11 O     0.00047   -0.00112    2.28871
 12 O     0.00186    0.03279    0.01180
 13 Mo    0.03755   -0.10471   -0.03882
 14 Mo   -0.01226    0.03749    0.02638
 15 O     0.02850    0.00861   -0.02355
 16 O    -0.02354    0.01413   -0.01631
 17 O     0.02591   -0.33990   -0.44495
 18 O     0.00767   -0.02213   -0.02796
 19 Mo   -0.02108    0.04819    0.14054
 20 Mo   -0.11204    0.30335    1.64746
 21 O    -0.09333   -0.17373   -0.34852
 22 O     0.09584   -0.07999   -0.18431
 23 O     0.03232    0.02777   -0.15269
 24 O     0.00427    0.00356    0.78910
 25 Mo   -0.00319   -0.03826   -3.11067
 26 Mo   -0.00007   -0.00262    2.36015
 27 O     2.47207    0.00029   -0.42703
 28 O    -2.47270   -0.00159   -0.42681
 29 O     0.00039    0.03051    2.36997
 30 O    -0.00028   -0.01601   -3.01950
 31 Mo    0.00287    0.23382    0.09431
 32 Mo    0.00630   -0.02460   -0.41163
 33 O     2.62776   -0.01738   -0.24059
 34 O    -2.63271   -0.01167   -0.24340
 35 O    -0.00045    0.07260    2.22318
 36 O    -0.00070   -0.04347    0.11795
 37 Mo    0.00938    0.14579    0.18004
 38 Mo   -0.00769    0.01299   -0.04154
 39 O    -0.00493   -0.03218   -0.01766
 40 O    -0.00138   -0.04050   -0.01574
 41 O    -0.03605   -0.24676    0.72072
 42 O    -0.00374   -0.02241    0.04420
 43 Mo    0.04275   -0.15424    0.04758
 44 Mo    0.01100    0.04211   -3.07663
 45 O    -0.14557    0.35909    0.15179
 46 O     0.09269    0.42184    0.00042
 47 O     0.00779   -0.13763    0.13228
 48 O    -0.00323    0.00087    0.78739
 49 Mo   -0.00127   -0.00020   -3.10741
 50 Mo   -0.00066   -0.00002    2.34970
 51 O     2.46247    0.00076   -0.42724
 52 O    -2.46184   -0.00064   -0.42672
 53 O    -0.00063    0.01776    2.37415
 54 O    -0.00022    0.01240   -3.01798
 55 Mo    0.00450   -0.02577    0.29043
 56 Mo   -0.00414   -0.06905   -0.24259
 57 O     2.61073    0.02159   -0.25183
 58 O    -2.61688    0.02504   -0.25779
 59 O    -0.00383   -0.03270    2.41643
 60 O    -0.00541   -0.03457    0.08171
 61 Mo    0.02735    0.22102   -0.01563
 62 Mo   -0.00765   -0.06766   -0.01314
 63 O    -0.02350    0.00800    0.01208
 64 O     0.02394    0.03180    0.00107
 65 O    -0.00742   -0.01084    0.01267
 66 O     0.00432   -0.00087    0.01415
 67 Mo    0.02384    0.39422   -0.05270
 68 Mo    0.05385    0.19162    0.18069
 69 O    -0.03529   -0.35815    0.62771
 70 O     0.00173   -0.34894    0.55884
 71 O     0.00017   -0.06365   -0.14911
 72 N     0.01710   -0.09636    0.02783
 73 N     0.01671   -0.00998   -0.02402
 74 O    -0.00831    0.00159   -0.03536
 75 H     0.01897   -0.05550    0.00365

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O   HO                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.483356    1.496370   24.531231    ( 0.0000,  0.0000,  0.0000)
  73 N      3.675265    1.045796   25.625159    ( 0.0000,  0.0000,  0.0000)
  74 O      3.330468    1.925858   26.768715    ( 0.0000,  0.0000,  0.0000)
  75 H      2.920787    2.730758   26.367669    ( 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  11:01:01  -2.90   +inf  -637.447752    3      1      
iter:   2  11:03:07  -3.56  -3.24  -637.452800    3      1      
iter:   3  11:05:13  -3.88  -3.05  -637.441382    3      1      
iter:   4  11:07:19  -3.98  -3.33  -637.470144    2      1      
iter:   5  11:09:27  -4.10  -2.94  -637.438972    3      1      
iter:   6  11:11:33  -4.48  -3.47  -637.441027    2      1      
iter:   7  11:13:38  -4.56  -3.77  -637.438765    2      1      
iter:   8  11:15:42  -4.66  -3.76  -637.440015    3      1      
iter:   9  11:17:47  -5.01  -3.89  -637.440799    3      1      
iter:  10  11:19:52  -5.24  -3.83  -637.439941    2      1      
iter:  11  11:21:58  -5.29  -4.22  -637.440011    2      1      
iter:  12  11:24:04  -5.63  -4.22  -637.438983    2      1      
iter:  13  11:26:09  -6.00  -4.18  -637.439347    2      1      
iter:  14  11:28:15  -6.31  -4.56  -637.439339    2      1      
iter:  15  11:30:21  -6.43  -4.58  -637.439379    2      1      
iter:  16  11:32:28  -6.59  -4.65  -637.439649    2      1      
iter:  17  11:34:34  -7.02  -4.60  -637.439584    2      1      
iter:  18  11:36:41  -7.09  -4.77  -637.439709    2      1      
iter:  19  11:38:48  -7.02  -4.62  -637.439409    2      1      
iter:  20  11:40:53  -7.27  -4.84  -637.439431    2      1      
iter:  21  11:42:58  -7.95  -5.08  -637.439458    2      1      

Converged after 21 iterations.

Dipole moment: (-56.346380, -47.601365, -0.528428) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +213.841936
Potential:     -421.870932
External:        +0.000000
XC:            -441.731267
Entropy (-ST):   -1.305277
Local:          +12.973443
--------------------------
Free energy:   -638.092097
Extrapolated:  -637.439458

Fermi level: -5.36738

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.28013    0.06549
  0   319     -5.27877    0.06487
  0   320     -5.23840    0.04797
  0   321     -5.14667    0.02202

  1   318     -5.50417    0.35424
  1   319     -5.46817    0.32560
  1   320     -5.44698    0.30627
  1   321     -5.40165    0.25992



Forces in eV/Ang:
  0 O    -0.00058    0.00508    0.78277
  1 Mo    0.00291   -0.00000   -3.09507
  2 Mo   -0.00044    0.00222    2.36438
  3 O     2.47114    0.00210   -0.42279
  4 O    -2.46975    0.00047   -0.42384
  5 O     0.00128    0.01145    2.39199
  6 O    -0.00011    0.00359   -3.05397
  7 Mo   -0.00113   -0.17823    0.01274
  8 Mo   -0.00671    0.04692   -0.47509
  9 O     2.59697    0.02463   -0.18794
 10 O    -2.59466    0.03190   -0.19322
 11 O     0.00047   -0.00113    2.28867
 12 O     0.00190    0.03239    0.01093
 13 Mo    0.03895   -0.10430   -0.03731
 14 Mo   -0.01239    0.03734    0.02658
 15 O     0.02842    0.00877   -0.02380
 16 O    -0.02354    0.01424   -0.01665
 17 O     0.02658   -0.33849   -0.45481
 18 O     0.00794   -0.02228   -0.02821
 19 Mo   -0.02329    0.04819    0.14477
 20 Mo   -0.11381    0.29989    1.64401
 21 O    -0.08806   -0.18132   -0.35694
 22 O     0.09388   -0.08156   -0.18257
 23 O     0.03320    0.02632   -0.15600
 24 O     0.00443    0.00353    0.78950
 25 Mo   -0.00334   -0.03810   -3.11117
 26 Mo   -0.00009   -0.00261    2.36029
 27 O     2.47245    0.00032   -0.42690
 28 O    -2.47310   -0.00161   -0.42666
 29 O     0.00041    0.03051    2.37022
 30 O    -0.00027   -0.01608   -3.01924
 31 Mo    0.00292    0.23382    0.09492
 32 Mo    0.00658   -0.02473   -0.41046
 33 O     2.62774   -0.01744   -0.24045
 34 O    -2.63285   -0.01151   -0.24322
 35 O    -0.00040    0.07254    2.22335
 36 O    -0.00067   -0.04357    0.11687
 37 Mo    0.00871    0.14564    0.18080
 38 Mo   -0.00756    0.01336   -0.04078
 39 O    -0.00475   -0.03243   -0.01779
 40 O    -0.00142   -0.04057   -0.01594
 41 O    -0.03650   -0.25075    0.72574
 42 O    -0.00362   -0.02181    0.04280
 43 Mo    0.03801   -0.15364    0.04931
 44 Mo    0.01226    0.05105   -3.08517
 45 O    -0.13800    0.36102    0.15495
 46 O     0.09319    0.42288    0.00344
 47 O     0.00838   -0.13655    0.13069
 48 O    -0.00339    0.00092    0.78781
 49 Mo   -0.00127   -0.00028   -3.10782
 50 Mo   -0.00067   -0.00005    2.34984
 51 O     2.46284    0.00080   -0.42712
 52 O    -2.46219   -0.00067   -0.42660
 53 O    -0.00067    0.01780    2.37442
 54 O    -0.00022    0.01248   -3.01770
 55 Mo    0.00455   -0.02576    0.29096
 56 Mo   -0.00430   -0.06872   -0.24181
 57 O     2.61066    0.02155   -0.25160
 58 O    -2.61690    0.02515   -0.25764
 59 O    -0.00388   -0.03272    2.41675
 60 O    -0.00570   -0.03470    0.08130
 61 Mo    0.02798    0.22076   -0.01416
 62 Mo   -0.00751   -0.06780   -0.01286
 63 O    -0.02396    0.00788    0.01167
 64 O     0.02387    0.03218    0.00071
 65 O    -0.00769   -0.01186    0.01274
 66 O     0.00472   -0.00149    0.01340
 67 Mo    0.02369    0.39333   -0.04716
 68 Mo    0.05722    0.19574    0.18184
 69 O    -0.03700   -0.35735    0.62703
 70 O     0.00249   -0.34864    0.55906
 71 O     0.00021   -0.06485   -0.15099
 72 N     0.04077   -0.12346    0.06753
 73 N    -0.04991    0.09526   -0.03903
 74 O    -0.01058   -0.01544   -0.04295
 75 H     0.03221   -0.10864   -0.00123

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O   HO                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484428    1.494925   24.531904    ( 0.0000,  0.0000,  0.0000)
  73 N      3.675247    1.044809   25.625445    ( 0.0000,  0.0000,  0.0000)
  74 O      3.331423    1.925417   26.768465    ( 0.0000,  0.0000,  0.0000)
  75 H      2.921784    2.727719   26.364749    ( 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  12:13:14  -4.56   +inf  -637.442190    3      1      
iter:   2  12:15:19  -4.80  -3.62  -637.442475    3      1      
iter:   3  12:17:25  -5.01  -3.07  -637.442238    3      1      
iter:   4  12:19:31  -5.46  -3.67  -637.439404    3      1      
iter:   5  12:21:36  -5.76  -4.08  -637.440194    3      1      
iter:   6  12:23:42  -6.07  -4.40  -637.439941    2      1      
iter:   7  12:25:46  -6.41  -4.75  -637.440186    2      1      
iter:   8  12:27:51  -6.44  -4.46  -637.439847    2      1      
iter:   9  12:29:57  -6.56  -4.85  -637.439825    2      1      
iter:  10  12:32:02  -6.93  -4.83  -637.439947    2      1      
iter:  11  12:34:06  -6.97  -4.86  -637.439916    2      1      
iter:  12  12:36:12  -7.17  -5.34  -637.439911    2      1      
iter:  13  12:38:17  -7.42  -5.48  -637.439991    2      1      

Converged after 13 iterations.

Dipole moment: (-56.346327, -47.605353, -0.528231) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +213.970626
Potential:     -421.971678
External:        +0.000000
XC:            -441.762764
Entropy (-ST):   -1.305103
Local:          +12.976376
--------------------------
Free energy:   -638.092542
Extrapolated:  -637.439991

Fermi level: -5.36748

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.28037    0.06556
  0   319     -5.27883    0.06485
  0   320     -5.23815    0.04784
  0   321     -5.14676    0.02202

  1   318     -5.50443    0.35436
  1   319     -5.46811    0.32547
  1   320     -5.44719    0.30639
  1   321     -5.40154    0.25971



Forces in eV/Ang:
  0 O    -0.00058    0.00509    0.78310
  1 Mo    0.00291   -0.00000   -3.09533
  2 Mo   -0.00043    0.00222    2.36372
  3 O     2.47037    0.00210   -0.42294
  4 O    -2.46899    0.00047   -0.42399
  5 O     0.00128    0.01146    2.39154
  6 O    -0.00011    0.00359   -3.05472
  7 Mo   -0.00113   -0.17825    0.01210
  8 Mo   -0.00672    0.04692   -0.47581
  9 O     2.59690    0.02463   -0.18814
 10 O    -2.59459    0.03190   -0.19341
 11 O     0.00047   -0.00112    2.28875
 12 O     0.00190    0.03248    0.01096
 13 Mo    0.03903   -0.10450   -0.03709
 14 Mo   -0.01240    0.03730    0.02662
 15 O     0.02857    0.00882   -0.02362
 16 O    -0.02367    0.01426   -0.01649
 17 O     0.02583   -0.33763   -0.45092
 18 O     0.00794   -0.02228   -0.02810
 19 Mo   -0.02356    0.04797    0.14256
 20 Mo   -0.11243    0.29945    1.64621
 21 O    -0.08576   -0.18246   -0.36050
 22 O     0.09317   -0.08070   -0.18361
 23 O     0.03424    0.02691   -0.15548
 24 O     0.00442    0.00353    0.78983
 25 Mo   -0.00334   -0.03809   -3.11144
 26 Mo   -0.00009   -0.00262    2.35965
 27 O     2.47168    0.00032   -0.42705
 28 O    -2.47233   -0.00161   -0.42681
 29 O     0.00040    0.03049    2.36976
 30 O    -0.00028   -0.01603   -3.02002
 31 Mo    0.00293    0.23385    0.09429
 32 Mo    0.00656   -0.02471   -0.41114
 33 O     2.62768   -0.01743   -0.24065
 34 O    -2.63279   -0.01151   -0.24342
 35 O    -0.00040    0.07254    2.22336
 36 O    -0.00067   -0.04367    0.11698
 37 Mo    0.00877    0.14575    0.18072
 38 Mo   -0.00756    0.01338   -0.04093
 39 O    -0.00456   -0.03243   -0.01757
 40 O    -0.00161   -0.04058   -0.01572
 41 O    -0.03649   -0.25072    0.72540
 42 O    -0.00356   -0.02192    0.04318
 43 Mo    0.03807   -0.15318    0.04828
 44 Mo    0.01260    0.05028   -3.08466
 45 O    -0.13898    0.36061    0.15507
 46 O     0.09490    0.42101    0.00672
 47 O     0.00848   -0.13710    0.13101
 48 O    -0.00338    0.00091    0.78814
 49 Mo   -0.00127   -0.00028   -3.10808
 50 Mo   -0.00068   -0.00004    2.34920
 51 O     2.46207    0.00079   -0.42727
 52 O    -2.46143   -0.00067   -0.42675
 53 O    -0.00067    0.01781    2.37396
 54 O    -0.00021    0.01243   -3.01847
 55 Mo    0.00454   -0.02577    0.29035
 56 Mo   -0.00429   -0.06872   -0.24252
 57 O     2.61059    0.02155   -0.25179
 58 O    -2.61682    0.02514   -0.25783
 59 O    -0.00389   -0.03273    2.41675
 60 O    -0.00570   -0.03461    0.08148
 61 Mo    0.02789    0.22088   -0.01415
 62 Mo   -0.00751   -0.06781   -0.01297
 63 O    -0.02372    0.00784    0.01199
 64 O     0.02362    0.03214    0.00102
 65 O    -0.00766   -0.01191    0.01276
 66 O     0.00474   -0.00146    0.01371
 67 Mo    0.02378    0.39336   -0.04841
 68 Mo    0.05756    0.19461    0.18026
 69 O    -0.03654   -0.35751    0.62632
 70 O     0.00201   -0.34875    0.55836
 71 O     0.00049   -0.06469   -0.15127
 72 N     0.01814   -0.07480    0.01854
 73 N    -0.02539    0.05693    0.01289
 74 O     0.00738   -0.04625   -0.03019
 75 H     0.01755   -0.06810   -0.00997

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O   HO                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.487320    1.490951   24.534075    ( 0.0000,  0.0000,  0.0000)
  73 N      3.669750    1.041085   25.628592    ( 0.0000,  0.0000,  0.0000)
  74 O      3.339646    1.924316   26.764494    ( 0.0000,  0.0000,  0.0000)
  75 H      2.932540    2.719965   26.351300    ( 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  13:08:23  -3.09   +inf  -637.467834    3      1      
iter:   2  13:10:28  -2.97  -2.79  -638.583204    3      1      
iter:   3  13:12:34  -3.34  -2.09  -637.440257    3      1      
iter:   4  13:14:41  -4.00  -3.41  -637.441935    3      1      
iter:   5  13:16:49  -4.21  -3.77  -637.440699    3      1      
iter:   6  13:18:55  -4.55  -3.57  -637.440684    3      1      
iter:   7  13:21:01  -4.88  -3.89  -637.441670    3      1      
iter:   8  13:23:05  -4.80  -3.85  -637.439691    3      1      
iter:   9  13:25:11  -4.94  -3.91  -637.440180    2      1      
iter:  10  13:27:17  -5.34  -4.21  -637.440665    2      1      
iter:  11  13:29:22  -5.44  -4.21  -637.439627    2      1      
iter:  12  13:31:26  -5.75  -3.95  -637.439777    2      1      
iter:  13  13:33:33  -5.92  -4.11  -637.440795    2      1      
iter:  14  13:35:40  -6.32  -4.24  -637.440398    2      1      
iter:  15  13:37:47  -6.40  -4.72  -637.440297    2      1      
iter:  16  13:39:54  -6.66  -4.81  -637.440493    2      1      
iter:  17  13:42:00  -7.01  -4.67  -637.440294    2      1      
iter:  18  13:44:07  -7.02  -4.85  -637.440244    2      1      
iter:  19  13:46:12  -7.36  -4.80  -637.440392    2      1      
iter:  20  13:48:17  -7.60  -4.92  -637.440299    2      1      

Converged after 20 iterations.

Dipole moment: (-56.345797, -47.624108, -0.518234) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.276246
Potential:     -422.177887
External:        +0.000000
XC:            -441.862963
Entropy (-ST):   -1.305448
Local:          +12.977029
--------------------------
Free energy:   -638.093023
Extrapolated:  -637.440299

Fermi level: -5.35740

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.27023    0.06553
  0   319     -5.26884    0.06489
  0   320     -5.22841    0.04797
  0   321     -5.13690    0.02207

  1   318     -5.49448    0.35445
  1   319     -5.45822    0.32563
  1   320     -5.43704    0.30631
  1   321     -5.39165    0.25991



Forces in eV/Ang:
  0 O    -0.00059    0.00509    0.78264
  1 Mo    0.00284    0.00009   -3.09414
  2 Mo   -0.00042    0.00222    2.36525
  3 O     2.47134    0.00209   -0.42251
  4 O    -2.46998    0.00049   -0.42352
  5 O     0.00126    0.01144    2.39185
  6 O    -0.00012    0.00357   -3.05398
  7 Mo   -0.00107   -0.17820    0.01261
  8 Mo   -0.00669    0.04706   -0.47570
  9 O     2.59677    0.02468   -0.18782
 10 O    -2.59458    0.03183   -0.19307
 11 O     0.00045   -0.00109    2.28877
 12 O     0.00184    0.03257    0.01151
 13 Mo    0.03863   -0.10545   -0.03626
 14 Mo   -0.01237    0.03725    0.02619
 15 O     0.02844    0.00860   -0.02345
 16 O    -0.02336    0.01390   -0.01641
 17 O     0.02357   -0.33634   -0.43881
 18 O     0.00795   -0.02202   -0.02824
 19 Mo   -0.02575    0.04742    0.14033
 20 Mo   -0.10157    0.28640    1.66005
 21 O    -0.08354   -0.18389   -0.36267
 22 O     0.09470   -0.08054   -0.18498
 23 O     0.03409    0.02776   -0.15017
 24 O     0.00433    0.00354    0.78944
 25 Mo   -0.00327   -0.03819   -3.11025
 26 Mo   -0.00007   -0.00262    2.36120
 27 O     2.47265    0.00030   -0.42660
 28 O    -2.47329   -0.00159   -0.42637
 29 O     0.00041    0.03053    2.37003
 30 O    -0.00027   -0.01601   -3.01930
 31 Mo    0.00292    0.23381    0.09479
 32 Mo    0.00633   -0.02473   -0.41096
 33 O     2.62769   -0.01736   -0.24030
 34 O    -2.63271   -0.01157   -0.24310
 35 O    -0.00047    0.07254    2.22308
 36 O    -0.00064   -0.04372    0.11758
 37 Mo    0.00919    0.14655    0.18096
 38 Mo   -0.00763    0.01312   -0.04123
 39 O    -0.00491   -0.03215   -0.01731
 40 O    -0.00134   -0.04032   -0.01549
 41 O    -0.03620   -0.25020    0.72365
 42 O    -0.00333   -0.02261    0.04396
 43 Mo    0.03745   -0.15313    0.04708
 44 Mo    0.01467    0.05284   -3.08069
 45 O    -0.14508    0.36000    0.15465
 46 O     0.09972    0.41776    0.01482
 47 O     0.00835   -0.13865    0.13292
 48 O    -0.00330    0.00089    0.78775
 49 Mo   -0.00127   -0.00025   -3.10695
 50 Mo   -0.00067   -0.00004    2.35075
 51 O     2.46306    0.00076   -0.42681
 52 O    -2.46242   -0.00065   -0.42629
 53 O    -0.00064    0.01774    2.37420
 54 O    -0.00020    0.01242   -3.01778
 55 Mo    0.00450   -0.02578    0.29077
 56 Mo   -0.00417   -0.06872   -0.24226
 57 O     2.61060    0.02161   -0.25147
 58 O    -2.61675    0.02508   -0.25748
 59 O    -0.00388   -0.03270    2.41640
 60 O    -0.00552   -0.03437    0.08189
 61 Mo    0.02723    0.22108   -0.01470
 62 Mo   -0.00758   -0.06765   -0.01241
 63 O    -0.02389    0.00809    0.01211
 64 O     0.02394    0.03200    0.00119
 65 O    -0.00760   -0.01202    0.01244
 66 O     0.00493   -0.00116    0.01369
 67 Mo    0.02389    0.39443   -0.05014
 68 Mo    0.05744    0.19447    0.18059
 69 O    -0.03634   -0.35799    0.62695
 70 O     0.00200   -0.34916    0.55854
 71 O     0.00052   -0.06393   -0.14947
 72 N    -0.02516    0.00072   -0.09868
 73 N     0.04986   -0.05063    0.06360
 74 O     0.02450   -0.08851   -0.02297
 75 H    -0.02337    0.05672   -0.00998

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O   HO                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.489037    1.485994   24.531948    ( 0.0000,  0.0000,  0.0000)
  73 N      3.677381    1.036652   25.626010    ( 0.0000,  0.0000,  0.0000)
  74 O      3.337724    1.920308   26.764056    ( 0.0000,  0.0000,  0.0000)
  75 H      2.921605    2.713466   26.351238    ( 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  14:08:24  -3.30   +inf  -637.467709    3      1      
iter:   2  14:10:29  -3.39  -3.00  -637.819441    3      1      
iter:   3  14:12:35  -3.70  -2.28  -637.447871    3      1      
iter:   4  14:14:41  -4.18  -3.31  -637.445015    3      1      
iter:   5  14:16:48  -4.56  -3.55  -637.440956    3      1      
iter:   6  14:18:53  -4.75  -3.95  -637.441302    3      1      
iter:   7  14:20:59  -5.04  -4.13  -637.440460    2      1      
iter:   8  14:23:04  -5.02  -3.96  -637.441433    2      1      
iter:   9  14:25:10  -5.31  -4.20  -637.441468    2      1      
iter:  10  14:27:15  -5.61  -4.20  -637.440641    3      1      
iter:  11  14:29:19  -5.77  -4.05  -637.440963    3      1      
iter:  12  14:31:24  -6.31  -4.78  -637.440831    2      1      
iter:  13  14:33:30  -6.55  -4.59  -637.441283    2      1      
iter:  14  14:35:36  -6.78  -4.44  -637.441001    2      1      
iter:  15  14:37:41  -7.01  -5.03  -637.441038    2      1      
iter:  16  14:39:45  -6.98  -5.04  -637.441089    2      1      
iter:  17  14:41:50  -7.53  -4.94  -637.440956    2      1      

Converged after 17 iterations.

Dipole moment: (-56.347883, -47.634426, -0.524263) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.132539
Potential:     -422.077838
External:        +0.000000
XC:            -441.816492
Entropy (-ST):   -1.305308
Local:          +12.973489
--------------------------
Free energy:   -638.093610
Extrapolated:  -637.440956

Fermi level: -5.36344

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.27633    0.06556
  0   319     -5.27487    0.06489
  0   320     -5.23445    0.04797
  0   321     -5.14282    0.02204

  1   318     -5.50036    0.35433
  1   319     -5.46440    0.32575
  1   320     -5.44306    0.30630
  1   321     -5.39768    0.25990



Forces in eV/Ang:
  0 O    -0.00058    0.00508    0.78259
  1 Mo    0.00293    0.00003   -3.09534
  2 Mo   -0.00042    0.00222    2.36389
  3 O     2.47107    0.00214   -0.42292
  4 O    -2.46968    0.00050   -0.42396
  5 O     0.00128    0.01141    2.39211
  6 O    -0.00011    0.00356   -3.05427
  7 Mo   -0.00114   -0.17817    0.01288
  8 Mo   -0.00671    0.04698   -0.47502
  9 O     2.59732    0.02454   -0.18770
 10 O    -2.59500    0.03186   -0.19296
 11 O     0.00045   -0.00109    2.28920
 12 O     0.00189    0.03223    0.01108
 13 Mo    0.03952   -0.10517   -0.03436
 14 Mo   -0.01246    0.03714    0.02755
 15 O     0.02856    0.00871   -0.02337
 16 O    -0.02351    0.01402   -0.01634
 17 O     0.02463   -0.33549   -0.44797
 18 O     0.00810   -0.02211   -0.02771
 19 Mo   -0.02703    0.04716    0.14154
 20 Mo   -0.10505    0.28155    1.65854
 21 O    -0.07970   -0.18984   -0.36870
 22 O     0.09282   -0.08276   -0.18478
 23 O     0.03480    0.02652   -0.15261
 24 O     0.00444    0.00353    0.78935
 25 Mo   -0.00338   -0.03813   -3.11145
 26 Mo   -0.00009   -0.00263    2.35981
 27 O     2.47237    0.00029   -0.42704
 28 O    -2.47302   -0.00163   -0.42679
 29 O     0.00043    0.03054    2.37033
 30 O    -0.00027   -0.01602   -3.01951
 31 Mo    0.00296    0.23380    0.09512
 32 Mo    0.00651   -0.02479   -0.41054
 33 O     2.62805   -0.01741   -0.24021
 34 O    -2.63320   -0.01145   -0.24298
 35 O    -0.00044    0.07250    2.22370
 36 O    -0.00057   -0.04371    0.11711
 37 Mo    0.00851    0.14655    0.18218
 38 Mo   -0.00755    0.01335   -0.04012
 39 O    -0.00465   -0.03230   -0.01713
 40 O    -0.00149   -0.04040   -0.01530
 41 O    -0.03640   -0.25266    0.72703
 42 O    -0.00334   -0.02240    0.04330
 43 Mo    0.03478   -0.15298    0.04615
 44 Mo    0.01514    0.05905   -3.08635
 45 O    -0.14003    0.36163    0.15616
 46 O     0.09953    0.41967    0.01429
 47 O     0.00859   -0.13807    0.13170
 48 O    -0.00341    0.00092    0.78767
 49 Mo   -0.00127   -0.00029   -3.10808
 50 Mo   -0.00068   -0.00004    2.34936
 51 O     2.46280    0.00079   -0.42724
 52 O    -2.46216   -0.00066   -0.42672
 53 O    -0.00069    0.01777    2.37450
 54 O    -0.00020    0.01244   -3.01799
 55 Mo    0.00453   -0.02579    0.29106
 56 Mo   -0.00428   -0.06855   -0.24204
 57 O     2.61094    0.02157   -0.25131
 58 O    -2.61715    0.02514   -0.25737
 59 O    -0.00390   -0.03269    2.41704
 60 O    -0.00574   -0.03448    0.08180
 61 Mo    0.02771    0.22094   -0.01319
 62 Mo   -0.00751   -0.06777   -0.01153
 63 O    -0.02390    0.00796    0.01227
 64 O     0.02361    0.03222    0.00138
 65 O    -0.00776   -0.01286    0.01236
 66 O     0.00516   -0.00140    0.01339
 67 Mo    0.02377    0.39409   -0.04887
 68 Mo    0.05959    0.19729    0.18091
 69 O    -0.03757   -0.35715    0.62683
 70 O     0.00256   -0.34875    0.55900
 71 O     0.00053   -0.06422   -0.15076
 72 N    -0.02024   -0.06584   -0.05709
 73 N    -0.00042    0.02190    0.02953
 74 O     0.00667   -0.05528   -0.03551
 75 H    -0.00398   -0.01454    0.01542

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O   HO                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488653    1.481685   24.529907    ( 0.0000,  0.0000,  0.0000)
  73 N      3.682223    1.035262   25.625237    ( 0.0000,  0.0000,  0.0000)
  74 O      3.337310    1.916163   26.762225    ( 0.0000,  0.0000,  0.0000)
  75 H      2.914139    2.707652   26.351289    ( 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  14:59:54  -3.56   +inf  -637.467758    3      1      
iter:   2  15:02:00  -3.43  -2.99  -637.817274    3      1      
iter:   3  15:04:05  -3.73  -2.28  -637.448843    3      1      
iter:   4  15:06:11  -4.19  -3.20  -637.442674    3      1      
iter:   5  15:08:17  -4.70  -3.99  -637.442182    2      1      
iter:   6  15:10:23  -4.99  -4.20  -637.441470    3      1      
iter:   7  15:12:29  -5.13  -4.22  -637.441302    2      1      
iter:   8  15:14:35  -5.36  -4.24  -637.441899    2      1      
iter:   9  15:16:42  -5.74  -4.54  -637.441485    2      1      
iter:  10  15:18:47  -5.98  -4.45  -637.442115    2      1      
iter:  11  15:20:53  -6.23  -4.35  -637.441850    2      1      
iter:  12  15:22:59  -6.58  -4.68  -637.441701    2      1      
iter:  13  15:25:05  -6.75  -4.90  -637.441742    2      1      
iter:  14  15:27:11  -7.13  -4.96  -637.441738    2      1      
iter:  15  15:29:17  -7.31  -5.19  -637.441807    2      1      
iter:  16  15:31:22  -7.58  -4.96  -637.441634    2      1      

Converged after 16 iterations.

Dipole moment: (-56.350156, -47.640269, -0.519252) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.078074
Potential:     -422.030559
External:        +0.000000
XC:            -441.811239
Entropy (-ST):   -1.305252
Local:          +12.974717
--------------------------
Free energy:   -638.094260
Extrapolated:  -637.441634

Fermi level: -5.35835

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.27109    0.06549
  0   319     -5.26981    0.06490
  0   320     -5.22952    0.04803
  0   321     -5.13774    0.02205

  1   318     -5.49503    0.35416
  1   319     -5.45930    0.32575
  1   320     -5.43797    0.30630
  1   321     -5.39266    0.25998



Forces in eV/Ang:
  0 O    -0.00056    0.00507    0.78231
  1 Mo    0.00300   -0.00001   -3.09451
  2 Mo   -0.00043    0.00222    2.36487
  3 O     2.47158    0.00214   -0.42263
  4 O    -2.47016    0.00046   -0.42369
  5 O     0.00128    0.01141    2.39224
  6 O    -0.00011    0.00356   -3.05373
  7 Mo   -0.00120   -0.17816    0.01321
  8 Mo   -0.00666    0.04689   -0.47421
  9 O     2.59726    0.02440   -0.18768
 10 O    -2.59485    0.03186   -0.19294
 11 O     0.00046   -0.00108    2.28904
 12 O     0.00200    0.03205    0.01043
 13 Mo    0.03992   -0.10517   -0.03344
 14 Mo   -0.01256    0.03703    0.02764
 15 O     0.02857    0.00871   -0.02346
 16 O    -0.02354    0.01412   -0.01641
 17 O     0.02590   -0.33363   -0.45389
 18 O     0.00817   -0.02227   -0.02767
 19 Mo   -0.02696    0.04640    0.14047
 20 Mo   -0.11053    0.27499    1.66622
 21 O    -0.07561   -0.19508   -0.37577
 22 O     0.08935   -0.08580   -0.18769
 23 O     0.03610    0.02682   -0.15146
 24 O     0.00453    0.00352    0.78906
 25 Mo   -0.00347   -0.03806   -3.11060
 26 Mo   -0.00009   -0.00260    2.36071
 27 O     2.47286    0.00032   -0.42676
 28 O    -2.47353   -0.00163   -0.42651
 29 O     0.00043    0.03054    2.37047
 30 O    -0.00027   -0.01606   -3.01893
 31 Mo    0.00301    0.23381    0.09549
 32 Mo    0.00662   -0.02484   -0.41003
 33 O     2.62785   -0.01744   -0.24019
 34 O    -2.63311   -0.01131   -0.24296
 35 O    -0.00040    0.07251    2.22354
 36 O    -0.00062   -0.04380    0.11654
 37 Mo    0.00765    0.14675    0.18240
 38 Mo   -0.00753    0.01379   -0.03989
 39 O    -0.00450   -0.03235   -0.01715
 40 O    -0.00151   -0.04049   -0.01529
 41 O    -0.03674   -0.25374    0.72847
 42 O    -0.00346   -0.02204    0.04316
 43 Mo    0.03410   -0.15212    0.04522
 44 Mo    0.01449    0.06063   -3.08846
 45 O    -0.13666    0.36314    0.15797
 46 O     0.09823    0.42280    0.01193
 47 O     0.00892   -0.13893    0.13339
 48 O    -0.00351    0.00094    0.78738
 49 Mo   -0.00124   -0.00031   -3.10718
 50 Mo   -0.00069   -0.00007    2.35026
 51 O     2.46326    0.00080   -0.42697
 52 O    -2.46261   -0.00068   -0.42645
 53 O    -0.00072    0.01776    2.37470
 54 O    -0.00021    0.01248   -3.01741
 55 Mo    0.00455   -0.02581    0.29138
 56 Mo   -0.00435   -0.06840   -0.24174
 57 O     2.61072    0.02155   -0.25127
 58 O    -2.61694    0.02520   -0.25733
 59 O    -0.00392   -0.03272    2.41696
 60 O    -0.00586   -0.03432    0.08157
 61 Mo    0.02824    0.22087   -0.01288
 62 Mo   -0.00750   -0.06803   -0.01135
 63 O    -0.02410    0.00783    0.01226
 64 O     0.02360    0.03242    0.00136
 65 O    -0.00786   -0.01376    0.01224
 66 O     0.00523   -0.00170    0.01336
 67 Mo    0.02393    0.39407   -0.05080
 68 Mo    0.06098    0.19920    0.17911
 69 O    -0.03765   -0.35697    0.62626
 70 O     0.00203   -0.34863    0.55896
 71 O     0.00092   -0.06399   -0.15015
 72 N    -0.01014   -0.08014    0.02717
 73 N     0.00703    0.04572   -0.02715
 74 O     0.00373   -0.01827   -0.03195
 75 H     0.01386   -0.04565    0.02035

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O   HO                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.489606    1.470424   24.526462    ( 0.0000,  0.0000,  0.0000)
  73 N      3.694020    1.029749   25.623357    ( 0.0000,  0.0000,  0.0000)
  74 O      3.337012    1.906709   26.758046    ( 0.0000,  0.0000,  0.0000)
  75 H      2.897393    2.691673   26.348795    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:51:39  -2.84   +inf  -637.489072    3      1      
iter:   2  15:53:44  -3.04  -2.83  -638.310539    3      1      
iter:   3  15:55:49  -3.38  -2.10  -637.448455    3      1      
iter:   4  15:57:54  -3.89  -3.24  -637.445842    3      1      
iter:   5  16:00:00  -4.31  -3.63  -637.444348    3      1      
iter:   6  16:02:06  -4.41  -3.89  -637.442542    3      1      
iter:   7  16:04:12  -4.51  -3.87  -637.442365    2      1      
iter:   8  16:06:18  -4.75  -3.94  -637.443366    3      1      
iter:   9  16:08:23  -5.14  -4.28  -637.442829    2      1      
iter:  10  16:10:29  -5.47  -4.17  -637.443536    2      1      
iter:  11  16:12:35  -5.60  -4.23  -637.443345    2      1      
iter:  12  16:14:41  -5.91  -4.41  -637.442737    2      1      
iter:  13  16:16:48  -6.33  -4.29  -637.443052    2      1      
iter:  14  16:18:54  -6.59  -4.73  -637.443162    2      1      
iter:  15  16:21:00  -6.65  -4.80  -637.443054    2      1      
iter:  16  16:23:06  -7.04  -4.97  -637.443290    2      1      
iter:  17  16:25:12  -7.17  -4.59  -637.443064    2      1      
iter:  18  16:27:17  -7.54  -5.02  -637.442899    2      1      

Converged after 18 iterations.

Dipole moment: (-56.355061, -47.659758, -0.512749) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.033353
Potential:     -421.986708
External:        +0.000000
XC:            -441.812627
Entropy (-ST):   -1.305186
Local:          +12.975676
--------------------------
Free energy:   -638.095492
Extrapolated:  -637.442899

Fermi level: -5.35180

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.26439    0.06542
  0   319     -5.26334    0.06494
  0   320     -5.22333    0.04816
  0   321     -5.13114    0.02203

  1   318     -5.48802    0.35383
  1   319     -5.45299    0.32595
  1   320     -5.43138    0.30626
  1   321     -5.38629    0.26016



Forces in eV/Ang:
  0 O    -0.00052    0.00504    0.78192
  1 Mo    0.00315   -0.00013   -3.09420
  2 Mo   -0.00043    0.00221    2.36517
  3 O     2.47229    0.00214   -0.42245
  4 O    -2.47082    0.00038   -0.42356
  5 O     0.00129    0.01137    2.39236
  6 O    -0.00010    0.00354   -3.05351
  7 Mo   -0.00132   -0.17812    0.01389
  8 Mo   -0.00657    0.04671   -0.47233
  9 O     2.59771    0.02413   -0.18730
 10 O    -2.59512    0.03191   -0.19256
 11 O     0.00047   -0.00107    2.28901
 12 O     0.00213    0.03163    0.00926
 13 Mo    0.04087   -0.10533   -0.03001
 14 Mo   -0.01270    0.03689    0.02873
 15 O     0.02868    0.00877   -0.02372
 16 O    -0.02360    0.01434   -0.01666
 17 O     0.02857   -0.32955   -0.46449
 18 O     0.00840   -0.02247   -0.02737
 19 Mo   -0.02873    0.04606    0.14052
 20 Mo   -0.11975    0.25406    1.69038
 21 O    -0.06697   -0.20670   -0.38895
 22 O     0.08431   -0.09131   -0.19057
 23 O     0.03789    0.02613   -0.15027
 24 O     0.00472    0.00352    0.78863
 25 Mo   -0.00367   -0.03790   -3.11025
 26 Mo   -0.00009   -0.00252    2.36090
 27 O     2.47356    0.00036   -0.42660
 28 O    -2.47426   -0.00164   -0.42633
 29 O     0.00045    0.03060    2.37060
 30 O    -0.00028   -0.01612   -3.01857
 31 Mo    0.00312    0.23377    0.09627
 32 Mo    0.00685   -0.02499   -0.40870
 33 O     2.62798   -0.01755   -0.23982
 34 O    -2.63347   -0.01107   -0.24256
 35 O    -0.00032    0.07242    2.22367
 36 O    -0.00053   -0.04392    0.11542
 37 Mo    0.00583    0.14758    0.18402
 38 Mo   -0.00742    0.01425   -0.03844
 39 O    -0.00412   -0.03252   -0.01719
 40 O    -0.00158   -0.04062   -0.01532
 41 O    -0.03719   -0.25748    0.73361
 42 O    -0.00359   -0.02158    0.04225
 43 Mo    0.03151   -0.15209    0.04292
 44 Mo    0.01377    0.06934   -3.09667
 45 O    -0.12871    0.36560    0.16219
 46 O     0.09615    0.42787    0.00940
 47 O     0.00960   -0.14040    0.13537
 48 O    -0.00372    0.00097    0.78697
 49 Mo   -0.00119   -0.00036   -3.10676
 50 Mo   -0.00071   -0.00014    2.35044
 51 O     2.46390    0.00087   -0.42685
 52 O    -2.46325   -0.00067   -0.42632
 53 O    -0.00080    0.01775    2.37481
 54 O    -0.00022    0.01258   -3.01710
 55 Mo    0.00462   -0.02580    0.29202
 56 Mo   -0.00451   -0.06802   -0.24094
 57 O     2.61089    0.02153   -0.25081
 58 O    -2.61715    0.02531   -0.25691
 59 O    -0.00396   -0.03270    2.41723
 60 O    -0.00627   -0.03403    0.08133
 61 Mo    0.02913    0.22071   -0.01093
 62 Mo   -0.00739   -0.06828   -0.01003
 63 O    -0.02432    0.00761    0.01213
 64 O     0.02333    0.03285    0.00125
 65 O    -0.00819   -0.01586    0.01251
 66 O     0.00561   -0.00235    0.01275
 67 Mo    0.02420    0.39398   -0.05322
 68 Mo    0.06465    0.20583    0.17824
 69 O    -0.03907   -0.35599    0.62621
 70 O     0.00217   -0.34824    0.55979
 71 O     0.00113   -0.06304   -0.14925
 72 N    -0.01033   -0.07075    0.14764
 73 N    -0.03926    0.04950   -0.09167
 74 O    -0.03306    0.00128   -0.02091
 75 H     0.04232   -0.09352    0.03059

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O   HO                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.491286    1.462619   24.526135    ( 0.0000,  0.0000,  0.0000)
  73 N      3.698910    1.025239   25.623886    ( 0.0000,  0.0000,  0.0000)
  74 O      3.337977    1.900978   26.754293    ( 0.0000,  0.0000,  0.0000)
  75 H      2.891674    2.681455   26.344316    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:53:37  -3.28   +inf  -637.560163    3      1      
iter:   2  16:55:42  -2.70  -2.61  -640.191704    3      1      
iter:   3  16:57:49  -3.05  -1.86  -637.448215    4      1      
iter:   4  16:59:55  -3.61  -3.21  -637.445522    3      1      
iter:   5  17:02:02  -4.20  -3.58  -637.444021    3      1      
iter:   6  17:04:09  -4.52  -4.02  -637.444050    2      1      
iter:   7  17:06:16  -4.71  -4.14  -637.443731    2      1      
iter:   8  17:08:23  -4.98  -4.28  -637.443646    2      1      
iter:   9  17:10:29  -5.26  -4.40  -637.443837    2      1      
iter:  10  17:12:36  -5.67  -4.40  -637.442789    2      1      
iter:  11  17:14:42  -5.80  -3.99  -637.443747    2      1      
iter:  12  17:16:48  -6.18  -4.53  -637.443303    2      1      
iter:  13  17:18:53  -6.41  -4.41  -637.443416    2      1      
iter:  14  17:20:58  -6.60  -4.65  -637.443531    2      1      
iter:  15  17:23:03  -6.77  -4.92  -637.443525    2      1      
iter:  16  17:25:08  -7.01  -5.00  -637.443644    2      1      
iter:  17  17:27:16  -7.38  -4.86  -637.443558    2      1      
iter:  18  17:29:23  -7.58  -5.18  -637.443598    2      1      

Converged after 18 iterations.

Dipole moment: (-56.357229, -47.677141, -0.505170) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.103528
Potential:     -422.023511
External:        +0.000000
XC:            -441.848774
Entropy (-ST):   -1.304566
Local:          +12.977442
--------------------------
Free energy:   -638.095881
Extrapolated:  -637.443598

Fermi level: -5.34505

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.25776    0.06548
  0   319     -5.25649    0.06489
  0   320     -5.21588    0.04790
  0   321     -5.12439    0.02204

  1   318     -5.48143    0.35395
  1   319     -5.44575    0.32552
  1   320     -5.42496    0.30657
  1   321     -5.37910    0.25970



Forces in eV/Ang:
  0 O    -0.00050    0.00505    0.78257
  1 Mo    0.00321   -0.00015   -3.09425
  2 Mo   -0.00042    0.00222    2.36443
  3 O     2.47100    0.00218   -0.42262
  4 O    -2.46951    0.00039   -0.42374
  5 O     0.00131    0.01141    2.39156
  6 O    -0.00010    0.00354   -3.05414
  7 Mo   -0.00139   -0.17811    0.01251
  8 Mo   -0.00652    0.04662   -0.47297
  9 O     2.59728    0.02403   -0.18787
 10 O    -2.59461    0.03193   -0.19313
 11 O     0.00048   -0.00104    2.28884
 12 O     0.00223    0.03170    0.00827
 13 Mo    0.04146   -0.10573   -0.03060
 14 Mo   -0.01280    0.03675    0.02683
 15 O     0.02894    0.00896   -0.02453
 16 O    -0.02378    0.01452   -0.01755
 17 O     0.02906   -0.32651   -0.46337
 18 O     0.00852   -0.02266   -0.02794
 19 Mo   -0.03094    0.04457    0.13809
 20 Mo   -0.12089    0.24050    1.71009
 21 O    -0.05833   -0.21352   -0.40125
 22 O     0.07982   -0.09314   -0.19579
 23 O     0.03873    0.02663   -0.14659
 24 O     0.00478    0.00349    0.78925
 25 Mo   -0.00377   -0.03782   -3.11032
 26 Mo   -0.00009   -0.00257    2.36013
 27 O     2.47223    0.00037   -0.42679
 28 O    -2.47295   -0.00166   -0.42651
 29 O     0.00044    0.03053    2.36978
 30 O    -0.00030   -0.01605   -3.01919
 31 Mo    0.00317    0.23381    0.09496
 32 Mo    0.00691   -0.02501   -0.40950
 33 O     2.62742   -0.01759   -0.24038
 34 O    -2.63302   -0.01098   -0.24311
 35 O    -0.00027    0.07247    2.22330
 36 O    -0.00051   -0.04431    0.11473
 37 Mo    0.00500    0.14857    0.18188
 38 Mo   -0.00732    0.01473   -0.04057
 39 O    -0.00364   -0.03266   -0.01786
 40 O    -0.00195   -0.04076   -0.01599
 41 O    -0.03756   -0.25884    0.73342
 42 O    -0.00352   -0.02136    0.04284
 43 Mo    0.02992   -0.15008    0.04088
 44 Mo    0.01458    0.07143   -3.09804
 45 O    -0.12688    0.36500    0.16506
 46 O     0.09719    0.42757    0.01230
 47 O     0.00967   -0.14196    0.13758
 48 O    -0.00381    0.00100    0.78759
 49 Mo   -0.00116   -0.00041   -3.10673
 50 Mo   -0.00072   -0.00010    2.34972
 51 O     2.46259    0.00085   -0.42703
 52 O    -2.46194   -0.00070   -0.42650
 53 O    -0.00083    0.01778    2.37405
 54 O    -0.00020    0.01250   -3.01771
 55 Mo    0.00464   -0.02583    0.29073
 56 Mo   -0.00457   -0.06790   -0.24199
 57 O     2.61033    0.02153   -0.25132
 58 O    -2.61659    0.02534   -0.25744
 59 O    -0.00400   -0.03276    2.41691
 60 O    -0.00646   -0.03366    0.08107
 61 Mo    0.02943    0.22076   -0.01241
 62 Mo   -0.00737   -0.06860   -0.01214
 63 O    -0.02403    0.00741    0.01170
 64 O     0.02275    0.03294    0.00082
 65 O    -0.00829   -0.01704    0.01069
 66 O     0.00582   -0.00276    0.01337
 67 Mo    0.02429    0.39433   -0.05669
 68 Mo    0.06701    0.20845    0.17849
 69 O    -0.03776   -0.35587    0.62460
 70 O     0.00006   -0.34822    0.55843
 71 O     0.00132   -0.06213   -0.14792
 72 N    -0.01976   -0.03004    0.10908
 73 N    -0.03679    0.03321   -0.13227
 74 O    -0.04406   -0.01371    0.00061
 75 H     0.03597   -0.08202    0.02654

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O   HO                 
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Oo   MoOO              
               O    Mo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 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      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 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      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 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      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.492021    1.456568   24.526107    ( 0.0000,  0.0000,  0.0000)
  73 N      3.702015    1.021863   25.622935    ( 0.0000,  0.0000,  0.0000)
  74 O      3.337718    1.896092   26.751393    ( 0.0000,  0.0000,  0.0000)
  75 H      2.887445    2.672851   26.341480    ( 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  17:37:52  -3.53   +inf  -637.455067    3      1      
iter:   2  17:39:58  -3.31  -2.93  -638.058465    3      1      
iter:   3  17:42:04  -3.62  -2.23  -637.443107    3      1      
iter:   4  17:44:10  -4.29  -3.56  -637.444711    3      1      
iter:   5  17:46:17  -4.77  -3.68  -637.444288    3      1      
iter:   6  17:48:23  -5.02  -4.05  -637.443974    2      1      
iter:   7  17:50:30  -5.37  -4.26  -637.444635    2      1      
iter:   8  17:52:37  -5.43  -4.10  -637.443403    3      1      
iter:   9  17:54:44  -5.64  -4.10  -637.443982    2      1      
iter:  10  17:56:48  -5.85  -4.55  -637.443869    2      1      
iter:  11  17:58:54  -6.21  -4.49  -637.443913    2      1      
iter:  12  18:01:00  -6.37  -4.64  -637.443716    2      1      
iter:  13  18:03:06  -6.61  -4.51  -637.444214    2      1      
iter:  14  18:05:12  -6.82  -4.52  -637.443972    2      1      
iter:  15  18:07:17  -7.03  -5.05  -637.443994    2      1      
iter:  16  18:09:23  -7.31  -5.10  -637.444028    2      1      
iter:  17  18:11:29  -7.58  -5.04  -637.443908    2      1      

Converged after 17 iterations.

Dipole moment: (-56.358437, -47.690478, -0.502366) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746485.630492)

Kinetic:       +214.376052
Potential:     -422.227365
External:        +0.000000
XC:            -441.918436
Entropy (-ST):   -1.304754
Local:          +12.978219
--------------------------
Free energy:   -638.096285
Extrapolated:  -637.443908

Fermi level: -5.34216

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.25478    0.06544
  0   319     -5.25367    0.06493
  0   320     -5.21335    0.04804
  0   321     -5.12152    0.02204

  1   318     -5.47831    0.35378
  1   319     -5.44311    0.32574
  1   320     -5.42197    0.30647
  1   321     -5.37642    0.25993


